# ---------------------------------------------------
#             ener_lib.cif              4-APR-95/31-MAY-00
# ---------------------------------------------------
#
data_energy
#
# ---------------------------------------------------
#      _dictionary_name		ciflibdic
#      _dictionary_version	2.0
# ---------------------------------------------------
#   -----------   Description of atom's type --------
#HEADER        C Carbon PI
#ATOMTYPE CSP  = with triple bond
#ATOMTYPE CSP1 = with triple bond and 1 hydrogen
#HEADER        C Carbon SP2
#ATOMTYPE C    = without hydrogen ( carbonyl C )
#ATOMTYPE C1   = connected to 1 hydrogen
#ATOMTYPE C2   = connected to 2 hydrogens
#ATOMTYPE CR1  = between two pyrrole units
#ATOMTYPE CR1H = CR1 connected to 1 hydrogen ( CHA of HEME )
#ATOMTYPE CR15 = connected to 1 hydrogen in 5 atoms ring ( CE1 of HIS)
#ATOMTYPE CR16 = connected to 1 hydrogen in 6 atoms ring ( CE1 of PHE)
#ATOMTYPE CR6  = without hydrogen in 6 atoms ring
#ATOMTYPE CR5  = without hydrogen in 5 atoms ring
#ATOMTYPE CR56 = between two atoms in 5-6 rings ( CD2 CE2 of TRP )
#ATOMTYPE CR55 = between two atoms in 5-5 rings
#ATOMTYPE CR66 = between two atoms in 6-6 rings
#HEADER        C Carbon SP3
#ATOMTYPE CH1  = connected to 1 hydrogen  ( CA of most amono acids )
#ATOMTYPE CH2  = connected to 2 hydrogens ( CB of most amono acids)
#ATOMTYPE CH3  = connected to 3 hydrogens ( CD1 CD2 of LEUCINE)
#ATOMTYPE CT   = without hydrogen
#ATOMTYPE SI   = tetragonal silicon
#ATOMTYPE SI1  = other silicons
#HEADER        H Hydrogen
#ATOMTYPE HCH  = hydrogen of aliphatic group
#ATOMTYPE HCR  = hydrogen of aromatic group
#ATOMTYPE HNC1 = hydrogen connected to NC1
#ATOMTYPE HNC2 = hydrogen connected to NC2
#ATOMTYPE HNC3 = hydrogen connected to NC3
#ATOMTYPE HNH1 = hydrogen connected to NH1
#ATOMTYPE HNH2 = hydrogen connected to NH2
#ATOMTYPE HNR5 = hydrogen connected to NR15
#ATOMTYPE HNR6 = hydrogen connected to NR16
#ATOMTYPE HOH1 = hydrogen connected to OH1
#ATOMTYPE HOH2 = hydrogen of water
#ATOMTYPE HSH1 = hydrogen of sulphur
#HEADER        N Nitrogen PI
#ATOMTYPE NS   = without hydrogen ( triple bond )
#ATOMTYPE NS1  = connected to 1 hydrogen
#HEADER        N Nitrogen SP2
#ATOMTYPE N    = without hydrogen ( N  of PRO )
#ATOMTYPE NC1  = connected to 1 hyd. in a charged group ( NE of ARG )
#ATOMTYPE NC2  = connected to 2 hyd. in a charged group ( NH2 of ARG )
#ATOMTYPE NH1  = connected to 1 hydrogen ( N of main chain )
#ATOMTYPE NH2  = connected to 2 hydrogen ( NE2 of GLU )
#ATOMTYPE NPA  = without hydrogen ( NA and NC of HEME )
#ATOMTYPE NPB  = without hydrogen ( NB and ND of HEME )
#ATOMTYPE NRD5 = without hydrogen but with electronic doublet in 5 atoms ring
#ATOMTYPE NRD6 = without hydrogen but with electronic doublet in 6 atoms ring
#ATOMTYPE NR15 = connected to 1 hyd. in 5 atoms ring ( ND1 of HIS )
#ATOMTYPE NR16 = connected to 1 hyd. in 6  atoms ring
#ATOMTYPE NR5  = connected to 3 atoms in 5 atoms ring ( N9 of ADE )
#ATOMTYPE NR6  = connected to 3 atoms in 6 atoms ring ( N1 of CYT )
#HEADER        N Nitrogen SP3
#ATOMTYPE NT   = without hydrogen
#ATOMTYPE NT1  = connected to 1 hydrogen
#ATOMTYPE NT2  = connected to 2 hydrogens
#ATOMTYPE NT3  = connected to 3 hydrogens
#ATOMTYPE P    = tetragonal P with four bonds
#ATOMTYPE P1   = with three bonds. Planar?
#HEADER        O Oxygen SP2
#ATOMTYPE O    = without  NET charge ( O of main chain )
#ATOMTYPE OC   = with a NET charge   ( OE1 OE2 of GLU )
#ATOMTYPE OP   = with a NET charge connected to P (O1P of phosphate group )
#ATOMTYPE OS   = with a NET charge connected to S ( O1 of sulphate group )
#ATOMTYPE OB   = with a NET charge connected to B
#HEADER        O Oxygen SP3
#ATOMTYPE O2   = connected to 2 atoms ( O4' of ribose )
#ATOMTYPE OC2  = with a NET charge connected to 2 ATOMS ( O3' of ribose )
#ATOMTYPE OH1  = oxygen of alcohol groups ( OG1 of THR )
#ATOMTYPE OH2  = oxygen of water
#ATOMTYPE OHA  = oxygen of water in MO6
#ATOMTYPE OHB  = oxygen of water in MO6
#ATOMTYPE OHC  = oxygen of water in MO6
#HEADER        S Sulphur
#ATOMTYPE S    = sulphur without hydrogen
#ATOMTYPE SH1  = sulphur with a hydrogen ( SG of CYS )
#ATOMTYPE S3   = sulphur with 3 bonds (sulphoxide)
#ATOMTYPE S2   = sulphur with 2 bonds (methionine)
#ATOMTYPE S1   = sulphur with 1 double bond
#HEADER        Fe
#ATOMTYPE FE   = iron
#HEADER        P
#ATOMTYPE P    = phosphorus
#HEADER        Zn
#ATOMTYPE ZN   = zinc
#END
# ---------------------------------------------------
#
# --- ATOM ---
#
loop_
_lib_atom.type
_lib_atom.weight
_lib_atom.hb_type
_lib_atom.vdw_radius
_lib_atom.vdwh_radius
_lib_atom.ion_radius
_lib_atom.element
_lib_atom.valency
_lib_atom.sp
_lib_atom.vdw_radius_neutron
#
#  _type         atomic chemical type
#  _weight       atomic weight
#  _hb_type      donnor/acceptor's type:
#                     N=neither
#                     D=donnor
#                     A=acceptor
#                     B=both
#                     H=hydrogen candidate to hydrogen bonding
#   _vdw_radius  Van-Der-Waals radius
#   _vdwh_radius  Van-Der-Waals radius for atom+H
#  Ionic radii for most of the atoms without hydrogens are
#  http://www.webelements.com/webelements/elements/text/radii/N.html
#
#  or
#  Chemstry of the elements by Greenwood and Earnshaw
#  VDW radii of carbon atoms with hydrogen have been taken from paper
#   Li and Nussinov, Proteins, 32 111-127 (1998)
#
 CSP     12.01150  N     1.700     1.700     .     C   4  1  .
 CSP1    12.01150  N     1.700     1.700     .     C   4  1  .
 C       12.01150  N     1.700     1.750     .     C   4  2  .
 C1      12.01150  N     1.700     1.820     .     C   4  2  .
 C2      12.01150  N     1.700     1.800     .     C   4  2  .
 CR1     12.01150  N     1.700     1.800     .     C   4  2  .
 CR2     12.01150  N     1.700     1.800     .     C   4  2  .
 CR1H    12.01150  N     1.700     1.800     .     C   4  2  .
 CR15    12.01150  N     1.750     1.740     .     C   4  2  .
 CR5     12.01150  N     1.750     1.740     .     C   4  2  .
 CR56    12.01150  N     1.750     1.740     .     C   4  2  .
 CR55    12.01150  N     1.750     1.740     .     C   4  2  .
 CR16    12.01150  N     1.750     1.820     .     C   4  2  .
 CR6     12.01150  N     1.750     1.740     .     C   4  2  .
 CR66    12.01150  N     1.750     1.740     .     C   4  2  .
 CH1     12.01150  N     1.700     1.950     .     C   4  3  .
 CH2     12.01150  N     1.700     1.920     .     C   4  3  .
 CH3     12.01150  N     1.700     1.940     .     C   4  3  .
 CT      12.01150  N     1.700     1.850     .     C   4  3  .
#
 NS      14.00670  N     1.550     1.600    1.32   N   3  1  .
 N       14.00670  N     1.550     1.600    1.32   N   3  2  .
 NC1     14.00670  D     1.550     1.600    1.32   N   3  2  .
 NH1     14.00670  D     1.550     1.600    1.32   N   3  2  .
 NC2     14.00670  D     1.550     1.600    1.32   N   3  2  .
 NH2     14.00670  D     1.550     1.600    1.32   N   3  2  .
 NC3     14.00670  D     1.550     1.600    1.32   N   3  2  .
 NT      14.00670  D     1.550     1.600    1.32   N   3  3  .
 NT1     14.00670  D     1.550     1.600    1.32   N   3  3  .
 NT2     14.00670  D     1.550     1.600    1.32   N   3  3  .
 NT3     14.00670  D     1.550     1.600    1.32   N   3  3  .
 NPA     14.00670  A     1.550     1.600    1.32   N   3  2  .
 NPB     14.00670  A     1.550     1.600    1.32   N   3  2  .
 NR5     14.00670  N     1.550     1.600    1.32   N   3  2  .
 NR15    14.00670  D     1.550     1.600    1.32   N   3  2  .
 NRD5    14.00670  A     1.550     1.600    1.32   N   3  2  .
 NR56    14.00670  A     1.550     1.600    1.32   N   3  2  .
 NR55    14.00670  A     1.550     1.600    1.32   N   3  2  .
 NR6     14.00670  N     1.550     1.600    1.32   N   3  2  .
 NR66    14.00670  N     1.550     1.600    1.32   N   3  2  .
 NR16    14.00670  D     1.550     1.600    1.32   N   3  2  .
 NRD6    14.00670  A     1.550     1.600    1.32   N   3  2  .
#
 OS      15.99940  A     1.400     1.520    1.28   O   2  2  .
 O       15.99940  A     1.400     1.520    1.28   O   2  2  .
 O2      15.99940  A     1.400     1.520    1.28   O   2  3  .
 OH1     15.99940  B     1.400     1.520    1.28   O   2  3  .
 OH2     15.99940  B     1.400     1.520    1.28   O   2  3  .
 OHA     15.99940  B     1.400     1.680    1.28   O   2  3  .
 OHB     15.99940  B     1.400     1.680    1.28   O   2  3  .
 OHC     15.99940  B     1.400     1.680    1.28   O   2  3  .
 OC2     15.99940  A     1.400     1.520    1.28   O   2  2  .
 OC      15.99940  A     1.400     1.520    1.28   O   2  2  .
 OP      15.99940  A     1.400     1.520    1.28   O   2  2  .
 OB      15.99940  A     1.400     1.520    1.28   O   2  2  .
#
 P       30.97380  N     1.800     1.88     0.59   P   5  .  .
 P1      30.97380  N     1.800     1.88     0.59   P   5  .  .
 PS      30.97380  N     1.800     1.90     0.59   P   5  .  .
 S       32.06400  A     1.800     1.88     0.4    S   2  .  .
 S3      32.06400  A     1.800     1.88     0.4    S   4  .  .
 S2      32.06400  A     1.800     1.88     0.4    S   2  .  .
 S1      32.06400  A     1.800     1.88     0.4    S   2  .  .
 ST      32.06400  A     1.800     1.88     0.4    S   6  .  .
 SH1     32.06400  B     1.800     1.950    0.4    S   2  .  .
#
 H        1.00800  N     1.220      .     .     H   1  .  1.17
 HCH      1.00800  N     1.220      .     .     H   1  .  1.17
 HCH1     1.00800  N     1.220      .     .     H   1  .  1.17
 HCH2     1.00800  N     1.220      .     .     H   1  .  1.17
 HCH3     1.00800  N     1.220      .     .     H   1  .  1.17
 HCR1     1.00800  N     1.050      .     .     H   1  .  1.0
 HC2      1.00800  N     1.220      .     .     H   1  .  1.17
 HC1      1.00800  N     1.220      .     .     H   1  .  1.17
 HC2      1.00800  N     1.220      .     .     H   1  .  1.17
 HCR5     1.00800  N     1.050      .     .     H   1  .  1.0
 HCR6     1.00800  N     1.050      .     .     H   1  .  1.0
 HNC1     1.00800  H     1.050      .     .     H   1  .  1.0
 HNC2     1.00800  H     1.050      .     .     H   1  .  1.0
 HNH1     1.00800  H     1.050      .     .     H   1  .  1.0
 HNH2     1.00800  H     1.050      .     .     H   1  .  1.0
 HNR5     1.00800  H     1.050      .     .     H   1  .  1.0
 HNR6     1.00800  H     1.050      .     .     H   1  .  1.0
 HNT1     1.00800  H     1.050      .     .     H   1  .  1.0
 HNT2     1.00800  H     1.050      .     .     H   1  .  1.0
 HNT3     1.00800  H     1.050      .     .     H   1  .  1.0
 HOH1     1.00800  H     1.050      .     .     H   1  .  1.0
 HOH2     1.00800  H     1.050      .     .     H   1  .  1.0
 HOHA     1.00800  H     1.050      .     .     H   1  .  1.0
 HOHB     1.00800  H     1.050      .     .     H   1  .  1.0
 HOHC     1.00800  H     1.050      .     .     H   1  .  1.0
 HSH1     1.00800  H     1.050      .     .     H   1  .  1.0
#
 SI      28.0855   N     2.10       .    0.40   SI   4  3  .
 SI1     28.0855   N     2.10       .    0.40   SI   4  .  .
 GE      72.59     N     2.10       .    0.40   GE   1  .  .
 GE1     72.59     N     2.10       .    0.40   GE   1  .  .
 SN     118.69     N     2.17       .    0.69   SN   1  .  .
 PB     207.2      N     2.02       .    0.79   PB   1  .  .
#
 LI       6.941    N     1.82       .    0.73   LI   1  .  .
 NA      22.990    N     2.27       .    1.13   NA   1  .  .
 K       30.0983   N     2.75       .    1.51   K    1  .  .
 RB      85.468    N     2.00       .    1.48   RB   1  .  .
 CS     132.905    N     2.98       .    1.81   CS   1  .  .
 FR     223.0      N     .          .    1.94   FR   1  .  .
#
 BE       9.0123   N     1.12       .    0.41   BE   1  .  .
 MG      24.30500  N     1.73       .    0.71   MG   1  .  .
 CA      40.08000  N     1.94       .    1.14   CA   1  .  .
 SR      87.62     N     2.19       .    1.32   SR   1  .  .
 BA     137.33     N     2.53       .    1.49   BA   1  .  .
 RA     226.025    N     2.15       .    1.62   RA   1  .  .
#
 SC      44.9559   N     1.60       .    0.885  SC   1  .  .
 Y       88.9059   N     1.80       .    1.04   Y    1  .  .
 LA     138.9055   N     1.95       .    1.172  LA   1  .  .
 CE     140.12     N     1.85       .    1.01   CE   1  .  .
 PR     140.9077   N     1.85       .    0.99   PR   1  .  .
 ND     144.24     N     1.85       .    1.123  ND   1  .  .
 PM        .       N      .         .    1.11   PM   1  .  .
 SM     150.36     N     1.85       .    1.098  SM   1  .  .
 EU     151.96     N     1.85       .    1.087  EU   1  .  .
 GD     157.25     N     1.80       .    1.078  GD   1  .  .
 TB     158.9254   N     1.75       .    0.90   TB   1  .  .
 DY     162.50     N     1.75       .    1.052  DY   1  .  .
 HO     164.9304   N     1.75       .    1.041  HO   1  .  .
 ER     167.26     N     1.75       .    1.03   ER   1  .  .
 TM     168.9342   N     1.75       .    1.02   TM   1  .  .
 YB     173.04     N     1.75       .    1.008  YB   1  .  .
 LU     174.967    N     1.75       .    1.001  LU   1  .  .
#
 AC     227.028    N     1.95       .    1.26   AC   1  .  .
 TH     232.0      N     1.80       .    1.08   TH   1  .  .
 PA     231.0      N     1.80       .    0.92   PA   1  .  .
 U      238.0      N     1.86       .    0.66   U    1  .  .
 NP     237.0      N     1.75       .    0.85   NP   1  .  .
 PU     239.0      N     1.75       .    0.85   PU   1  .  .
 AM     241.0      N     1.75       .    0.99   AM   1  .  .
 CM     244.0      N      .         .    0.99   CM   1  .  .
 BK     249.0      N      .         .    0.97   BK   1  .  .
 CF     252.0      N      .         .    0.961  CF   1  .  .
 ES     253.0      N      .         .     .     ES   1  .  .
 FM     257.0      N      .         .     .     FM   1  .  .
 MD     256.0      N      .         .     .     MD   1  .  .
 NO     255.0      N      .         .     .     NO   1  .  .
 LR     256.0      N      .         .     .     LR   1  .  .
#
 TI     47.88      N     1.40       .    0.56   TI   1  .  .
 ZR     91.22      N     1.55       .    0.73   ZR   1  .  .
 HF    178.49      N     1.55       .    0.72   HF   1  .  .
 RF      .         N      .         .     .     RF   1  .  .
#
 V      50.9415    N     1.35       .    0.68   V    1  .  .
 NB     92.9064    N     1.45       .    0.62   NB   1  .  .
 TA    180.9479    N     1.45       .    0.78   TA   1  .  .
 DB       .        N      .         .     .     DB   1  .  .
#
 CR     51.996     N     1.40       .    0.53   CR   1  .  .
 MO     95.94      N     1.45       .    0.55   MO   1  .  .
 W     183.85      N     1.35       .    0.56   W    1  .  .
 SG       .        N      .         .     .     SG   1  .  .
#
 MN     54.938     N     1.40       .   0.46    MN   1  .  .
 TC     98.906     N     1.35       .   0.51    TC   1  .  .
 RE    186.207     N     1.35       .   0.52    RE   1  .  .
 BH      .         N      .         .    .      BH   1  .  .
#
 FE     55.847     N     1.40       .   0.68    FE   1  .  .
 RU    101.07      N     1.30       .   0.52    RU   1  .  .
 OSE   190.2       N     1.30       .   0.53    OS   1  .  .
 HS       .        N      .         .    .      HS   1  .  .
#
 CO     58.9332    N     1.35       .   0.54    CO   1  .  .
 RH    102.9055    N     1.35       .   0.69    RH   1  .  .
 IR    192.22      N     1.35       .   0.71    IR   1  .  .
 MT       .        N      .         .    .      MT   1  .  .
#
 NI    58.69       N     1.63       .   0.63    NI   1  .  .
 PD   106.42       N     1.63       .   0.78    PD   1  .  .
 PT   195.08       N     1.75       .   0.71    PT   1  .  .
#
 CU    63.546      N     1.40       .   0.71    CU   1  .  .
 AG   107.868      N     1.72       .   0.81    AG   1  .  .
 AU   196.9665     N     1.66       .   0.71    AU   1  .  .
#
 ZN    65.38       N     1.39       .   0.74    ZN   1  .  .
 CD   112.41       N     1.58       .   0.92    CD   1  .  .
 HG   200.59       N     1.55       .   1.10    HG   1  .  .
#
 B       10.81     N     0.85       .   0.25    B    1  .  .
 AL      26.98154  N     1.25       .   0.53    AL   1  .  .
 GA      69.72     N     1.87       .   0.61    GA   1  .  .
 IN     114.82     N     1.93       .   0.76    IN   1  .  .
 TL     204.383    N     1.96       .   0.89    TL   1  .  .
#
 AS     74.9216    N     1.85       .   0.475   AS   1  .  .
 AS1    74.9216    N     1.85       .   0.475   AS   1  .  .
 SB    121.75      N     1.8        .   0.90    SB   1  .  .
 BI    208.9804    N     1.8        .   0.90    BI   1  .  .
#
 SE     78.96      N     1.90       .   0.42    SE   1  .  .
 TE    127.60      N     2.06       .   0.57    TE   1  .  .
 PO    210.0       N     2.0        .   0.81    PO   1  .  .
#
 F      18.998     B     1.47       .   1.19    F    1  .  .
 CL     35.453     A     1.75       .   1.67    CL   1  .  .
 BR     79.904     N     1.85       .   0.73    BR   1  .  .
 I     126.9045    N     1.98       .   0.56    I    1  .  .
 AT    210.0       N     1.80       .   0.76    AT   1  .  .
#
 HE      4.0026    N     1.40       .    .      HE   1  .  .
 NE     20.179     N     1.54       .   1.12    NE   1  .  .
 AR     39.948     N     1.88       .   1.54    AR   1  .  .
 KR     83.80      N     2.02       .   1.69    KR   1  .  .
 XE    131.29      N     2.16       .   1.90    XE   1  .  .
 RN    222.0       N     2.20       .   2.0     RN   1  .  .
 DUM    16.0       N     0.6       0.6  0.6     O    .  .  .
 .        .        .      .         .    .      .    .  .  .
#
# ---   LIST OF SYNONYMS ---
#

