# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:16:10 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: (E)-N-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylidene}glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CN=C(NC(c1ccccc1)c2ccccc2)Nc3ccc(cc3)C#N
#
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
 GAS  GAS  (E)-N-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylidene}glycine  ligand  49  29  .  2021-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GAS
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
 GAS  C1   C  CR16  0  -0.309  -2.4485   1.2057   1.4760
 GAS  C2   C  CR16  0  -0.234  -3.5052   1.9802   1.9334
 GAS  C3   C  CR16  0  -0.268  -3.4814   2.5084   3.2182
 GAS  C4   C  CR16  0  -0.237  -2.3903   2.2608   4.0393
 GAS  C5   C  CR16  0  -0.314  -1.3307   1.4913   3.5771
 GAS  C6   C  CR6   0   0.131  -1.3492   0.9541   2.2946
 GAS  C7   C  CH1   0  -0.198  -0.2009   0.0803   1.8336
 GAS  N7   N  NH1   0  -0.681   0.1486   0.4224   0.4713
 GAS  C1A  C  CR6   0   0.199  -0.5874  -1.3794   1.9762
 GAS  C2A  C  CR16  0  -0.310  -0.2702  -2.0549   3.1488
 GAS  C3A  C  CR16  0  -0.242  -0.6632  -3.3725   3.3391
 GAS  C4A  C  CR16  0  -0.274  -1.3801  -4.0341   2.3507
 GAS  C5A  C  CR16  0  -0.239  -1.7009  -3.3649   1.1767
 GAS  C6A  C  CR16  0  -0.320  -1.3090  -2.0459   0.9931
 GAS  C8   C  C     0   0.654   1.2910  -0.0860  -0.0798
 GAS  N8   N  N     0  -0.435   2.0275  -0.8830   0.5848
 GAS  C9   C  CH2   0  -0.467   3.1027  -1.5771  -0.0549
 GAS  C10  C  C     0   0.535   4.3808  -0.7679  -0.1131
 GAS  O1   O  O     0  -0.446   4.4198   0.4382  -0.1123
 GAS  O2   O  OH1   0  -0.586   5.4551  -1.5369  -0.2055
 GAS  N11  N  NH1   0  -0.787   1.5562   0.3354  -1.3807
 GAS  C1B  C  CR6   0   0.375   0.6802   0.7657  -2.3556
 GAS  C2B  C  CR16  0  -0.336   1.1908   1.5712  -3.3833
 GAS  C3B  C  CR16  0  -0.227   0.3857   1.9969  -4.4163
 GAS  C4B  C  CR6   0  -0.023  -0.9622   1.6337  -4.4472
 GAS  C7B  C  CSP   0   0.048  -1.8001   2.0749  -5.5087
 GAS  N7B  N  NS    0  -0.263  -2.4777   2.4319  -6.3712
 GAS  C5B  C  CR16  0  -0.233  -1.4772   0.8269  -3.4317
 GAS  C6B  C  CR16  0  -0.303  -0.6690   0.3922  -2.4016
 GAS  H1   H  HCR6  0   0.249  -2.4905   0.7977   0.4733
 GAS  H2   H  HCR6  0   0.258  -4.3491   2.1704   1.2829
 GAS  H3   H  HCR6  0   0.258  -4.3066   3.1112   3.5743
 GAS  H4   H  HCR6  0   0.258  -2.3582   2.6721   5.0402
 GAS  H5   H  HCR6  0   0.251  -0.4791   1.3108   4.2223
 GAS  H7   H  HCH1  0   0.265   0.6517   0.2602   2.4994
