# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 08:25:41 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 3-benzamido-4-methyl-~{N}-oxidanyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO
#
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
 GOW  GOW  3-benzamido-4-methyl-~{N}-oxidanyl-benzamide  ligand  34  20  .  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_GOW
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
 GOW  O14  O  O     0  -0.457   0.9744  -1.2215   0.9279
 GOW  C13  C  C     0   0.524   1.5599  -0.3545   0.3044
 GOW  C15  C  CR6   0  -0.047   3.0302  -0.4249   0.0598
 GOW  C20  C  CR16  0  -0.267   3.8129  -1.1343   0.9690
 GOW  C19  C  CR16  0  -0.242   5.1816  -1.2392   0.7805
 GOW  C18  C  CR16  0  -0.248   5.7788  -0.6545  -0.3297
 GOW  C17  C  CR16  0  -0.240   5.0019   0.0369  -1.2490
 GOW  C16  C  CR16  0  -0.293   3.6331   0.1552  -1.0549
 GOW  N12  N  NH1   0  -0.764   0.9387   0.7432  -0.2015
 GOW  C11  C  CR6   0   0.331  -0.4382   1.0051  -0.0934
 GOW  C02  C  CR6   0   0.066  -0.8539   2.2793   0.3137
 GOW  C01  C  CH3   0  -0.748   0.1420   3.3467   0.6517
 GOW  C10  C  CR16  0  -0.297  -1.3692   0.0279  -0.4156
 GOW  C05  C  CR6   0  -0.067  -2.7308   0.2858  -0.3077
 GOW  C04  C  CR16  0  -0.284  -3.1551   1.5503   0.0901
 GOW  C03  C  CR16  0  -0.294  -2.2199   2.5285   0.3859
 GOW  C06  C  C     0   0.500  -3.6707  -0.8070  -0.6981
 GOW  O07  O  O     0  -0.469  -3.3655  -1.6677  -1.5066
 GOW  N08  N  NH1   0  -0.382  -4.8542  -0.7820  -0.0606
 GOW  O09  O  OH1   0  -0.538  -5.8568  -1.6117  -0.4544
 GOW  H1   H  HCR6  0   0.263   3.3511  -1.5957   1.8316
 GOW  H2   H  HCR6  0   0.265   5.7830  -1.7800   1.4992
 GOW  H3   H  HCR6  0   0.266   6.8467  -0.7427  -0.4810
 GOW  H4   H  HCR6  0   0.267   5.4591   0.4813  -2.1228
 GOW  H5   H  HCR6  0   0.266   3.0439   0.6785  -1.7977
 GOW  H6   H  HNH1  0   0.418   1.5171   1.4935  -0.5471
 GOW  H7   H  HCH3  0   0.256   0.6915   3.6785  -0.2330
 GOW  H8   H  HCH3  0   0.263  -0.3517   4.2203   1.0721
 GOW  H9   H  HCH3  0   0.255   0.8792   2.9947   1.3748
 GOW  H10  H  HCR6  0   0.271  -1.0376  -0.9383  -0.7676
 GOW  H11  H  HCR6  0   0.262  -4.2060   1.8023   0.1497
 GOW  H12  H  HCR6  0   0.262  -2.5597   3.5112   0.6878
 GOW  H13  H  HNH1  0   0.423  -5.1215  -0.0735   0.6062
 GOW  H14  H  HOH1  0   0.479  -5.8012  -2.3938   0.1111

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
 GOW  C03  C04  aromatic  1.385  0.020  1.385
 GOW  C03  C02  aromatic  1.390  0.020  1.390
 GOW  C04  C05  aromatic  1.392  0.020  1.392
 GOW  C01  C02  single    1.498  0.020  1.498
 GOW  C02  C11  aromatic  1.401  0.020  1.401
 GOW  N08  O09  single    1.360  0.020  1.360
 GOW  N08  C06  single    1.344  0.020  1.344
 GOW  C05  C06  single    1.493  0.020  1.493
 GOW  C05  C10  aromatic  1.390  0.020  1.390
 GOW  C06  O07  double    1.220  0.020  1.220
 GOW  C11  C10  aromatic  1.388  0.020  1.388
