# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1137 (Mon Aug 22 05:16:00 2012)
#   - file written: Tue Aug 28 14:51:20 2012
#
#   Inital geometry file: a 73 line input string
#   Ligand name: 4-hydroxy-L-tryptophan
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2cccc(O)c12)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
4HT        4HT '4-hydroxy-L-tryptophan   ' L-peptide 28 16 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_4HT
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
4HT         N      N   NH2   .         -1.8011    3.9562    6.1772
4HT         CA     C   CH1   .         -1.2265    2.7431    5.6476
4HT         C      C   C     .         -0.6945    2.8680    4.2217
4HT         O      O   O     .         -0.5431    2.0077    3.3515
4HT         CB     C   CH2   .         -2.2014    1.5463    5.7123
4HT         CG     C   CR5   .         -1.4885    0.2862    5.9555
4HT         CD1    C   CR15  .         -1.2041   -0.6726    4.9802
4HT         NE1    N   NR15  .         -0.5174   -1.7448    5.5477
4HT         CE2    C   CR56  .         -0.3468   -1.4912    6.9108
4HT         CD2    C   CR56  .         -0.9507   -0.2101    7.2075
4HT         CE3    C   CR6   .         -0.8981    0.2528    8.5321
4HT         OE3    O   OH1   .         -1.4319    1.4496    8.9454
4HT         CZ3    C   CR16  .         -0.2750   -0.5203    9.5163
4HT         CH2    C   CR16  .          0.2996   -1.7567    9.1936
4HT         CZ2    C   CR16  .          0.2775   -2.2631    7.9036
4HT         OXT    O   OH1   .         -0.3387    4.1410    3.8851
4HT        H       H   HNH2  .         -2.6598    4.1878    5.7201
4HT        H2      H   HNH2  .         -1.1568    4.7182    6.0985
4HT        HA      H   HCH1  .         -0.3166    2.5051    6.2848
4HT        HB2     H   HCH2  .         -2.9591    1.7105    6.5275
4HT        HB3     H   HCH2  .         -2.7661    1.4823    4.7425
4HT        HD1     H   HCR5  .         -1.4501   -0.6550    3.9154
4HT        HE1     H   HNR5  .         -0.2030   -2.5477    5.0736
4HT        HE3     H   HOH1  .         -0.7141    2.0971    9.0114
4HT        HZ3     H   HCR6  .         -0.2416   -0.1452   10.5487
4HT        HH2     H   HCR6  .          0.7819   -2.3387    9.9941
4HT        HZ2     H   HCR6  .          0.7312   -3.2327    7.6642
4HT        HXT     H   HOH1  .         -0.0090    4.1623    2.9721
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
4HT   N       CA    single        1.443 0.020
4HT   N      H      single        1.000 0.020
4HT   N      H2     single        1.001 0.020
4HT   CA      C     single        1.527 0.020
4HT   CA      CB    single        1.545 0.020
4HT   CA     HA     single        1.136 0.020
4HT   C       O     double        1.233 0.020
4HT   C       OXT   single        1.364 0.020
4HT   CB      CG    single        1.468 0.020
4HT   CB     HB2    single        1.125 0.020
4HT   CB     HB3    single        1.124 0.020
4HT   CG      CD1   aromatic      1.397 0.020
4HT   CG      CD2   aromatic      1.450 0.020
4HT   CD1     NE1   aromatic      1.394 0.020
4HT   CD1    HD1    single        1.093 0.020
4HT   NE1     CE2   aromatic      1.397 0.020
4HT   NE1    HE1    single        0.984 0.020
4HT   CE2     CD2   aromatic      1.447 0.020
4HT   CE2     CZ2   aromatic      1.404 0.020
4HT   CD2     CE3   aromatic      1.404 0.020
4HT   CE3     OE3   single        1.374 0.020
4HT   CE3     CZ3   aromatic      1.398 0.020
4HT   OE3    HE3    single        0.969 0.020
4HT   CZ3     CH2   aromatic      1.401 0.020
4HT   CZ3    HZ3    single        1.099 0.020
4HT   CH2     CZ2   aromatic      1.386 0.020
4HT   CH2    HH2    single        1.101 0.020
4HT   CZ2    HZ2    single        1.097 0.020
4HT   OXT    HXT    single        0.971 0.020
#
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
4HT  H2       N      H            109.90 3.000
4HT  H2       N       CA          110.78 3.000
4HT  H        N       CA          111.65 3.000
4HT  HA       CA      CB          108.64 3.000
4HT  HA       CA      C           105.18 3.000
4HT   CB      CA      C           108.80 3.000
4HT  HA       CA      N           106.81 3.000
4HT   CB      CA      N           112.61 3.000
4HT   C       CA      N           114.37 3.000
4HT   OXT     C       O           116.42 3.000
4HT   OXT     C       CA          113.43 3.000
4HT   O       C       CA          130.15 3.000
4HT  HB3      CB     HB2          107.17 3.000
