# 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 15:00:22 2012
#
#   Inital geometry file: a 128 line input string
#   Ligand name: N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-phenylalanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](Cc3ccccc3)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
9NF        9NF 'N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-phenylalanine' L-peptide 50 28 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_9NF
#
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
9NF         N      N   NC1   .          1.2918    0.1297   -0.0179
9NF         CA     C   CH1   .          1.9049    1.1866    0.7266
9NF         C      C   C     .          0.9144    2.3193    0.9966
9NF         CB     C   CH2   .          3.1136    1.8459    0.0258
9NF         CG     C   CR6   .          4.1750    0.8619   -0.3108
9NF         CD1    C   CR16  .          4.4237    0.5170   -1.6437
9NF         CD2    C   CR16  .          4.9367    0.2712    0.7061
9NF         CE1    C   CR16  .          5.4205   -0.4065   -1.9553
9NF         CE2    C   CR16  .          5.9319   -0.6513    0.3914
9NF         CZ     C   CR16  .          6.1754   -0.9915   -0.9396
9NF         O      O   O     .         -0.0932    2.6438    0.3662
9NF         OXT    O   OH1   .          1.2242    3.0524    2.1006
9NF         S1     S   S     .          0.7780   -1.2904    0.5969
9NF         O2     O   OS    .          0.8933   -2.2902   -0.3853
9NF         O3     O   OS    .          1.4609   -1.5535    1.8068
9NF         N1     N   NT    .         -5.5241    0.1683   -0.3262
9NF         C1     C   CR6   .         -0.8581   -0.9716    0.9205
9NF         C2     C   CR16  .         -1.2628   -1.0245    2.2463
9NF         C3     C   CR16  .         -2.5917   -0.7780    2.6265
9NF         C4     C   CR16  .         -3.5330   -0.4741    1.6754
9NF         C5     C   CR66  .         -3.1863   -0.4025    0.2983
9NF         C6     C   CR66  .         -1.8351   -0.6541   -0.0839
9NF         C7     C   CR16  .         -1.4996   -0.5797   -1.4692
9NF         C8     C   CR16  .         -2.4476   -0.2752   -2.4104
9NF         C9     C   CR16  .         -3.7821   -0.0261   -2.0425
9NF         C10    C   CR6   .         -4.1734   -0.0830   -0.7127
9NF         C11    C   CH3   .         -5.9392    1.5143    0.0161
9NF         C12    C   CH3   .         -6.4942   -0.9035   -0.2807
9NF        H       H   HNC1  .          1.3302    0.2790   -0.9998
9NF        HA      H   HCH1  .          2.2551    0.7826    1.7286
9NF        HB1C    H   HCH2  .          2.7663    2.3828   -0.8961
9NF        HB2C    H   HCH2  .          3.5288    2.6142    0.7333
9NF        HD1     H   HCR6  .          3.8315    0.9750   -2.4496
9NF        HD2     H   HCR6  .          4.7467    0.5378    1.7574
9NF        HE1     H   HCR6  .          5.6100   -0.6727   -3.0056
9NF        HE2     H   HCR6  .          6.5258   -1.1111    1.1950
9NF        HZ      H   HCR6  .          6.9616   -1.7200   -1.1868
9NF        H111    H   HCH3  .         -6.3538    2.0762   -0.8647
9NF        H112    H   HCH3  .         -6.7328    1.4498    0.8064
9NF        H113    H   HCH3  .         -5.0659    2.0881    0.4222
9NF        H121    H   HCH3  .         -6.0288   -1.8082    0.1901
9NF        H122    H   HCH3  .         -7.3564   -0.5674    0.3533
9NF        H123    H   HCH3  .         -6.8916   -1.1871   -1.2942
9NF        H2      H   HCR6  .         -0.5349   -1.2665    3.0448
9NF        H3      H   HCR6  .         -2.8661   -0.8316    3.6904
9NF        H4      H   HCR6  .         -4.5715   -0.2836    1.9936
9NF        H7      H   HCR6  .         -0.4687   -0.7663   -1.8071
9NF        H8      H   HCR6  .         -2.1740   -0.2213   -3.4765
9NF        H9      H   HCR6  .         -4.5048    0.2142   -2.8376