loop_
_lib_synonym.atom_type
_lib_synonym.atom_alternative_type
#
  NT3      NH3
#
# ---  BONDS ---
#
loop_
_lib_bond.atom_type_1
_lib_bond.atom_type_2
_lib_bond.type
_lib_bond.const
_lib_bond.length
_lib_bond.value_esd
#
#  _atom_type  atomic chemical type
#  _const      constant KBOND
#  _value     equilibrium length of this bond BOND0
#              BOND - actual bond length
#
#              ENERGY = KBOND * ( BOND - BOND0 )**2
#
#    Values for bond distances and sigmas are from (where it is possible):
#   International tables for crystallography
#    Volume C, 1992,
#    Edited by AJC Wilson
#    Published for IUCr by Kluwer Academic Publishers, Dordrecht/Boston/London
#    For carbon-carbon etc
#    Section: Typical Interatomic distances: Organic compounds
#    Authors: FH Allen, O. Kennard, DG Watson, L Brammer, AG Orpen and R Taylor
#    pages:   685-706
#
#    For metal radii and distances.
#    Section: Typical interatomic distances: Organometallic Compounds and
#             Coordination complexes of the d- and f-block metals
#    Authors: AG Orpen, L. Brammer, FH Allen, O Kennard, DG Watson and R Taylor
#    pages:   707-791
#
 C    C    single    420.0      1.460  0.025
 C    C    double    420.0      1.330  0.020
 C1   C    single    420.000    1.475  0.020
 C1   C    double    420.000    1.340  0.020
 C1   C1   single    420.000    1.460  0.015
 C1   C1   double    420.000    1.330  0.014
 C2   C    double    420.000    1.320  0.030
 C2   C1   double    420.000    1.320  0.030
 C2   C2   double    420.000    1.320  0.030
 C    CR1  single    450.000    1.480  0.020
 C1   CR1  single    450.000    1.480  0.020
 C2   CR1  single    450.000    1.480  0.020
 CR15 CR15 aromatic  450.000    1.380  0.020
 CR5  C    single    405.000    1.490  0.016
 CR5  C1   single    405.000    1.483  0.015
 CR5  C2   single    405.000    1.483  0.020
 CR5  CR1  aromatic  450.000    1.455  0.020
 CR5  CR1H aromatic  450.000    1.455  0.020
 CR5  CR15 aromatic  450.000    1.387  0.020
 CR55 CR15 aromatic  450.000    1.390  0.020
 CR5  CR5  aromatic  450.000    1.390  0.020
 CR5  CR5  single    450.000    1.490  0.015
 CR55 CR5  aromatic  450.000    1.390  0.020
 CR55 CR5  single      .        1.490  0.020
 CR56 CR5  aromatic  450.000    1.390  0.020
 CR56 CR5  single    450.000    1.490  0.020
 CR56 CR56 aromatic  450.000    1.390  0.020
 CR56 CR56 single    450.000    1.490  0.020
 CR16 CR56 aromatic  450.000    1.390  0.020
 CR16 CR16 aromatic  450.000    1.390  0.020
 CR6  C    single    405.000    1.500  0.020
 CR6  C1   single    405.000    1.480  0.020
 CR6  C2   single    405.000    1.480  0.020
 CR6  CR5  single    450.000    1.490  0.015
 CR6  CR5  aromatic  450.000    1.390  0.015
 CR6  CR56 aromatic  450.000    1.390  0.020
 CR6  CR56 single    450.000    1.490  0.020
 CR6  CR16 aromatic  450.000    1.390  0.020
 CR6  CR6  aromatic  450.000    1.384  0.013
 CR6  CR6  single    450.000    1.487  0.015
 CR66 CR16 aromatic  450.000    1.390  0.015
 CR66 CR6  aromatic  450.000    1.390  0.015
 CR66 CR6  single    450.000    1.490  0.015
 CR66 CR66 aromatic  450.000    1.390  0.015
 CR66 CR66 single    450.000    1.490  0.015
 CR15  .   aromatic     .       1.390  0.020
 CR15  .   single       .       1.490  0.020
 CR5   .   aromatic     .       1.390  0.020
 CR5   .   single       .       1.490  0.020
 CR55  .   single       .       1.490  0.020
 CR55  .   aromatic     .       1.390  0.020
 CR56  .   single       .       1.490  0.020
 CR56  .   aromatic     .       1.390  0.020
 CR16  .   single       .       1.490  0.020
 CR16  .   aromatic     .       1.390  0.020
 CR6   .   single       .       1.490   .
 CR6   .   aromatic     .       1.390   .
 CR66  .   single       .       1.490   .
 CR66  .   aromatic     .       1.390   .
 CR1   .   single       .       1.500   .
 CR1H  .   single       .       1.500   .
 C     .   single       .       1.460   .
 C     .   double       .       1.330   .
 C1    .   single       .       1.480   .
 C1    .   double       .       1.330   .
 C2    .   single       .       1.480   .
 C2    .   double       .       1.330   .
 CH1   .   single       .       1.530   .
 CH1  C    single    405.000    1.500   0.020
 CH1  C1   single    405.000    1.510   0.020
 CH1  C2   single    405.000    1.510   0.020
 CH1  CR1  single    405.000    1.500   .
 CH1  CR5  single    405.000    1.480   0.020
 CH1  CR6  single    405.000    1.480   0.020
 CH1  CH1  single    200.000    1.524   0.020
 CH1  CSP  single    200.000    1.470   0.020
 CH2   .   single      .        1.524   0.020
 CH2  C    single    405.000    1.510   0.020
 CH2  C1   single    405.000    1.510   0.020
 CH2  C2   single    405.000    1.510   0.020
 CH2  CR1  single    405.000    1.500   0.020
 CH2  CR5  single    405.000    1.510   0.020
 CH2  CR6  single    405.000    1.511   0.020
 CH2  CH1  single    200.000    1.524   0.020
 CH2  CH2  single    200.000    1.524   0.020
 CH2  CSP  single    200.00     1.470   0.020
 CH3   .   single      .        1.524   0.020
 CH3  CSP  single    405.000    1.470   0.020
 CH3  C    single    405.000    1.500   0.020
 CH3  C1   single    405.000    1.510   0.020
 CH3  CR1  single    405.000    1.500   0.020
 CH3  CR5  single    405.000    1.506   0.020
 CH3  CR6  single    405.000    1.506   0.020
 CH3  CH1  single    200.000    1.524   0.020
 CH3  CH2  single    200.000    1.513   0.014
 CH3  CH3  single    200.000    1.530   0.014
 CSP  .    single      .        1.377   0.020
 CSP  CSP  single    200.000    1.377   0.012
 CSP  .    triple      .        1.180   0.020
 CSP1 .    triple      .        1.180   0.020
 CSP1 .    single      .        1.377   0.020
 CSP  CSP  triple    200.000    1.180   0.015
 CT   .    single      .        1.524   0.020
 CT   C    single    200.000    1.507   0.020
 CT   C1   single    200.000    1.510   0.020
 CT   C2   single    200.000    1.520   0.020
 CT   CR5  single    200.000    1.500   0.020
 CT   CR56 single    200.000    1.500   0.020
 CT   CR6  single    405.000    1.500   0.020
 CT   CH1  single    200.000    1.524   0.020
 CT   CH2  single    200.000    1.524   0.020
 CT   CH3  single    200.000    1.524   0.020
 CT   CT   single    200.000    1.524   0.020
 CT   CSP  single    200.000    1.470   0.020
 NS1  .    triple       .       1.170    .
 NS1  .    single       .       1.350    .      # ?
 NS   .    triple       .       1.170    .
 NS   .    single       .       1.350    .      # ?
 NS   CSP  triple       .       1.158    .
 NS   CSP1 triple       .       1.158    .
 NS   NS   triple       .       1.158    .      # ?
 N    .    single       .       1.410    .      # ?
 N    N    single       .       1.410    .      # ?
 N    .    deloc        .       1.30    0.020
 N    N    deloc        .       1.30    0.020
 N    .    double       .       1.24    0.020
 N    N    double       .       1.24    0.020
 N    C    double    471.000    1.260    .
 N    C    aromat    471.000    1.330    .
 N    C1   double    471.000    1.260    .
 N    C2   double    471.000    1.260    .
 N    CR6  single    422.000    1.400    .
 N    CR6  aromatic  422.000    1.355    .
 N    CR16 single    422.000    1.400    .
 N    CR16 aromatic  422.000    1.355    .
 N    CH1  single    422.000    1.455    .
 N    CH2  single    422.000    1.455    .
 N    CH3  single    422.000    1.455    .
 N    CT   single    422.000    1.455    .
 NC1  .    single    422.000    1.400    .
 NC1  C    deloc     471.000    1.339    .
 NC1  C1   deloc     471.000    1.327    .
 NC1  C2   deloc     471.000    1.327    .
 NC1  CH2  single    422.000    1.457    .
 NH1  .    single    422.000    1.400    .
 NH1  C    deloc     471.000    1.330    .
 NH1  C1   deloc     471.000    1.330    .
 NH1  C2   deloc     471.000    1.330    .
 NH1  CR6  deloc     471.000    1.350    .
 NH1  CR5  deloc     422.000    1.350    .
 NH1  CH1  single    422.000    1.450    .
 NH1  CH2  single    422.000    1.450    .
 NH1  CH3  single    422.000    1.450    .
 NH1  CT   single    422.000    1.450    .
 NC2  .    single      .        1.400    .
 NC2  C    deloc     400.000    1.336    0.017
 NC2  C1   deloc     400.000    1.336    0.017
 NC2  C2   deloc     400.000    1.336    0.017
 NC2  CR6  deloc     422.000    1.355    0.020
 NC2  CH1  single    422.000    1.457    .
 NC2  CH2  single    422.000    1.457    .
 NC3   .   single       .       1.410    .
 NC3  CH1  single    422.000    1.470    .    # ?
 NC3  CH2  single    422.000    1.470    .    # ?
 NH2  .    single       .       1.400    .
 NH2  C    deloc     471.000    1.332    0.020
 NH2  C1   deloc     471.000    1.332    0.020
 NH2  C2   deloc     471.000    1.332    0.020
 NH2  CR5  deloc     422.000    1.355    0.020
 NH2  CR6  deloc     471.000    1.355    0.020
 NH2  CH1  single    422.000    1.450    0.020
 NH2  CH2  single    422.000    1.450    0.020
 NT3   .   single      .        1.420     .
 NT3  CR6  single    422.000    1.488     .
 NT3  CH1  single    422.000    1.488    0.020
 NT3  CH2  single    422.000    1.488    0.020
 NT3  CH3  single    422.000    1.488    0.020
 NT3  CT   single    422.000    1.488    0.020
 NT3  C    single    422.000    1.420    0.020
 NT3  C1   single    422.000    1.420    0.020
 NT3  C2   single    422.000    1.420    0.020
 NT1  .    single      .        1.420    0.020
 NT2  .    single      .        1.420    0.020
 NT   .    single      .        1.420     .
 NT   C    single    422.000    1.416    0.020
 NT   C1   single    422.000    1.416    0.020
 NT   C2   single    422.000    1.416    0.020
 NT   CH1  single    422.000    1.469    0.020
 NT   CH2  single    422.000    1.469    0.020
 NT   CH3  single    422.000    1.469    0.020
 NPA   .   aromatic    .        1.31      .
 NPA   .   single      .        1.40      .
 NPA  CR5  aromatic  471.000    1.336    0.014
 NPA  CH1  single    422.000    1.450     .    # ?
 NPA  CT   single    422.000    1.450     .    # ?
 NPB   .   aromatic    .        1.310     .
 NPB   .   single      .        1.400     .
 NPB  CR5  aromatic  471.000    1.336     0.014
 NR5  .    aromatic    .        1.304     .
 NR5  .    single      .        1.400     .     # ?
 NR5  CR15 aromatic  440.000    1.337    0.020
 NR5  CR5  aromatic  471.000    1.337    0.020
 NR5  CR56 aromatic  436.000    1.337    0.020
 NR5  CR16 aromatic  471.000    1.337    0.020
 NR5  CR6  aromatic  471.000    1.337    0.020
 NR5  CH1  single    337.000    1.485    0.020
 NR5  CH3  single    337.000    1.485    0.020
 NR5  CT   single    337.000    1.485    0.020
 NR15  .   aromatic    .        1.304     .
 NR15  .   single      .        1.400     .
 NR15 NR15 aromatic  422.000    1.304     .
 NR15 CR15 aromatic  471.000    1.350     .
 NR15 CR5  aromatic  471.000    1.340     .
 NR15 CR56 aromatic  471.000    1.340     .
 NRD5  .   aromatic    .        1.304     .
 NRD5  .   single      .        1.404     .
 NRD5 CR15 aromatic  471.000    1.350     . #?
 NRD5 CR5  aromatic  471.000    1.350     .  #?
 NRD5 CR56 aromatic  471.000    1.350     .  #?
 NRD5 CR56 aromatic  414.000    1.390     .  #?
 NRD5 CR56 aromatic  471.000    1.350     .  #?
 NR56  .   aromatic    .        1.304     .
 NR56  .   single      .        1.400     .  # ?
 NR55 CR15 aromatic  450.000    1.390  0.020
 NR55 CR5  aromatic  450.000    1.390  0.020
 NR55 CR5  single      .        1.490  0.020
 NR55  .   single      .        1.400     .  # ?
 NR55  .   aromatic     .       1.390  0.020
 NR56 CR5  aromatic  448.000    1.337     .
 NR56 CR6  aromatic  448.000    1.337     .
 NR56 CR56 aromatic  448.000    1.337     .
 NR56 CR15 aromatic  448.000    1.337     .
 NR56 CR16 aromatic  448.000    1.337     .
 NR6   .   aromatic    .        1.304     .
 NR6   .   single      .        1.400     .
 NR6  CR16 aromatic  448.000    1.337     .
 NR6  CR6  single    424.000    1.410     .
 NR6  CR6  aromatic  424.000    1.337     .
 NR6  CR66 single    424.000    1.410     .
 NR6  CR66 aromatic  424.000    1.337     .
 NR6  CH1  single    337.000    1.465     .
 NR6  CH2  single    337.000    1.465     .
 NR6  CH3  single    337.000    1.465     .
 NR6  CT   single    337.000    1.465     .
 NR16 CR6  aromatic  422.000    1.337     .
 NR16  .   aromatic    .        1.304     .
 NR16  .   single      .        1.400     .
 NR16 CR16 aromatic  422.000    1.337     .
 NR16 CR66 aromatic  422.000    1.337     .
 NR16 CR56 aromatic  461.000    1.337     .
 NRD6  .   aromatic    .        1.330     .
