# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 03:29:51 2022
#   Inital geometry file: a 105 line input string
#   Ligand name: (2S)-2-amino-3-[7-hydroxy-6-(2-phenylhydrazino)-1H-indol-3-yl]propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2c(O)c(NNc3ccccc3)ccc12)C=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
 TRW  TRW  (2S)-2-amino-3-[7-hydroxy-6-(2-phenylhydrazino)-1H-indol-3-yl]propanal  L-peptide  41  23  .  2019-03-22  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TRW
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 TRW  N    N  NH2   0  -0.790   -8.6464  17.2609  23.8773
 TRW  CA   C  CH1   0  -0.177   -9.2843  18.1820  24.7849
 TRW  CB   C  CH2   0  -0.578  -10.8173  18.1287  24.6649
 TRW  CG   C  CR5   0   0.029  -11.4123  16.7930  24.9722
 TRW  CD2  C  CR56  0   0.017  -11.6557  15.7177  24.0583
 TRW  CE2  C  CR56  0   0.315  -12.2196  14.6679  24.8033
 TRW  CE3  C  CR16  0  -0.393  -11.4701  15.5461  22.6775
 TRW  CD1  C  CR15  0  -0.079  -11.8368  16.3530  26.1971
 TRW  NE1  N  NR15  0  -0.681  -12.3141  15.0780  26.1009
 TRW  CZ2  C  CR6   0   0.239  -12.6172  13.4572  24.2263
 TRW  CZ3  C  CR16  0  -0.307  -11.8362  14.3492  22.1104
 TRW  CH2  C  CR6   0   0.148  -12.4041  13.2966  22.8624
 TRW  N6   N  NH1   0  -0.543  -12.7575  12.1004  22.1840
 TRW  O7   O  OH1   0  -0.620  -13.1607  12.5369  25.0522
 TRW  C    C  C1    0   0.174   -8.9057  17.9068  26.2118
 TRW  O    O  O     0  -0.370   -8.0949  17.0937  26.5751
 TRW  N1   N  NH1   0  -0.572  -13.9623  12.1306  21.4931
 TRW  C1   C  CR6   0   0.345  -13.9386  12.3590  20.1278
 TRW  C2   C  CR16  0  -0.315  -12.8066  12.0996  19.3491
 TRW  C3   C  CR16  0  -0.251  -12.8480  12.2848  17.9749
 TRW  C4   C  CR16  0  -0.286  -14.0037  12.7250  17.3427
 TRW  C5   C  CR16  0  -0.246  -15.1286  12.9848  18.1164
 TRW  C6   C  CR16  0  -0.343  -15.1010  12.8092  19.4905
 TRW  H    H  HNH2  0   0.353   -8.8829  17.5110  22.9260
 TRW  H2   H  HNH2  0   0.349   -7.6397  17.3358  23.9486
 TRW  HA   H  HCH1  0   0.248   -9.0022  19.2401  24.6288
 TRW  HB2  H  HCH2  0   0.262  -11.0856  18.4415  23.6523
 TRW  HB3  H  HCH2  0   0.259  -11.2371  18.8880  25.3298
 TRW  HE3  H  HCR6  0   0.235  -11.0358  16.3304  22.0711
 TRW  HD1  H  HCR5  0   0.280  -11.8414  16.8676  27.1459
 TRW  HE1  H  HNR5  0   0.407  -12.6955  14.5449  26.8640
 TRW  HZ3  H  HCR6  0   0.251  -11.6807  14.1832  21.0520
 TRW  HN6  H  HNH1  0   0.370  -12.6920  11.2590  22.7385
 TRW  HO7  H  HOH1  0   0.468  -13.5939  11.8330  24.5569
 TRW  HC   H  H     0   0.185   -9.4305  18.5542  26.9398
 TRW  HN1  H  HNH1  0   0.372  -14.7299  12.5691  21.9867
 TRW  HC2  H  HCR6  0   0.253  -11.8970  11.7561  19.8219