9NF        HXT     H   HOH1  .          0.5645    3.7554    2.2241
#
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
9NF   N       CA    single        1.431 0.020
9NF   N       S1    single        1.631 0.020
9NF   CA      C     single        1.529 0.020
9NF   OXT     C     single        1.361 0.020
9NF   O       C     double        1.232 0.020
9NF   CA      CB    single        1.545 0.020
9NF   CB      CG    single        1.486 0.020
9NF   CG      CD1   aromatic      1.399 0.020
9NF   CG      CD2   aromatic      1.401 0.020
9NF   CD1     CE1   aromatic      1.394 0.020
9NF   CD2     CE2   aromatic      1.393 0.020
9NF   CE1     CZ    aromatic      1.394 0.020
9NF   CE2     CZ    aromatic      1.395 0.020
9NF   S1      O2    double        1.406 0.020
9NF   S1      O3    double        1.414 0.020
9NF   S1      C1    single        1.698 0.020
9NF   N1      C10   single        1.427 0.020
9NF   N1      C11   single        1.450 0.020
9NF   N1      C12   single        1.446 0.020
9NF   C1      C2    aromatic      1.387 0.020
9NF   C1      C6    aromatic      1.437 0.020
9NF   C2      C3    aromatic      1.404 0.020
9NF   C3      C4    aromatic      1.372 0.020
9NF   C4      C5    aromatic      1.422 0.020
9NF   C5      C6    aromatic      1.427 0.020
9NF   C5      C10   aromatic      1.449 0.020
9NF   C6      C7    aromatic      1.427 0.020
9NF   C7      C8    aromatic      1.370 0.020
9NF   C8      C9    aromatic      1.407 0.020
9NF   C9      C10   aromatic      1.387 0.020
9NF   N      H      single        0.994 0.020
9NF   CA     HA     single        1.136 0.020
9NF   CB     HB1C   single        1.122 0.020
9NF   CB     HB2C   single        1.124 0.020
9NF   CD1    HD1    single        1.100 0.020
9NF   CD2    HD2    single        1.101 0.020
9NF   CE1    HE1    single        1.100 0.020
9NF   CE2    HE2    single        1.100 0.020
9NF   CZ     HZ     single        1.100 0.020
9NF   C11    H111   single        1.124 0.020
9NF   C11    H112   single        1.122 0.020
9NF   C11    H113   single        1.121 0.020
9NF   C12    H121   single        1.121 0.020
9NF   C12    H122   single        1.122 0.020
9NF   C12    H123   single        1.125 0.020
9NF   C2     H2     single        1.107 0.020
9NF   C3     H3     single        1.100 0.020
9NF   C4     H4     single        1.103 0.020
9NF   C7     H7     single        1.101 0.020
9NF   C8     H8     single        1.102 0.020
9NF   C9     H9     single        1.101 0.020
9NF   OXT    HXT    single        0.972 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
9NF  H        N       S1          121.03 3.000
9NF  H        N       CA          112.75 3.000
9NF   S1      N       CA          125.60 3.000
9NF  HA       CA      CB          108.11 3.000
9NF  HA       CA      C           107.91 3.000
9NF   CB      CA      C           105.71 3.000
9NF  HA       CA      N           109.17 3.000
9NF   CB      CA      N           114.48 3.000
9NF   C       CA      N           111.19 3.000
9NF   OXT     C       O           117.34 3.000
9NF   O       C       CA          129.40 3.000
9NF   OXT     C       CA          113.26 3.000
9NF  HB2C     CB     HB1C         107.72 3.000
9NF  HB2C     CB      CG          109.35 3.000
9NF  HB1C     CB      CG          110.60 3.000
9NF  HB2C     CB      CA          107.17 3.000
9NF  HB1C     CB      CA          109.56 3.000
9NF   CG      CB      CA          112.27 3.000
9NF   CD2     CG      CD1         119.40 3.000
9NF   CD2     CG      CB          120.20 3.000
9NF   CD1     CG      CB          120.40 3.000
9NF  HD1      CD1     CE1         119.81 3.000
9NF  HD1      CD1     CG          119.97 3.000
9NF   CE1     CD1     CG          120.22 3.000
9NF  HD2      CD2     CE2         119.95 3.000
9NF  HD2      CD2     CG          119.81 3.000
9NF   CE2     CD2     CG          120.23 3.000
9NF  HE1      CE1     CZ          120.05 3.000
