# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 12:00:07 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 3-benzamido-4-methoxy-~{N}-oxidanyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(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
 GQE  GQE  3-benzamido-4-methoxy-~{N}-oxidanyl-benzamide  ligand  35  21  .  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_GQE
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
 GQE  O15  O  O     0  -0.460   1.0540  -1.8317   0.3301
 GQE  C14  C  C     0   0.530   1.6012  -0.7728   0.0762
 GQE  C16  C  CR6   0  -0.043   3.0898  -0.6638   0.0134
 GQE  C21  C  CR16  0  -0.265   3.8409  -1.5853   0.7412
 GQE  C20  C  CR16  0  -0.241   5.2254  -1.5354   0.7173
 GQE  C19  C  CR16  0  -0.249   5.8751  -0.5777  -0.0513
 GQE  C18  C  CR16  0  -0.239   5.1338   0.3303  -0.7947
 GQE  C17  C  CR16  0  -0.296   3.7473   0.2911  -0.7610
 GQE  N13  N  NH1   0  -0.755   0.9312   0.3860  -0.1498
 GQE  C12  C  CR6   0   0.311  -0.4520   0.5861  -0.1250
 GQE  C03  C  CR6   0   0.340  -0.8978   1.8987   0.1408
 GQE  O02  O  O2    0  -0.474   0.0682   2.8043   0.3504
 GQE  C01  C  CH3   0  -0.437  -0.2939   4.1524   0.5955
 GQE  C11  C  CR16  0  -0.326  -1.3855  -0.4058  -0.3722
 GQE  C06  C  CR6   0  -0.076  -2.7522  -0.1284  -0.3202
 GQE  C05  C  CR16  0  -0.284  -3.1798   1.1658  -0.0601
 GQE  C04  C  CR16  0  -0.369  -2.2562   2.1776   0.1608
 GQE  C07  C  C     0   0.501  -3.6935  -1.2505  -0.5915
 GQE  O08  O  O     0  -0.461  -3.3940  -2.2077  -1.2817
 GQE  N09  N  NH1   0  -0.387  -4.9143  -1.0964  -0.0239
 GQE  O10  O  OH1   0  -0.541  -5.7901  -2.1408  -0.0809
 GQE  H1   H  HCR6  0   0.263   3.3399  -2.3382   1.3350
 GQE  H2   H  HCR6  0   0.265   5.7985  -2.2472   1.2966
 GQE  H3   H  HCR6  0   0.266   6.9565  -0.5427  -0.0747
 GQE  H4   H  HCR6  0   0.267   5.6345   1.0691  -1.4061
 GQE  H5   H  HCR6  0   0.264   3.1948   0.9979  -1.3680
 GQE  H6   H  HNH1  0   0.421   1.4819   1.2292  -0.2016
 GQE  H7   H  HCH3  0   0.268   0.6350   4.7004   0.7252
 GQE  H8   H  HCH3  0   0.238  -0.8471   4.5788  -0.2441
 GQE  H9   H  HCH3  0   0.237  -0.8929   4.2461   1.5038
 GQE  H10  H  HCR6  0   0.279  -1.0619  -1.4071  -0.6048
 GQE  H11  H  HCR6  0   0.268  -4.2314   1.4193  -0.0516
 GQE  H12  H  HCR6  0   0.293  -2.6139   3.1802   0.3486
 GQE  H13  H  HNH1  0   0.415  -5.0320  -0.5167   0.7954
 GQE  H14  H  HOH1  0   0.479  -6.4591  -1.8894  -0.7301

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
 GQE  C01  O02  single    1.417  0.020  1.417
 GQE  C04  C05  aromatic  1.388  0.020  1.388
 GQE  C04  C03  aromatic  1.387  0.020  1.387
 GQE  C05  C06  aromatic  1.388  0.020  1.388
 GQE  O02  C03  single    1.341  0.020  1.341
 GQE  C03  C12  aromatic  1.412  0.020  1.412
 GQE  N09  O10  single    1.364  0.020  1.364
 GQE  N09  C07  single    1.355  0.020  1.355
 GQE  C06  C07  single    1.489  0.020  1.489
 GQE  C06  C11  aromatic  1.396  0.020  1.396
 GQE  C07  O08  double    1.218  0.020  1.218
 GQE  C12  C11  aromatic  1.384  0.020  1.384