 TRW  HC3  H  HCR6  0   0.247  -11.9585  12.0786  17.3923
 TRW  HC4  H  HCR6  0   0.243  -14.0268  12.8667  16.2704
 TRW  HC5  H  HCR6  0   0.248  -16.0397  13.3362  17.6484
 TRW  HC6  H  HCR6  0   0.253  -15.9862  13.0239  20.0788

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
_chem_comp_bond.value_dist_neutron
 TRW  N    CA   single    1.458  0.019  1.458
 TRW  N    H    single    0.860  0.020  0.860
 TRW  N    H2   single    0.890  0.020  1.040
 TRW  CA   CB   single    1.530  0.020  1.530
 TRW  CA   C    single    1.525  0.021  1.525
 TRW  CA   HA   single    0.970  0.020  0.970
 TRW  CB   CG   single    1.494  0.020  1.494
 TRW  CB   HB2  single    0.970  0.020  1.090
 TRW  CB   HB3  single    0.970  0.020  1.090
 TRW  CG   CD2  aromatic  1.432  0.020  1.432
 TRW  CG   CD1  aromatic  1.369  0.020  1.369
 TRW  CD2  CE2  aromatic  1.405  0.020  1.405
 TRW  CD2  CE3  aromatic  1.404  0.020  1.404
 TRW  CE2  NE1  aromatic  1.364  0.020  1.364
 TRW  CE2  CZ2  aromatic  1.399  0.020  1.399
 TRW  CE3  CZ3  aromatic  1.374  0.020  1.374
 TRW  CE3  HE3  single    0.930  0.020  1.080
 TRW  CD1  NE1  aromatic  1.365  0.020  1.365
 TRW  CD1  HD1  single    0.930  0.020  1.080
 TRW  NE1  HE1  single    0.860  0.020  1.020
 TRW  CZ2  CH2  aromatic  1.390  0.020  1.390
 TRW  CZ2  O7   single    1.351  0.020  1.351
 TRW  CZ3  CH2  aromatic  1.413  0.020  1.413
 TRW  CZ3  HZ3  single    0.930  0.020  1.080
 TRW  CH2  N6   single    1.420  0.020  1.420
 TRW  N6   N1   single    1.389  0.020  1.389
 TRW  N6   HN6  single    0.890  0.020  1.040
 TRW  O7   HO7  single    0.850  0.020  0.980
 TRW  C    O    double    1.231  0.020  1.231
 TRW  C    HC   single    0.930  0.020  1.080
 TRW  N1   C1   single    1.384  0.020  1.384
 TRW  N1   HN1  single    0.890  0.020  1.040
 TRW  C1   C2   aromatic  1.398  0.020  1.398
 TRW  C1   C6   aromatic  1.400  0.020  1.400
 TRW  C2   C3   aromatic  1.387  0.020  1.387
 TRW  C2   HC2  single    0.930  0.020  1.080
 TRW  C3   C4   aromatic  1.389  0.020  1.389
 TRW  C3   HC3  single    0.930  0.020  1.080
 TRW  C4   C5   aromatic  1.390  0.020  1.390
 TRW  C4   HC4  single    0.930  0.020  1.080
 TRW  C5   C6   aromatic  1.385  0.020  1.385
 TRW  C5   HC5  single    0.930  0.020  1.080
 TRW  C6   HC6  single    0.930  0.020  1.080

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
 TRW  H2   N    H    106.29  3.000
 TRW  H2   N    CA   110.39  3.000
 TRW  H    N    CA   114.00  3.000
 TRW  HA   CA   C    109.00  3.000
 TRW  HA   CA   CB   109.00  3.000
 TRW  C    CA   CB   110.10  1.900
 TRW  HA   CA   N    110.00  3.000
 TRW  C    CA   N    111.00  2.800
 TRW  CB   CA   N    110.50  1.700
 TRW  HB3  CB   HB2  105.69  3.000
 TRW  HB3  CB   CG   110.06  3.000
 TRW  HB2  CB   CG   110.40  3.000
