# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 17:09:50 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(cc(cc1C(C)(C)C)C2=CC=CNC2=O)C3=Cc4ccc(N[S](C)(=O)=O)cc4C(=O)O3
#
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
 2AY  2AY  N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide  ligand  61  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2AY
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
 2AY  N1   N  NC1   0  -0.822   6.1427  -1.0132   0.6612
 2AY  S2   S  S     0   1.317   7.3168  -0.4485  -0.3821
 2AY  O3   O  OS    0  -0.659   8.5824  -0.7307   0.2703
 2AY  O4   O  OS    0  -0.651   7.0347  -1.0095  -1.6914
 2AY  C5   C  CH3   0  -0.794   7.0889   1.3109  -0.4701
 2AY  C6   C  CR6   0   0.288   4.7764  -0.8875   0.3177
 2AY  C7   C  CR16  0  -0.229   4.2370  -1.6808  -0.7040
 2AY  C8   C  CR16  0  -0.327   2.9037  -1.5830  -1.0310
 2AY  C9   C  CR66  0   0.264   2.0596  -0.7152  -0.3285
 2AY  C10  C  CR16  0  -0.441   0.6614  -0.5898  -0.6195
 2AY  C11  C  CR6   0   0.336  -0.0989   0.2393   0.1092
 2AY  O12  O  O     0  -0.448   0.4313   0.9782   1.1189
 2AY  C13  C  CR6   0   0.557   1.7403   0.9614   1.4617
 2AY  O14  O  O     0  -0.415   2.0893   1.6798   2.3625
 2AY  C15  C  CR66  0  -0.189   2.6021   0.0575   0.7051
 2AY  C16  C  CR16  0  -0.313   3.9592  -0.0181   1.0150
 2AY  C17  C  CR6   0  -0.012  -1.5487   0.4118  -0.0542
 2AY  C18  C  CR6   0   0.285  -2.1469   1.6796  -0.1062
 2AY  C19  C  CR6   0   0.112  -3.5424   1.8098  -0.1753
 2AY  C20  C  CR16  0  -0.403  -4.2786   0.6288  -0.2484
 2AY  C21  C  CR6   0   0.163  -3.7057  -0.6413  -0.2599
 2AY  C22  C  CR16  0  -0.362  -2.3271  -0.7366  -0.1364
 2AY  C23  C  CR6   0  -0.193  -4.5641  -1.8296  -0.4134
 2AY  C24  C  CR6   0   0.521  -4.3444  -2.9833   0.4383
 2AY  O25  O  O     0  -0.493  -3.4794  -3.0808   1.3045
 2AY  N26  N  NR16  0  -0.655  -5.2225  -4.0250   0.2186
 2AY  C28  C  CR16  0   0.049  -6.2228  -4.0383  -0.6892
 2AY  C29  C  CR16  0  -0.384  -6.4360  -2.9612  -1.4848
 2AY  C30  C  CR16  0  -0.165  -5.5802  -1.8491  -1.3294
 2AY  C31  C  CT    0  -0.145  -4.2509   3.1697  -0.1330
 2AY  C32  C  CH3   0  -0.650  -3.8167   4.0705  -1.2997
 2AY  C33  C  CH3   0  -0.678  -5.7728   3.0134  -0.2377
 2AY  C34  C  CH3   0  -0.639  -3.9620   3.8677   1.2042
 2AY  O35  O  O2    0  -0.482  -1.3632   2.7877  -0.0613
 2AY  C36  C  CH3   0  -0.430  -0.5647   3.0421  -1.2106
 2AY  H1   H  HNC1  0   0.426   6.3545  -0.7735   1.6249
 2AY  H2   H  HCH3  0   0.299   7.2546   1.7432   0.5140
 2AY  H3   H  HCH3  0   0.313   7.8166   1.7043  -1.1780
 2AY  H4   H  HCH3  0   0.293   6.0821   1.5313  -0.8184
 2AY  H5   H  HCR6  0   0.284   4.8667  -2.3873  -1.2247
 2AY  H6   H  HCR6  0   0.273   2.4976  -2.1973  -1.8241
 2AY  H7   H  HCR6  0   0.287   0.2183  -1.1514  -1.4294
 2AY  H8   H  HCR6  0   0.285   4.3686   0.5957   1.8076
 2AY  H9   H  HCR6  0   0.261  -5.3564   0.6817  -0.2920
 2AY  H10  H  HCR6  0   0.264  -1.8423  -1.7016  -0.0981
 2AY  H11  H  HNR6  0   0.424  -5.0947  -4.8415   0.8016
 2AY  H12  H  HCR6  0   0.313  -6.8139  -4.9411  -0.7299
 2AY  H13  H  HCR6  0   0.278  -7.2296  -2.9641  -2.2153
 2AY  H14  H  HCR6  0   0.275  -5.7298  -0.9869  -1.9688
 2AY  H15  H  HCH3  0   0.229  -4.4779   4.9376  -1.3552