 NRD6  .   single      .        1.400     .
 NRD6 CR56 aromatic  461.000    1.355     .  #?
 NR6  CR56 aromatic  461.000    1.337     .
 NRD6 CR16 aromatic  471.000    1.337     .  #?
 NRD6 CR6  aromatic  470.000    1.350     .  #?
 NRD6 CR66 aromatic  470.000    1.350     .  #?
 O    H    single      .        1.040     .
 O    .    single      .        1.469     .
 O    .    double      .        1.080     .
 O    C    single    580.000    1.330     .
 O    C    double    580.000    1.220     .
 O    C1   single    580.000    1.330     .
 O    C1   double    580.000    1.220     .
 O    C2   double    580.000    1.220     .
 O    CR15 single    580.000    1.370     .
 O    CR15 aromatic  580.000    1.250     .
 O    CR6  single    580.000    1.330     .
 O    CR6  aromatic  580.000    1.250     .
 O    CH1  single    400.000    1.420     .
 O    CH2  single    400.000    1.420     .
 O    CH3  single    400.000    1.413    0.018
 O    CT   single    400.000    1.430    0.015
 O    N    single    580.000    1.400     .
 O    N    double      .        1.220    0.020
 O2   .    single     .         1.469     .
 O2   C    single    580.000    1.454    0.016
 O2   C2   single    580.000    1.454    0.016
 O2   C1   single    580.000    1.454    0.016
 O2   CR5  aromatic  580.000    1.250     .
 O2   CR5  single      .        1.370     .
 O2   CR6  aromatic  580.000    1.250     .
 O2   CR6  single    580.000    1.370     .
 O2   CR66 aromatic  580.000    1.250     .
 O2   CR66 single      .        1.370     0.020
 O2   CH1  single    320.000    1.426     0.020
 O2   CH2  single    320.000    1.426     0.020
 O2   CH3  single    320.000    1.426     0.020
 O2   CT   single    320.000    1.426     0.020
 O2   NR15 aromatic  580.000    1.400     0.020
 OH1  .    single      .        1.469      .
 OH1  C    single    450.000    1.330     0.015
 OH1  C1   single    450.000    1.330     0.015
 OH1  C2   single    450.000    1.330     0.015
 OH1  CR15 single    450.000    1.362     0.015  # ? impossible
 OH1  CR6  single    450.000    1.362     0.015
 OH1  CH1  single    320.000    1.432     0.020
 OH1  CH2  single    320.000    1.432     0.020
 OH1  CH3  single    320.000    1.413     0.020
 OH1  CT   single    320.000    1.432     0.020
 OH1  N    single    450.000    1.392     0.015
 OH1  NH1  single    450.000    1.392     0.020
 OH1  NT   single    450.000    1.460     0.020
 OH1  NT3  single    450.000    1.460     0.020
 OC2   .   single      .        1.469     0.020
 OC2  CR15 single    580.000    1.354      .  #?
 OC2  CR15 aromatic  580.000    1.254      .  #?
 OC2  CH1  single    320.000    1.410      .
 OC2  CH2  single    320.000    1.410      .
 OC2  CT   single    320.000    1.410      .
 OC   .    single      .        1.150      .   #? for OC single and double
 OC   .    double      .        1.150      .   #? are equavalent
 OC   C    deloc     580.000    1.250      .   # bond should be delocalised
 OC   C1   deloc     580.000    1.250      .
 OC   C2   deloc     580.000    1.250      .
 OC   CH1  deloc     580.000    1.420      .  #impossible ?
 OP    .   single     .         1.150      .  # ?
 OP    .   double     .         1.150      .  # single and double are equavalent
 H     .   single     .         0.667     0.020
 HCH1  .   single     .         0.667      .
 HCH1 CH1  single    300.000    1.099     0.010
 HCH2  .   single     .         0.667      .
 HCH2 CH2  single    300.000    1.092     0.013
 HCH3  .   single     .         0.667      .
 HCH3 CH3  single    300.000    1.059     0.030
 HCR1  .   single     .         0.667      .
 HCR1 CR1  single    350.000    1.077     0.012 # impossible
 HCR1 CR1H single    350.000    1.077     0.012
 HC2   .   single     .         0.667      .
 HC2  C2   single    350.000    1.077     0.012
 HC1   .   single     .         0.667      .
 HC1  C1   single    350.000    1.077     0.012
 HCR5  .   single     .         0.667      .
 HCR5 CR15 single    350.000    1.083     0.011
 HCR6  .   single     .         0.667      .
 HCR6 CR16 single    350.000    1.083     0.011
 HNC1  .   single     .         0.667      .
 HNC1 NC1  single    405.000    1.009     0.020  #?
 HNC2  .   single     .         0.667      .
 HNC2 NC2  single    405.000    1.009     0.020   #?
 HNT1  .   single     .         0.667      .
 HNT1 NT1  single    405.000    1.033     0.022
 HNT2  .   single     .         0.667      .
 HNT2 NT2  single    405.000    1.033     0.022
 HNT3  .   single     .         0.667      .
 HNT3 NT3  single    405.000    1.033     0.022
 HNH1  .   single     .         0.667      .
 HNH1 NH1  single    405.000    1.010     0.020   #?
 HNH2  .   single     .         0.667      .
 HNH2 NH2  single    405.000    1.010     0.020
 HNR5  .   single     .         0.667      .
 HNR5 NR15 single    405.000    1.040     0.020  #?
 HNR6  .   single     .         0.667      .
 HNR6 NR16 single    405.000    1.040     0.020  #?
 HOH1  .   single     .         0.667      .
 HOH1 OH1  single    450.000    0.967     0.010
 HOH2  .   single     .         0.667      .
 HOH2 OH2  single    450.000    0.960     0.020 #?
 HOHA  .   single     .         0.667      .
 HOHA OHA  single    450.000    0.960     0.020 #?
 HOHB  .   single     .         0.667      .
 HOHB OHB  single    450.000    0.960     0.020 #?
 HOHC  .   single     .         0.667      .
 HOHC OHC  single    450.000    0.960     0.020 #?
 P    .    single     .         2.256      .
 P    .    double     .         2.050      .
 P    .    deloc      .         2.100     0.020
 P1   .    single     .         2.200     0.020
 P    O2   single    230.000    1.610      .
 P    OC2  single    230.000    1.610      .
 P    OP   deloc        .       1.510      .
 P    P    single       .       2.214   0.022
 P    P    double       .       2.030   0.030
 PS   PS   single       .       2.214   0.022
 PS   PS   double       .       2.030   0.030
 PS   .    single       .       2.114   0.040
 PS   .    double       .       1.930   0.040
#
 S    .    single      .        2.050      .
 S    .    double      .        1.890      .  # ?
 S    CH1  single    450.000    1.810      .
 S    CH2  single    450.000    1.810      .
 S    CH3  single    450.000    1.810      .
 S    OS   single    525.000    1.577      .
 S    OS   double    525.000    1.436      .
 S    OS   deloc        .       1.470      .
 S    O    single    525.000    1.577      .  # impossible
 S    O    double    525.000    1.436      .
 ST   .    single      .        2.050      .
 ST   .    double      .        1.80      0.020
 ST   .    deloc       .        1.80      0.020
 S2   .    single      .        2.00      0.020
 S1   .    double      .        1.80      0.020
 ST   OS   single    525.000    1.577      .
 ST   OS   double    525.000    1.436      .
 ST   OS   delocal   525.000    1.480      .
 ST   O    single    525.000    1.575      .
 ST   O    double    525.000    1.436      .
 S    S    single    500.000    2.036      .
 SH1  .    single     .         2.050      .
 SH1  CSP  single    450.000    1.680      .
 SH1  CH2  single    450.000    1.810      .
 SH1  HSH1 single    300.000    1.330      .    # ?
 FE   .    metal       .        2.470     0.040 # ?
 FE   NPA  metal     500.000    2.090     0.040 # ?
 FE   NPB  metal     500.000    2.090     0.040 # ?
 FE   NR5  metal     500.000    2.090     0.040 # ?
 FE   NRD5 metal     500.000    1.980     0.040 # ?
 FE   O    metal     500.000    2.040     0.040 # ?
 FE   S    metal     500.000    2.300     0.040
 MG   .    metal       .        2.670     0.040
 MG   NPA  metal     500.000    2.090      .
 MG   NPB  metal     500.000    2.090      .
 MG   OHA  metal     500.000    2.150      .  # ?
 MG   OHB  metal     500.000    2.150      .  # ?
 MG   OHC  metal     500.000    2.150      .  # ?
 MG   O    metal     500.000    2.180      .  # ?
 F    .    single       .       1.300      .  # ?
 F    CH1  single       .       1.370      .
 F    CH2  single       .       1.370      .
 F    CH3  single       .       1.370      .
 F    CT   single       .       1.320      .
 B    .    single       .       1.600      .  # ?
 B    CH1  single       .       1.600      .
 B    CH2  single       .       1.600      .
 B    CH3  single       .       1.600      .
 B    CT   single       .       1.600      .
 B    OB   single       .       1.37       .
 CA   .    metal        .       3.25      0.050
 CA   OS   metal        .       2.32      0.050
 CA   O    metal        .       2.32      0.050
 CA   O2   metal        .       2.32      0.050
 CA   OH1  metal        .       2.32      0.050
 CA   OH2  metal        .       2.32      0.050
 CA   OHA  metal        .       2.32      0.050
 CA   OHB  metal        .       2.32      0.050
 CA   OHC  metal        .       2.32      0.050
 CA   OC2  metal        .       2.32      0.050
 CA   OC   metal        .       2.32      0.050
 CA   OP   metal        .       2.32      0.050
 CL   .    single       .       2.20      0.040
 CL   CH1  single       .       1.790     0.020
 CL   CH2  single       .       1.790     0.020
 CL   CH3  single       .       1.790     0.020
 CL   CT   single       .       1.790     0.020
 CO   .    metal        .       2.380     0.050
 CO   C    metal      65.000    1.980      .
 CO   C1   metal      65.000    1.980      .
 CO   C2   metal      65.000    1.980      .
 CO   CT   metal      65.000    1.980      .
 CO   CH1  metal      65.000    1.980      .
 CO   CH2  metal      65.000    1.980      .
 CO   CH3  metal      65.000    1.980      .
 CO   NPA  metal     500.000    1.980      .
 CO   NPB  metal     500.000    1.980      .
 CO   NT3  metal     500.000    1.980      .
 CO   NRD5 metal      65.000    1.980      .
 ZN    .   metal       .        2.900      .
 ZN   NRD5 metal      65.000    2.150      .
 I     .   single      .        2.80       .
 I    CR6  single     65.000    2.090      .
 BR    .   metal       .        2.500      .
 BR   CR6  metal      65.000    1.890      .
#
 NA        .       metal  .     3.400      .
 V         .       metal  .     2.740      .
 MN        .       metal  .     2.700      .
 CU        .       metal  .     2.750      .
 CD        .       metal  .     3.250      .
 PB        .       metal  .     3.530      .
 HG        .       metal  .     3.200    0.070
 U         .       metal  .     3.400    0.070  # ?
 W         .       metal  .     3.000    0.070
 Y         .       metal  .     3.550    0.070
 K         .       metal  .     4.130    0.070
 SI        .       single .     2.10     0.020
 SI        SI      single .     2.35     0.020
 SI1       .       single .     2.10     0.030
 AL        .       metal  .     3.80     0.070
 AL        O       double .     1.850    0.030
 GD        .       metal  .     3.570    0.070
 NI        .       metal  .     2.800    0.070
 SM        .       metal  .     2.450    0.070
 SR        .       metal  .     3.800    0.070
 IN        .       metal  .     3.400    0.070
 HO        .       metal  .     3.250    0.070
 YB        .       metal  .     3.350    0.070
 TE        .       metal  .     2.600    0.070
 LI        .       metal  .     2.400    0.070
 RB        .       metal  .     3.800    0.070
 BA        .       metal  .     4.350    0.070  # ?
 CS        .       metal  .     4.500    0.070
 TL        .       metal  .     3.400    0.070
 PT        .       metal  .     2.650    0.040
 BE        .       metal  .     2.230    0.040
 SC        .       metal  .      .       0.04
 TI        .       metal  .      .       0.04
 CR        .       metal  .      .       0.04
 GA        .       metal  .      .       0.04
 GE        .       single .    2.35      0.02
 GE        .       metal  .    2.40      0.04
 GE1       .       metal  .    2.40      0.04
 GE1       .       single  .   2.35      0.02
 SN        .       single  .   2.75      0.03
 SN        .       metal   .   2.75      0.03
 PB        .       metal   .   2.90      0.04
# AS        .       metal  .    2.46      0.04
 AS        .       single .    2.40      0.03
 AS1       .       single .    2.46      0.03
 SB        .       metal  .      .       0.04
 BI        .       metal  .    2.80      0.04
#
 ZR        .       metal  .      .       0.04
 NB        .       metal  .      .       0.04
 TC        .       metal  .      .       0.04
 RU        .       metal  .      .       0.04
 RH        .       metal  .      .       0.04
 PD        .       metal  .      .       0.04
 AG        .       metal  .      .       0.04


