# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 03:02:41 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  48  29  .  2021-08-10  2021-08-10  
;
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  -0.308  -2.4227   1.2372   1.5505
 GAS  C2   C  CR16   0  -0.235  -3.4433   2.0389   2.0421
 GAS  C3   C  CR16   0  -0.269  -3.3771   2.5425   3.3352
 GAS  C4   C  CR16   0  -0.238  -2.2805   2.2417   4.1311
 GAS  C5   C  CR16   0  -0.314  -1.2572   1.4448   3.6343
 GAS  C6   C  CR6    0   0.129  -1.3174   0.9331   2.3425
 GAS  C7   C  CH1    0  -0.195  -0.2078   0.0314   1.8409
 GAS  N7   N  NH1    0  -0.683   0.1225   0.3859   0.4791
 GAS  C1A  C  CR6    0   0.198  -0.6468  -1.4154   1.9641
 GAS  C2A  C  CR16   0  -0.311  -0.3572  -2.1189   3.1277
 GAS  C3A  C  CR16   0  -0.243  -0.8051  -3.4212   3.3017
 GAS  C4A  C  CR16   0  -0.275  -1.5502  -4.0396   2.3062
 GAS  C5A  C  CR16   0  -0.241  -1.8424  -3.3429   1.1406
 GAS  C6A  C  CR16   0  -0.317  -1.3949  -2.0395   0.9730
 GAS  C8   C  C      0   0.622   1.2492  -0.1497  -0.0986
 GAS  N8   N  N      0  -0.444   1.9789  -0.9721   0.5401
 GAS  C9   C  CH2    0  -0.462   3.0259  -1.6979  -0.1399
 GAS  C10  C  C      0   0.429   4.3171  -0.8996  -0.4382
 GAS  O1   O  O      0  -0.606   4.1721   0.1979  -1.0419
 GAS  O2   O  OC    -1  -0.585   5.3979  -1.4025  -0.1057
 GAS  N11  N  NH1    0  -0.808   1.5344   0.2894  -1.3852
 GAS  C1B  C  C      0   0.388   0.7001   0.7276  -2.3749
 GAS  C2B  C  C1     0  -0.348   1.2806   1.4101  -3.4604
 GAS  C3B  C  C1     0  -0.227   0.5178   1.8486  -4.5174
 GAS  C4B  C  C      0  -0.033  -0.8624   1.6244  -4.5296
 GAS  C7B  C  CSP    0   0.042  -1.6557   2.0776  -5.6176
 GAS  N7B  N  NS     0  -0.271  -2.2985   2.4430  -6.5039
 GAS  C5B  C  C1     0  -0.232  -1.4491   0.9413  -3.4621
 GAS  C6B  C  C1     0  -0.327  -0.6859   0.4967  -2.4037
 GAS  H1   H  HCR6   0   0.251  -2.4975   0.8484   0.5420
 GAS  H2   H  HCR6   0   0.257  -4.2924   2.2702   1.4119
 GAS  H3   H  HCR6   0   0.257  -4.1742   3.1665   3.7181
 GAS  H4   H  HCR6   0   0.257  -2.2153   2.6324   5.1384
 GAS  H5   H  HCR6   0   0.250  -0.4008   1.2215   4.2595
 GAS  H7   H  HCH1   0   0.258   0.6614   0.1648   2.4970
 GAS  HN7  H  HNH1   0   0.392  -0.0572   1.3506   0.2397
 GAS  H2A  H  HCR6   0   0.240   0.2281  -1.6439   3.9071
 GAS  H3A  H  HCR6   0   0.252  -0.5660  -3.9547   4.2130
 GAS  H4A  H  HCR6   0   0.252  -1.8986  -5.0559   2.4375
 GAS  H5A  H  HCR6   0   0.251  -2.4208  -3.8157   0.3570
 GAS  H6A  H  HCR6   0   0.258  -1.6274  -1.5107   0.0573
 GAS  H91  H  HCH2   0   0.216   2.6763  -2.0949  -1.1063
 GAS  H92  H  HCH2   0   0.219   3.2859  -2.5636   0.4713
 GAS  HN1  H  HNH1   0   0.431   2.5629   0.3537  -1.5190
 GAS  H2B  H  H      0   0.272   2.3474   1.5954  -3.4628
 GAS  H3B  H  H      0   0.277   0.9904   2.3722  -5.3375
 GAS  H5B  H  H      0   0.276  -2.5135   0.7477  -3.4641
 GAS  H6B  H  H      0   0.294  -1.1693  -0.0435  -1.6044

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    1.445  0.020  1.445
 GAS  C7   C1A  single    1.517  0.020  1.517
 GAS  C7   H7   single    0.970  0.020  1.090
 GAS  N7   C8   single    1.375  0.020  1.375
 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    1.272  0.020  1.272
 GAS  C8   N11  single    1.389  0.020  1.389
 GAS  N8   C9   single    1.444  0.020  1.444
 GAS  C9   C10  single    1.547  0.020  1.547
 GAS  C9   H91  single    0.970  0.020  1.090
 GAS  C9   H92  single    0.970  0.020  1.090
 GAS  C10  O1   deloc     1.261  0.020  1.261
 GAS  C10  O2   deloc     1.238  0.020  1.238
 GAS  N11  C1B  single    1.367  0.020  1.367
 GAS  N11  HN1  single    0.860  0.020  1.020
 GAS  C1B  C2B  aromatic  1.407  0.020  1.407