 GOW  C11  N12  single    1.406  0.020  1.406
 GOW  O14  C13  double    1.218  0.020  1.218
 GOW  N12  C13  single    1.359  0.020  1.359
 GOW  C13  C15  single    1.492  0.020  1.492
 GOW  C15  C20  aromatic  1.394  0.020  1.394
 GOW  C15  C16  aromatic  1.394  0.020  1.394
 GOW  C20  C19  aromatic  1.386  0.020  1.386
 GOW  C16  C17  aromatic  1.388  0.020  1.388
 GOW  C19  C18  aromatic  1.390  0.020  1.390
 GOW  C17  C18  aromatic  1.388  0.020  1.388
 GOW  C20  H1   single    0.930  0.020  1.080
 GOW  C19  H2   single    0.930  0.020  1.080
 GOW  C18  H3   single    0.930  0.020  1.080
 GOW  C17  H4   single    0.930  0.020  1.080
 GOW  C16  H5   single    0.930  0.020  1.080
 GOW  N12  H6   single    0.860  0.020  1.020
 GOW  C01  H7   single    0.970  0.020  1.090
 GOW  C01  H8   single    0.970  0.020  1.090
 GOW  C01  H9   single    0.970  0.020  1.090
 GOW  C10  H10  single    0.930  0.020  1.080
 GOW  C04  H11  single    0.930  0.020  1.080
 GOW  C03  H12  single    0.930  0.020  1.080
 GOW  N08  H13  single    0.860  0.020  1.020
 GOW  O09  H14  single    0.850  0.020  0.980

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
 GOW  N12  C13  C15  115.31  3.000
 GOW  C15  C13  O14  121.60  3.000
 GOW  N12  C13  O14  123.08  3.000
 GOW  C16  C15  C20  119.38  3.000
 GOW  C16  C15  C13  122.52  3.000
 GOW  C20  C15  C13  118.07  3.000
 GOW  H1   C20  C19  119.86  3.000
 GOW  H1   C20  C15  119.83  3.000
 GOW  C19  C20  C15  120.30  3.000
 GOW  H2   C19  C18  120.14  3.000
 GOW  H2   C19  C20  119.77  3.000
 GOW  C18  C19  C20  120.09  3.000
 GOW  H3   C18  C17  120.02  3.000
 GOW  H3   C18  C19  120.09  3.000
 GOW  C17  C18  C19  119.88  3.000
 GOW  H4   C17  C16  119.66  3.000
 GOW  H4   C17  C18  120.21  3.000
 GOW  C16  C17  C18  120.13  3.000
 GOW  H5   C16  C17  118.81  3.000
 GOW  H5   C16  C15  120.96  3.000
 GOW  C17  C16  C15  120.21  3.000
 GOW  H6   N12  C11  116.71  3.000
 GOW  H6   N12  C13  117.80  3.000
 GOW  C11  N12  C13  124.72  3.000
 GOW  C10  C11  C02  120.59  3.000
 GOW  C10  C11  N12  120.54  3.000
 GOW  C02  C11  N12  118.85  3.000
 GOW  C03  C02  C01  120.90  3.000
 GOW  C01  C02  C11  121.08  3.000
 GOW  C03  C02  C11  118.02  3.000
 GOW  H9   C01  H8   108.03  3.000
 GOW  H9   C01  H7   107.14  3.000
 GOW  H8   C01  H7   107.28  3.000
 GOW  H9   C01  C02  111.64  3.000
 GOW  H8   C01  C02  110.95  3.000
 GOW  H7   C01  C02  111.59  3.000
 GOW  H10  C10  C05  119.46  3.000
 GOW  H10  C10  C11  119.96  3.000
 GOW  C05  C10  C11  120.57  3.000
 GOW  C06  C05  C04  123.20  3.000
 GOW  C06  C05  C10  117.42  3.000
 GOW  C04  C05  C10  119.30  3.000
 GOW  H11  C04  C03  118.64  3.000
 GOW  H11  C04  C05  121.55  3.000
 GOW  C03  C04  C05  119.79  3.000
 GOW  H12  C03  C04  119.25  3.000
 GOW  H12  C03  C02  119.04  3.000
 GOW  C04  C03  C02  121.70  3.000
 GOW  N08  C06  O07  123.21  3.000
 GOW  O07  C06  C05  122.15  3.000
 GOW  N08  C06  C05  114.62  3.000
 GOW  H13  N08  O09  115.12  3.000
