# 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 15:32:20 2012
#
#   Inital geometry file: a 73 line input string
#   Ligand name: 6-hydroxy-L-tryptophan
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2cc(O)ccc12)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
TRX        TRX '6-hydroxy-L-tryptophan   ' L-peptide 28 16 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_TRX
#
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
TRX         N      N   NH2   .          3.0927   -1.0698    1.4037
TRX         CA     C   CH1   .          2.5527   -0.3967    0.2472
TRX         C      C   C     .          3.6113    0.3485   -0.5627
TRX         O      O   O     .          4.6795    0.8284   -0.1705
TRX         CB     C   CH2   .          1.4291    0.6032    0.5916
TRX         CG     C   CR5   .          0.1350   -0.0579    0.7950
TRX         CD1    C   CR15  .         -0.1797   -1.0332    1.7415
TRX         CD2    C   CR56  .         -1.0718    0.1940    0.0288
TRX         NE1    N   NR15  .         -1.5194   -1.4117    1.6154
TRX         CE2    C   CR56  .         -2.0913   -0.6773    0.5751
TRX         CE3    C   CR16  .         -1.3921    1.0399   -1.0322
TRX         CZ2    C   CR16  .         -3.3965   -0.6929    0.0635
TRX         CZ3    C   CR16  .         -2.6801    1.0309   -1.5442
TRX         CH2    C   CR6   .         -3.6629    0.1734   -0.9982
TRX         OH2    O   OH1   .         -4.9507    0.1468   -1.4907
TRX         OXT    O   OH1   .          3.3210    0.4913   -1.8837
TRX        H       H   HNH2  .          3.8138   -1.7108    1.1334
TRX        H2      H   HNH2  .          3.4684   -0.4125    2.0601
TRX        HA      H   HCH1  .          2.1230   -1.1871   -0.4415
TRX        HB2     H   HCH2  .          1.7103    1.1880    1.5093
TRX        HB3     H   HCH2  .          1.3479    1.3303   -0.2629
TRX        HD1     H   HCR5  .          0.4582   -1.4898    2.5025
TRX        HE1     H   HNR5  .         -1.9855   -2.0821    2.1646
TRX        HE3     H   HCR6  .         -0.6278    1.7071   -1.4572
TRX        HZ2     H   HCR6  .         -4.1795   -1.3460    0.4653
TRX        HZ3     H   HCR6  .         -2.9477    1.6919   -2.3804
TRX        HH2     H   HOH1  .         -5.2337    1.0620   -1.6294
TRX        HXT     H   HOH1  .          4.0397    0.9731   -2.3265
#
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
TRX   N       CA    single        1.443 0.020
TRX   N      H      single        1.002 0.020
TRX   N      H2     single        1.002 0.020
TRX   CA      C     single        1.527 0.020
TRX   CA      CB    single        1.543 0.020
TRX   CA     HA     single        1.133 0.020
TRX   C       O     double        1.235 0.020
TRX   C       OXT   single        1.360 0.020
TRX   CB      CG    single        1.467 0.020
TRX   CB     HB2    single        1.124 0.020
TRX   CB     HB3    single        1.125 0.020
TRX   CG      CD1   aromatic      1.395 0.020
TRX   CG      CD2   aromatic      1.451 0.020
TRX   CD1     NE1   aromatic      1.398 0.020
TRX   CD1    HD1    single        1.093 0.020
TRX   CD2     CE2   aromatic      1.448 0.020
TRX   CD2     CE3   aromatic      1.394 0.020
TRX   NE1     CE2   aromatic      1.396 0.020
TRX   NE1    HE1    single        0.984 0.020
TRX   CE2     CZ2   aromatic      1.402 0.020
TRX   CE3     CZ3   aromatic      1.386 0.020
TRX   CE3    HE3    single        1.100 0.020
TRX   CZ2     CH2   aromatic      1.396 0.020
TRX   CZ2    HZ2    single        1.096 0.020
TRX   CZ3     CH2   aromatic      1.414 0.020
TRX   CZ3    HZ3    single        1.099 0.020
TRX   CH2     OH2   single        1.379 0.020
TRX   OH2    HH2    single        0.968 0.020
TRX   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
TRX  H2       N      H            109.06 3.000
TRX  H2       N       CA          111.06 3.000
TRX  H        N       CA          110.58 3.000
TRX  HA       CA      CB          108.15 3.000
TRX  HA       CA      C           106.32 3.000
TRX   CB      CA      C           107.88 3.000
TRX  HA       CA      N           107.68 3.000
TRX   CB      CA      N           113.32 3.000
TRX   C       CA      N           113.16 3.000
TRX   OXT     C       O           116.89 3.000
TRX   OXT     C       CA          114.74 3.000
TRX   O       C       CA          128.37 3.000