9NF  HE1      CE1     CD1         119.80 3.000
9NF   CZ      CE1     CD1         120.15 3.000
9NF  HE2      CE2     CZ          120.06 3.000
9NF  HE2      CE2     CD2         119.83 3.000
9NF   CZ      CE2     CD2         120.11 3.000
9NF  HZ       CZ      CE2         120.04 3.000
9NF  HZ       CZ      CE1         120.08 3.000
9NF   CE2     CZ      CE1         119.88 3.000
9NF  HXT      OXT     C           109.76 3.000
9NF   C1      S1      O3          109.71 3.000
9NF   C1      S1      O2          110.22 3.000
9NF   O3      S1      O2          115.20 3.000
9NF   C1      S1      N           102.24 3.000
9NF   O3      S1      N           109.42 3.000
9NF   O2      S1      N           109.27 3.000
9NF   C12     N1      C11         119.25 3.000
9NF   C12     N1      C10         120.85 3.000
9NF   C11     N1      C10         119.90 3.000
9NF   C6      C1      C2          118.56 3.000
9NF   C6      C1      S1          124.30 3.000
9NF   C2      C1      S1          117.13 3.000
9NF  H2       C2      C3          117.73 3.000
9NF  H2       C2      C1          120.38 3.000
9NF   C3      C2      C1          121.89 3.000
9NF  H3       C3      C4          120.67 3.000
9NF  H3       C3      C2          119.30 3.000
9NF   C4      C3      C2          120.03 3.000
9NF  H4       C4      C5          120.03 3.000
9NF  H4       C4      C3          118.96 3.000
9NF   C5      C4      C3          121.01 3.000
9NF   C10     C5      C6          119.83 3.000
9NF   C10     C5      C4          121.39 3.000
9NF   C6      C5      C4          118.79 3.000
9NF   C7      C6      C5          118.26 3.000
9NF   C7      C6      C1          122.02 3.000
9NF   C5      C6      C1          119.72 3.000
9NF  H7       C7      C8          118.35 3.000
9NF  H7       C7      C6          120.61 3.000
9NF   C8      C7      C6          121.04 3.000
9NF  H8       C8      C9          118.68 3.000
9NF  H8       C8      C7          120.24 3.000
9NF   C9      C8      C7          121.08 3.000
9NF  H9       C9      C10         121.07 3.000
9NF  H9       C9      C8          118.20 3.000
9NF   C10     C9      C8          120.73 3.000
9NF   C9      C10     C5          119.06 3.000
9NF   C9      C10     N1          121.28 3.000
9NF   C5      C10     N1          119.65 3.000
9NF  H113     C11    H112         108.98 3.000
9NF  H113     C11    H111         108.38 3.000
9NF  H112     C11    H111         108.66 3.000
9NF  H113     C11     N1          109.74 3.000
9NF  H112     C11     N1          108.39 3.000
9NF  H111     C11     N1          112.63 3.000
9NF  H123     C12    H122         108.25 3.000
9NF  H123     C12    H121         108.76 3.000
9NF  H122     C12    H121         108.88 3.000
9NF  H123     C12     N1          113.29 3.000
9NF  H122     C12     N1          108.13 3.000
9NF  H121     C12     N1          109.44 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
9NF CONST_01       CZ      CE1     CD1     CG           -0.01   0.0 0
9NF CONST_02       CZ      CE2     CD2     CG            0.01   0.0 0
9NF CONST_03       CE2     CD2     CG      CD1          -0.02   0.0 0
9NF CONST_04       CE2     CZ      CE1     CD1           0.00   0.0 0
9NF CONST_05       CE1     CD1     CG      CD2           0.02   0.0 0
9NF CONST_06       CE1     CZ      CE2     CD2          -0.00   0.0 0
9NF CONST_07       C4      C3      C2      C1           -0.01   0.0 0
9NF CONST_08       C4      C5      C6      C1           -0.04   0.0 0
9NF CONST_09       C10     C5      C6      C1         -179.96   0.0 0
9NF CONST_10       C8      C7      C6      C1          179.99   0.0 0
9NF CONST_11       C5      C6      C1      C2           -0.00   0.0 0
9NF CONST_12       C7      C6      C1      C2          179.99   0.0 0
9NF CONST_13       C5      C4      C3      C2           -0.03   0.0 0
9NF CONST_14       C6      C1      C2      C3            0.03   0.0 0
