# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 17:10:29 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: benzo[b][1]benzazepine-11-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)N1c2ccccc2C=Cc3ccccc13
#
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
 N6W  N6W  benzo[b][1]benzazepine-11-carboxamide  ligand  30  18  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N6W
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
 N6W  C14  C  CR6   0   0.233  -1.2085  -0.1951  -0.2965
 N6W  C11  C  CR16  0  -0.235  -3.6509   1.0412  -0.7451
 N6W  C10  C  CR16  0  -0.335  -2.8047   1.5160   0.2407
 N6W  C12  C  CR16  0  -0.281  -3.2719  -0.0494  -1.5214
 N6W  C13  C  CR16  0  -0.255  -2.0515  -0.6644  -1.2948
 N6W  C01  C  CR16  0  -0.230   3.6079   1.1417  -0.8032
 N6W  C02  C  CR16  0  -0.277   3.2389   0.0527  -1.5857
 N6W  C03  C  CR16  0  -0.243   2.0355  -0.5905  -1.3441
 N6W  C04  C  CR6   0   0.139   1.2024  -0.1520  -0.3209
 N6W  C05  C  CR6   0   0.161   1.5439   0.9635   0.4530
 N6W  C06  C  CR16  0  -0.335   2.7702   1.5887   0.2033
 N6W  C07  C  C1    0  -0.285   0.6635   1.4977   1.4833
 N6W  C08  C  C1    0  -0.281  -0.6794   1.4801   1.4888
 N6W  C09  C  CR6   0   0.139  -1.5603   0.9187   0.4725
 N6W  N15  N  NT    0  -0.653   0.0122  -0.8621  -0.0277
 N6W  N18  N  NH2   0  -0.841   1.1835  -2.4572   1.1719
 N6W  O17  O  O     0  -0.522  -1.0764  -2.4888   1.1159
 N6W  H1   H  HCR6  0   0.262  -4.6074   1.5192  -0.9108
 N6W  H2   H  HCR6  0   0.259  -3.1010   2.3689   0.8394
 N6W  H3   H  HCR6  0   0.262  -3.9315  -0.4268  -2.2916
 N6W  H4   H  HCR6  0   0.260  -1.7503  -1.5243  -1.8787
 N6W  H5   H  HCR6  0   0.264   4.5508   1.6418  -0.9806
 N6W  H6   H  HCR6  0   0.266   3.8909  -0.3007  -2.3733
 N6W  H7   H  HCR6  0   0.269   1.7414  -1.4505  -1.9321
 N6W  H8   H  HCR6  0   0.262   3.0594   2.4426   0.8040
 N6W  H9   H  H     0   0.265   1.1550   2.0489   2.2774
 N6W  H10  H  H     0   0.265  -1.1758   2.0195   2.2881
 N6W  H11  H  HNH2  0   0.406   1.2094  -3.3033   1.7133
 N6W  H12  H  HNH2  0   0.411   2.0631  -2.0581   0.8963
 N6W  C16  C  C     0   0.650  -0.0155  -1.9794   0.7849

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
 N6W  C10  C11  aromatic  1.383  0.020  1.383
 N6W  C10  C09  aromatic  1.400  0.020  1.400
 N6W  C08  C07  double    1.343  0.020  1.343
 N6W  C08  C09  single    1.457  0.020  1.457
 N6W  C07  C05  single    1.457  0.020  1.457
 N6W  C11  C12  aromatic  1.391  0.020  1.391
 N6W  C09  C14  aromatic  1.398  0.020  1.398
 N6W  C06  C05  aromatic  1.399  0.020  1.399
 N6W  C06  C01  aromatic  1.384  0.020  1.384
 N6W  C05  C04  aromatic  1.400  0.020  1.400
 N6W  C01  C02  aromatic  1.391  0.020  1.391
 N6W  C12  C13  aromatic  1.385  0.020  1.385
 N6W  C14  C13  aromatic  1.388  0.020  1.388
 N6W  C14  N15  single    1.417  0.020  1.417
 N6W  C04  N15  single    1.417  0.020  1.417
 N6W  C04  C03  aromatic  1.390  0.020  1.390
 N6W  N15  C16  single    1.382  0.020  1.382
 N6W  C02  C03  aromatic  1.386  0.020  1.386
 N6W  C16  O17  double    1.222  0.020  1.222
 N6W  C16  N18  single    1.348  0.020  1.348
 N6W  C11  H1   single    0.930  0.020  1.080
 N6W  C10  H2   single    0.930  0.020  1.080
 N6W  C12  H3   single    0.930  0.020  1.080
 N6W  C13  H4   single    0.930  0.020  1.080
 N6W  C01  H5   single    0.930  0.020  1.080
 N6W  C02  H6   single    0.930  0.020  1.080
 N6W  C03  H7   single    0.930  0.020  1.080
 N6W  C06  H8   single    0.930  0.020  1.080
 N6W  C07  H9   single    0.930  0.020  1.080
 N6W  C08  H10  single    0.930  0.020  1.080
 N6W  N18  H11  single    0.860  0.020  1.020
 N6W  N18  H12  single    0.860  0.020  1.020

