# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 16:54:20 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 4-methoxy-~{N}-oxidanyl-3-[(4-phenylphenyl)carbonylamino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1NC(=O)c2ccc(cc2)c3ccccc3)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
 GQN  GQN  4-methoxy-~{N}-oxidanyl-3-[(4-phenylphenyl)carbonylamino]benzamide  ligand  45  27  .  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_GQN
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
 GQN  C17  C  CR16  0  -0.276  -1.8794   0.4529  -0.7806
 GQN  C16  C  CR6   0  -0.060  -1.2611  -0.4079   0.1238
 GQN  C14  C  C     0   0.526   0.2200  -0.5353   0.2436
 GQN  C12  C  CR6   0   0.297   2.3225   0.6819  -0.0581
 GQN  C11  C  CR16  0  -0.308   3.1658  -0.3196  -0.5016
 GQN  O15  O  O     0  -0.459   0.7392  -1.5601   0.6489
 GQN  N13  N  NH1   0  -0.751   0.9270   0.5673  -0.1171
 GQN  C06  C  CR6   0  -0.084   4.5503  -0.1791  -0.4185
 GQN  C07  C  C     0   0.504   5.3902  -1.3029  -0.9167
 GQN  N09  N  NH1   0  -0.389   6.6312  -1.3543  -0.3770
 GQN  O10  O  OH1   0  -0.540   7.4101  -2.4402  -0.6515
 GQN  O08  O  O     0  -0.462   4.9956  -2.0923  -1.7560
 GQN  C05  C  CR16  0  -0.281   5.0824   1.0053   0.0756
 GQN  C04  C  CR16  0  -0.373   4.2500   2.0315   0.4959
 GQN  C03  C  CR6   0   0.350   2.8700   1.8773   0.4459
 GQN  O02  O  O2    0  -0.465   1.9855   2.8023   0.8387
 GQN  C01  C  CH3   0  -0.439   2.4605   4.0565   1.2974
 GQN  C27  C  CR16  0  -0.249  -2.0572  -1.2178   0.9311
 GQN  C26  C  CR16  0  -0.297  -3.4362  -1.1462   0.8573
 GQN  C19  C  CR6   0   0.089  -4.0635  -0.2800  -0.0408
 GQN  C18  C  CR16  0  -0.295  -3.2606   0.5118  -0.8627
 GQN  C20  C  CR6   0   0.088  -5.5352  -0.2071  -0.1219
 GQN  C25  C  CR16  0  -0.307  -6.3177  -0.2992   1.0306
 GQN  C24  C  CR16  0  -0.240  -7.7005  -0.2266   0.9552
 GQN  C23  C  CR16  0  -0.264  -8.3260  -0.0623  -0.2738
 GQN  C22  C  CR16  0  -0.239  -7.5581   0.0276  -1.4274
 GQN  C21  C  CR16  0  -0.308  -6.1752  -0.0432  -1.3518
 GQN  H1   H  HCR6  0   0.265  -1.2963   1.0740  -1.4490
 GQN  H2   H  HCR6  0   0.273   2.7501  -1.2228  -0.9227
 GQN  H3   H  HNH1  0   0.415   0.4155   1.4266  -0.2467
 GQN  H4   H  HNH1  0   0.416   6.8267  -0.9367   0.5220
 GQN  H5   H  HOH1  0   0.479   8.0808  -2.1328  -1.2741
 GQN  H6   H  HCR6  0   0.268   6.1521   1.1642   0.1176
 GQN  H7   H  HCR6  0   0.293   4.6940   2.9447   0.8664
 GQN  H8   H  HCH3  0   0.267   1.5805   4.6511   1.5261
 GQN  H9   H  HCH3  0   0.237   3.0620   3.9530   2.2031
 GQN  H10  H  HCH3  0   0.237   3.0489   4.5688   0.5330
 GQN  H11  H  HCR6  0   0.264  -1.5958  -1.9077   1.6252
 GQN  H12  H  HCR6  0   0.262  -4.0320  -1.7905   1.4912
 GQN  H13  H  HCR6  0   0.264  -3.7155   1.1960  -1.5677
 GQN  H14  H  HCR6  0   0.257  -5.8440  -0.4102   1.9982
 GQN  H15  H  HCR6  0   0.260  -8.2914  -0.2923   1.8597
 GQN  H16  H  HCR6  0   0.260  -9.4051  -0.0069  -0.3322