 GOW  H13  N08  C06  124.03  3.000
 GOW  O09  N08  C06  120.03  3.000
 GOW  H14  O09  N08  106.37  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
 GOW  CONST_01  C18  C19  C20  C15    0.00   0.0  0
 GOW  CONST_02  C18  C17  C16  C15    0.00   0.0  0
 GOW  CONST_03  C17  C16  C15  C20    0.00   0.0  0
 GOW  CONST_04  C17  C18  C19  C20    0.00   0.0  0
 GOW  CONST_05  C16  C15  C20  C19    0.00   0.0  0
 GOW  CONST_06  C16  C17  C18  C19    0.00   0.0  0
 GOW  CONST_07  C04  C03  C02  C11    0.00   0.0  0
 GOW  CONST_08  C04  C05  C10  C11    0.00   0.0  0
 GOW  CONST_09  C05  C04  C03  C02    0.00   0.0  0
 GOW  CONST_10  C05  C10  C11  C02    0.00   0.0  0
 GOW  CONST_11  C03  C04  C05  C10    0.00   0.0  0
 GOW  CONST_12  C03  C02  C11  C10    0.00   0.0  0
 GOW  CONST_13  C19  C20  C15  C13  180.00   0.0  0
 GOW  CONST_14  C17  C16  C15  C13  180.00   0.0  0
 GOW  CONST_15  C03  C02  C11  N12  180.00   0.0  0
 GOW  CONST_16  C05  C10  C11  N12  180.00   0.0  0
 GOW  CONST_17  C06  C05  C10  C11  180.00   0.0  0
 GOW  CONST_18  C04  C03  C02  C01  180.00   0.0  0
 GOW  CONST_19  C10  C11  C02  C01  180.00   0.0  0
 GOW  CONST_20  C06  C05  C04  C03  180.00   0.0  0
 GOW  CONST_21  H2   C19  C20  C15  180.00   0.0  0
 GOW  CONST_22  H4   C17  C16  C15  180.00   0.0  0
 GOW  CONST_23  H5   C16  C15  C20  180.00   0.0  0
 GOW  CONST_24  H3   C18  C19  C20  180.00   0.0  0
 GOW  CONST_25  H1   C20  C19  C18  180.00   0.0  0
 GOW  CONST_26  H12  C03  C02  C11  180.00   0.0  0
 GOW  CONST_27  H11  C04  C03  C02  180.00   0.0  0
 GOW  CONST_28  H10  C10  C11  C02  180.00   0.0  0
 GOW  CONST_29  C11  N12  C13  C15  180.00   0.0  0
 GOW  CONST_33  C11  N12  C13  O14    0.00   0.0  0
 GOW  CONST_34  O09  N08  C06  C05  180.00   0.0  0
 GOW  CONST_35  H13  N08  C06  C05    0.00   0.0  0
 GOW  CONST_36  O09  N08  C06  O07    0.00   0.0  0
 GOW  Var_01    C20  C15  C13  O14  -26.45  30.0  2
 GOW  Var_02    N08  C06  C05  C10  151.72  30.0  2
 GOW  Var_03    H7   C01  C02  C11   68.01  30.0  2

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
 GOW  plan-1  C13  0.020
 GOW  plan-1  C15  0.020
 GOW  plan-1  C20  0.020
 GOW  plan-1  C19  0.020
 GOW  plan-1  C18  0.020
 GOW  plan-1  C17  0.020
 GOW  plan-1  C16  0.020
 GOW  plan-1  H1   0.020
 GOW  plan-1  H2   0.020
 GOW  plan-1  H3   0.020
 GOW  plan-1  H4   0.020
 GOW  plan-1  H5   0.020
 GOW  plan-2  N12  0.020
 GOW  plan-2  C11  0.020
 GOW  plan-2  C02  0.020
 GOW  plan-2  C01  0.020
 GOW  plan-2  C10  0.020
 GOW  plan-2  C05  0.020
 GOW  plan-2  C04  0.020
 GOW  plan-2  C03  0.020
 GOW  plan-2  C06  0.020
 GOW  plan-2  H10  0.020
 GOW  plan-2  H11  0.020
 GOW  plan-2  H12  0.020
 GOW  plan-3  O14  0.020
 GOW  plan-3  C13  0.020
 GOW  plan-3  C15  0.020
 GOW  plan-3  N12  0.020
 GOW  plan-3  C11  0.020
 GOW  plan-3  H6   0.020
 GOW  plan-4  C05  0.020
 GOW  plan-4  C06  0.020
 GOW  plan-4  O07  0.020
 GOW  plan-4  N08  0.020
 GOW  plan-4  O09  0.020
 GOW  plan-4  H13  0.020