 SE       CH1      single .     1.970    0.020
 SE       CH2      single .     1.970    0.020
 SE       CH3      single .     1.970    0.020
 SE       CT       single .     1.970    0.020
 SE        .       single .     2.340    0.040
 SE        .       double .     1.750    0.040
 SE        O      single  .     1.974    0.020
 SE        O      double  .     1.597    0.020
 MO        .       metal  .     2.650    0.040
 OSE       .       metal  .     2.650    0.040
 IR        .       metal  .     2.650    0.040
#
 DUM        .       .      .     0.01    1.000
  .         .       .      .     2.4     0.100
#
# ---  ANGLES ---
#
loop_
_lib_angle.atom_type_1
_lib_angle.atom_type_2
_lib_angle.atom_type_3
_lib_angle.const
_lib_angle.value
#
# _atom_type atomic chemical type
# _const     constant KTHETA
# _value     equilibrium value for the angle THETA0
#           THETA - actual angle
#
#           ENERGY = KTHETA * ( THETA - THETA0 )**2
#
 NS   CSP  CH3      .     180.000
 NS   CSP  SH1      .     180.000

 C    C    C      45.000  120.000
 CH1  C    C      45.000  120.000
 CH2  C    C      45.000  120.000
 CH3  C    C      45.000  120.000
 CT   C    C      45.000  120.000
 C1   C    C      45.000  120.000
 C2   C    C      45.000  120.000
 C1   C    C1     45.000  120.000
 C2   C    C1     45.000  120.000
 CH1  C    C1     45.000  120.000
 CH2  C    C1     45.000  120.000
 CH3  C    C1     45.000  120.000
 CT   C    C1     45.000  120.000
 C2   C    C2     45.000  120.000
 CH1  C    C2     45.000  120.000
 CH2  C    C2     45.000  120.000
 CH3  C    C2     45.000  120.000
 CT   C    C2     45.000  120.000
 CH2  C    CR5    45.000  116.500
 CH3  C    CR5    45.000  116.500
 CH1  C    CH3    45.000  120.000
 CH1  C    CH2    45.000  120.000
 CH2  C    CH3    45.000  120.000
 CH3  C    CH3    45.000  120.000
 CT   C    CH1    45.000  120.000
 CT   C    CH2    45.000  120.000
 CT   C    CH3    45.000  120.000
 N    C    C      20.000  116.500
 N    C    C1     20.000  116.500
 N    C    C2     20.000  116.500
 N    C    CH1    20.000  116.500
 N    C    CH2    20.000  116.500
 N    C    CH3    20.000  116.500
 N    C    CT     20.000  116.500
 N    C    CO     20.     126.000
 N    C    N      70.000  120.000
 N    C    CR6    20.000  120.000
 NH1  C    CR5    20.000  120.000
 NH1  C    CR6    20.000  120.000
 NH1  C    CH1    20.000  116.500
 NH1  C    CH2    20.000  116.500
 NH1  C    CH3    20.000  116.500
 NH1  C    CT     20.000  116.500
 NC2  C    CR6    20.000  116.500
 NC2  C    NC1    70.000  120.000
 NC2  C    NC2    70.000  120.000
 NH2  C    CR6    20.000  120.000
 NH2  C    CH3    20.000  120.000
 NH2  C    CH2    20.000  116.500
 NH2  C    NH1    20.000  120.000
 NH2  C    NH2    20.000  120.000
 NT3  C    C      20.000  120.000
 O    C    C      85.000  120.500
 O    C    C1     85.000  120.500
 O    C    C2     85.000  120.500
 O    C    CH1    85.000  120.500
 O    C    CH2    85.000  120.500
 O    C    CH3    85.000  123.000
 O    C    CT     85.000  120.500
 O    C    CR5    85.000  120.500
 O    C    CR6    85.000  120.500
 O    C    N      85.000  123.000
 O    C    NH1    65.000  123.000
 O    C    NH2    65.000  123.000
 O    C    NH3    65.000  123.000
 O    C    NC1    65.000  123.000
 O    C    NC2    65.000  123.000
 O    C    NT3    65.000  122.000
 O    C    O      60.000  120.000
 O    C    OH1    85.000  119.000
 O    C    O2     60.000  119.000
 O    C    OC     60.000  119.000

 O2   C    CR6    60.000  120.000
 O2   C    CH3    60.000  120.000
 O2   C    CH2    60.000  120.000
 O2   C    CH1    60.000  120.000
 O2   C    CT     60.000  120.000
 O2   C    C1     60.000  120.000
 O2   C    C      60.000  120.000
 O2   C    N      70.000  120.000
 O2   C    NH1    70.000  118.000

 OH1  C    CH1    85.000  120.000
 OH1  C    CH2    85.000  120.500
 OH1  C    CR6    85.000  120.000
 OH1  C    C      85.000  120.000
 OH1  C    NH1    85.000  120.000
 OH1  C    OH1    85.000  120.000
 OH1  C    O2     85.000  120.000
 OC   C    C      85.000  120.000
 OC   C    CH1    85.000  118.500
 OC   C    CH2    85.000  118.500
 OC   C    CT     85.000  118.500
 OC   C    OC     85.000  123.000

 O    C1   CH1     85.000  120.500
 O    C1   CH2     85.000  120.500
 O    C1   CH3     85.000  120.500
 O    C1   CT      85.000  120.500
 O    C1   N       70.000  120.000
 C    C1   CH1     85.000  120.500
 CT   C1   CH1     85.000  120.500
 C    C1   CH2     85.000  120.500
 C    C1   CH3     85.000  120.500
 C    C1   CT      85.000  120.500
 C1   C1   C       70.000  120.000
 C1   C1   C1      70.000  120.000
 C2   C1   C1      70.000  120.000
 CR6  C1   C1      70.000  120.000
 CR5  C1   C2      70.000  120.000

 HC1  C1   O       40.000  123.000
 HC1  C1   N       40.000  120.000
 HC1  C1   C       40.000  120.000
 HC1  C1   C1      40.000  120.000
 HC1  C1   C2      40.000  120.000
 HC1  C1   CR6     40.000  120.000
 HC1  C1   CR5     40.000  120.000
 HC1  C1   CH1     40.000  120.000
 HC1  C1   CH2     40.000  120.000
 HC1  C1   CH3     40.000  120.000
 HC1  C1   CT      40.000  120.000

 O    C2   CH1     85.000  120.500
 O    C2   CH2     85.000  120.500
 O    C2   CH3     85.000  120.500
 O    C2   CT      85.000  120.500
 O    C2   C       85.000  120.500
 O    C2   C1      85.000  120.500
 C1   C2   C       70.000  120.000
 HC2  C2   C       40.000  120.000
 HC2  C2   C1      40.000  120.000
 HCH  C2   CR1     40.000  120.000
 HC2  C2   CR5     40.000  120.000
 HC2  C2   HC2     40.000  120.000
 HC2  C2   CH1     40.000  120.000
 HC2  C2   CH2     40.000  120.000
 HC2  C2   CH3     40.000  120.000
 HC2  C2   CT      40.000  120.000
 HC2  C2   O       40.000  120.000

 CR5  CR1  C2     70.000  122.000
 CR5  CR1  CR5    70.000  126.000
 CH1  CR1  CR5    40.000  117.000
 CH3  CR1  CR5    40.000  117.000
 HCR1 CR1  C2     40.000  121.000
 HCR1 CR1  CR5    40.000  117.000

 CR5  CR1H CR5    70.000  126.000
 CH1  CR1H CR5    40.000  117.000
 CH3  CR1H CR5    40.000  117.000
 HCR1 CR1H CR5    40.000  117.000

 CR15 CR15 CR15   70.000  108.000
 CR5  CR15 CR5    70.000  108.000
 CR15 CR15 CR5    70.000  108.000
 CH2  CR15 CR15   70.000  126.000
 NR5  CR15 CR15   65.000  108.000
 NR5  CR15 CR5    65.000  108.000
 NR15 CR15 CR5    65.000  108.000
 NR56 CR15 CR15   65.000  108.000
 NR56 CR15 CR5    65.000  108.000

 CR56 NR56 FE     65.000  126.000
 NR56 NR56 FE     65.000  126.000
 CR56 NR56 MG     65.000  126.000
 NR56 NR56 MG     65.000  126.000
 CR56 NR56 CO     65.000  126.000
 NR56 NR56 CO     65.000  126.000
 CR5  NR5  FE     65.000  126.000
 NR5  NR5  FE     65.000  126.000
 CR5  NR5  MG     65.000  126.000
 NR5  NR5  MG     65.000  126.000
 CR5  NR5  CO     65.000  126.000
 NR5  NR5  CO     65.000  126.000
 CR15 NR5  FE     65.000  126.000
 NR15 NR5  FE     65.000  126.000
 CR15 NR5  MG     65.000  126.000
 NR15 NR5  MG     65.000  126.000
 CR15 NR5  CO     65.000  126.000
 NR15 NR5  CO     65.000  126.000

 NR5  CR5  S1     65.000  126.000
 NR15 CR5  S1     65.000  126.000
 NR5  NR5  S1     65.000  126.000
 NR15 NR5  S1     65.000  126.000
 CR5  CR5  S1     65.000  126.000
 CR15 CR5  S1     65.000  126.000
 CR5  NR5  S1     65.000  126.000
 CR15 NR5  S1     65.000  126.000

 NR56 CR56 CR5    70.000  108.000
 NR56 CR56 CR15   70.000  108.000
 CR56 NR56 CR56   70.000  108.000
 CR5  NR5  CR5    70.000  108.000
 CR56 CR5  CR5    70.000  108.000

 NR56 CR56 CR6    70.000  120.000
 NR56 CR56 CR16   70.000  120.000
 CR56 CR16 CR56   70.000  120.000
 CR56 CR6  CR56   70.000  120.000

 CT   CR56 CR6    70.000  132.000
 CR6  CR56 NR56   70.000  132.000
 CR5  CR56 CR6    70.000  132.000
 CR15 CR56 CR6    70.000  132.000

# CR5  CR56 CR16   70.000  132.000
# CR15 CR56 CR16   70.000  132.000

 CR16 CR56 NR56   70.000  126.000
 CR15 CR56 CR16   70.000  126.000

 CT   CR56 CR16   70.000  126.000
 CR16 CR56 CR5    70.000  126.000
 CR5  CR1  CR5    70.000  126.000

 CT   CR56 NR56   70.000  108.000
 CT   CR5  NR5    70.000  108.000
 CT   CR5  CR56   70.000  108.000
 CT   CR15 CR56   70.000  108.000
 CT   CR5  NR56   70.000  108.000
 CT   CR15 NR56   70.000  108.000
 CR5  CT   CR56   70.000  108.000

 CR66 NR66 FE     65.000  120.000
 NR66 NR66 FE     65.000  120.000
 CR66 NR66 MG     65.000  120.000
 NR66 NR66 MG     65.000  120.000
 CR66 NR66 CO     65.000  120.000
 NR66 NR66 CO     65.000  120.000

 CR66 NR66 S1     65.000  120.000
 NR66 NR66 S1     65.000  120.000
 CR66 CR66 S1     65.000  120.000

 NRD5 CR15 CR5    65.000  108.000
 NR5  CR15 NR5    70.000  108.000
 NR15 CR15 NR5    70.000  108.000
 NR15 CR15 NR15   70.000  108.000
 NRD5 CR15 NR5    70.000  108.000
 NRD5 CR15 NR15   70.000  108.000
 NRD5 CR15 NRD5   70.000  108.000
 O    CR15 CR15   60.000  126.000
 O    CR15 CH2    60.000  126.000
 O    CR15 NR5    60.000  126.000
 OH1  CR15 CR15   60.000  126.000
 OC2  CR15 CR15   60.000  126.000
 OC2  CR15 CR15   60.000  108.000
 HCR5 CR15 CR15   60.000  126.000
 HCR5 CR15 CR5    40.000  126.000
 HCR5 CR15 CH2    40.000  126.000
 HCR5 CR15 NR5    40.000  126.000
 HCR5 CR15 NR15   40.000  126.000
 HCR5 CR15 NRD5   40.000  126.000
 HCR5 CR15 O      40.000  126.000
 HCR5 CR15 O2     40.000  126.000
 HCR5 CR15 OH1    40.000  108.000
 HCR5 CR15 OC2    40.000  126.000

 CR56 CR5  CR6    70.000  126.000
 CR15 CR5  CR6    70.000  126.000
 CR5  CR5  CR16   70.000  126.000
 CR15 CR5  CR16   70.000  126.000
 CR5  CR5  CR6    70.000  126.000
 CR15 CR5  C      70.000  126.000
 CR15 CR5  CR15   70.000  108.000
 CR5  CR5  C      70.000  117.000
 CR5  CR5  C1     70.000  117.000
 CR5  CR5  C2     70.000  117.000
 CR5  CR5  CR1    70.000  126.000
 CR5  CR5  CR1H   70.000  126.000
 CR5  CR5  CR5    70.000  108.000
 CR56 CR5  CR15   70.000  108.000
 CH1  CR5  CR1    70.000  126.000
 CH1  CR5  CR1H   70.000  126.000
 CH1  CR5  CR5    70.000  126.000
 CH2  CR5  CR15   70.000  126.000
 CH2  CR5  CR5    70.000  126.000
 CH2  CR5  CR56   70.000  126.000
 CH3  CR5  CR15   70.000  108.000
 CH3  CR5  CR15   70.000  126.000
 CH3  CR5  CR5    70.000  126.000
 CT   CR5  CR1    70.000  126.000
 CT   CR5  CR1H   70.000  126.000
 CT   CR5  CR5    70.000  126.000
 CT   CR5  CH3    70.000  126.000
 CH2  CR5  CH3    70.000  126.000
 NH1  CR5  CR15   65.000  126.000
 NPA  CR5  CR1    65.000  126.000
 NPA  CR5  CR1H   65.000  126.000
 NPA  CR5  CR5    65.000  108.000
 NPA  CR5  CH1    65.000  108.000
 NPA  CR5  CH3    65.000  126.000
 NPA  CR5  CT     65.000  126.000
 NPB  CR5  CR1    65.000  126.000
 NPB  CR5  CR1H   65.000  126.000
 NPB  CR5  CR5    65.000  108.000
 NPB  CR5  CH1    65.000  108.000
 NPB  CR5  CH3    65.000  126.000
 NPB  CR5  CT     65.000  126.000

 NR5  CR5  C      70.000  126.000
 NR5  CR5  CH1    70.000  126.000
 NR5  CR5  CH2    70.000  126.000
 NR5  CR5  CH3    70.000  126.000
 NR5  CR5  CR5    70.000  108.000
 NR5  CR5  CR15   70.000  108.000
 NR5  CR5  CR6    70.000  126.000
 NR5  CR5  CR16   70.000  126.000
 NR5  CR5  NR5    70.000  108.000
 NR5  CR5  NR15   70.000  108.000
 NR5  CR5  NR56   70.000  108.000
 NR5  CR5  NRD5   70.000  108.000

 NR15 CR5  C      70.000  126.000
 NR15 CR5  CH1    70.000  126.000
 NR15 CR5  CH2    70.000  126.000
 NR15 CR5  CH3    70.000  126.000
 NR15 CR5  CR5    70.000  108.000
 NR15 CR5  CR15   65.000  108.000
 NR15 CR5  NR15   70.000  108.000
 NR15 CR5  NR56   70.000  108.000
 NR15 CR5  NRD5   70.000  108.000

 NR56 CR5  C      70.000  126.000
 NR56 CR5  CH1    70.000  126.000
 NR56 CR5  CH2    70.000  126.000
 NR56 CR5  CH3    70.000  126.000
 NR56 CR5  CR5    70.000  108.000
 NR56 CR5  CR15   70.000  108.000
 NR56 CR5  NR56   70.000  108.000
 NR56 CR5  NRD5   70.000  108.000

 NRD5 CR5  C      70.000  126.000
 NRD5 CR5  CH1    70.000  126.000
 NRD5 CR5  CH2    70.000  126.000
 NRD5 CR5  CH3    70.000  126.000
 NRD5 CR5  CR5    65.000  108.000
 NRD5 CR5  CR15   65.000  108.000
 NRD5 CR5  CR6    70.000  126.000
 NRD5 CR5  CR16   70.000  126.000
 NRD5 CR5  NRD5   70.000  108.000

 O2   CR15 CR5    60.000  108.000
 O2   CR15 CR15   60.000  108.000
 O2   CR5  CR15   60.000  108.000
 O2   CR5  CR6    60.000  126.000
 O2   CR5  CH2    60.000  126.000
 O2   CR5  NR15   60.000  108.000

 CR56 CR56 CR5    70.000  108.000
 CR16 CR56 CR56   70.000  120.000
 CR6  CR56 CR56   70.000  120.000
 CR66 CR56 CR56   70.000  120.000
 NR5  CR56 CR56   65.000  108.000
 NR5  CR56 CR16   65.000  132.000
 NR15 CR56 CR6    65.000  132.000
 NR15 CR56 CR56   65.000  108.000
 NR15 CR56 CR16   65.000  132.000
 NRD5 CR56 CR56   65.000  108.000
 CR5  CR56 NR56   65.000  108.000
 CR15 CR56 NR56   65.000  108.000
 NR5  CR56 NR56   65.000  108.000
 NR15 CR56 NR56   65.000  108.000
 NRD5 CR56 NR56   65.000  108.000
 NRD5 CR56 CR16   65.000  132.000
 NC3  CR56 CR6    65.000  132.000
 NRD5 CR56 CR6    65.000  132.000
 NRD6 CR56 CR56   70.000  120.000
 NR16 CR56 CR56   70.000  120.000
 NR16 CR56 NR56   70.000  120.000
 NR6  CR56 NR56   70.000  120.000
 NR6  CR56 CR56   70.000  120.000
 NR6  CR56 NR5    65.000  132.000
 NRD6 CR56 NR5    65.000  132.000
 NR16 CR56 NR5    65.000  132.000
 NR6  CR56 NR15   65.000  132.000
 NRD6 CR56 NR15   65.000  132.000
 NR16 CR56 NR15   65.000  132.000