 2AY  H16  H  HCH3  0   0.246  -2.8043   4.4491  -1.1870
 2AY  H17  H  HCH3  0   0.227  -3.8838   3.5452  -2.2542
 2AY  H18  H  HCH3  0   0.242  -6.2326   4.0010  -0.1881
 2AY  H19  H  HCH3  0   0.233  -6.0797   2.5577  -1.1812
 2AY  H20  H  HCH3  0   0.233  -6.1905   2.4245   0.5805
 2AY  H21  H  HCH3  0   0.225  -4.3236   3.2689   2.0425
 2AY  H22  H  HCH3  0   0.240  -2.9020   4.0605   1.3546
 2AY  H23  H  HCH3  0   0.224  -4.4830   4.8270   1.2373
 2AY  H24  H  HCH3  0   0.232   0.2371   2.3114  -1.3394
 2AY  H25  H  HCH3  0   0.230  -1.1663   3.0576  -2.1218
 2AY  H26  H  HCH3  0   0.251  -0.1155   4.0226  -1.0688

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
 2AY  C32  C31  single    1.537  0.020  1.537
 2AY  C29  C28  double    1.356  0.020  1.356
 2AY  C29  C30  single    1.412  0.020  1.412
 2AY  C28  N26  single    1.351  0.020  1.351
 2AY  C30  C23  double    1.368  0.020  1.368
 2AY  N26  C24  single    1.380  0.020  1.380
 2AY  C31  C33  single    1.534  0.020  1.534
 2AY  C31  C34  single    1.536  0.020  1.536
 2AY  C31  C19  single    1.534  0.020  1.534
 2AY  C23  C24  single    1.451  0.020  1.451
 2AY  C23  C21  single    1.474  0.020  1.474
 2AY  C20  C19  aromatic  1.394  0.020  1.394
 2AY  C20  C21  aromatic  1.393  0.020  1.393
 2AY  C24  O25  double    1.228  0.020  1.228
 2AY  C19  C18  aromatic  1.403  0.020  1.403
 2AY  C21  C22  aromatic  1.387  0.020  1.387
 2AY  C18  O35  single    1.358  0.020  1.358
 2AY  C18  C17  aromatic  1.403  0.020  1.403
 2AY  C22  C17  aromatic  1.390  0.020  1.390
 2AY  O35  C36  single    1.422  0.020  1.422
 2AY  C17  C11  single    1.469  0.020  1.469
 2AY  C11  O12  single    1.359  0.020  1.359
 2AY  C11  C10  double    1.340  0.020  1.340
 2AY  O12  C13  single    1.353  0.020  1.353
 2AY  C10  C9   single    1.434  0.020  1.434
 2AY  C13  O14  double    1.204  0.020  1.204
 2AY  C13  C15  single    1.460  0.020  1.460
 2AY  C9   C15  aromatic  1.400  0.020  1.400
 2AY  C9   C8   aromatic  1.400  0.020  1.400
 2AY  C15  C16  aromatic  1.394  0.020  1.394
 2AY  C8   C7   aromatic  1.376  0.020  1.376
 2AY  C16  C6   aromatic  1.382  0.020  1.382
 2AY  C7   C6   aromatic  1.401  0.020  1.401
 2AY  C6   N1   single    1.414  0.020  1.414
 2AY  N1   S2   single    1.669  0.020  1.669
 2AY  O4   S2   double    1.452  0.020  1.452
 2AY  C5   S2   single    1.776  0.020  1.776
 2AY  S2   O3   double    1.452  0.020  1.452
 2AY  N1   H1   single    0.890  0.020  1.040
 2AY  C5   H2   single    0.970  0.020  1.090
 2AY  C5   H3   single    0.970  0.020  1.090
 2AY  C5   H4   single    0.970  0.020  1.090
 2AY  C7   H5   single    0.930  0.020  1.080
 2AY  C8   H6   single    0.930  0.020  1.080
 2AY  C10  H7   single    0.930  0.020  1.080
 2AY  C16  H8   single    0.930  0.020  1.080
 2AY  C20  H9   single    0.930  0.020  1.080
 2AY  C22  H10  single    0.930  0.020  1.080
 2AY  N26  H11  single    0.860  0.020  1.020
 2AY  C28  H12  single    0.930  0.020  1.080
 2AY  C29  H13  single    0.930  0.020  1.080
 2AY  C30  H14  single    0.930  0.020  1.080
 2AY  C32  H15  single    0.970  0.020  1.090
 2AY  C32  H16  single    0.970  0.020  1.090
 2AY  C32  H17  single    0.970  0.020  1.090
 2AY  C33  H18  single    0.970  0.020  1.090