 GQE  C12  N13  single    1.398  0.020  1.398
 GQE  O15  C14  double    1.219  0.020  1.219
 GQE  N13  C14  single    1.357  0.020  1.357
 GQE  C14  C16  single    1.494  0.020  1.494
 GQE  C16  C21  aromatic  1.394  0.020  1.394
 GQE  C16  C17  aromatic  1.394  0.020  1.394
 GQE  C21  C20  aromatic  1.386  0.020  1.386
 GQE  C17  C18  aromatic  1.387  0.020  1.387
 GQE  C20  C19  aromatic  1.389  0.020  1.389
 GQE  C18  C19  aromatic  1.388  0.020  1.388
 GQE  C21  H1   single    0.930  0.020  1.080
 GQE  C20  H2   single    0.930  0.020  1.080
 GQE  C19  H3   single    0.930  0.020  1.080
 GQE  C18  H4   single    0.930  0.020  1.080
 GQE  C17  H5   single    0.930  0.020  1.080
 GQE  N13  H6   single    0.860  0.020  1.020
 GQE  C01  H7   single    0.970  0.020  1.090
 GQE  C01  H8   single    0.970  0.020  1.090
 GQE  C01  H9   single    0.970  0.020  1.090
 GQE  C11  H10  single    0.930  0.020  1.080
 GQE  C05  H11  single    0.930  0.020  1.080
 GQE  C04  H12  single    0.930  0.020  1.080
 GQE  N09  H13  single    0.890  0.020  1.040
 GQE  O10  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
 GQE  N13  C14  C16  114.99  3.000
 GQE  C16  C14  O15  121.30  3.000
 GQE  N13  C14  O15  123.70  3.000
 GQE  C17  C16  C21  119.25  3.000
 GQE  C17  C16  C14  122.91  3.000
 GQE  C21  C16  C14  117.82  3.000
 GQE  H1   C21  C20  119.82  3.000
 GQE  H1   C21  C16  119.81  3.000
 GQE  C20  C21  C16  120.37  3.000
 GQE  H2   C20  C19  120.14  3.000
 GQE  H2   C20  C21  119.76  3.000
 GQE  C19  C20  C21  120.11  3.000
 GQE  H3   C19  C18  120.07  3.000
 GQE  H3   C19  C20  120.10  3.000
 GQE  C18  C19  C20  119.83  3.000
 GQE  H4   C18  C17  119.70  3.000
 GQE  H4   C18  C19  120.15  3.000
 GQE  C17  C18  C19  120.15  3.000
 GQE  H5   C17  C18  118.54  3.000
 GQE  H5   C17  C16  121.17  3.000
 GQE  C18  C17  C16  120.27  3.000
 GQE  H6   N13  C12  114.94  3.000
 GQE  H6   N13  C14  116.92  3.000
 GQE  C12  N13  C14  127.42  3.000
 GQE  C11  C12  C03  119.14  3.000
 GQE  C11  C12  N13  124.16  3.000
 GQE  C03  C12  N13  116.68  3.000
 GQE  C04  C03  O02  124.59  3.000
 GQE  O02  C03  C12  115.47  3.000
 GQE  C04  C03  C12  119.94  3.000
 GQE  C01  O02  C03  119.04  3.000
 GQE  H9   C01  H8   109.16  3.000
 GQE  H9   C01  H7   109.06  3.000
 GQE  H8   C01  H7   109.14  3.000
 GQE  H9   C01  O02  111.44  3.000
 GQE  H8   C01  O02  111.58  3.000
 GQE  H7   C01  O02  106.38  3.000
 GQE  H10  C11  C06  119.13  3.000
 GQE  H10  C11  C12  120.12  3.000
 GQE  C06  C11  C12  120.76  3.000
 GQE  C07  C06  C05  122.82  3.000
 GQE  C07  C06  C11  117.54  3.000
 GQE  C05  C06  C11  119.61  3.000
 GQE  H11  C05  C04  118.36  3.000
 GQE  H11  C05  C06  121.30  3.000
 GQE  C04  C05  C06  120.32  3.000
 GQE  H12  C04  C05  118.93  3.000
 GQE  H12  C04  C03  120.87  3.000
 GQE  C05  C04  C03  120.20  3.000
 GQE  N09  C07  O08  123.26  3.000
 GQE  O08  C07  C06  122.69  3.000
 GQE  N09  C07  C06  114.04  3.000
 GQE  H13  N09  O10  113.47  3.000
 GQE  H13  N09  C07  120.65  3.000