 CH1  CR16 CR6    70.000  120.000
 CH1  CR16 CR16   70.000  120.000
 CH1  CR16 NR6    70.000  120.000
 CH1  CR16 NR16   70.000  120.000
 CH1  CR16 NRD6   70.000  120.000
 CH2  CR16 CR6    70.000  120.000
 CH2  CR16 CR16   70.000  120.000
 CH2  CR16 NR6    70.000  120.000
 CH2  CR16 NR16   70.000  120.000
 CH2  CR16 NRD6   70.000  120.000
 CH3  CR16 CR6    70.000  120.000
 CH3  CR16 CR16   70.000  120.000
 CH3  CR16 NR6    70.000  120.000
 CH3  CR16 NR16   70.000  120.000
 CH3  CR16 NRD6   70.000  120.000
 CR16 CR16 CR56   70.000  120.000
 CR16 CR16 CR16   70.000  120.000
 CR6  CR16 CR56   70.000  120.000
 CR6  CR16 CR16   70.000  120.000
 CR6  CR16 CR6    70.000  120.000
 CR66 CR16 CR16   70.000  120.000
 CR66 CR16 CR66   70.000  120.000
 CR66 CR16 CR6    70.000  120.000
 CT   CR16 CR16   70.000  120.000
 CT   CR16 CR6    70.000  120.000
 CT   CR16 NR6    70.000  120.000
 CT   CR16 NR16   70.000  120.000
 CT   CR16 NRD6   70.000  120.000

 N    CR16 CR16   70.000  120.000
 N    CR16 CR6    70.000  120.000
 N    CR16 NR6    70.000  120.000
 N    CR16 NRD6   70.000  120.000
 N    CR16 CR56   70.000  120.000
 N    CR16 CR66   70.000  120.000

 NC2  CR16 CR16   70.000  120.000
 NC2  CR16 CR6    70.000  120.000
 NC2  CR16 NR6    70.000  120.000
 NC2  CR16 NR16   70.000  120.000
 NC2  CR16 NRD6   70.000  120.000
 NC2  CR16 CR56   70.000  120.000
 NC2  CR16 CR66   70.000  120.000

 NH2  CR16 CR16   70.000  120.000
 NH2  CR16 CR6    70.000  120.000
 NH2  CR16 NR6    70.000  120.000
 NH2  CR16 NR16   70.000  120.000
 NH2  CR16 NRD6   70.000  120.000
 NH2  CR16 CR56   70.000  120.000

 NT3  CR16 CR16   70.000  120.000
 NT3  CR16 CR6    70.000  120.000
 NT3  CR16 NR6    70.000  120.000
 NT3  CR16 NR16   70.000  120.000
 NT3  CR16 NRD6   70.000  120.000
 NT3  CR16 CR56   70.000  120.000
 NT3  CR16 CR66   70.000  120.000

 NR56 CR16 O      70.000  120.000
 NR56 CR16 CR56   70.000  120.000

 NR6  CR16 CR16   70.000  120.000
 NR6  CR16 CR6    70.000  120.000
 NR6  CR16 NR6    70.000  120.000
 NR6  CR16 NR16   70.000  120.000
 NR6  CR16 NRD6   70.000  120.000
 NR6  CR16 CR56   70.000  120.000
 NR6  CR16 CR66   70.000  120.000

 NR16 CR16 CR16   70.000  120.000
 NR16 CR16 CR6    70.000  120.000
 NR16 CR16 NR6    70.000  120.000
 NR16 CR16 NR16   70.000  120.000
 NR16 CR16 NRD6   70.000  120.000
 NR16 CR16 CR56   70.000  120.000
 NR16 CR16 CR66   70.000  120.000

 NRD6 CR16 CR16   70.000  120.000
 NRD6 CR16 CR6    70.000  120.000
 NRD6 CR16 NR6    70.000  120.000
 NRD6 CR16 NR16   70.000  120.000
 NRD6 CR16 NRD6   70.000  120.000
 NRD6 CR16 CR56   70.000  120.000
 NRD6 CR16 CR66   70.000  120.000

 HCR6 CR16 CR56   40.000  120.000
 HCR6 CR16 CR16   40.000  120.000
 HCR6 CR16 CR6    40.000  120.000
 HCR6 CR16 CR66   40.000  120.000
 HCR6 CR16 CH1    40.000  120.000
 HCR6 CR16 CH2    40.000  120.000
 HCR6 CR16 CH3    40.000  120.000
 HCR6 CR16 NR6    40.000  120.000
 HCR6 CR16 NR16   40.000  120.000
 HCR6 CR16 NRD6   40.000  120.000
 HCR6 CR16 O2     40.000  120.000
 HCR6 CR16 OH1    40.000  120.000


 OH1  CR16 CR16   65.000  120.000
 OH1  CR16 CR6    65.000  120.000
 OH1  CR16 NR6    65.000  120.000
 OH1  CR16 NR16   65.000  120.000
 OH1  CR16 NRD6   65.000  120.000
 OH1  CR16 NR56   65.000  120.000

 CR16 CR6  C      70.000  120.000
 CR16 CR6  C1     70.000  120.000
 CR16 CR6  CR16   70.000  120.000
 CR16 CR6  CR5    70.000  120.000
 CR6  CR6  CR5    70.000  120.000
 CR16 CR6  NR5    70.000  132.000
 CR6  CR6  NR5    70.000  132.000
 CR16 CR6  NR15   70.000  132.000
 CR6  CR6  NR15   70.000  132.000
 CR16 CR6  NRD5   70.000  132.000
 CR6  CR6  NRD5   70.000  132.000
 CR16 CR6  CR15   70.000  120.000
 CR6  CR6  CR15   70.000  120.000
 CR6  CR6  C      65.000  120.000
 CR6  CR6  C1     70.000  120.000
 CR6  CR6  CR16   70.000  120.000
 CR6  CR6  CR6    70.000  120.000
 CR66 CR6  CR6    70.000  120.000
 CR66 CR6  CR16   70.000  120.000
 CR66 CR6  CR66   70.000  120.000
 CH1  CR6  CR16   70.000  120.000
 CH1  CR6  CR6    70.000  120.000
 CH1  CR6  CR66   70.000  120.000
 CH1  CR6  NR6    70.000  120.000
 CH1  CR6  NR16   70.000  120.000
 CH1  CR6  NRD6   70.000  120.000
 CH2  CR6  CR16   70.000  120.000
 CH2  CR6  CR6    70.000  120.000
 CH2  CR6  CR66   70.000  120.000
 CH2  CR6  NR6    70.000  120.000
 CH2  CR6  NR16   70.000  120.000
 CH2  CR6  NRD6   70.000  120.000
 CH3  CR6  CR16   70.000  120.000
 CH3  CR6  CR6    70.000  120.000
 CH3  CR6  CR66   70.000  120.000
 CH3  CR6  NR6    70.000  120.000
 CH3  CR6  NR16   70.000  120.000
 CH3  CR6  NRD6   70.000  120.000
 CT   CR6  CR16   70.000  120.000
 CT   CR6  CR6    70.000  120.000
 CT   CR6  NR6    70.000  120.000
 CT   CR6  NR16   70.000  120.000
 CT   CR6  NRD6   70.000  120.000

 N    CR6  CR16   70.000  120.000
 N    CR6  CR6    70.000  120.000
 N    CR6  NR6    70.000  120.000
 N    CR6  NR16   70.000  120.000
 N    CR6  NRD6   70.000  120.000
 N    CR6  CR56   70.000  120.000
 N    CR6  CR66   70.000  120.000

 NC2  CR6  CR16   70.000  120.000
 NC2  CR6  CR6    70.000  120.000
 NC2  CR6  NR6    70.000  120.000
 NC2  CR6  NR16   70.000  120.000
 NC2  CR6  NRD6   70.000  120.000
 NC2  CR6  CR56   70.000  120.000
 NC2  CR6  CR66   70.000  120.000

 NH2  CR6  CR16   70.000  120.000
 NH2  CR6  CR6    70.000  120.000
 NH2  CR6  NR6    70.000  120.000
 NH2  CR6  NR16   70.000  120.000
 NH2  CR6  NRD6   70.000  120.000
 NH2  CR6  CR56   70.000  120.000

 NT3  CR6  CR16   70.000  120.000
 NT3  CR6  CR6    70.000  120.000
 NT3  CR6  NR6    70.000  120.000
 NT3  CR6  NR16   70.000  120.000
 NT3  CR6  NRD6   70.000  120.000
 NT3  CR6  CR56   70.000  120.000
 NT3  CR6  CR66   70.000  120.000

 NR56 CR6  O      70.000  120.000
 NR56 CR6  CR56   70.000  120.000

 NR6  CR6  CR16   70.000  120.000
 NR6  CR6  CR6    70.000  120.000
 NR6  CR6  NR6    70.000  120.000
 NR6  CR6  NR16   70.000  120.000
 NR6  CR6  NRD6   70.000  120.000
 NR6  CR6  CR56   70.000  120.000
 NR6  CR6  CR66   70.000  120.000

 NR16 CR6  CR16   70.000  120.000
 NR16 CR6  CR6    70.000  120.000
 NR16 CR6  NR6    70.000  120.000
 NR16 CR6  NR16   70.000  120.000
 NR16 CR6  NRD6   70.000  120.000
 NR16 CR6  CR56   70.000  120.000
 NR16 CR6  CR66   70.000  120.000

 NRD6 CR6  CR16   70.000  120.000
 NRD6 CR6  CR6    70.000  120.000
 NRD6 CR6  NR6    70.000  120.000
 NRD6 CR6  NR16   70.000  120.000
 NRD6 CR6  NRD6   70.000  120.000
 NRD6 CR6  CR56   70.000  120.000
 NRD6 CR6  CR66   70.000  120.000


 O    CR6  CR56   65.000  120.000
 O    CR6  CR16   65.000  120.000
 O    CR6  CR6    65.000  120.000
 O    CR6  CR66   65.000  120.000
 O    CR6  NR6    65.000  120.000
 O    CR6  NR16   65.000  120.000
 O    CR6  NRD6   65.000  120.000
 O2   CR6  CR16   65.000  120.000
 O2   CR66 CR16   65.000  120.000
 O2   CR16 CR16   65.000  120.000
 O2   CR16 CR6    65.000  120.000
 O2   CR16 CR66   65.000  120.000
 O2   CR6  CR6    65.000  120.000
 O2   CR6  CR66   65.000  120.000
 O2   CR66 CR6    65.000  120.000
 O2   CR66 CR66   65.000  120.000
 O2   CR6  CR56   65.000  120.000
 O2   CR6  NR6    65.000  120.000
 O2   CR6  NR16   65.000  120.000
 O2   CR6  NRD6   65.000  120.000
 O2   CR6  NR56   65.000  120.000
 OH1  CR6  NR6    65.000  120.000
 OH1  CR6  NR16   65.000  120.000
 OH1  CR6  NRD6   65.000  120.000
 OH1  CR6  CR16   65.000  120.000
 OH1  CR6  CR66   65.000  120.000
 OH1  CR6  CR56   65.000  120.000
 OH1  CR6  CR6    65.000  120.000

 S1   CR6  CR16   50.000  120.000
 S1   CR6  CR6    50.000  120.000
 S1   NR6  CR16   50.000  120.000
 S1   NR6  CR6    50.000  120.000
 S1   NR6  NR16   50.000  120.000
 S1   NR6  NR6    50.000  120.000
 S1   CR6  NR16   50.000  120.000
 S1   CR6  NR6    50.000  120.000

 S    CR6  CR16   50.000  120.000
 S    CR6  CR6    50.000  120.000
 I    CR6  CR16   50.000  120.000
 I    CR6  CR6    50.000  120.000
 BR   CR6  CR16   50.000  120.000
 BR   CR6  CR6    50.000  120.000

 CR16 CR66 CR16   70.000  120.000
 CR6  CR66 CR16   70.000  120.000
 CH2  CR66 CR16   70.000  120.000
 NH2  CR66 CR16   70.000  120.000

 CR16 CR66 CR6    70.000  120.000
 CR6  CR66 CR6    70.000  120.000
 CH2  CR66 CR6    70.000  120.000
 NH2  CR66 CR6    70.000  120.000

 CR66 CR66 CR66   65.000  120.000
 C    CR66 CR66   65.000  120.000
 CR16 CR66 CR66   70.000  120.000
 CR6  CR66 CR66   70.000  120.000
 NR5  CR66 CR66   70.000  132.000
 NRD5 CR66 CR66   70.000  132.000
 NR6  CR66 CR66   70.000  120.000
 NR16 CR66 CR66   70.000  120.000
 NRD6 CR66 CR66   70.000  120.000

 NR6  CR66 CR16   70.000  120.000
 NR6  CR66 CR6    70.000  120.000
 NR6  CR66 NR6    70.000  120.000
 NR6  CR66 NRD6   70.000  120.000
 NR6  CR66 NR16   70.000  120.000

 NRD6 CR66 CR16   70.000  120.000
 NRD6 CR66 CR6    70.000  120.000
 NRD6 CR66 NR6    70.000  120.000
 NRD6 CR66 NRD6   70.000  120.000
 NRD6 CR66 NR16   70.000  120.000

 NR16 CR66 CR16   70.000  120.000
 NR16 CR66 CR6    70.000  120.000
 NR16 CR66 NR6    70.000  120.000
 NR16 CR66 NRD6   70.000  120.000
 NR16 CR66 NR16   70.000  120.000