4HT  HB3      CB      CG          109.76 3.000
4HT  HB2      CB      CG          109.40 3.000
4HT  HB3      CB      CA          108.96 3.000
4HT  HB2      CB      CA          110.02 3.000
4HT   CG      CB      CA          111.43 3.000
4HT   CD2     CG      CD1         107.00 3.000
4HT   CD2     CG      CB          128.09 3.000
4HT   CD1     CG      CB          124.91 3.000
4HT  HD1      CD1     NE1         121.32 3.000
4HT  HD1      CD1     CG          128.56 3.000
4HT   NE1     CD1     CG          110.12 3.000
4HT  HE1      NE1     CE2         125.39 3.000
4HT  HE1      NE1     CD1         126.08 3.000
4HT   CE2     NE1     CD1         108.53 3.000
4HT   CZ2     CE2     CD2         121.82 3.000
4HT   CZ2     CE2     NE1         130.13 3.000
4HT   CD2     CE2     NE1         108.05 3.000
4HT   CE3     CD2     CE2         118.01 3.000
4HT   CE3     CD2     CG          135.68 3.000
4HT   CE2     CD2     CG          106.31 3.000
4HT   CZ3     CE3     OE3         116.30 3.000
4HT   CZ3     CE3     CD2         119.90 3.000
4HT   OE3     CE3     CD2         123.80 3.000
4HT  HE3      OE3     CE3         108.34 3.000
4HT  HZ3      CZ3     CH2         120.34 3.000
4HT  HZ3      CZ3     CE3         119.08 3.000
4HT   CH2     CZ3     CE3         120.58 3.000
4HT  HH2      CH2     CZ2         119.38 3.000
4HT  HH2      CH2     CZ3         118.60 3.000
4HT   CZ2     CH2     CZ3         122.02 3.000
4HT  HZ2      CZ2     CH2         121.30 3.000
4HT  HZ2      CZ2     CE2         121.03 3.000
4HT   CH2     CZ2     CE2         117.67 3.000
4HT  HXT      OXT     C           109.94 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
4HT CONST_01       CE2     NE1     CD1     CG            0.00   0.0 0
4HT CONST_02       NE1     CE2     CD2     CG           -0.00   0.0 0
4HT CONST_03       CZ2     CE2     CD2     CG          180.00   0.0 0
4HT CONST_04       CZ3     CE3     CD2     CG         -180.00   0.0 0
4HT CONST_05       CE2     CD2     CG      CD1           0.00   0.0 0
4HT CONST_06       CE3     CD2     CG      CD1        -180.00   0.0 0
4HT CONST_07       CD2     CE2     NE1     CD1          -0.00   0.0 0
4HT CONST_08       CZ2     CE2     NE1     CD1         180.00   0.0 0
4HT CONST_09       CD2     CG      CD1     NE1          -0.00   0.0 0
4HT CONST_10       CE3     CD2     CE2     NE1        -180.00   0.0 0
4HT CONST_11       CH2     CZ2     CE2     NE1         180.00   0.0 0
4HT CONST_12       CZ3     CE3     CD2     CE2          -0.00   0.0 0
4HT CONST_13       CZ3     CH2     CZ2     CE2           0.00   0.0 0
4HT CONST_14       CH2     CZ2     CE2     CD2          -0.00   0.0 0
4HT CONST_15       CH2     CZ3     CE3     CD2           0.00   0.0 0
4HT CONST_16       CZ2     CE2     CD2     CE3           0.00   0.0 0
4HT CONST_17       CZ2     CH2     CZ3     CE3          -0.00   0.0 0
4HT CONST_18       NE1     CD1     CG      CB         -180.00   0.0 0
4HT CONST_19       CE2     CD2     CG      CB          180.00   0.0 0
4HT CONST_20       CE3     CD2     CG      CB           -0.01   0.0 0
4HT CONST_21       OE3     CE3     CD2     CG            0.00   0.0 0
4HT CONST_22       OE3     CE3     CD2     CE2        -180.00   0.0 0
4HT CONST_23       CH2     CZ3     CE3     OE3         180.00   0.0 0
4HT CONST_24      HE1      NE1     CD1     CG         -180.00   0.0 0
4HT CONST_25      HZ2      CZ2     CE2     NE1           0.00   0.0 0
4HT CONST_26      HD1      CD1     NE1     CE2         180.00   0.0 0
4HT CONST_27      HH2      CH2     CZ2     CE2         180.00   0.0 0
4HT CONST_28      HZ3      CZ3     CE3     CD2        -180.00   0.0 0
4HT CONST_29       HXT     OXT     C       CA          180.00   0.0 0
4HT Var_01         CD1     CG      CB      CA         -102.48  30.0 2
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
4HT chir_01   CA      N       C       CB    positiv
#
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
4HT plan-1     CB 0.020
4HT plan-1     CG 0.020
4HT plan-1    CD1 0.020
4HT plan-1    NE1 0.020
4HT plan-1    CE2 0.020
4HT plan-1    CD2 0.020
4HT plan-1    CE3 0.020
4HT plan-1    OE3 0.020
4HT plan-1    CZ3 0.020
4HT plan-1    CH2 0.020
4HT plan-1    CZ2 0.020
4HT plan-1    HD1 0.020
4HT plan-1    HE1 0.020
4HT plan-1    HZ3 0.020
4HT plan-1    HH2 0.020
4HT plan-1    HZ2 0.020
4HT plan-2     CA 0.020
4HT plan-2      C 0.020
4HT plan-2      O 0.020
4HT plan-2    OXT 0.020
4HT plan-2    HXT 0.020