 GAS  HN7  H  HNH1  0   0.400  -0.0866   1.3632   0.1899
 GAS  H2A  H  HCR6  0   0.242   0.2939  -1.5468   3.9229
 GAS  H3A  H  HCR6  0   0.253  -0.4028  -3.8837   4.2571
 GAS  H4A  H  HCR6  0   0.253  -1.6856  -5.0625   2.4944
 GAS  H5A  H  HCR6  0   0.253  -2.2590  -3.8706   0.3991
 GAS  H6A  H  HCR6  0   0.261  -1.5660  -1.5399   0.0712
 GAS  H91  H  HCH2  0   0.266   2.8837  -1.8765  -1.0916
 GAS  H92  H  HCH2  0   0.281   3.3027  -2.5044   0.4862
 GAS  HO2  H  HOH1  0   0.484   6.2502  -0.9901  -0.2977
 GAS  HN1  H  HNH1  0   0.413   2.5313   0.5071  -1.5735
 GAS  H2B  H  HCR6  0   0.282   2.2321   1.8670  -3.3649
 GAS  H3B  H  HCR6  0   0.282   0.8017   2.6181  -5.1977
 GAS  H5B  H  HCR6  0   0.282  -2.5156   0.5252  -3.4534
 GAS  H6B  H  HCR6  0   0.298  -1.0912  -0.2517  -1.6458

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
 GAS  C1   C2   aromatic  1.388  0.020  1.388
 GAS  C1   C6   aromatic  1.393  0.020  1.393
 GAS  C1   H1   single    0.930  0.020  1.080
 GAS  C2   C3   aromatic  1.389  0.020  1.389
 GAS  C2   H2   single    0.930  0.020  1.080
 GAS  C3   C4   aromatic  1.388  0.020  1.388
 GAS  C3   H3   single    0.930  0.020  1.080
 GAS  C4   C5   aromatic  1.389  0.020  1.389
 GAS  C4   H4   single    0.930  0.020  1.080
 GAS  C5   C6   aromatic  1.391  0.020  1.391
 GAS  C5   H5   single    0.930  0.020  1.080
 GAS  C6   C7   single    1.515  0.020  1.515
 GAS  C7   N7   single    1.447  0.020  1.447
 GAS  C7   C1A  single    1.517  0.020  1.517
 GAS  C7   H7   single    0.970  0.020  1.090
 GAS  N7   C8   single    1.366  0.020  1.366
 GAS  N7   HN7  single    0.890  0.020  1.040
 GAS  C1A  C2A  aromatic  1.390  0.020  1.390
 GAS  C1A  C6A  aromatic  1.390  0.020  1.390
 GAS  C2A  C3A  aromatic  1.388  0.020  1.388
 GAS  C2A  H2A  single    0.930  0.020  1.080
 GAS  C3A  C4A  aromatic  1.389  0.020  1.389
 GAS  C3A  H3A  single    0.930  0.020  1.080
 GAS  C4A  C5A  aromatic  1.389  0.020  1.389
 GAS  C4A  H4A  single    0.930  0.020  1.080
 GAS  C5A  C6A  aromatic  1.388  0.020  1.388
 GAS  C5A  H5A  single    0.930  0.020  1.080
 GAS  C6A  H6A  single    0.930  0.020  1.080
 GAS  C8   N8   double    1.273  0.020  1.273
 GAS  C8   N11  single    1.393  0.020  1.393
 GAS  N8   C9   single    1.431  0.020  1.431
 GAS  C9   C10  single    1.514  0.020  1.514
 GAS  C9   H91  single    0.970  0.020  1.090
 GAS  C9   H92  single    0.970  0.020  1.090
 GAS  C10  O1   double    1.207  0.020  1.207
 GAS  C10  O2   single    1.324  0.020  1.324