 O    CR66 CR16   65.000  120.000
 O    CR66 CR66   65.000  120.000
 OH1  CR66 CR16   65.000  120.000

 CL   CH1  CL     70.000  112.000
 CL   CH1  C      70.000  109.470
 C    CH1  C      70.000  111.000
 CH1  CH1  C      70.000  109.470
 CH1  CH1  C1     70.000  109.470
 CH1  CH1  C2     70.000  109.470
 CH1  CH1  CR5    70.000  109.470
 CH1  CH1  CR6    70.000  109.470
 CH1  CH1  CH1    45.000  111.000
 CH2  CH1  C      70.000  109.470
 CH2  CH1  C1     70.000  109.470
 CH2  CH1  C2     70.000  109.470
 CH2  CH1  CR5    70.000  109.470
 CH2  CH1  CR6    70.000  109.470
 CH2  CH1  CH1    45.000  111.000
 CH2  CH1  CH2    45.000  109.470
 CH3  CH1  C      70.000  109.470
 CH3  CH1  C1     70.000  109.470
 CH3  CH1  C2     70.000  109.470
 CH3  CH1  CR5    70.000  109.470
 CH3  CH1  CR6    70.000  109.470
 CH3  CH1  CH1    45.000  111.000
 CH3  CH1  CH2    45.000  111.000
 CH3  CH1  CH3    45.000  111.000
 CT   CH1  C      70.000  109.470
 C1   CH1  C      70.000  109.470
 CT   CH1  C1     70.000  109.470
 CT   CH1  C2     70.000  109.470
 CT   CH1  CR5    70.000  109.470
 CT   CH1  CR6    70.000  109.470
 CT   CH1  CH1    45.000  111.000
 CT   CH1  CH2    45.000  111.000
 CT   CH1  CH3    45.000  111.000
 N    CH1  C      70.000  111.600
 N    CH1  C1     70.000  111.600
 N    CH1  C2     70.000  111.600
 N    CH1  CH1    65.000  105.000
 N    CH1  CH2    65.000  105.000
 NH1  CH1  C      70.000  111.600
 NC3  CH1  C      70.000  111.600
 NH1  CH1  C1     70.000  111.600
 NH1  CH1  C2     70.000  111.600
 NH1  CH1  CR6    65.000  109.470
 NH1  CH1  CR5    65.000  109.470
 NH1  CH1  CH1    65.000  110.000
 NH1  CH1  CH2    65.000  110.000
 NH1  CH1  CH3    65.000  110.000
 NC3  CH1  CH1    65.000  110.000
 NC3  CH1  CH2    65.000  110.000
 NC3  CH1  CH3    65.000  110.000
 NH1  CH1  CT     65.000  110.000
 NH1  CH1  NH1    65.000  109.470
 NH2  CH1  CR6    65.000  109.470
 NH2  CH1  CR5    65.000  109.470
 NH2  CH1  C      65.000  109.470
 NH2  CH1  C1     65.000  109.470
 NH2  CH1  C2     65.000  109.470
 NH2  CH1  CH1    65.000  109.470
 NH2  CH1  CH2    65.000  109.470
 NH2  CH1  CH3    65.000  109.470
 NH2  CH1  NH2    65.000  109.470
 NT3  CH1  C      70.000  111.600
 NT3  CH1  C1     70.000  111.600
 NT3  CH1  C2     70.000  111.600
 NT3  CH1  CH1    65.000  110.000
 NT3  CH1  CH2    65.000  110.000
 NT3  CH1  CH3    65.000  110.000
 NT3  CH1  CT     65.000  110.000
 NPA  CH1  CH1    65.000  108.000
 NPA  CH1  CH3    65.000  108.000
 NPA  CH1  CT     65.000  108.000
 NPB  CH1  CH1    65.000  108.000
 NPB  CH1  CH3    65.000  108.000
 NPB  CH1  CT     65.000  108.000
 NR5  CH1  CH1    65.000  109.470
 NR5  CH1  CH2    65.000  109.470
 NR6  CH1  CH1    65.000  109.470
 NR6  CH1  CH2    65.000  109.470
 O    CH1  CH1    65.000  109.470
 O    CH1  CH2    65.000  109.470
 O    CH1  CH3    50.000  109.470
 O2   CH1  CH1    50.000  109.470
 O2   CH1  CH2    50.000  109.470
 O2   CH1  CH3    65.000  109.470
 O2   CH1  CT     65.000  109.470
 O2   CH1  CR6    65.000  109.470
 O2   CH1  NR5    65.000  109.470
 O2   CH1  NR6    65.000  109.470
 O    CH1  NR5    65.000  109.470
 O    CH1  NR6    65.000  109.470
 OH1  CH1  C      50.000  109.470
 OH1  CH1  C1     50.000  109.470
 OH1  CH1  C2     50.000  109.470
 OH1  CH1  CR6    50.000  109.470
 OH1  CH1  CH1    50.000  109.470
 OH1  CH1  CH2    50.000  109.470
 OH1  CH1  CH3    50.000  109.470
 OH1  CH1  CT     50.000  109.470
 OH1  CH1  NH1    50.000  109.470
 OH1  CH1  NT3    50.000  109.470
 OH1  CH1  O      50.000  109.470
 OH1  CH1  O2     50.000  109.470
 OC2  CH1  CH1    50.000  109.470
 OC2  CH1  CH2    50.000  109.470
 OC2  CH1  CH3    50.000  109.470
 OC2  CH1  O2     50.000  109.470
 O2   CH1  O2     50.000  109.470
 O2   CH1  C      50.000  109.470
 OC   CH1  CH1    50.000  109.470
 OC   CH1  OC     50.000  109.470
 OP   CH1  CH2    50.000  109.470
 OP   CH1  CH3    50.000  109.470
 HCH1 CH1  C      70.000  108.810
 HCH1 CH1  C1     70.000  108.810
 HCH1 CH1  C2     70.000  108.810
 HCH1 CH1  CL     70.000  109.470
 HCH1 CH1  CR5    70.000  109.470
 HCH1 CH1  CH1    40.000  108.340
 HCH1 CH1  CH2    40.000  108.340
 HCH1 CH1  CH3    40.000  108.340
 HCH1 CH1  CT     40.000  108.340
 HCH1 CH1  N      50.000  109.470
 HCH1 CH1  NH1    50.000  108.550
 HCH1 CH1  NH2    50.000  109.470
 HCH1 CH1  NT3    50.000  108.550
 HCH1 CH1  NPA    65.000  108.000
 HCH1 CH1  NPB    65.000  108.000
 HCH1 CH1  NR5    50.000  109.470
 HCH1 CH1  NR6    50.000  109.470
 HCH1 CH1  CR6    50.000  109.470
 HCH1 CH1  O      50.000  109.470
 HCH1 CH1  O2     50.000  109.470
 HCH1 CH1  OH1    50.000  109.470
 HCH1 CH1  OC2    50.000  109.470
 HCH1 CH1  OC     50.000  109.470
 B    CH1  CH2    50.000  109.470
 B    CH1  HCH1   50.000  109.470

 CH1  CH2  C      70.000  109.470
 CH1  CH2  C1     70.000  109.470
 CH1  CH2  C2     70.000  109.470
 CH1  CH2  CR5    70.000  109.470
 CH1  CH2  CR16   70.000  109.470
 CH1  CH2  CR6    70.000  109.470
 CH1  CH2  CR66   70.000  109.470
 CH1  CH2  CH1    45.000  111.000
 CH2  CH2  C      70.000  109.470
 CH2  CH2  C1     70.000  109.470
 CH2  CH2  C2     70.000  109.470
 CH2  CH2  CR5    70.000  109.470
 CH2  CH2  CR6    70.000  109.470
 CR6  CH2  CR6    70.000  109.470
 CH2  CH2  CH1    45.000  111.000
 CH2  CH2  CH2    45.000  111.000
 CH3  CH2  CR5    70.000  109.470
 CH3  CH2  CH1    45.000  111.000
 CH3  CH2  CH2    45.000  111.000
 C1   CH2  CR6    70.000  109.470
 C2   CH2  CR6    70.000  109.470
 C    CH2  CR6    70.000  109.470
 C    CH2  C      70.000  109.470
 C1   CH2  C      70.000  109.470
 C1   CH2  C1     70.000  109.470
 C2   CH2  C      70.000  109.470
 C2   CH2  C1     70.000  109.470
 C2   CH2  C2     70.000  109.470
 CT   CH2  C      70.000  109.470
 CT   CH2  C1     70.000  109.470
 CT   CH2  C2     70.000  109.470
 CT   CH2  CR5    70.000  109.470
 CT   CH2  CR5    70.000  109.470
 CT   CH2  CR6    70.000  109.470
 CT   CH2  CH1    45.000  111.000
 CT   CH2  CH1    45.000  111.000
 CT   CH2  CH2    45.000  111.000
 CT   CH2  CH3    45.000  111.000
 N    CH2  CH2    65.000  105.000
 N    CH2  CH1    65.000  105.000
 NC1  CH2  CH2    65.000  110.000
 NH1  CH2  C      70.000  111.600
 NC3  CH2  C      70.000  111.600
 NH1  CH2  C1     70.000  111.600
 NH1  CH2  C2     70.000  111.600
 NH1  CH2  CH1    65.000  110.000
 NH1  CH2  CH2    65.000  112.000
 NH1  CH2  CH3    65.000  112.000
 NC3  CH2  CH1    65.000  110.000
 NC3  CH2  CH2    65.000  112.000
 NC3  CH2  CH3    65.000  112.000
 NH1  CH2  NH1    65.000  109.470
 NC2  CH2  CH2    65.000  109.470
 NH2  CH2  C      70.000  111.600
 NH2  CH2  C1     70.000  111.600
 NH2  CH2  C2     70.000  111.600
 NH2  CH2  CH2    65.000  109.470
 NH2  CH2  CH1    65.000  109.470
 NH2  CH2  NH1    65.000  109.470
 NT3  CH2  C      70.000  111.600
 NT3  CH2  C1     70.000  111.600
 NT3  CH2  C2     70.000  111.600
 NT3  CH2  CH1    65.000  109.470
 NT3  CH2  CH2    65.000  110.000
 NT   CH2  CH2    65.000  109.470
 N    CH2  CR6    65.000  109.470
 NR6  CH2  CH1    65.000  109.470
 NR6  CH2  CH2    65.000  109.470
 NR6  CH2  CH3    65.000  109.470
 O    CH2  CH1    50.000  109.470
 O    CH2  CH2    50.000  109.470
 O    CH2  CH3    50.000  109.470
 O2   CH2  CR6    50.000  109.470
 OC2  CH2  CR6    50.000  109.470
 O2   CH2  CH1    50.000  109.470
 O2   CH2  C      50.000  109.470
 O2   CH2  CH2    50.000  109.470
 O2   CH2  CH3    50.000  109.470
 OH1  CH2  CH1    50.000  109.470
 OH1  CH2  CH2    50.000  109.470
 OH1  CH2  CH3    50.000  109.470
 OH1  CH2  CT     50.000  109.470
 OH1  CH2  O      50.000  109.470
 OC2  CH2  CR15   50.000  109.470
 OC2  CH2  CH1    50.000  109.470
 OC2  CH2  CT     50.000  109.470
 OC2  CH2  CH2    50.000  109.470
 SH1  CH2  CH2    50.000  109.470
 S    CH2  CR6    50.000  109.470
 HCH2 CH2  C      40.000  109.470
 HCH2 CH2  C1     40.000  109.470
 HCH2 CH2  C2     40.000  109.470
 HCH2 CH2  CR15   40.000  109.470
 HCH2 CH2  CR5    40.000  109.470
 HCH2 CH2  CR16   40.000  109.470
 HCH2 CH2  CR6    40.000  109.470
 HCH2 CH2  CR66   40.000  109.470
 HCH2 CH2  CH1    40.000  109.470
 HCH2 CH2  CH1    40.000  109.470
 HCH2 CH2  CH2    40.000  109.470
 HCH2 CH2  CH3    40.000  109.470
 HCH2 CH2  CT     40.000  109.470
 HCH2 CH2  N      50.000  109.470
 HCH2 CH2  NC1    50.000  109.470
 HCH2 CH2  NH1    50.000  109.470
 HCH2 CH2  NC2    40.000  109.470
 HCH2 CH2  NH2    40.000  109.470
 HCH2 CH2  NT3    50.000  109.470
 HCH2 CH2  NT     40.000  109.470
 HCH2 CH2  NR6    40.000  109.470
 HCH2 CH2  O      40.000  109.470
 HCH2 CH2  O2     40.000  109.470
 HCH2 CH2  OH1    50.000  109.470
 HCH2 CH2  OC2    50.000  109.470
 HCH2 CH2  HCH2   40.000  107.900
 S    CH2  CH1    50.000  112.500
 S    CH2  CH2    50.000  112.500
 S    CH2  CT     50.000  112.500
 S    CH2  HCH2   40.000  109.470
 SH1  CH2  CH1    50.000  112.500
 SH1  CH2  CT     50.000  112.500
 SH1  CH2  HCH2   40.000  109.470

 HCH3 CH3  CSP    70.000  109.470
 HCH3 CH3  C      70.000  109.470
 HCH3 CH3  C1     70.000  109.470
 HCH3 CH3  C2     70.000  109.470
 HCH3 CH3  CR1    70.000  109.470
 HCH3 CH3  CR5    70.000  109.470
 HCH3 CH3  CR6    70.000  109.470
 HCH3 CH3  CR16   70.000  109.470
 HCH3 CH3  CH1    40.000  109.470
 HCH3 CH3  CH2    40.000  109.470
 HCH3 CH3  CT     40.000  109.470
 HCH3 CH3  N      50.000  109.470
 HCH3 CH3  NH1    50.000  109.470
 HCH3 CH3  NT3    50.000  109.470
 HCH3 CH3  NT     50.000  109.470
 HCH3 CH3  NR5    50.000  109.470
 HCH3 CH3  NR6    50.000  109.470
 HCH3 CH3  O      65.000  109.470
 HCH3 CH3  O2     65.000  109.470
 HCH3 CH3  OH1    65.000  109.470
 CH3  CH3  CH3    40.000  109.470
 CH3  CH3  NH1    40.000  109.470
 HCH3 CH3  HCH3   40.000  109.470
 HCH3 CH3  CH3    40.000  109.470
 S    CH3  HCH3   40.000  109.470
 CO   CH3  HCH3   70.000  109.470
 CH1  CT   C      70.000  109.470
 CH1  CT   C1     70.000  109.470
 CH1  CT   C2     70.000  109.470
 CH1  CT   CR5    70.000  109.470
 CH1  CT   CH1    45.000  111.000
 CH2  CT   C      70.000  109.470
 CH2  CT   C1     70.000  109.470
 CH2  CT   C2     70.000  109.470
 CH2  CT   CR5    70.000  109.470
 CH2  CT   CH1    45.000  111.000
 CH2  CT   CH2    45.000  111.000
 CH3  CT   C      70.000  109.470
 CH3  CT   C1     70.000  109.470
 CH3  CT   C2     70.000  109.470
 CH3  CT   CR5    70.000  109.470
 CH3  CT   CH1    45.000  111.000
 CH3  CT   CH2    45.000  111.000
 CH3  CT   CH3    45.000  111.000
 CT   CT   CR5    70.000  109.470
 CT   CT   C      45.000  111.000
 CT   CT   C1     45.000  111.000
 CT   CT   C2     45.000  111.000
 CT   CT   CH1    45.000  111.000
 CT   CT   CH2    45.000  111.000
 CT   CT   CH3    45.000  111.000
 CT   CT   CT     45.000  111.000
 N    CT   C      70.000  111.600
 N    CT   C1     70.000  111.600
 N    CT   C2     70.000  111.600
 N    CT   CH1    70.000  111.600
 N    CT   CH2    70.000  111.600
 N    CT   CH3    70.000  111.600
 N    CT   CT     70.000  111.600
 NH1  CT   C      70.000  111.600
 NH1  CT   C1     70.000  111.600
 NH1  CT   C2     70.000  111.600
 NH1  CT   CH1    65.000  110.000
 NH1  CT   CH2    65.000  110.000
 NH1  CT   CH3    65.000  110.000
 NH1  CT   CT     65.000  110.000
 NT3  CT   C      70.000  111.600
 NT3  CT   C1     70.000  111.600
 NT3  CT   C2     70.000  111.600
 NT3  CT   CH1    65.000  110.000
 NT3  CT   CH2    65.000  110.000
 NT3  CT   CH3    65.000  110.000
 NT3  CT   CT     65.000  110.000
 NPA  CT   CH1    65.000  108.000
 NPA  CT   CH1    65.000  108.000
 NPA  CT   CH2    65.000  108.000
 NPA  CT   CH3    65.000  108.000
 NPA  CT   CT     65.000  108.000
 NPB  CT   CH1    65.000  108.000
 NPB  CT   CH2    65.000  108.000
 NPB  CT   CH3    65.000  108.000
 NPB  CT   CT     65.000  108.000
 O2   CT   C      65.000  109.470
 O2   CT   C1     65.000  109.470
 O2   CT   C2     65.000  109.470
 O2   CT   CH1    65.000  109.470
 O2   CT   CH2    65.000  109.470
 O2   CT   CH3    65.000  109.470
 O2   CT   CT     65.000  109.470
 O2   CT   NR5    65.000  109.470
 O2   CT   NR6    65.000  109.470
 OH1  CT   C      65.000  109.470
 OH1  CT   C1     65.000  109.470
 OH1  CT   C2     65.000  109.470
 OH1  CT   CT     65.000  109.470
 OH1  CT   CH1    50.000  109.470
 OH1  CT   CH2    65.000  109.470
 OH1  CT   CH3    65.000  109.470
 OH1  CT   OH1    50.000  109.470
 OH1  CT   O2     50.000  109.470
 F    CT   CT     50.000  109.470
 F    CT   C      50.000  109.470
 F    CT   C1     50.000  109.470
 F    CT   C2     50.000  109.470
 F    CT   CH1    50.000  109.470
 F    CT   CH2    50.000  109.470
 F    CT   CH3    50.000  109.470
 F    CT   CR6    50.000  109.470
 F    CT   F      50.000  109.470
 F    CT   F      50.000  109.470
 NS   NS   NS     60.     180.000
 CH1  N    C      80.000  121.000
 CH2  N    C      80.000  127.000
 CH3  N    C      80.000  127.000
 CH1  N    C1     80.000  120.000
 CH2  N    C1     80.000  120.000
 CH3  N    C1     80.000  120.000
 CH1  N    C2     80.000  120.000
 CH2  N    C2     80.000  120.000
 CH3  N    C2     80.000  120.000
 CH1  N    CT     80.000  120.000
 CH2  N    CT     80.000  120.000
 CH3  N    CT     80.000  120.000
 CH1  N    CR6    80.000  120.000
 CH2  N    CR6    80.000  120.000
 CH3  N    CR6    80.000  120.000
 CH2  N    CH1    60.000  112.000
 CH2  N    CH2    60.000  120.000
 CH3  N    CH2    60.000  120.000
 CH3  N    CH3    60.000  120.000
 CT   N    C      80.000  121.000
 CT   N    C1     80.000  121.000
 CT   N    C2     80.000  121.000
 OC   N    CR6    60.000  118.500
 OC   N    OC     60.000  123.000
 O    N    CR6    60.000  120.000
 O    N    O      60.000  120.000
 OH1  N    CH3    60.000  120.000
 CH2  NC1  C      80.000  120.000
 HNC1 NC1  C      30.000  120.000
 HNC1 NC1  CH2    35.000  120.000
 CR5  NH1  C      80.000  120.000
 CH1  NH1  C      80.000  121.500
 CH1  NH1  CH1    80.000  120.000
 CH2  NH1  C      80.000  121.500
 CH2  NH1  CH1    80.000  120.000
 CH2  NH1  CH2    80.000  120.000
 CH3  NH1  C      80.000  121.500
 CT   NH1  C      80.000  121.500
 OH1  NH1  C      60.000  120.000
 HNH1 NH1  C      30.000  120.000
 HNH1 NH1  CR5    30.000  120.000
 HNH1 NH1  CH1    35.000  118.500
 HNH1 NH1  CH2    35.000  118.500
 HNH1 NH1  CH3    35.000  118.500
 HNH1 NH1  CT     35.000  118.500
 HNH1 NH1  OH1    30.000  120.200
 CH2  NC2  CR6    60.000  120.000
 CH2  NC2  CH2    60.000  112.000
 HNC1 NC2  CH2    35.000  120.000
 HNC2 NC2  C      35.000  120.000
 HNC2 NC2  CR6    40.000  120.000
 HNC2 NC2  CH2    40.000  120.000
 HNC2 NC2  HNC2   40.000  120.000
 CH2  NH2  CH1    80.000  120.000
 CR6  NH2  C      80.000  126.000
 HNH2 NH2  C      30.000  120.000
 HNH2 NH2  CR6    30.000  120.000
 HNH2 NH2  CR66   30.000  120.000
 HNH2 NH2  CH1    30.000  120.000
 HNH2 NH2  CH2    30.000  120.000
 HNH2 NH2  HNH2   40.000  120.000
 HNH3 NH3  HNH3   40.000  109.470
 CH2  NT3  CR6    40.000  109.470
 CH3  NT3  CH2    40.000  109.470
 CH3  NT3  CH3    40.000  109.470
 OH1  NT3  CH3    40.000  109.470
 HNT3 NT3  CH1    35.000  109.470
 HNT3 NT3  CH2    35.000  109.470
 HNT3 NT3  CT     35.000  109.470
 HNT3 NT3  C      35.000  109.470
 HNT3 NT3  HNT3   40.000  109.470
 CH2  NT   CH1    40.000  109.470
 CH2  NT   CH2    40.000  109.470
 CH3  NT   CH1    70.000  109.470
 CH3  NT   CH2    40.000  109.470
 CH3  NT   CH3    70.000  109.470
 C    NT   C      70.000  109.470
 C    NT   C1     70.000  109.470
 C    NT   CH1    70.000  109.470
 C    NT   CH2    40.000  109.470
 C    NT   CH3    70.000  109.470
 C1   NT   C      70.000  109.470
 C1   NT   C1     70.000  109.470
 C1   NT   CH1    70.000  109.470
 C1   NT   CH2    40.000  109.470
 C1   NT   CH3    70.000  109.470
 OH1  NT   CH3    70.000  109.470
 CR5  NPA  CR5    70.000  108.000
 CH1  NPA  CR5    70.000  108.000
 CT   NPA  CR5    70.000  108.000
 FE   NPA  CR5    50.000  126.000
 MG   NPA  CR5    50.000  126.000
 CO   NPA  CR5    50.000  126.000
 CO   NPA  CH1    50.000  126.000
 CO   NPA  CT     50.000  126.000
 CR5  NPB  CR5    70.000  108.000
 CH1  NPB  CR5    70.000  108.000
 CT   NPB  CR5    70.000  108.000
 FE   NPB  CR5    50.000  126.000
 MG   NPB  CR5    50.000  126.000
 CO   NPB  CR5    50.000  126.000
 CO   NPB  CH1    50.000  126.000
 CO   NPB  CT     50.000  126.000

