# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:35:02 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=CC(=O)N(C)C=C1c2cc(N[S](C)(=O)=O)ccc2Oc3ccccc3
#
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
 87D  87D  N-[3-(4-methoxy-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-4-phenoxyphenyl]methanesulfonamide  ligand  48  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_87D
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
 87D  C4   C  CR16  0  -0.599  -3.5985  -1.0539  -0.2792
 87D  C5   C  CR6   0   0.568  -3.8653  -1.9021   0.8422
 87D  C7   C  CR6   0  -0.004   0.0954  -0.3480   0.1423
 87D  C10  C  CR6   0   0.311   0.3481   1.0244   0.1409
 87D  C13  C  CR6   0   0.281   2.4668  -0.7382  -0.1640
 87D  C17  C  CR6   0   0.366  -0.9371   2.9530  -0.3756
 87D  C20  C  CR16  0  -0.270  -1.5838   5.2255  -1.8382
 87D  C21  C  CR16  0  -0.249  -0.8709   4.1896  -2.4267
 87D  C22  C  CR16  0  -0.319  -0.5462   3.0488  -1.7060
 87D  C24  C  CH3   0  -0.440  -3.0436   0.6226  -2.4607
 87D  C28  C  CH3   0  -0.796   3.6659  -2.6459   2.2247
 87D  C19  C  CR16  0  -0.249  -1.9723   5.1138  -0.5096
 87D  C12  C  CR16  0  -0.258   2.6950   0.6323  -0.1922
 87D  C18  C  CR16  0  -0.337  -1.6481   3.9838   0.2265
 87D  C11  C  CR16  0  -0.310   1.6381   1.5102  -0.0241
 87D  C14  C  CR16  0  -0.337   1.1734  -1.2163   0.0057
 87D  C1   C  CR16  0   0.033  -1.5417  -1.6841   1.4019
 87D  C2   C  CR6   0  -0.157  -1.2680  -0.8685   0.3519
 87D  C3   C  CR6   0   0.514  -2.3484  -0.5589  -0.5303
 87D  N6   N  NR6   0  -0.518  -2.7694  -2.1918   1.6496
 87D  N16  N  NC1   0  -0.823   3.5473  -1.6411  -0.3381
 87D  O9   O  O     0  -0.523  -4.9656  -2.3757   1.1174
 87D  O26  O  OS    0  -0.655   5.0410  -0.5770   1.3787
 87D  O27  O  OS    0  -0.664   5.5869  -2.8419   0.4352
 87D  O15  O  O2    0  -0.504  -0.7021   1.8513   0.3959
 87D  O23  O  O2    0  -0.447  -2.0246   0.1964  -1.5723
 87D  S25  S  S     0   1.318   4.6072  -1.8862   0.9225
 87D  H30  H  HCR6  0   0.287  -4.4382  -0.8440  -0.9271
 87D  H31  H  HCH3  0   0.259  -3.3649  -4.0255   2.4862
 87D  H32  H  HCH3  0   0.256  -2.0395  -3.1990   3.3140
 87D  H33  H  HCH3  0   0.259  -3.6965  -2.6075   3.4915
 87D  H40  H  HCR6  0   0.255  -1.8356   6.1092  -2.4092
 87D  H41  H  HCR6  0   0.261  -0.5658   4.2620  -3.4625
 87D  H42  H  HCR6  0   0.280  -0.0026   2.2465  -2.1868
 87D  H43  H  HCH3  0   0.241  -3.5280  -0.2230  -2.9531
 87D  H44  H  HCH3  0   0.237  -3.7976   1.2205  -1.9450
 87D  H45  H  HCH3  0   0.264  -2.5555   1.2406  -3.2086
 87D  H48  H  HCH3  0   0.297   3.2960  -3.6095   1.8823
 87D  H47  H  HCH3  0   0.311   4.3270  -2.7812   3.0792
 87D  H46  H  HCH3  0   0.290   2.8365  -1.9990   2.5032
 87D  H39  H  HCR6  0   0.260  -2.5276   5.9129  -0.0361
 87D  H35  H  HCR6  0   0.275   3.6929   1.0162  -0.3478
 87D  H38  H  HCR6  0   0.267  -1.9469   3.8968   1.2636
 87D  H34  H  HCR6  0   0.287   1.8237   2.5766  -0.0205