 GAS  O2   HO2  single    0.850  0.020  0.980
 GAS  N11  C1B  single    1.380  0.020  1.380
 GAS  N11  HN1  single    0.860  0.020  1.020
 GAS  C1B  C2B  aromatic  1.402  0.020  1.402
 GAS  C1B  C6B  aromatic  1.401  0.020  1.401
 GAS  C2B  C3B  aromatic  1.377  0.020  1.377
 GAS  C2B  H2B  single    0.930  0.020  1.080
 GAS  C3B  C4B  aromatic  1.396  0.020  1.396
 GAS  C3B  H3B  single    0.930  0.020  1.080
 GAS  C4B  C7B  single    1.422  0.020  1.422
 GAS  C4B  C5B  aromatic  1.395  0.020  1.395
 GAS  C7B  N7B  triple    1.153  0.020  1.153
 GAS  C5B  C6B  aromatic  1.380  0.020  1.380
 GAS  C5B  H5B  single    0.930  0.020  1.080
 GAS  C6B  H6B  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
 GAS  H1   C1   C6   120.42  3.000
 GAS  H1   C1   C2   119.06  3.000
 GAS  C6   C1   C2   120.53  3.000
 GAS  H2   C2   C3   120.16  3.000
 GAS  H2   C2   C1   119.59  3.000
 GAS  C3   C2   C1   120.26  3.000
 GAS  H3   C3   C4   120.27  3.000
 GAS  H3   C3   C2   120.20  3.000
 GAS  C4   C3   C2   119.53  3.000
 GAS  H4   C4   C5   119.71  3.000
 GAS  H4   C4   C3   120.17  3.000
 GAS  C5   C4   C3   120.12  3.000
 GAS  H5   C5   C6   119.69  3.000
 GAS  H5   C5   C4   119.59  3.000
 GAS  C6   C5   C4   120.72  3.000
 GAS  C7   C6   C5   119.57  3.000
 GAS  C7   C6   C1   121.56  3.000
 GAS  C5   C6   C1   118.85  3.000
 GAS  H7   C7   C1A  107.39  3.000
 GAS  H7   C7   N7   110.18  3.000
 GAS  C1A  C7   N7   112.18  3.000
 GAS  H7   C7   C6   108.06  3.000
 GAS  C1A  C7   C6   109.47  3.000
 GAS  N7   C7   C6   109.46  3.000
 GAS  HN7  N7   C8   115.40  3.000
 GAS  HN7  N7   C7   115.23  3.000
 GAS  C8   N7   C7   119.57  3.000
 GAS  C6A  C1A  C2A  118.83  3.000
 GAS  C6A  C1A  C7   121.83  3.000
 GAS  C2A  C1A  C7   119.27  3.000
 GAS  H2A  C2A  C3A  119.62  3.000
 GAS  H2A  C2A  C1A  119.56  3.000
 GAS  C3A  C2A  C1A  120.82  3.000
 GAS  H3A  C3A  C4A  120.18  3.000
 GAS  H3A  C3A  C2A  119.76  3.000
 GAS  C4A  C3A  C2A  120.06  3.000
 GAS  H4A  C4A  C5A  120.32  3.000
 GAS  H4A  C4A  C3A  120.25  3.000
 GAS  C5A  C4A  C3A  119.42  3.000
 GAS  H5A  C5A  C6A  119.63  3.000
 GAS  H5A  C5A  C4A  120.08  3.000
 GAS  C6A  C5A  C4A  120.29  3.000
 GAS  H6A  C6A  C5A  119.32  3.000
 GAS  H6A  C6A  C1A  120.10  3.000
 GAS  C5A  C6A  C1A  120.58  3.000
 GAS  N11  C8   N8   124.54  3.000
 GAS  N11  C8   N7   115.04  3.000
 GAS  N8   C8   N7   120.42  3.000
 GAS  C9   N8   C8   120.35  3.000
 GAS  H92  C9   H91  105.79  3.000
 GAS  H92  C9   C10  108.56  3.000
 GAS  H91  C9   C10  106.08  3.000