 GQN  H17  H  HCR6  0   0.259  -8.0366   0.1482  -2.3906
 GQN  H18  H  HCR6  0   0.257  -5.5899   0.0077  -2.2616

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
 GQN  C04  C05  aromatic  1.387  0.020  1.387
 GQN  C04  C03  aromatic  1.390  0.020  1.390
 GQN  C05  C06  aromatic  1.389  0.020  1.389
 GQN  O02  C01  single    1.417  0.020  1.417
 GQN  O02  C03  single    1.339  0.020  1.339
 GQN  C03  C12  aromatic  1.408  0.020  1.408
 GQN  N09  O10  single    1.364  0.020  1.364
 GQN  N09  C07  single    1.354  0.020  1.354
 GQN  C06  C07  single    1.489  0.020  1.489
 GQN  C06  C11  aromatic  1.394  0.020  1.394
 GQN  C07  O08  double    1.218  0.020  1.218
 GQN  C12  C11  aromatic  1.382  0.020  1.382
 GQN  C12  N13  single    1.401  0.020  1.401
 GQN  O15  C14  double    1.218  0.020  1.218
 GQN  N13  C14  single    1.359  0.020  1.359
 GQN  C14  C16  single    1.491  0.020  1.491
 GQN  C16  C27  aromatic  1.393  0.020  1.393
 GQN  C16  C17  aromatic  1.393  0.020  1.393
 GQN  C27  C26  aromatic  1.383  0.020  1.383
 GQN  C17  C18  aromatic  1.385  0.020  1.385
 GQN  C26  C19  aromatic  1.397  0.020  1.397
 GQN  C18  C19  aromatic  1.395  0.020  1.395
 GQN  C19  C20  single    1.476  0.020  1.476
 GQN  C20  C21  aromatic  1.396  0.020  1.396
 GQN  C20  C25  aromatic  1.396  0.020  1.396
 GQN  C21  C22  aromatic  1.387  0.020  1.387
 GQN  C25  C24  aromatic  1.387  0.020  1.387
 GQN  C22  C23  aromatic  1.389  0.020  1.389
 GQN  C24  C23  aromatic  1.389  0.020  1.389
 GQN  C17  H1   single    0.930  0.020  1.080
 GQN  C11  H2   single    0.930  0.020  1.080
 GQN  N13  H3   single    0.860  0.020  1.020
 GQN  N09  H4   single    0.890  0.020  1.040
 GQN  O10  H5   single    0.850  0.020  0.980
 GQN  C05  H6   single    0.930  0.020  1.080
 GQN  C04  H7   single    0.930  0.020  1.080
 GQN  C01  H8   single    0.970  0.020  1.090
 GQN  C01  H9   single    0.970  0.020  1.090
 GQN  C01  H10  single    0.970  0.020  1.090
 GQN  C27  H11  single    0.930  0.020  1.080
 GQN  C26  H12  single    0.930  0.020  1.080
 GQN  C18  H13  single    0.930  0.020  1.080
 GQN  C25  H14  single    0.930  0.020  1.080
 GQN  C24  H15  single    0.930  0.020  1.080
 GQN  C23  H16  single    0.930  0.020  1.080
 GQN  C22  H17  single    0.930  0.020  1.080
 GQN  C21  H18  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
 GQN  H1   C17  C18  118.43  3.000
 GQN  H1   C17  C16  121.07  3.000
 GQN  C18  C17  C16  120.49  3.000
 GQN  C27  C16  C14  118.11  3.000
 GQN  C27  C16  C17  118.79  3.000
 GQN  C14  C16  C17  123.07  3.000
 GQN  N13  C14  O15  123.32  3.000
 GQN  N13  C14  C16  115.23  3.000
 GQN  O15  C14  C16  121.46  3.000
 GQN  C03  C12  N13  118.14  3.000
 GQN  N13  C12  C11  122.32  3.000
 GQN  C03  C12  C11  119.52  3.000
 GQN  H2   C11  C06  119.33  3.000
 GQN  H2   C11  C12  119.76  3.000
 GQN  C06  C11  C12  120.91  3.000
 GQN  H3   N13  C12  116.15  3.000
 GQN  H3   N13  C14  117.50  3.000