 87D  H36  H  HCR6  0   0.273   0.9958  -2.2854   0.0114
 87D  H29  H  HCR6  0   0.305  -0.7687  -1.9529   2.1088
 87D  H37  H  HNC1  0   0.421   3.3009  -2.5142  -0.7943
 87D  C8   C  CH3   0  -0.519  -2.9854  -3.0558   2.8007

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
 87D  C4   C5   single    1.431  0.020  1.431
 87D  C4   C3   double    1.368  0.020  1.368
 87D  C5   N6   single    1.392  0.020  1.392
 87D  C5   O9   double    1.229  0.020  1.229
 87D  C7   C10  aromatic  1.395  0.020  1.395
 87D  C7   C14  aromatic  1.391  0.020  1.391
 87D  C7   C2   single    1.474  0.020  1.474
 87D  C8   N6   single    1.455  0.020  1.455
 87D  C10  C11  aromatic  1.388  0.020  1.388
 87D  C10  O15  single    1.361  0.020  1.361
 87D  C13  C12  aromatic  1.390  0.020  1.390
 87D  C13  C14  aromatic  1.389  0.020  1.389
 87D  C13  N16  single    1.419  0.020  1.419
 87D  C17  C22  aromatic  1.390  0.020  1.390
 87D  C17  C18  aromatic  1.389  0.020  1.389
 87D  C17  O15  single    1.365  0.020  1.365
 87D  C20  C21  aromatic  1.388  0.020  1.388
 87D  C20  C19  aromatic  1.389  0.020  1.389
 87D  C21  C22  aromatic  1.388  0.020  1.388
 87D  C24  O23  single    1.417  0.020  1.417
 87D  C28  S25  single    1.777  0.020  1.777
 87D  C19  C18  aromatic  1.387  0.020  1.387
 87D  C12  C11  aromatic  1.384  0.020  1.384
 87D  C1   C2   double    1.357  0.020  1.357
 87D  C1   N6   single    1.351  0.020  1.351
 87D  C2   C3   single    1.429  0.020  1.429
 87D  C3   O23  single    1.327  0.020  1.327
 87D  N16  S25  single    1.665  0.020  1.665
 87D  O26  S25  double    1.453  0.020  1.453
 87D  O27  S25  double    1.453  0.020  1.453
 87D  C4   H30  single    0.930  0.020  1.080
 87D  C8   H31  single    0.970  0.020  1.090
 87D  C8   H32  single    0.970  0.020  1.090
 87D  C8   H33  single    0.970  0.020  1.090
 87D  C20  H40  single    0.930  0.020  1.080
 87D  C21  H41  single    0.930  0.020  1.080
 87D  C22  H42  single    0.930  0.020  1.080
 87D  C24  H43  single    0.970  0.020  1.090
 87D  C24  H44  single    0.970  0.020  1.090
 87D  C24  H45  single    0.970  0.020  1.090
 87D  C28  H48  single    0.970  0.020  1.090
 87D  C28  H47  single    0.970  0.020  1.090
 87D  C28  H46  single    0.970  0.020  1.090
 87D  C19  H39  single    0.930  0.020  1.080
 87D  C12  H35  single    0.930  0.020  1.080
 87D  C18  H38  single    0.930  0.020  1.080
 87D  C11  H34  single    0.930  0.020  1.080
 87D  C14  H36  single    0.930  0.020  1.080
 87D  C1   H29  single    0.930  0.020  1.080
 87D  N16  H37  single    0.890  0.020  1.040

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
 87D  H30  C4   C3   121.98  3.000
 87D  H30  C4   C5   116.09  3.000
 87D  C3   C4   C5   121.92  3.000
 87D  O9   C5   N6   119.66  3.000
 87D  O9   C5   C4   124.80  3.000
 87D  N6   C5   C4   115.54  3.000
 87D  C2   C7   C14  120.68  3.000
 87D  C2   C7   C10  120.99  3.000