 GQE  O10  N09  C07  118.28  3.000
 GQE  H14  O10  N09  105.88  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
 GQE  CONST_01  C19  C20  C21  C16     0.00   0.0  0
 GQE  CONST_02  C19  C18  C17  C16     0.00   0.0  0
 GQE  CONST_03  C18  C17  C16  C21     0.00   0.0  0
 GQE  CONST_04  C18  C19  C20  C21     0.00   0.0  0
 GQE  CONST_05  C17  C16  C21  C20     0.00   0.0  0
 GQE  CONST_06  C17  C18  C19  C20     0.00   0.0  0
 GQE  CONST_07  C05  C04  C03  C12     0.00   0.0  0
 GQE  CONST_08  C05  C06  C11  C12     0.00   0.0  0
 GQE  CONST_09  C06  C05  C04  C03     0.00   0.0  0
 GQE  CONST_10  C06  C11  C12  C03     0.00   0.0  0
 GQE  CONST_11  C04  C05  C06  C11     0.00   0.0  0
 GQE  CONST_12  C04  C03  C12  C11     0.00   0.0  0
 GQE  CONST_13  C20  C21  C16  C14   180.00   0.0  0
 GQE  CONST_14  C18  C17  C16  C14   180.00   0.0  0
 GQE  CONST_15  C04  C03  C12  N13   180.00   0.0  0
 GQE  CONST_16  C06  C11  C12  N13   180.00   0.0  0
 GQE  CONST_17  C07  C06  C11  C12   180.00   0.0  0
 GQE  CONST_18  C05  C04  C03  O02   180.00   0.0  0
 GQE  CONST_19  C11  C12  C03  O02   180.00   0.0  0
 GQE  CONST_20  C07  C06  C05  C04   180.00   0.0  0
 GQE  CONST_21  H2   C20  C21  C16   180.00   0.0  0
 GQE  CONST_22  H4   C18  C17  C16   180.00   0.0  0
 GQE  CONST_23  H5   C17  C16  C21   180.00   0.0  0
 GQE  CONST_24  H3   C19  C20  C21   180.00   0.0  0
 GQE  CONST_25  H1   C21  C20  C19   180.00   0.0  0
 GQE  CONST_26  H12  C04  C03  C12   180.00   0.0  0
 GQE  CONST_27  H11  C05  C04  C03   180.00   0.0  0
 GQE  CONST_28  H10  C11  C12  C03   180.00   0.0  0
 GQE  CONST_29  C12  N13  C14  C16   180.00   0.0  0
 GQE  CONST_32  H6   N13  C12  C03     0.00   0.0  0
 GQE  CONST_33  C12  N13  C14  O15     0.00   0.0  0
 GQE  CONST_34  O10  N09  C07  C06   180.00   0.0  0
 GQE  CONST_36  O10  N09  C07  O08     0.00   0.0  0
 GQE  Var_01    C21  C16  C14  O15   -25.19  30.0  2
 GQE  Var_02    C04  C03  O02  C01    -0.84  30.0  2
 GQE  Var_03    N09  C07  C06  C11   154.70  30.0  2
 GQE  Var_04    H7   C01  O02  C03  -179.46  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
 GQE  plan-1  C14  0.020
 GQE  plan-1  C16  0.020
 GQE  plan-1  C21  0.020
 GQE  plan-1  C20  0.020
 GQE  plan-1  C19  0.020
 GQE  plan-1  C18  0.020
 GQE  plan-1  C17  0.020
 GQE  plan-1  H1   0.020
 GQE  plan-1  H2   0.020
 GQE  plan-1  H3   0.020
 GQE  plan-1  H4   0.020
 GQE  plan-1  H5   0.020
 GQE  plan-2  N13  0.020
 GQE  plan-2  C12  0.020
 GQE  plan-2  C03  0.020
 GQE  plan-2  O02  0.020
 GQE  plan-2  C11  0.020
 GQE  plan-2  C06  0.020
 GQE  plan-2  C05  0.020
 GQE  plan-2  C04  0.020
 GQE  plan-2  C07  0.020
 GQE  plan-2  H10  0.020
 GQE  plan-2  H11  0.020
 GQE  plan-2  H12  0.020
 GQE  plan-3  O15  0.020
 GQE  plan-3  C14  0.020
 GQE  plan-3  C16  0.020
 GQE  plan-3  N13  0.020
 GQE  plan-3  C12  0.020
 GQE  plan-3  H6   0.020
 GQE  plan-4  C06  0.020
 GQE  plan-4  C07  0.020
 GQE  plan-4  O08  0.020
 GQE  plan-4  N09  0.020
 GQE  plan-4  O10  0.020
 GQE  plan-4  H13  0.020