 TRW  HB3  CB   CA   108.13  3.000
 TRW  HB2  CB   CA   107.87  3.000
 TRW  CG   CB   CA   114.31  3.000
 TRW  CD1  CG   CD2  106.08  3.000
 TRW  CD1  CG   CB   126.50  3.000
 TRW  CD2  CG   CB   127.42  3.000
 TRW  CE3  CD2  CE2  118.90  3.000
 TRW  CE3  CD2  CG   134.19  3.000
 TRW  CE2  CD2  CG   106.90  3.000
 TRW  CZ2  CE2  NE1  129.26  3.000
 TRW  CZ2  CE2  CD2  122.81  3.000
 TRW  NE1  CE2  CD2  107.91  3.000
 TRW  HE3  CE3  CZ3  120.46  3.000
 TRW  HE3  CE3  CD2  121.03  3.000
 TRW  CZ3  CE3  CD2  118.50  3.000
 TRW  HD1  CD1  NE1  120.39  3.000
 TRW  HD1  CD1  CG   129.39  3.000
 TRW  NE1  CD1  CG   110.22  3.000
 TRW  HE1  NE1  CD1  125.04  3.000
 TRW  HE1  NE1  CE2  126.05  3.000
 TRW  CD1  NE1  CE2  108.89  3.000
 TRW  O7   CZ2  CH2  125.66  3.000
 TRW  O7   CZ2  CE2  116.86  3.000
 TRW  CH2  CZ2  CE2  117.47  3.000
 TRW  HZ3  CZ3  CH2  117.64  3.000
 TRW  HZ3  CZ3  CE3  119.92  3.000
 TRW  CH2  CZ3  CE3  122.44  3.000
 TRW  N6   CH2  CZ3  118.25  3.000
 TRW  N6   CH2  CZ2  121.88  3.000
 TRW  CZ3  CH2  CZ2  119.86  3.000
 TRW  HN6  N6   N1   110.33  3.000
 TRW  HN6  N6   CH2  115.05  3.000
 TRW  N1   N6   CH2  115.80  3.000
 TRW  HO7  O7   CZ2  111.36  3.000
 TRW  HC   C    O    121.05  3.000
 TRW  HC   C    CA   113.48  3.000
 TRW  O    C    CA   120.80  1.700
 TRW  HN1  N1   C1   114.99  3.000
 TRW  HN1  N1   N6   115.11  3.000
 TRW  C1   N1   N6   118.63  3.000
 TRW  C6   C1   C2   118.58  3.000
 TRW  C6   C1   N1   119.19  3.000
 TRW  C2   C1   N1   122.18  3.000
 TRW  HC2  C2   C3   120.05  3.000
 TRW  HC2  C2   C1   119.77  3.000
 TRW  C3   C2   C1   120.18  3.000
 TRW  HC3  C3   C4   119.92  3.000
 TRW  HC3  C3   C2   118.88  3.000
 TRW  C4   C3   C2   121.20  3.000
 TRW  HC4  C4   C5   120.67  3.000
 TRW  HC4  C4   C3   120.69  3.000
 TRW  C5   C4   C3   118.64  3.000
 TRW  HC5  C5   C6   119.11  3.000
 TRW  HC5  C5   C4   120.07  3.000
 TRW  C6   C5   C4   120.82  3.000
 TRW  HC6  C6   C5   119.79  3.000
 TRW  HC6  C6   C1   119.64  3.000
 TRW  C5   C6   C1   120.58  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
 TRW  CONST_01  NE1  CE2  CD2  CG     0.00   0.0  0
 TRW  CONST_02  CZ2  CE2  CD2  CG   180.00   0.0  0
 TRW  CONST_03  CZ3  CE3  CD2  CG   180.00   0.0  0
 TRW  CONST_04  CE2  NE1  CD1  CG     0.00   0.0  0
 TRW  CONST_05  NE1  CD1  CG   CD2    0.00   0.0  0
 TRW  CONST_06  CD1  NE1  CE2  CD2    0.00   0.0  0
 TRW  CONST_07  CH2  CZ2  CE2  CD2    0.00   0.0  0
 TRW  CONST_08  CH2  CZ3  CE3  CD2    0.00   0.0  0
 TRW  CONST_09  CD1  CG   CD2  CE2    0.00   0.0  0
 TRW  CONST_10  CZ3  CE3  CD2  CE2    0.00   0.0  0
 TRW  CONST_11  CZ3  CH2  CZ2  CE2    0.00   0.0  0
 TRW  CONST_12  CD1  CG   CD2  CE3  180.00   0.0  0