 87D  C14  C7   C10  118.26  3.000
 87D  O15  C10  C11  121.79  3.000
 87D  O15  C10  C7   117.24  3.000
 87D  C11  C10  C7   120.83  3.000
 87D  N16  C13  C14  120.33  3.000
 87D  N16  C13  C12  120.00  3.000
 87D  C14  C13  C12  119.65  3.000
 87D  O15  C17  C18  116.22  3.000
 87D  O15  C17  C22  123.23  3.000
 87D  C18  C17  C22  120.51  3.000
 87D  H40  C20  C19  120.37  3.000
 87D  H40  C20  C21  120.35  3.000
 87D  C19  C20  C21  119.28  3.000
 87D  H41  C21  C22  119.08  3.000
 87D  H41  C21  C20  120.04  3.000
 87D  C22  C21  C20  120.89  3.000
 87D  H42  C22  C21  119.76  3.000
 87D  H42  C22  C17  121.04  3.000
 87D  C21  C22  C17  119.20  3.000
 87D  H45  C24  H44  108.90  3.000
 87D  H45  C24  H43  109.24  3.000
 87D  H44  C24  H43  109.31  3.000
 87D  H45  C24  O23  106.24  3.000
 87D  H44  C24  O23  111.42  3.000
 87D  H43  C24  O23  111.64  3.000
 87D  H46  C28  H47  109.63  3.000
 87D  H46  C28  H48  110.37  3.000
 87D  H47  C28  H48  110.09  3.000
 87D  H46  C28  S25  109.70  3.000
 87D  H47  C28  S25  107.85  3.000
 87D  H48  C28  S25  109.16  3.000
 87D  H39  C19  C18  119.30  3.000
 87D  H39  C19  C20  120.18  3.000
 87D  C18  C19  C20  120.52  3.000
 87D  H35  C12  C11  119.83  3.000
 87D  H35  C12  C13  120.33  3.000
 87D  C11  C12  C13  119.84  3.000
 87D  H38  C18  C19  120.62  3.000
 87D  H38  C18  C17  119.78  3.000
 87D  C19  C18  C17  119.60  3.000
 87D  H34  C11  C12  119.62  3.000
 87D  H34  C11  C10  120.24  3.000
 87D  C12  C11  C10  120.14  3.000
 87D  H36  C14  C13  119.52  3.000
 87D  H36  C14  C7   119.23  3.000
 87D  C13  C14  C7   121.24  3.000
 87D  H29  C1   N6   115.86  3.000
 87D  H29  C1   C2   120.72  3.000
 87D  N6   C1   C2   123.41  3.000
 87D  C3   C2   C1   117.09  3.000
 87D  C3   C2   C7   122.34  3.000
 87D  C1   C2   C7   120.57  3.000
 87D  O23  C3   C2   115.07  3.000
 87D  O23  C3   C4   124.97  3.000
 87D  C2   C3   C4   119.95  3.000
 87D  C1   N6   C8   120.19  3.000
 87D  C1   N6   C5   122.06  3.000
 87D  C8   N6   C5   117.75  3.000
 87D  H37  N16  S25  111.59  3.000
 87D  H37  N16  C13  114.67  3.000
 87D  S25  N16  C13  119.05  3.000
 87D  C17  O15  C10  121.15  3.000
 87D  C3   O23  C24  119.20  3.000
 87D  O27  S25  O26  119.79  3.000
 87D  O27  S25  N16  105.79  3.000
 87D  O26  S25  N16  107.17  3.000
 87D  O27  S25  C28  108.77  3.000
 87D  O26  S25  C28  108.26  3.000
 87D  N16  S25  C28  106.29  3.000
 87D  H33  C8   H32  108.88  3.000
 87D  H33  C8   H31  108.83  3.000
 87D  H32  C8   H31  108.85  3.000
 87D  H33  C8   N6   110.76  3.000
 87D  H32  C8   N6   108.84  3.000
 87D  H31  C8   N6   110.63  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
 87D  CONST_01  C12  C11  C10  C7      0.00   0.0  0
 87D  CONST_02  C12  C13  C14  C7      0.00   0.0  0
 87D  CONST_03  C13  C14  C7   C10     0.00   0.0  0
 87D  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 87D  CONST_05  C20  C21  C22  C17     0.00   0.0  0