 CR15 NR5  CR15   70.000  108.000
 CR5  NR5  CR15   70.000  108.000
 CR56 NR5  CR15   70.000  108.000
 CR56 NR5  CR5    70.000  108.000
 CR6  NR5  CR15   70.000  108.000
 CR6  NR5  CR6    70.000  120.000

 CH1  NR5  CR5    70.000  126.000
 CH1  NR5  CR15   70.000  126.000
 CH1  NR5  CRD5   70.000  126.000
 CH1  NR5  CR56   70.000  126.000
 CH2  NR5  CR5    70.000  126.000
 CH2  NR5  CR15   70.000  126.000
 CH2  NR5  CRD5   70.000  126.000
 CH2  NR5  CR56   70.000  126.000
 CH3  NR5  CR5    70.000  126.000
 CH3  NR5  CR15   70.000  126.000
 CH3  NR5  CRD5   70.000  126.000
 CH3  NR5  CR56   70.000  126.000

 CR15 NR15 CR15   60.000  108.000
 CR5  NR15 CR15   60.000  108.000
 CR5  NR15 CR5    60.000  108.000
 CR56 NR15 CR15   60.000  108.000
 CR56 NR15 CR5    60.000  108.000
 O2   NR15 CR5    60.000  108.000
 HNR5 NR15 CR15   30.000  126.000
 HNR5 NR15 CR5    30.000  126.000
 HNR5 NR15 CR56   30.000  126.000

 CR15 NRD5 CR15   70.000  108.000
 CR5  NRD5 CR15   70.000  108.000
 HNR5 NRD5 CR15   30.000  126.000
 CR56 NRD5 CR15   70.000  108.000
 CR56 NRD5 CR5    70.000  108.000
 CR16 NRD5 CR56   70.000  108.000
 FE   NRD5 CR15   30.000  126.000
 ZN   NRD5 CR15   65.000  126.000
 CO   NRD5 CR15   30.000  126.000
 CO   NRD5 CR56   30.000  126.000

 CR56 NR56  CR6   70.000  120.000
 CR56 NR56  CR16  70.000  120.000
 CR56 NR56  CR5   70.000  108.000
 CR56 NR56  CR15  70.000  108.000
 CR6  NR56  CR5   70.000  132.000
 CR16 NR56  CR5   70.000  132.000
 CR6  NR56  CR15  70.000  132.000
 CR16 NR56  CR15  70.000  132.000

 CR6  NR6  CR6    70.000  120.000
 CR6  NR6  CR16   70.000  120.000
 CR6  NR6  CR66   70.000  120.000
 CR6  NR6  CR56   70.000  120.000
 CR16 NR6  CR16   70.000  120.000
 CR16 NR6  CR66   70.000  120.000
 CR16 NR6  CR56   70.000  120.000
 CR66 NR6  CR66   70.000  120.000
 CR66 NR6  CR56   70.000  120.000
 CR56 NR6  CR56   70.000  120.000

 CH1  NR6  CR6    70.000  120.000
 CH1  NR6  CR16   70.000  120.000
 CH1  NR6  CR56   70.000  120.000
 CH1  NR6  CR66   70.000  120.000

 CH2  NR6  CR6    70.000  120.000
 CH2  NR6  CR16   70.000  120.000
 CH2  NR6  CR66   70.000  120.000
 CH2  NR6  CR56   70.000  120.000

 CH3  NR6  CR6    70.000  120.000
 CH3  NR6  CR16   70.000  120.000
 CH3  NR6  CR66   70.000  120.000
 CH3  NR6  CR56   70.000  120.000

 CR6  NR16 CR6    70.000  120.000
 CR16 NR16 CR6    70.000  120.000
 CR66 NR16 CR6    70.000  120.000
 CR56 NR16 CR6    70.000  120.000
 CR16 NR16 CR16   70.000  120.000
 CR66 NR16 CR16   70.000  120.000
 CR56 NR16 CR16   70.000  120.000
 HNR6 NR16 CR56   30.000  120.000
 HNR6 NR16 CR16   30.000  120.000
 HNR6 NR16 CR6    30.000  120.000
 HNR6 NR16 CR66   30.000  120.000

 CR16 NRD6 CR56   70.000  120.000
 CR6  NRD6 CR56   70.000  120.000
 CR6  NRD6 CR16   70.000  120.000
 CR6  NRD6 CR6    70.000  120.000
 CR16 NRD6 CR16   70.000  120.000
 CR66 NRD6 CR6    70.000  120.000
 CR66 NRD6 CR16   70.000  120.000
 CR66 NRD6 CR66   70.000  120.000

 CR15 O    CR15  100.000  108.000
 CH1  O    CH1   100.000  120.000
 CH2  O    C     100.000  111.800
 CH2  O    CH1   100.000  120.000
 CH3  O    C     100.000  111.800
 FE   O    FE    100.000  120.000

 CR5  O2   CR15  100.000  108.000
 CR15 O2   CR15  100.000  108.000
 CR5  O2   CR55  100.000  108.000
 CR55 O2   CR15  100.000  108.000
 CR5  O2   CR5   100.000  108.000
 CH1  O2   CH1   100.000  111.800
 CH2  O2   CH2   100.000  111.800
 CH1  O2   CH2   100.000  111.800
 CH3  O2   CH2   100.000  111.800
 CH3  O2   CH1   100.000  111.800
 CT   O2   CH2   100.000  111.800
 CT   O2   CH1   100.000  111.800
 C    O2   C     100.000  111.800
 C1   O2   C     100.000  111.800
 CH1  O2   C     100.000  111.800
 CH3  O2   C     100.000  120.000
 CH2  O2   CR6   100.000  120.000
 CH3  O2   CR6   100.000  120.000
 CR6  O2   CR6   100.000  120.000
 CR6  O2   CR16  100.000  120.000
 CR16 O2   CR16  100.000  120.000
 CR66 O2   CR66  100.000  120.000
 CR6  O2   CR66  100.000  120.000
 CR16 O2   CR66  100.000  120.000
 NR15 O2   CR5   100.000  108.000
 NR15 O2   CR15  100.000  108.000
 OH1  O2   CH1   100.000  111.800

 HOH1 OH1  C      50.000  109.470
 HOH1 OH1  CR15   50.000  120.000
 HOH1 OH1  CR6    50.000  109.470
 HOH1 OH1  CR66   50.000  109.470
 HOH1 OH1  CH1    35.000  109.470
 HOH1 OH1  CH2    35.000  109.470
 HOH1 OH1  CH3    35.000  109.470
 HOH1 OH1  CT     35.000  109.470
 HOH1 OH1  NH1    35.000  120.000
 HOH1 OH1  NT3    35.000  109.470
 HOH1 OH1  NT     35.000  109.470
 HOH1 OH1  N      35.000  109.470
 HOH2 OH2  HOH2   55.000  104.500
 HOHA OHA  HOHA   55.000  104.500
 HOHB OHB  HOHB   55.000  104.500
 HOHC OHC  HOHC   55.000  104.500
 P    OC2  CR15  100.000  120.500
 P    OC2  CH1   100.000  120.500
 P    OC2  CH2   100.000  120.500
 P    OC2  P     100.000  120.500
 P    O2   CR15  100.000  120.500
 P    O2   CH1   100.000  120.500
 P    O2   CH2   100.000  120.500
 P    O2   P     100.000  120.500
 P    OP   CH1   100.000  120.500
 O2   P    O2     45.000  102.600
 OP   P    O2    100.000  108.200
 OC2  P    OC2    45.000  102.600
 OP   P    OC2   100.000  108.200
 OP   P    OP    140.000  119.900
 CR6  S    CR6    50.000  120.000
 CH3  S    CH2    50.000   99.500
 CH3  S    CH3    50.000  120.000
 OS   S    CR6   100.000  120.000
 OS   S    OS    140.000  109.470
 OS   S    CH2   140.000  109.470
 O    S    CH3   100.000  120.000
 S    S    CH2    50.000  104.200
 HSH1 SH1  CH2    35.000   96.000
 HSH1 SH1  CSP    35.000   96.000
 NPA  FE   NPA    50.000  180.000
 NPB  FE   NPA    50.000   90.000
 NPB  FE   NPB    50.000  180.000
 NRD5 FE   NPA    50.000  115.000
 NRD5 FE   NPB    50.000  115.000
 NPA  MG   NPA    50.000  180.000
 NPB  MG   NPA    50.000   90.000
 NPB  MG   NPB    50.000  180.000
 OB   B    CH1    50.     120.000
 OB   B    OB     50.     120.000
 NPA  CO   C      50.000   90.000
 NPB  CO   C      50.000   90.000
 NPA  CO   CH3    50.000   90.000
 NPA  CO   NPA    50.000  180.000
 NPB  CO   CH3    50.000   90.000
 NPB  CO   NPA    50.000   90.000
 NPB  CO   NPB    50.000  180.000
 NRD5 CO   NPA    50.000   90.000
 NRD5 CO   NPB    50.000   90.000
 NRD5 ZN   NRD5   50.000  109.470
 OHA  MG   OHA    50.     180.000
 OHB  MG   OHB    50.     180.000
 OHC  MG   OHC    50.     180.000
 OHA  MG   OHB    50.      90.000
 OHA  MG   OHC    50.      90.000
 OHB  MG   OHA    50.      90.000
 OHB  MG   OHC    50.      90.000
 OHC  MG   OHA    50.      90.000
 OHC  MG   OHB    50.      90.000
 MG   OHA  HOHA   50.     109.470
 MG   OHB  HOHB   50.     109.470
 MG   OHC  HOHC   50.     109.470
#
 .     B          .       .   120.0
 .     F          .       .      .
 .     NA         .       .    90.0
 .     MG         .       .    90.0
 .     CL         .       .   120.0
 .     CA         .       .    90.0
 .     V          .       .      .
 .     MN         .       .    90.0
 .     FE         .       .    90.0
 .     CO         .       .    90.0
 .     CU         .       .    90.0
 .     ZN         .       .   109.5
 .     BR         .       .      .
 .     CD         .       .      .
 .     I          .       .      .
 .     PB         .       .      .
 .     HG         .       .      .
 .     U          .       .      .
 .     W          .       .      .
 .     Y          .       .      .
 .     K          .       .    90.0
 .     SI         .       .   109.5
 .     SI1        .       .   109.5
 .     GE         .       .   109.5
 .     GE1        .       .   109.5
 .     AL         .       .      .
 .     GD         .       .      .
 .     NI         .       .    90.0
 .     SR         .       .      .
 .     IN         .       .      .
 .     HO         .       .      .
 .     YB         .       .    90.0
 .     TE         .       .    90.0
 .     LI         .       .    90.0
 .     RB         .       .    90.0
 .     BA         .       .      .
 .     CS         .       .      .
 .     SM         .       .      .
 .     TL         .       .      .
 .     PT         .       .    90.0
 .     BE         .       .   120.0
 .     SE         .       .    98.0
#
 .     CSP      .       .    180.0
 .     C        .       .    120.0
 .     C1       .       .    120.0
 .     C2       .       .    120.0
 .     CR1      .       .    120.0
 .     CR2      .       .    120.0
 .     CR1H     .       .    120.0
 .     CR15     .       .    108.0
 .     CR5      .       .    108.0
 .     CR56     .       .    120.0
 .     CR55     .       .    108.0
 .     CR16     .       .    120.0
 .     CR6      .       .    120.0
 .     CR66     .       .    120.0
 .     CH1      .       .    109.5
 .     CH2      .       .    109.5
 .     CH3      .       .    109.5
 .     CT       .       .    109.5
#
 .     NS        .       .    180.0
 .     N         .       .    120.0
 .     NC1       .       .    120.0
 .     NH1       .       .    120.0
 .     NC2       .       .    120.0
 .     NH2       .       .    120.0
 .     NC3       .       .    120.0
 .     NT        .       .    109.5
 .     NT1       .       .    109.5
 .     NT2       .       .    109.5
 .     NT3       .       .    109.5
 .     NPA       .       .    120.0
 .     NPB       .       .    120.0
 .     NR5       .       .    108.0
 .     NR15      .       .    108.0
 .     NRD5      .       .    108.0
 .     NR56      .       .    120.0
 .     NR55      .       .    108.0
 .     NR6       .       .    120.0
 .     NR66      .       .    120.0
 .     NR16      .       .    120.0
 .     NRD6      .       .    120.0
#
 .     OS        .       .    120.0
 .     O         .       .    120.0
 .     O2        .       .    120.0
 .     OH1       .       .    120.0
 .     OH2       .       .    120.0
 .     OHA       .       .    120.0
 .     OHB       .       .    120.0
 .     OHC       .       .    120.0
 .     OC2       .       .    120.0
 .     OC        .       .    120.0
 .     OP        .       .    120.0
 .     OB        .       .    120.0
#
 .     P         .       .    109.5
 .     PS        .       .    109.5
 .     P1        .       .    120.0 # or what
 .     AS        .       .    109.47
 .     AS1       .       .    120.0 # or what?
 .     S         .       .     90.0
 .     SH1       .       .    109.5
 .     ST        .       .    109.5
 .     MO        .       .     90.0
#
 .     H         .       .    109.5
#
# ---  TORSIONS ---
#
loop_
_lib_tors.atom_type_1
_lib_tors.atom_type_2
_lib_tors.atom_type_3
_lib_tors.atom_type_4
_lib_tors.label
_lib_tors.const
_lib_tors.angle
_lib_tors.period
#
# _atom_type atomic chemical type
# _const     Constant KPHI
# _period    NPH number of minima in the function
# _angle     angle DELTA
#            PHI - actual angle
#
#          ENERGY = KPHI * ( 1 + COS( NPH * PHI -   DELTA) )
#
 .    CH1  NH1  .    .           0.000    0.000     3       # AMBER
 .    C    CH1  .    .           0.000  180.000     3       # AMBER
 .    CH2  NH1  .    .           0.000    0.000     3       # AMBER
 .    C    CH2  .    .           0.000  180.000     3       # AMBER
 .    CH1  N    .    .           0.000    0.000     3       # AMBER
 .    C    NH1  .    .          10.000  180.000     2       # AMBER
 .    C    N    .    .          10.000  180.000     2       # AMBER