 GQN  C12  N13  C14  124.99  3.000
 GQN  C05  C06  C07  123.12  3.000
 GQN  C07  C06  C11  117.66  3.000
 GQN  C05  C06  C11  119.18  3.000
 GQN  O08  C07  N09  123.16  3.000
 GQN  O08  C07  C06  122.48  3.000
 GQN  N09  C07  C06  114.35  3.000
 GQN  H4   N09  O10  113.42  3.000
 GQN  H4   N09  C07  121.08  3.000
 GQN  O10  N09  C07  118.24  3.000
 GQN  H5   O10  N09  105.84  3.000
 GQN  H6   C05  C04  118.23  3.000
 GQN  H6   C05  C06  121.17  3.000
 GQN  C04  C05  C06  120.59  3.000
 GQN  H7   C04  C03  120.94  3.000
 GQN  H7   C04  C05  118.85  3.000
 GQN  C03  C04  C05  120.21  3.000
 GQN  O02  C03  C04  124.67  3.000
 GQN  O02  C03  C12  115.77  3.000
 GQN  C04  C03  C12  119.56  3.000
 GQN  C01  O02  C03  119.01  3.000
 GQN  H10  C01  H9   109.15  3.000
 GQN  H10  C01  H8   109.08  3.000
 GQN  H9   C01  H8   108.87  3.000
 GQN  H10  C01  O02  111.66  3.000
 GQN  H9   C01  O02  111.66  3.000
 GQN  H8   C01  O02  106.32  3.000
 GQN  H11  C27  C26  119.50  3.000
 GQN  H11  C27  C16  119.91  3.000
 GQN  C26  C27  C16  120.58  3.000
 GQN  H12  C26  C19  119.90  3.000
 GQN  H12  C26  C27  119.13  3.000
 GQN  C19  C26  C27  120.95  3.000
 GQN  C20  C19  C18  120.89  3.000
 GQN  C20  C19  C26  120.93  3.000
 GQN  C18  C19  C26  118.18  3.000
 GQN  H13  C18  C19  120.03  3.000
 GQN  H13  C18  C17  118.98  3.000
 GQN  C19  C18  C17  120.98  3.000
 GQN  C21  C20  C25  118.56  3.000
 GQN  C25  C20  C19  120.69  3.000
 GQN  C21  C20  C19  120.76  3.000
 GQN  H14  C25  C24  119.34  3.000
 GQN  H14  C25  C20  119.94  3.000
 GQN  C24  C25  C20  120.71  3.000
 GQN  H15  C24  C23  120.06  3.000
 GQN  H15  C24  C25  119.72  3.000
 GQN  C23  C24  C25  120.22  3.000
 GQN  H16  C23  C22  120.21  3.000
 GQN  H16  C23  C24  120.20  3.000
 GQN  C22  C23  C24  119.59  3.000
 GQN  H17  C22  C21  119.67  3.000
 GQN  H17  C22  C23  120.14  3.000
 GQN  C21  C22  C23  120.19  3.000
 GQN  H18  C21  C22  119.39  3.000
 GQN  H18  C21  C20  119.86  3.000
 GQN  C22  C21  C20  120.74  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
 GQN  CONST_01  C26  C27  C16  C17     0.00   0.0  0
 GQN  CONST_02  C26  C19  C18  C17     0.00   0.0  0
 GQN  CONST_03  C20  C19  C18  C17   180.00   0.0  0
 GQN  CONST_04  C19  C26  C27  C16     0.00   0.0  0
 GQN  CONST_05  C19  C18  C17  C16     0.00   0.0  0
 GQN  CONST_06  C05  C04  C03  C12     0.00   0.0  0
 GQN  CONST_07  C05  C06  C11  C12     0.00   0.0  0
 GQN  CONST_08  C04  C05  C06  C11     0.00   0.0  0
 GQN  CONST_09  C04  C03  C12  C11     0.00   0.0  0
 GQN  CONST_10  C03  C04  C05  C06     0.00   0.0  0
 GQN  CONST_11  C03  C12  C11  C06     0.00   0.0  0
 GQN  CONST_12  C18  C17  C16  C27     0.00   0.0  0
 GQN  CONST_13  C18  C19  C26  C27     0.00   0.0  0
 GQN  CONST_14  C20  C19  C26  C27   180.00   0.0  0
 GQN  CONST_17  C22  C21  C20  C19   180.00   0.0  0
 GQN  CONST_18  C24  C25  C20  C19   180.00   0.0  0
 GQN  CONST_21  C23  C22  C21  C20     0.00   0.0  0