 TRW  CONST_13  NE1  CE2  CD2  CE3  180.00   0.0  0
 TRW  CONST_14  CZ2  CE2  CD2  CE3    0.00   0.0  0
 TRW  CONST_15  CZ2  CH2  CZ3  CE3    0.00   0.0  0
 TRW  CONST_16  CZ2  CE2  NE1  CD1  180.00   0.0  0
 TRW  CONST_17  CH2  CZ2  CE2  NE1  180.00   0.0  0
 TRW  CONST_18  C4   C3   C2   C1     0.00   0.0  0
 TRW  CONST_19  C4   C5   C6   C1     0.00   0.0  0
 TRW  CONST_20  C5   C6   C1   C2     0.00   0.0  0
 TRW  CONST_21  C5   C4   C3   C2     0.00   0.0  0
 TRW  CONST_22  C6   C1   C2   C3     0.00   0.0  0
 TRW  CONST_23  C6   C5   C4   C3     0.00   0.0  0
 TRW  CONST_24  CE2  CD2  CG   CB   180.00   0.0  0
 TRW  CONST_25  CE3  CD2  CG   CB     0.00   0.0  0
 TRW  CONST_26  NE1  CD1  CG   CB   180.00   0.0  0
 TRW  CONST_27  O7   CZ2  CE2  CD2  180.00   0.0  0
 TRW  CONST_28  N6   CH2  CZ2  CE2  180.00   0.0  0
 TRW  CONST_29  N6   CH2  CZ3  CE3  180.00   0.0  0
 TRW  CONST_30  O7   CZ2  CE2  NE1    0.00   0.0  0
 TRW  CONST_31  O7   CZ2  CH2  CZ3  180.00   0.0  0
 TRW  CONST_32  C3   C2   C1   N1   180.00   0.0  0
 TRW  CONST_33  C5   C6   C1   N1   180.00   0.0  0
 TRW  CONST_34  HE3  CE3  CD2  CG     0.00   0.0  0
 TRW  CONST_35  HE1  NE1  CD1  CG   180.00   0.0  0
 TRW  CONST_36  HD1  CD1  CG   CD2  180.00   0.0  0
 TRW  CONST_37  HZ3  CZ3  CE3  CD2  180.00   0.0  0
 TRW  CONST_38  HC3  C3   C2   C1   180.00   0.0  0
 TRW  CONST_39  HC5  C5   C6   C1   180.00   0.0  0
 TRW  CONST_40  HC6  C6   C1   C2   180.00   0.0  0
 TRW  CONST_41  HC4  C4   C3   C2   180.00   0.0  0
 TRW  CONST_42  HC2  C2   C3   C4   180.00   0.0  0
 TRW  Var_01    CD2  CG   CB   CA   -89.60  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
 TRW  chir_01  CA  N  CB  C  negativ

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
 TRW  plan-1  N1   0.020
 TRW  plan-1  C1   0.020
 TRW  plan-1  C2   0.020
 TRW  plan-1  C3   0.020
 TRW  plan-1  C4   0.020
 TRW  plan-1  C5   0.020
 TRW  plan-1  C6   0.020
 TRW  plan-1  HC2  0.020
 TRW  plan-1  HC3  0.020
 TRW  plan-1  HC4  0.020
 TRW  plan-1  HC5  0.020
 TRW  plan-1  HC6  0.020
 TRW  plan-2  CB   0.020
 TRW  plan-2  CG   0.020
 TRW  plan-2  CD2  0.020
 TRW  plan-2  CE2  0.020
 TRW  plan-2  CE3  0.020
 TRW  plan-2  CD1  0.020
 TRW  plan-2  NE1  0.020
 TRW  plan-2  CZ2  0.020
 TRW  plan-2  CZ3  0.020
 TRW  plan-2  CH2  0.020
 TRW  plan-2  N6   0.020
 TRW  plan-2  O7   0.020
 TRW  plan-2  HE3  0.020
 TRW  plan-2  HD1  0.020
 TRW  plan-2  HE1  0.020
 TRW  plan-2  HZ3  0.020
 TRW  plan-3  N6   0.020
 TRW  plan-3  N1   0.020
 TRW  plan-3  C1   0.020
 TRW  plan-3  HN1  0.020
 TRW  plan-4  CH2  0.020
 TRW  plan-4  N6   0.020
 TRW  plan-4  N1   0.020
 TRW  plan-4  HN6  0.020
 TRW  plan-5  CA   0.020
 TRW  plan-5  C    0.020
 TRW  plan-5  O    0.020
 TRW  plan-5  HC   0.020