 .    CH1  CH1  .    .           2.000  180.000     3       # AMBER
 .    CH1  CH2  .    .           2.000  180.000     3       # AMBER
 .    CH1  CH3  .    .           2.0    180.000     3
 .    CH2  CH1  .    .           2.000  180.000     3       # AMBER
 .    CH2  CH2  .    .           2.000  180.000     3       # AMBER
 .    CH2  CH3  .    .           2.0    180.000     3
 .    CH3  CH1  .    .           2.0    180.000     3
 .    CH3  CH2  .    .           2.0    180.000     3
 .    CH3  CH3  .    .           2.0    180.000     3
 .    CH2  NC1  .    .           0.000    0.000     4       # AMBER
 .    C    NC1  .    .           6.800  180.000     2       # AMBER

 .    C    NH2  .    .          10.000  180.000     2       # AMBER

 .    CH2  CR5  .    .           0.000    0.000     2       # AMBER
 .    CH2  CR6  .    .           0.000    0.000     2       # AMBER

 .    CR16 CR6  .    .           5.300    0.000     2       # AMBER
 .    CR16 CR16 .    .           5.300    0.000     2       # AMBER
 .    CR5  CR15 .    .          17.900    0.000     2       # AMBER (ave.)
 .    CR5  CR56 .    .           2.400  180.000     2       # AMBER
 .    CR56 CR56 .    .           4.400  180.000     2       # AMBER
 .    CR56 CR16 .    .           5.300  180.000     2       # AMBER

 .    CR15 NR15 .    .           7.700    0.000     2       # AMBER (ave.)
 .    CR15 NRD5 .    .           7.400    0.000     2       # AMBER (ave.)
 .    CR5  NRD5 .    .           4.800    0.000     2       # AMBER
 .    CR5  NR15 .    .           5.600    0.000     2       # AMBER
 .    CR56 NR15 .    .           6.100  180.000     2       # AMBER


 .    CR5  NPA  .    .           8.200    0.000     2
 .    CR5  NPB  .    .           8.200    0.000     2
 .    CR5  CR5  .    .          12.500    0.000     2

 .    CR15 NR5  .    .          12.500  180.000     2

 .    CR56 CR6  .    .          12.500  180.000     2
 .    CR56 NRD5 .    .          12.500  180.000     2
 .    CR56 NR5  .    .          12.500  180.000     2
 .    CR56 NRD6 .    .          12.500  180.000     2
 .    CR56 NR16 .    .          12.500  180.000     2
 .    CR56 NR6  .    .          12.500  180.000     2

 .    CR16 NR6  .    .          12.500    0.000     2
 .    CR16 NR16 .    .          12.500    0.000     2
 .    CR16 NRD6 .    .          12.500    0.000     2
 .    CR16 CR66 .    .          12.500  180.000     2

 .    CR6  CR6  .    .          12.500    0.000     2
 .    CR6  NR6  .    .          12.500    0.000     2
 .    CR6  NR16 .    .          12.500    0.000     2
 .    CR6  NRD6 .    .          12.500    0.000     2
 .    CR6  CR66 .    .          12.500  180.000     2

 .    CR66 NRD6 .    .          12.500  180.000     2
 .    CR66 NR16 .    .          12.500  180.000     2
 .    CR66 NR6  .    .          12.500  180.000     2

 .    S    S    .    .           3.500    0.000     2  # AMBER (CHARMM is 4.0)
 .    S    CH2  .    .           1.000    0.000     3  # AMBER (CHARMM is 1.2/2)
#
# ---  VDW contacts ---
#
loop_
_lib_vdw.atom_type_1
_lib_vdw.atom_type_2
_lib_vdw.energy_min
_lib_vdw.radius_min
_lib_vdw.H_flag
#
#  _atom_type      atomic chemical type
#  _energy_min     EPSij  minimum of energy parameter
#  _radius_min     Rmin radius of the minimum of energy parameter
#                  Rij - actual distance
#  _H_flag         "h" - the parameters for atoms with hydrogens
#
#                      Lennard-Jones potential
#
#             ENERGY =  EPSij * ( (Rmin/Rij)**12 - 2 * (Rmin/Rij)**6 )
#
 C    C       -0.19686     3.600   .
 C    C       -0.19686     3.600   h
 CR16 C       -0.20720     3.700   h
 CR16 CR16    -0.21907     3.800   h
 CH1  C       -0.13206     3.600   .
 CH1  C       -0.16242     3.650   h
 CH1  CR16    -0.17116     3.750   h
 CH1  CH1     -0.09011     3.600   .
 CH1  CH1     -0.13540     3.700   h
 CH2  C       -0.19107     3.700   h
 CH2  CR16    -0.20184     3.800   h
 CH2  CH1     -0.15901     3.750   h
 CH2  CH2     -0.18709     3.800   h
 CH3  C       -0.21258     3.750   h
 CH3  CR16    -0.22508     3.850   h
 CH3  CH1     -0.17680     3.800   h
 CH3  CH2     -0.20835     3.850   h
 CH3  CH3     -0.23233     3.900   h
 N    C       -0.21191     3.400   h
 N    CR16    -0.22057     3.500   h
 N    CH1     -0.17646     3.450   h
 N    CH2     -0.20572     3.500   h
 N    CH3     -0.22725     3.550   h
 N    N       -0.23797     3.200   h
 NH1  C       -0.21191     3.400   .
 NH1  C       -0.24248     3.450   h
 NH1  CR16    -0.25307     3.550   h
 NH1  CH1     -0.14490     3.400   .
 NH1  CH1     -0.20175     3.500   h
 NH1  CH2     -0.23565     3.550   h
 NH1  CH3     -0.26072     3.600   h
 NH1  N       -0.26996     3.250   h
 NH1  NH1     -0.23797     3.200   .
 NH1  NH1     -0.30684     3.300   h
 NH2  C       -0.26649     3.500   h
 NH2  CR16    -0.27886     3.600   h
 NH2  CH1     -0.22168     3.550   h
 NH2  CH2     -0.25935     3.600   h
 NH2  CH3     -0.28735     3.650   h
 NH2  N       -0.29449     3.300   h
 NH2  NH1     -0.33528     3.350   h
 NH2  NH2     -0.36694     3.400   h
 NT3  C       -0.29928     3.550   h
 NT3  CR16    -0.31400     3.650   h
 NT3  CH1     -0.24862     3.600   h
 NT3  CH2     -0.29143     3.650   h
 NT3  CH3     -0.32341     3.700   h
 NT3  N       -0.32774     3.350   h
 NT3  NH1     -0.37386     3.400   h
 NT3  NH2     -0.40986     3.450   h
 NT3  NT3     -0.45871     3.500   h
 O    C       -0.17103     3.400   .
 O    C       -0.17103     3.400   h
 O    CR16    -0.17789     3.500   h
 O    CH1     -0.11796     3.400   .
 O    CH1     -0.14333     3.450   h
 O    CH2     -0.16677     3.500   h
 O    CH3     -0.18401     3.550   h
 O    N       -0.19395     3.200   h
 O    NH1     -0.19395     3.200   .
 O    NH1     -0.21971     3.250   h
 O    NH2     -0.23942     3.300   h
 O    NT3     -0.26598     3.350   h
 O    O       -0.15880     3.200   .
 O    O       -0.15880     3.200   h
 OH1  C       -0.21481     3.450   h
 OH1  CR16    -0.22411     3.550   h
 OH1  CH1     -0.17939     3.500   h
 OH1  CH2     -0.20929     3.550   h
 OH1  CH3     -0.23140     3.600   h
 OH1  N       -0.24051     3.250   h
 OH1  NH1     -0.27314     3.300   h
 OH1  NH2     -0.29828     3.350   h
 OH1  NT3     -0.33226     3.400   h
 OH1  O       -0.19625     3.250   h
 OH1  OH1     -0.24350     3.300   h
 OH2  C       -0.19704     3.500   h
 OH2  CR16    -0.20607     3.600   h
 OH2  CH1     -0.16475     3.550   h
 OH2  CH2     -0.19244     3.600   h
 OH2  CH3     -0.21302     3.650   h
 OH2  N       -0.21946     3.300   h
 OH2  NH1     -0.24957     3.350   h
 OH2  NH2     -0.27291     3.400   h
 OH2  NT3     -0.30439     3.450   h
 OH2  O       -0.17907     3.300   h
 OH2  OH1     -0.22249     3.350   h
 OH2  OH2     -0.20356     3.400   h
 OC   C       -0.35278     3.400   .
 OC   C       -0.35278     3.400   h
 OC   CR16    -0.36787     3.500   h
 OC   CH1     -0.23607     3.400   .
 OC   CH1     -0.28913     3.450   h
 OC   CH2     -0.33872     3.500   h
 OC   CH3     -0.37526     3.550   h
 OC   N       -0.38663     3.200   h
 OC   NH1     -0.38663     3.200   .
 OC   NH1     -0.44019     3.250   h
 OC   NH2     -0.48139     3.300   h
 OC   NT3     -0.53814     3.350   h
 OC   O       -0.31166     3.200   .
 OC   O       -0.31166     3.200   h
 OC   OH1     -0.38969     3.250   h
 OC   OH2     -0.35558     3.300   h
 OC   OC      -0.64573     3.200   .
 OC   OC      -0.64573     3.200   h
 HCH  C       -0.02750     3.268   .
 HCH  CH1     -0.01917     3.268   .
 HCH  NH1     -0.03204     3.068   .
 HCH  O       -0.02638     3.068   .
 HCH  OC      -0.05080     3.068   .
 HCH  HCH     -0.00446     2.936   .
 HNH1 C       -0.05419     2.600   .
 HNH1 CH1     -0.03869     2.600   .
 HNH1 NH1     -0.07179     2.400   .
 HNH1 O       -0.05989     2.400   .
 HNH1 OC      -0.11041     2.400   .
 HNH1 HCH     -0.01111     2.268   .
 HNH1 HNH1    -0.04974     1.600   .
 P    C       -0.19058     3.900   .
 P    C       -0.19058     3.900   h
 P    CR16    -0.20265     4.000   h
 P    CH1     -0.13137     3.900   .
 P    CH1     -0.16143     3.950   h
 P    CH2     -0.18991     4.000   h
 P    CH3     -0.21178     4.050   h
 P    N       -0.20588     3.700   h
 P    NH1     -0.20588     3.700   .
 P    NH1     -0.23617     3.750   h
 P    NH2     -0.26052     3.800   h
 P    NT3     -0.29289     3.850   h
 P    O       -0.16851     3.700   .
 P    O       -0.16851     3.700   h
 P    OH1     -0.21091     3.750   h
 P    OH2     -0.19480     3.800   h
 P    OC      -0.33107     3.700   .
 P    OC      -0.33107     3.700   h
 P    HCH     -0.02703     3.568   .
 P    HNH1    -0.04873     2.900   .
 P    P       -0.19972     4.200   .
 P    P       -0.19972     4.200   h
 S    C       -0.34629     3.700   .
 S    C       -0.34629     3.700   h
 S    CR16    -0.36552     3.800   h
 S    CH1     -0.23662     3.700   .
 S    CH1     -0.29025     3.750   h
 S    CH2     -0.34077     3.800   h
 S    CH3     -0.37899     3.850   h
 S    N       -0.37696     3.500   h
 S    NH1     -0.37696     3.500   .
 S    NH1     -0.43109     3.550   h
 S    NH2     -0.47392     3.600   h
 S    NT3     -0.53147     3.650   h
 S    O       -0.30712     3.500   .
 S    O       -0.30712     3.500   h
 S    OH1     -0.38398     3.550   h
 S    OH2     -0.35307     3.600   h
 S    OC      -0.61302     3.500   .
 S    OC      -0.61302     3.500   h
 S    HCH     -0.04961     3.368   .
 S    HNH1    -0.09586     2.700   .
 S    P       -0.34961     4.000   .
 S    P       -0.34961     4.000   h
 S    S       -0.62416     3.800   .
 S    S       -0.62416     3.800   h
 SH1  C       -0.31950     3.750   h
 SH1  CR16    -0.33795     3.850   h
 SH1  CH1     -0.26808     3.800   h
 SH1  CH2     -0.31507     3.850   h
 SH1  CH3     -0.35076     3.900   h
 SH1  N       -0.34620     3.550   h
 SH1  NH1     -0.39639     3.600   h
 SH1  NH2     -0.43628     3.650   h
 SH1  NT3     -0.48980     3.700   h
 SH1  O       -0.28206     3.550   h
 SH1  OH1     -0.35307     3.600   h
 SH1  OH2     -0.32503     3.650   h
 SH1  OC      -0.56301     3.550   h
 SH1  P       -0.32450     4.050   h
 SH1  S       -0.57707     3.850   h
 SH1  SH1     -0.53408     3.900   h
 FE   C       -0.00130     2.450   .
 FE   C       -0.00130     2.450   h
 FE   CR16    -0.00129     2.550   h
 FE   CH1     -0.00078     2.450   .
 FE   CH1     -0.00095     2.500   h
 FE   CH2     -0.00111     2.550   h
 FE   CH3     -0.00121     2.600   h
 FE   N       -0.00147     2.250   h
 FE   NH1     -0.00147     2.250   .
 FE   NH1     -0.00164     2.300   h
 FE   NH2     -0.00174     2.350   h
 FE   NT3     -0.00192     2.400   h
 FE   O       -0.00113     2.250   .
 FE   O       -0.00113     2.250   h
 FE   OH1     -0.00141     2.300   h
 FE   OH2     -0.00124     2.350   h
 FE   OC      -0.00281     2.250   .
 FE   OC      -0.00281     2.250   h
 FE   HCH     -0.00019     2.118   .
 FE   HNH1    -0.00084     1.450   .
 FE   P       -0.00086     2.750   .
 FE   P       -0.00086     2.750   h
 FE   S       -0.00189     2.550   .
 FE   S       -0.00189     2.550   h
 FE   SH1     -0.00168     2.600   h
 FE   FE      -0.00019     1.300   .
 FE   FE      -0.00019     1.300   h
#
# ---  H-BONDS ---
#
loop_
_lib_hbond.atom_type_1
_lib_hbond.atom_type_2
_lib_hbond.min
_lib_hbond.dist
#
#  _atom_type     atomic chemical type
#  _hbond_min     EPSHij  energy at minimum
#  _hbond_dist    RHmin distance at minimum of energy
#                 RHij - actual distance
#
#             ENERGY =  EPSHij * ( (RHmin/RHij)**12 - 2 * (RHmin/RHij)**10 )
#
 NRD5 NH1    -1.500    2.850
 NRD5 NT3    -1.500    2.850
 O    NH1    -1.500    2.850
 O    NT3    -1.500    2.850
 OH1  NH1    -1.500    2.850
 OH1  NT3    -1.500    2.850
 OH1  NRD5   -1.500    2.850
 OH1  O      -1.500    2.850
 OH1  OH1    -1.500    2.850
 OH2  NH1    -1.500    2.850
 OH2  NT3    -1.500    2.850
 OH2  NRD5   -2.000    2.750
 OH2  O      -2.000    2.750
 OH2  OH1    -2.000    2.750
 OH2  OH2    -2.500    2.800
 OC   NH1    -1.500    2.850
 OC   NT3   -10.000    2.500
 OC   OH1    -1.500    2.850
 OC   OH2    -2.000    2.750
 HNT3 NRD5   -1.500    1.850
 HNT3 O      -1.500    1.850
 HNT3 OH1    -1.500    1.850
 HNT3 OH2    -1.500    1.850
 HNT3 OC    -10.000    1.500
 HNH1 NRD5   -1.500    1.850
 HNH1 O      -1.500    1.850
 HNH1 OH1    -1.500    1.850
 HNH1 OH2    -1.500    1.850
 HNH1 OC     -1.500    1.850
 HNH1 HNH1    0.000    0.000
 HOH1 NRD5   -1.500    1.850
 HOH1 O      -1.500    1.850
 HOH1 OH1    -1.500    1.850
 HOH1 OH2    -1.500    1.850
 HOH1 OC     -1.500    1.850
 HOH1 HNH1    0.000    0.000
 HOH1 HOH1    0.000    0.000
 HOH2 NRD5   -2.000    1.750
 HOH2 O      -2.000    1.750
 HOH2 OH1    -2.000    1.750
 HOH2 OH2    -2.500    1.800
 HOH2 OC     -2.000    1.750
 HOH2 HNH1    0.000    0.000
 HOH2 HOH1    0.000    0.000
# -----------------------------------------------------------------------