 GQN  CONST_22  C23  C24  C25  C20     0.00   0.0  0
 GQN  CONST_23  C22  C21  C20  C25     0.00   0.0  0
 GQN  CONST_24  C22  C23  C24  C25     0.00   0.0  0
 GQN  CONST_25  C21  C20  C25  C24     0.00   0.0  0
 GQN  CONST_26  C21  C22  C23  C24     0.00   0.0  0
 GQN  CONST_27  C26  C27  C16  C14   180.00   0.0  0
 GQN  CONST_28  C18  C17  C16  C14   180.00   0.0  0
 GQN  CONST_29  C07  C06  C11  C12   180.00   0.0  0
 GQN  CONST_30  O02  C03  C12  C11   180.00   0.0  0
 GQN  CONST_31  C04  C03  C12  N13   180.00   0.0  0
 GQN  CONST_32  C06  C11  C12  N13   180.00   0.0  0
 GQN  CONST_33  C04  C05  C06  C07   180.00   0.0  0
 GQN  CONST_34  O02  C03  C04  C05   180.00   0.0  0
 GQN  CONST_35  H11  C27  C16  C17   180.00   0.0  0
 GQN  CONST_36  H12  C26  C27  C16   180.00   0.0  0
 GQN  CONST_37  H13  C18  C17  C16   180.00   0.0  0
 GQN  CONST_38  H7   C04  C03  C12   180.00   0.0  0
 GQN  CONST_39  H6   C05  C06  C11   180.00   0.0  0
 GQN  CONST_40  H2   C11  C06  C05   180.00   0.0  0
 GQN  CONST_41  H1   C17  C16  C27   180.00   0.0  0
 GQN  CONST_42  H18  C21  C20  C19     0.00   0.0  0
 GQN  CONST_43  H14  C25  C20  C19     0.00   0.0  0
 GQN  CONST_44  H17  C22  C21  C20   180.00   0.0  0
 GQN  CONST_45  H15  C24  C25  C20   180.00   0.0  0
 GQN  CONST_46  H16  C23  C24  C25   180.00   0.0  0
 GQN  CONST_47  C12  N13  C14  C16   180.00   0.0  0
 GQN  CONST_51  O15  C14  N13  C12     0.00   0.0  0
 GQN  CONST_52  O10  N09  C07  C06   180.00   0.0  0
 GQN  CONST_54  O08  C07  N09  O10     0.00   0.0  0
 GQN  Var_01    O15  C14  C16  C17  -153.56  30.0  2
 GQN  Var_02    N09  C07  C06  C11  -156.25  30.0  2
 GQN  Var_03    H8   C01  O02  C03   178.07  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
 GQN  plan-1  C17  0.020
 GQN  plan-1  C16  0.020
 GQN  plan-1  C14  0.020
 GQN  plan-1  C27  0.020
 GQN  plan-1  C26  0.020
 GQN  plan-1  C19  0.020
 GQN  plan-1  C18  0.020
 GQN  plan-1  C20  0.020
 GQN  plan-1  H1   0.020
 GQN  plan-1  H11  0.020
 GQN  plan-1  H12  0.020
 GQN  plan-1  H13  0.020
 GQN  plan-2  C12  0.020
 GQN  plan-2  C11  0.020
 GQN  plan-2  N13  0.020
 GQN  plan-2  C06  0.020
 GQN  plan-2  C07  0.020
 GQN  plan-2  C05  0.020
 GQN  plan-2  C04  0.020
 GQN  plan-2  C03  0.020
 GQN  plan-2  O02  0.020
 GQN  plan-2  H2   0.020
 GQN  plan-2  H6   0.020
 GQN  plan-2  H7   0.020
 GQN  plan-3  C19  0.020
 GQN  plan-3  C20  0.020
 GQN  plan-3  C25  0.020
 GQN  plan-3  C24  0.020
 GQN  plan-3  C23  0.020
 GQN  plan-3  C22  0.020
 GQN  plan-3  C21  0.020
 GQN  plan-3  H14  0.020
 GQN  plan-3  H15  0.020
 GQN  plan-3  H16  0.020
 GQN  plan-3  H17  0.020
 GQN  plan-3  H18  0.020
 GQN  plan-4  C16  0.020
 GQN  plan-4  C14  0.020
 GQN  plan-4  C12  0.020
 GQN  plan-4  O15  0.020
 GQN  plan-4  N13  0.020
 GQN  plan-4  H3   0.020
 GQN  plan-5  C06  0.020
 GQN  plan-5  C07  0.020
 GQN  plan-5  N09  0.020
 GQN  plan-5  O10  0.020
 GQN  plan-5  O08  0.020
 GQN  plan-5  H4   0.020