 GAS  C1B  C6B  aromatic  1.405  0.020  1.405
 GAS  C2B  C3B  aromatic  1.375  0.020  1.375
 GAS  C2B  H2B  single    0.930  0.020  1.080
 GAS  C3B  C4B  aromatic  1.398  0.020  1.398
 GAS  C3B  H3B  single    0.930  0.020  1.080
 GAS  C4B  C7B  single    1.421  0.020  1.421
 GAS  C4B  C5B  aromatic  1.397  0.020  1.397
 GAS  C7B  N7B  triple    1.154  0.020  1.154
 GAS  C5B  C6B  aromatic  1.379  0.020  1.379
 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   120.37  3.000
 GAS  H1   C1   C2   119.10  3.000
 GAS  C6   C1   C2   120.53  3.000
 GAS  H2   C2   C3   120.12  3.000
 GAS  H2   C2   C1   119.61  3.000
 GAS  C3   C2   C1   120.28  3.000
 GAS  H3   C3   C4   120.26  3.000
 GAS  H3   C3   C2   120.21  3.000
 GAS  C4   C3   C2   119.52  3.000
 GAS  H4   C4   C5   119.71  3.000
 GAS  H4   C4   C3   120.20  3.000
 GAS  C5   C4   C3   120.09  3.000
 GAS  H5   C5   C6   119.62  3.000
 GAS  H5   C5   C4   119.62  3.000
 GAS  C6   C5   C4   120.76  3.000
 GAS  C7   C6   C5   119.65  3.000
 GAS  C7   C6   C1   121.51  3.000
 GAS  C5   C6   C1   118.82  3.000
 GAS  H7   C7   C1A  107.26  3.000
 GAS  H7   C7   N7   110.64  3.000
 GAS  C1A  C7   N7   112.12  3.000
 GAS  H7   C7   C6   108.05  3.000
 GAS  C1A  C7   C6   109.19  3.000
 GAS  N7   C7   C6   109.47  3.000
 GAS  HN7  N7   C8   114.73  3.000
 GAS  HN7  N7   C7   114.64  3.000
 GAS  C8   N7   C7   119.18  3.000
 GAS  C6A  C1A  C2A  118.81  3.000
 GAS  C6A  C1A  C7   121.75  3.000
 GAS  C2A  C1A  C7   119.36  3.000
 GAS  H2A  C2A  C3A  119.67  3.000
 GAS  H2A  C2A  C1A  119.50  3.000
 GAS  C3A  C2A  C1A  120.83  3.000
 GAS  H3A  C3A  C4A  120.16  3.000
 GAS  H3A  C3A  C2A  119.78  3.000
 GAS  C4A  C3A  C2A  120.07  3.000
 GAS  H4A  C4A  C5A  120.33  3.000
 GAS  H4A  C4A  C3A  120.26  3.000
 GAS  C5A  C4A  C3A  119.41  3.000
 GAS  H5A  C5A  C6A  119.67  3.000
 GAS  H5A  C5A  C4A  120.04  3.000
 GAS  C6A  C5A  C4A  120.29  3.000
 GAS  H6A  C6A  C5A  119.44  3.000
 GAS  H6A  C6A  C1A  119.96  3.000
 GAS  C5A  C6A  C1A  120.60  3.000
 GAS  N11  C8   N8   123.49  3.000
 GAS  N11  C8   N7   115.74  3.000
 GAS  N8   C8   N7   120.75  3.000
 GAS  C9   N8   C8   120.31  3.000
 GAS  H92  C9   H91  106.32  3.000
 GAS  H92  C9   C10  108.57  3.000
 GAS  H91  C9   C10  106.36  3.000
 GAS  H92  C9   N8   107.92  3.000
 GAS  H91  C9   N8   111.35  3.000
 GAS  C10  C9   N8   115.89  3.000
 GAS  O2   C10  O1   125.65  3.000
 GAS  O2   C10  C9   117.87  3.000
 GAS  O1   C10  C9   116.45  3.000
 GAS  HN1  N11  C1B  119.42  3.000
 GAS  HN1  N11  C8   110.00  3.000
 GAS  C1B  N11  C8   130.30  3.000
 GAS  C6B  C1B  C2B  118.08  3.000
 GAS  C6B  C1B  N11  124.35  3.000
 GAS  C2B  C1B  N11  117.53  3.000
 GAS  H2B  C2B  C3B  119.35  3.000
 GAS  H2B  C2B  C1B  119.42  3.000
 GAS  C3B  C2B  C1B  121.24  3.000
 GAS  H3B  C3B  C4B  120.15  3.000
 GAS  H3B  C3B  C2B  119.65  3.000
 GAS  C4B  C3B  C2B  120.20  3.000
 GAS  C5B  C4B  C7B  120.45  3.000
 GAS  C5B  C4B  C3B  119.10  3.000
 GAS  C7B  C4B  C3B  120.45  3.000
 GAS  N7B  C7B  C4B  180.00  3.000
 GAS  H5B  C5B  C6B  119.23  3.000
 GAS  H5B  C5B  C4B  119.97  3.000
 GAS  C6B  C5B  C4B  120.80  3.000
 GAS  H6B  C6B  C5B  118.83  3.000
 GAS  H6B  C6B  C1B  120.59  3.000
 GAS  C5B  C6B  C1B  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
 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_41  C2B  C1B  N11  C8   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  Var_01    C1A  C7   C6   C1   -79.48  30.0  2
 GAS  Var_02    C2A  C1A  C7   C6   -91.07  30.0  2
 GAS  Var_03    C8   N7   C7   C6   169.21  30.0  3
 GAS  Var_04    C10  C9   N8   C8    77.21  30.0  3
 GAS  Var_05    O1   C10  C9   N8   -52.54  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