 87D  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 87D  CONST_07  C18  C19  C20  C21     0.00   0.0  0
 87D  CONST_08  C18  C17  C22  C21     0.00   0.0  0
 87D  CONST_09  C19  C18  C17  C22     0.00   0.0  0
 87D  CONST_10  C19  C20  C21  C22     0.00   0.0  0
 87D  CONST_11  C14  C7   C10  C11     0.00   0.0  0
 87D  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 87D  CONST_13  C2   C7   C14  C13   180.00   0.0  0
 87D  CONST_14  C2   C7   C10  C11   180.00   0.0  0
 87D  CONST_15  C1   N6   C5   C4      0.00   0.0  0
 87D  CONST_16  N16  C13  C14  C7    180.00   0.0  0
 87D  CONST_17  O15  C17  C22  C21   180.00   0.0  0
 87D  CONST_18  O15  C17  C18  C19   180.00   0.0  0
 87D  CONST_19  O15  C10  C11  C12   180.00   0.0  0
 87D  CONST_20  N16  C13  C12  C11   180.00   0.0  0
 87D  CONST_21  O15  C10  C7   C14   180.00   0.0  0
 87D  CONST_22  O15  C10  C7   C2      0.00   0.0  0
 87D  CONST_23  C8   N6   C5   C4    180.00   0.0  0
 87D  CONST_24  O9   C5   N6   C1    180.00   0.0  0
 87D  CONST_25  H34  C11  C10  C7    180.00   0.0  0
 87D  CONST_26  H36  C14  C7   C10   180.00   0.0  0
 87D  CONST_27  H35  C12  C11  C10   180.00   0.0  0
 87D  CONST_28  H41  C21  C22  C17   180.00   0.0  0
 87D  CONST_29  H39  C19  C18  C17   180.00   0.0  0
 87D  CONST_30  H42  C22  C21  C20   180.00   0.0  0
 87D  CONST_31  H38  C18  C19  C20   180.00   0.0  0
 87D  CONST_32  H40  C20  C21  C22   180.00   0.0  0
 87D  CONST_35  O9   C5   N6   C8      0.00   0.0  0
 87D  Var_01    C1   C2   C7   C10  -119.76  30.0  2
 87D  Var_02    C22  C17  O15  C10    26.96  30.0  2
 87D  Var_03    C11  C10  O15  C17    50.57  30.0  2
 87D  Var_04    C2   C3   O23  C24  -176.28  30.0  2
 87D  Var_05    H31  C8   N6   C5     59.45  30.0  3
 87D  Var_06    C28  S25  N16  C13    64.79  30.0  3
 87D  Var_07    H43  C24  O23  C3    -62.49  30.0  3
 87D  Var_08    H48  C28  S25  N16    62.65  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
 87D  plan-1  C4   0.020
 87D  plan-1  C5   0.020
 87D  plan-1  C7   0.020
 87D  plan-1  C1   0.020
 87D  plan-1  C2   0.020
 87D  plan-1  C3   0.020
 87D  plan-1  N6   0.020
 87D  plan-1  O9   0.020
 87D  plan-1  O23  0.020
 87D  plan-1  H30  0.020
 87D  plan-1  H29  0.020
 87D  plan-1  C8   0.020
 87D  plan-2  C7   0.020
 87D  plan-2  C10  0.020
 87D  plan-2  C13  0.020
 87D  plan-2  C12  0.020
 87D  plan-2  C11  0.020
 87D  plan-2  C14  0.020
 87D  plan-2  C2   0.020
 87D  plan-2  N16  0.020
 87D  plan-2  O15  0.020
 87D  plan-2  H35  0.020
 87D  plan-2  H34  0.020
 87D  plan-2  H36  0.020
 87D  plan-3  C17  0.020
 87D  plan-3  C20  0.020
 87D  plan-3  C21  0.020
 87D  plan-3  C22  0.020
 87D  plan-3  C19  0.020
 87D  plan-3  C18  0.020
 87D  plan-3  O15  0.020
 87D  plan-3  H40  0.020
 87D  plan-3  H41  0.020
 87D  plan-3  H42  0.020
 87D  plan-3  H39  0.020
 87D  plan-3  H38  0.020
 87D  plan-4  C13  0.020
 87D  plan-4  N16  0.020
 87D  plan-4  S25  0.020
 87D  plan-4  H37  0.020