 GAS  H92  C9   N8   109.15  3.000
 GAS  H91  C9   N8   113.79  3.000
 GAS  C10  C9   N8   113.10  3.000
 GAS  O2   C10  O1   123.65  3.000
 GAS  O2   C10  C9   112.16  3.000
 GAS  O1   C10  C9   124.16  3.000
 GAS  HO2  O2   C10  110.15  3.000
 GAS  HN1  N11  C1B  115.19  3.000
 GAS  HN1  N11  C8   114.46  3.000
 GAS  C1B  N11  C8   129.30  3.000
 GAS  C6B  C1B  C2B  118.68  3.000
 GAS  C6B  C1B  N11  123.49  3.000
 GAS  C2B  C1B  N11  117.77  3.000
 GAS  H2B  C2B  C3B  119.38  3.000
 GAS  H2B  C2B  C1B  119.65  3.000
 GAS  C3B  C2B  C1B  120.96  3.000
 GAS  H3B  C3B  C4B  120.31  3.000
 GAS  H3B  C3B  C2B  119.65  3.000
 GAS  C4B  C3B  C2B  120.04  3.000
 GAS  C5B  C4B  C7B  120.33  3.000
 GAS  C5B  C4B  C3B  119.38  3.000
 GAS  C7B  C4B  C3B  120.30  3.000
 GAS  N7B  C7B  C4B  180.00  3.000
 GAS  H5B  C5B  C6B  119.31  3.000
 GAS  H5B  C5B  C4B  120.07  3.000
 GAS  C6B  C5B  C4B  120.62  3.000
 GAS  H6B  C6B  C5B  118.80  3.000
 GAS  H6B  C6B  C1B  120.87  3.000
 GAS  C5B  C6B  C1B  120.32  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
 GAS  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 GAS  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 GAS  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 GAS  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 GAS  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 GAS  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 GAS  CONST_07  C4A  C3A  C2A  C1A    0.00   0.0  0
 GAS  CONST_08  C4A  C5A  C6A  C1A    0.00   0.0  0
 GAS  CONST_09  C5A  C6A  C1A  C2A    0.00   0.0  0
 GAS  CONST_10  C5A  C4A  C3A  C2A    0.00   0.0  0
 GAS  CONST_11  C6A  C1A  C2A  C3A    0.00   0.0  0
 GAS  CONST_12  C6A  C5A  C4A  C3A    0.00   0.0  0
 GAS  CONST_13  C4B  C3B  C2B  C1B    0.00   0.0  0
 GAS  CONST_14  C4B  C5B  C6B  C1B    0.00   0.0  0
 GAS  CONST_15  C5B  C6B  C1B  C2B    0.00   0.0  0
 GAS  CONST_16  C5B  C4B  C3B  C2B    0.00   0.0  0
 GAS  CONST_17  C6B  C1B  C2B  C3B    0.00   0.0  0
 GAS  CONST_18  C6B  C5B  C4B  C3B    0.00   0.0  0
 GAS  CONST_19  C7   C6   C1   C2   180.00   0.0  0
 GAS  CONST_20  C7   C6   C5   C4   180.00   0.0  0
 GAS  CONST_21  C3A  C2A  C1A  C7   180.00   0.0  0
 GAS  CONST_22  C5A  C6A  C1A  C7   180.00   0.0  0
 GAS  CONST_23  C3B  C2B  C1B  N11  180.00   0.0  0
 GAS  CONST_24  C5B  C6B  C1B  N11  180.00   0.0  0
 GAS  CONST_25  C7B  C4B  C3B  C2B  180.00   0.0  0
 GAS  CONST_26  C6B  C5B  C4B  C7B  180.00   0.0  0
 GAS  CONST_27  H3   C3   C2   C1   180.00   0.0  0
 GAS  CONST_28  H5   C5   C6   C1   180.00   0.0  0