9NF CONST_15       C6      C5      C4      C3            0.05   0.0 0
9NF CONST_16       C10     C5      C4      C3          179.97   0.0 0
9NF CONST_17       C7      C6      C5      C4          179.97   0.0 0
9NF CONST_18       C9      C10     C5      C4         -179.99   0.0 0
9NF CONST_19       C8      C7      C6      C5           -0.02   0.0 0
9NF CONST_20       C8      C9      C10     C5            0.06   0.0 0
9NF CONST_21       C9      C10     C5      C6           -0.07   0.0 0
9NF CONST_22       C9      C8      C7      C6           -0.00   0.0 0
9NF CONST_23       C10     C5      C6      C7            0.05   0.0 0
9NF CONST_24       C10     C9      C8      C7           -0.02   0.0 0
9NF CONST_25       CE1     CD1     CG      CB          180.00   0.0 0
9NF CONST_26       CE2     CD2     CG      CB         -180.00   0.0 0
9NF CONST_27       C3      C2      C1      S1         -180.00   0.0 0
9NF CONST_28       C5      C6      C1      S1         -179.97   0.0 0
9NF CONST_29       C7      C6      C1      S1            0.02   0.0 0
9NF CONST_30       C4      C5      C10     N1            0.09   0.0 0
9NF CONST_31       C6      C5      C10     N1         -179.99   0.0 0
9NF CONST_32       C8      C9      C10     N1          179.97   0.0 0
9NF CONST_33      HE1      CE1     CD1     CG          179.99   0.0 0
9NF CONST_34      HE2      CE2     CD2     CG         -179.99   0.0 0
9NF CONST_35      HD2      CD2     CG      CD1         180.00   0.0 0
9NF CONST_36      HZ       CZ      CE1     CD1        -180.00   0.0 0
9NF CONST_37      HD1      CD1     CG      CD2        -180.00   0.0 0
9NF CONST_38      H3       C3      C2      C1          179.99   0.0 0
9NF CONST_39      H7       C7      C6      C1           -0.01   0.0 0
9NF CONST_40      H4       C4      C3      C2         -179.99   0.0 0
9NF CONST_41      H2       C2      C3      C4         -179.98   0.0 0
9NF CONST_42      H9       C9      C10     C5         -179.96   0.0 0
9NF CONST_43      H8       C8      C7      C6          180.00   0.0 0
9NF CONST_44       C11     N1      C10     C5           89.13   0.0 0
9NF CONST_45       C12     N1      C10     C5          -91.38   0.0 0
9NF CONST_46       C11     N1      C10     C9          -90.79   0.0 0
9NF CONST_47       C12     N1      C10     C9           88.71   0.0 0
9NF CONST_48       HXT     OXT     C       CA          180.00   0.0 0
9NF Var_01         C2      C1      S1      N          -116.56  30.0 2
9NF Var_02         CD1     CG      CB      CA          110.10  30.0 2
9NF Var_03         C11     N1      C10     C5           89.13  30.0 2
9NF Var_04         C1      S1      N       CA           93.73  30.0 3
9NF Var_05        H111     C11     N1      C10          92.37  30.0 3
9NF Var_06        H121     C12     N1      C10          43.02  30.0 3
#
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
9NF 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
9NF plan-1     CB 0.020
9NF plan-1     CG 0.020
9NF plan-1    CD1 0.020
9NF plan-1    CD2 0.020
9NF plan-1    CE1 0.020
9NF plan-1    CE2 0.020
9NF plan-1     CZ 0.020
9NF plan-1    HD1 0.020
9NF plan-1    HD2 0.020
9NF plan-1    HE1 0.020
9NF plan-1    HE2 0.020
9NF plan-1     HZ 0.020
9NF plan-2     S1 0.020
9NF plan-2     N1 0.020
9NF plan-2     C1 0.020
9NF plan-2     C2 0.020
9NF plan-2     C3 0.020
9NF plan-2     C4 0.020
9NF plan-2     C5 0.020
9NF plan-2     C6 0.020
9NF plan-2     C7 0.020
9NF plan-2     C8 0.020
9NF plan-2     C9 0.020
9NF plan-2    C10 0.020
9NF plan-2     H2 0.020
9NF plan-2     H3 0.020
9NF plan-2     H4 0.020
9NF plan-2     H7 0.020
9NF plan-2     H8 0.020
9NF plan-2     H9 0.020
9NF plan-3     N1 0.020
9NF plan-3    C10 0.020
9NF plan-3    C11 0.020
9NF plan-3    C12 0.020
9NF plan-4     CA 0.020
9NF plan-4      C 0.020
9NF plan-4      O 0.020
9NF plan-4    OXT 0.020
9NF plan-4    HXT 0.020