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
 N6W  N15  C14  C09  119.17  3.000
 N6W  N15  C14  C13  120.03  3.000
 N6W  C09  C14  C13  120.79  3.000
 N6W  H1   C11  C12  120.11  3.000
 N6W  H1   C11  C10  119.89  3.000
 N6W  C12  C11  C10  120.01  3.000
 N6W  H2   C10  C09  119.18  3.000
 N6W  H2   C10  C11  119.79  3.000
 N6W  C09  C10  C11  121.03  3.000
 N6W  H3   C12  C13  119.91  3.000
 N6W  H3   C12  C11  120.31  3.000
 N6W  C13  C12  C11  119.78  3.000
 N6W  H4   C13  C12  120.64  3.000
 N6W  H4   C13  C14  119.19  3.000
 N6W  C12  C13  C14  120.17  3.000
 N6W  H5   C01  C06  119.84  3.000
 N6W  H5   C01  C02  120.06  3.000
 N6W  C06  C01  C02  120.10  3.000
 N6W  H6   C02  C03  119.91  3.000
 N6W  H6   C02  C01  120.37  3.000
 N6W  C03  C02  C01  119.72  3.000
 N6W  H7   C03  C04  119.18  3.000
 N6W  H7   C03  C02  120.66  3.000
 N6W  C04  C03  C02  120.15  3.000
 N6W  N15  C04  C05  119.34  3.000
 N6W  N15  C04  C03  119.84  3.000
 N6W  C05  C04  C03  120.79  3.000
 N6W  C07  C05  C06  119.48  3.000
 N6W  C06  C05  C04  118.12  3.000
 N6W  C07  C05  C04  122.40  3.000
 N6W  H8   C06  C05  119.16  3.000
 N6W  H8   C06  C01  119.76  3.000
 N6W  C05  C06  C01  121.07  3.000
 N6W  H9   C07  C08  117.19  3.000
 N6W  H9   C07  C05  115.49  3.000
 N6W  C08  C07  C05  127.04  3.000
 N6W  H10  C08  C09  115.40  3.000
 N6W  H10  C08  C07  117.01  3.000
 N6W  C09  C08  C07  127.34  3.000
 N6W  C08  C09  C10  119.24  3.000
 N6W  C08  C09  C14  122.56  3.000
 N6W  C10  C09  C14  118.19  3.000
 N6W  C16  N15  C04  122.95  3.000
 N6W  C16  N15  C14  118.35  3.000
 N6W  C04  N15  C14  116.66  3.000
 N6W  H12  N18  H11  117.38  3.000
 N6W  H12  N18  C16  124.03  3.000
 N6W  H11  N18  C16  118.44  3.000
 N6W  O17  C16  N18  123.14  3.000
 N6W  N18  C16  N15  115.96  3.000
 N6W  O17  C16  N15  120.90  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
 N6W  CONST_01  C11  C12  C13  C14    0.00  0.0  0
 N6W  CONST_02  C13  C12  C11  C10    0.00  0.0  0
 N6W  CONST_03  C09  C10  C11  C12    0.00  0.0  0
 N6W  CONST_04  C04  C03  C02  C01    0.00  0.0  0
 N6W  CONST_05  C05  C06  C01  C02    0.00  0.0  0
 N6W  CONST_06  C06  C01  C02  C03    0.00  0.0  0
 N6W  CONST_07  H3   C12  C13  C14  180.00  0.0  0
 N6W  CONST_08  H4   C13  C12  C11  180.00  0.0  0
 N6W  CONST_09  H2   C10  C11  C12  180.00  0.0  0
 N6W  CONST_10  H1   C11  C12  C13  180.00  0.0  0
 N6W  CONST_11  H7   C03  C02  C01  180.00  0.0  0
 N6W  CONST_12  H8   C06  C01  C02  180.00  0.0  0
 N6W  CONST_13  H5   C01  C02  C03  180.00  0.0  0
 N6W  CONST_14  H6   C02  C03  C04  180.00  0.0  0
 N6W  CONST_15  H11  N18  C16  N15  180.00  0.0  0
 N6W  CONST_16  H12  N18  C16  N15    0.00  0.0  0

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
 N6W  plan-1  C14  0.020
 N6W  plan-1  C11  0.020
 N6W  plan-1  C10  0.020
 N6W  plan-1  C12  0.020
 N6W  plan-1  C13  0.020
 N6W  plan-1  C08  0.020
 N6W  plan-1  C09  0.020
 N6W  plan-1  N15  0.020
 N6W  plan-1  H1   0.020
 N6W  plan-1  H2   0.020
 N6W  plan-1  H3   0.020
 N6W  plan-1  H4   0.020
 N6W  plan-2  C01  0.020
 N6W  plan-2  C02  0.020
 N6W  plan-2  C03  0.020
 N6W  plan-2  C04  0.020
 N6W  plan-2  C05  0.020
 N6W  plan-2  C06  0.020
 N6W  plan-2  C07  0.020
 N6W  plan-2  N15  0.020
 N6W  plan-2  H5   0.020
 N6W  plan-2  H6   0.020
 N6W  plan-2  H7   0.020
 N6W  plan-2  H8   0.020
 N6W  plan-3  C14  0.020
 N6W  plan-3  C04  0.020
 N6W  plan-3  N15  0.020
 N6W  plan-3  N18  0.020
 N6W  plan-3  O17  0.020
 N6W  plan-3  H11  0.020
 N6W  plan-3  H12  0.020
 N6W  plan-3  C16  0.020