TRX  HB3      CB     HB2          107.58 3.000
TRX  HB3      CB      CG          109.44 3.000
TRX  HB2      CB      CG          109.99 3.000
TRX  HB3      CB      CA          107.57 3.000
TRX  HB2      CB      CA          109.71 3.000
TRX   CG      CB      CA          112.41 3.000
TRX   CD2     CG      CD1         106.97 3.000
TRX   CD2     CG      CB          125.58 3.000
TRX   CD1     CG      CB          127.45 3.000
TRX  HD1      CD1     NE1         120.60 3.000
TRX  HD1      CD1     CG          129.25 3.000
TRX   NE1     CD1     CG          110.14 3.000
TRX   CE3     CD2     CE2         119.36 3.000
TRX   CE3     CD2     CG          134.27 3.000
TRX   CE2     CD2     CG          106.37 3.000
TRX  HE1      NE1     CE2         125.48 3.000
TRX  HE1      NE1     CD1         126.02 3.000
TRX   CE2     NE1     CD1         108.51 3.000
TRX   CZ2     CE2     NE1         130.36 3.000
TRX   CZ2     CE2     CD2         121.63 3.000
TRX   NE1     CE2     CD2         108.01 3.000
TRX  HE3      CE3     CZ3         120.46 3.000
TRX  HE3      CE3     CD2         120.16 3.000
TRX   CZ3     CE3     CD2         119.39 3.000
TRX  HZ2      CZ2     CH2         120.82 3.000
TRX  HZ2      CZ2     CE2         122.54 3.000
TRX   CH2     CZ2     CE2         116.64 3.000
TRX  HZ3      CZ3     CH2         119.30 3.000
TRX  HZ3      CZ3     CE3         120.23 3.000
TRX   CH2     CZ3     CE3         120.48 3.000
TRX   OH2     CH2     CZ3         121.53 3.000
TRX   OH2     CH2     CZ2         115.96 3.000
TRX   CZ3     CH2     CZ2         122.51 3.000
TRX  HH2      OH2     CH2         107.82 3.000
TRX  HXT      OXT     C           109.68 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
TRX CONST_01       CE2     NE1     CD1     CG           -0.00   0.0 0
TRX CONST_02       NE1     CE2     CD2     CG            0.00   0.0 0
TRX CONST_03       CZ2     CE2     CD2     CG         -180.00   0.0 0
TRX CONST_04       CZ3     CE3     CD2     CG          180.00   0.0 0
TRX CONST_05       CE2     CD2     CG      CD1          -0.00   0.0 0
TRX CONST_06       CE3     CD2     CG      CD1         180.00   0.0 0
TRX CONST_07       CD2     CE2     NE1     CD1           0.00   0.0 0
TRX CONST_08       CZ2     CE2     NE1     CD1        -180.00   0.0 0
TRX CONST_09       NE1     CD1     CG      CD2           0.00   0.0 0
TRX CONST_10       CH2     CZ2     CE2     CD2          -0.00   0.0 0
TRX CONST_11       CH2     CZ3     CE3     CD2           0.00   0.0 0
TRX CONST_12       CE3     CD2     CE2     NE1        -180.00   0.0 0
TRX CONST_13       CH2     CZ2     CE2     NE1         180.00   0.0 0
TRX CONST_14       CZ3     CE3     CD2     CE2          -0.00   0.0 0
TRX CONST_15       CZ3     CH2     CZ2     CE2           0.00   0.0 0
TRX CONST_16       CZ2     CE2     CD2     CE3           0.00   0.0 0
TRX CONST_17       CZ2     CH2     CZ3     CE3          -0.00   0.0 0
TRX CONST_18       NE1     CD1     CG      CB          180.00   0.0 0
TRX CONST_19       CE2     CD2     CG      CB         -180.00   0.0 0
TRX CONST_20       CE3     CD2     CG      CB            0.00   0.0 0
TRX CONST_21       OH2     CH2     CZ2     CE2         180.00   0.0 0
TRX CONST_22       OH2     CH2     CZ3     CE3        -180.00   0.0 0
TRX CONST_23      HE1      NE1     CD1     CG          180.00   0.0 0
TRX CONST_24      HE3      CE3     CD2     CG           -0.00   0.0 0
TRX CONST_25      HD1      CD1     CG      CD2         180.00   0.0 0
TRX CONST_26      HZ2      CZ2     CE2     CD2        -180.00   0.0 0
TRX CONST_27      HZ3      CZ3     CE3     CD2        -180.00   0.0 0
TRX CONST_28       HXT     OXT     C       CA          180.00   0.0 0
TRX Var_01         CD1     CG      CB      CA           59.80  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
TRX 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
TRX plan-1     CB 0.020
TRX plan-1     CG 0.020
TRX plan-1    CD1 0.020
TRX plan-1    CD2 0.020
TRX plan-1    NE1 0.020
TRX plan-1    CE2 0.020
TRX plan-1    CE3 0.020
TRX plan-1    CZ2 0.020
TRX plan-1    CZ3 0.020
TRX plan-1    CH2 0.020
TRX plan-1    OH2 0.020
TRX plan-1    HD1 0.020
TRX plan-1    HE1 0.020
TRX plan-1    HE3 0.020
TRX plan-1    HZ2 0.020
TRX plan-1    HZ3 0.020
TRX plan-2     CA 0.020
TRX plan-2      C 0.020
TRX plan-2      O 0.020
TRX plan-2    OXT 0.020
TRX plan-2    HXT 0.020