 GAS  CONST_29  H4   C4   C3   C2   180.00   0.0  0
 GAS  CONST_30  H1   C1   C2   C3   180.00   0.0  0
 GAS  CONST_31  H2   C2   C3   C4   180.00   0.0  0
 GAS  CONST_32  H3A  C3A  C2A  C1A  180.00   0.0  0
 GAS  CONST_33  H5A  C5A  C6A  C1A  180.00   0.0  0
 GAS  CONST_34  H6A  C6A  C1A  C2A  180.00   0.0  0
 GAS  CONST_35  H4A  C4A  C3A  C2A  180.00   0.0  0
 GAS  CONST_36  H2A  C2A  C3A  C4A  180.00   0.0  0
 GAS  CONST_37  H3B  C3B  C2B  C1B  180.00   0.0  0
 GAS  CONST_38  H5B  C5B  C6B  C1B  180.00   0.0  0
 GAS  CONST_39  H6B  C6B  C1B  C2B  180.00   0.0  0
 GAS  CONST_40  H2B  C2B  C3B  C4B  180.00   0.0  0
 GAS  CONST_43  HN1  N11  C1B  C2B    0.00   0.0  0
 GAS  CONST_46  N8   C8   N7   C7     0.00   0.0  0
 GAS  CONST_47  N11  C8   N7   C7   180.00   0.0  0
 GAS  CONST_48  C9   N8   C8   N7   180.00   0.0  0
 GAS  CONST_49  N11  C8   N8   C9     0.00   0.0  0
 GAS  CONST_51  HO2  O2   C10  C9   180.00   0.0  0
 GAS  Var_01    C1A  C7   C6   C1   -79.49  30.0  2
 GAS  Var_02    C2A  C1A  C7   C6   -92.34  30.0  2
 GAS  Var_03    C8   N7   C7   C6   169.64  30.0  3
 GAS  Var_04    C10  C9   N8   C8    85.34  30.0  3
 GAS  Var_05    O1   C10  C9   N8   -26.50  30.0  3

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
 GAS  plan-1  C1   0.020
 GAS  plan-1  C2   0.020
 GAS  plan-1  C3   0.020
 GAS  plan-1  C4   0.020
 GAS  plan-1  C5   0.020
 GAS  plan-1  C6   0.020
 GAS  plan-1  C7   0.020
 GAS  plan-1  H1   0.020
 GAS  plan-1  H2   0.020
 GAS  plan-1  H3   0.020
 GAS  plan-1  H4   0.020
 GAS  plan-1  H5   0.020
 GAS  plan-2  C7   0.020
 GAS  plan-2  C1A  0.020
 GAS  plan-2  C2A  0.020
 GAS  plan-2  C3A  0.020
 GAS  plan-2  C4A  0.020
 GAS  plan-2  C5A  0.020
 GAS  plan-2  C6A  0.020
 GAS  plan-2  H2A  0.020
 GAS  plan-2  H3A  0.020
 GAS  plan-2  H4A  0.020
 GAS  plan-2  H5A  0.020
 GAS  plan-2  H6A  0.020
 GAS  plan-3  N11  0.020
 GAS  plan-3  C1B  0.020
 GAS  plan-3  C2B  0.020
 GAS  plan-3  C3B  0.020
 GAS  plan-3  C4B  0.020
 GAS  plan-3  C7B  0.020
 GAS  plan-3  N7B  0.020
 GAS  plan-3  C5B  0.020
 GAS  plan-3  C6B  0.020
 GAS  plan-3  H2B  0.020
 GAS  plan-3  H3B  0.020
 GAS  plan-3  H5B  0.020
 GAS  plan-3  H6B  0.020
 GAS  plan-4  C7   0.020
 GAS  plan-4  N7   0.020
 GAS  plan-4  C8   0.020
 GAS  plan-4  N8   0.020
 GAS  plan-4  C9   0.020
 GAS  plan-4  N11  0.020
 GAS  plan-4  C1B  0.020
 GAS  plan-4  HN7  0.020
 GAS  plan-4  HN1  0.020
 GAS  plan-5  C9   0.020
 GAS  plan-5  C10  0.020
 GAS  plan-5  O1   0.020
 GAS  plan-5  O2   0.020
 GAS  plan-5  HO2  0.020