 2AY  C33  H19  single    0.970  0.020  1.090
 2AY  C33  H20  single    0.970  0.020  1.090
 2AY  C34  H21  single    0.970  0.020  1.090
 2AY  C34  H22  single    0.970  0.020  1.090
 2AY  C34  H23  single    0.970  0.020  1.090
 2AY  C36  H24  single    0.970  0.020  1.090
 2AY  C36  H25  single    0.970  0.020  1.090
 2AY  C36  H26  single    0.970  0.020  1.090

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
 2AY  H1   N1   C6   114.26  3.000
 2AY  H1   N1   S2   111.51  3.000
 2AY  C6   N1   S2   119.84  3.000
 2AY  C5   S2   O4   108.25  3.000
 2AY  C5   S2   O3   109.07  3.000
 2AY  O4   S2   O3   119.96  3.000
 2AY  O3   S2   N1   105.46  3.000
 2AY  C5   S2   N1   106.01  3.000
 2AY  O4   S2   N1   107.23  3.000
 2AY  H4   C5   H3   109.71  3.000
 2AY  H4   C5   H2   110.50  3.000
 2AY  H3   C5   H2   110.05  3.000
 2AY  H4   C5   S2   109.59  3.000
 2AY  H3   C5   S2   107.71  3.000
 2AY  H2   C5   S2   109.23  3.000
 2AY  C16  C6   C7   119.76  3.000
 2AY  C7   C6   N1   119.90  3.000
 2AY  C16  C6   N1   120.30  3.000
 2AY  H5   C7   C8   119.78  3.000
 2AY  H5   C7   C6   119.82  3.000
 2AY  C8   C7   C6   120.39  3.000
 2AY  H6   C8   C9   119.56  3.000
 2AY  H6   C8   C7   119.83  3.000
 2AY  C9   C8   C7   120.60  3.000
 2AY  C15  C9   C10  118.65  3.000
 2AY  C15  C9   C8   118.63  3.000
 2AY  C10  C9   C8   122.72  3.000
 2AY  H7   C10  C11  119.76  3.000
 2AY  H7   C10  C9   120.43  3.000
 2AY  C11  C10  C9   119.80  3.000
 2AY  C17  C11  O12  113.81  3.000
 2AY  O12  C11  C10  121.26  3.000
 2AY  C17  C11  C10  124.89  3.000
 2AY  C13  O12  C11  123.98  3.000
 2AY  C15  C13  O14  125.88  3.000
 2AY  C15  C13  O12  116.57  3.000
 2AY  O14  C13  O12  117.55  3.000
 2AY  C16  C15  C13  119.53  3.000
 2AY  C16  C15  C9   120.76  3.000
 2AY  C13  C15  C9   119.71  3.000
 2AY  H8   C16  C15  120.00  3.000
 2AY  H8   C16  C6   120.16  3.000
 2AY  C15  C16  C6   119.84  3.000
 2AY  C22  C17  C18  120.38  3.000
 2AY  C22  C17  C11  117.53  3.000
 2AY  C18  C17  C11  122.08  3.000
 2AY  O35  C18  C19  119.99  3.000
 2AY  O35  C18  C17  119.35  3.000
 2AY  C19  C18  C17  120.65  3.000
 2AY  C31  C19  C20  120.58  3.000
 2AY  C20  C19  C18  116.70  3.000
 2AY  C31  C19  C18  122.70  3.000
 2AY  H9   C20  C21  117.04  3.000
 2AY  H9   C20  C19  119.20  3.000
 2AY  C21  C20  C19  123.76  3.000
 2AY  C23  C21  C22  122.18  3.000
 2AY  C22  C21  C20  118.06  3.000
 2AY  C23  C21  C20  119.76  3.000
 2AY  H10  C22  C21  120.68  3.000
 2AY  H10  C22  C17  118.98  3.000
 2AY  C21  C22  C17  120.34  3.000
 2AY  C30  C23  C24  119.62  3.000
 2AY  C24  C23  C21  119.46  3.000
 2AY  C30  C23  C21  120.91  3.000
 2AY  N26  C24  O25  120.04  3.000
 2AY  O25  C24  C23  125.72  3.000
 2AY  N26  C24  C23  114.23  3.000
 2AY  H11  N26  C28  118.22  3.000
 2AY  H11  N26  C24  115.93  3.000
 2AY  C28  N26  C24  125.85  3.000
 2AY  H12  C28  C29  123.77  3.000
 2AY  H12  C28  N26  116.04  3.000
 2AY  C29  C28  N26  120.19  3.000
 2AY  H13  C29  C30  121.51  3.000
 2AY  H13  C29  C28  120.73  3.000
 2AY  C30  C29  C28  117.76  3.000
 2AY  H14  C30  C29  118.56  3.000
 2AY  H14  C30  C23  119.09  3.000
 2AY  C29  C30  C23  122.35  3.000
 2AY  C34  C31  C33  107.00  3.000
 2AY  C34  C31  C32  109.97  3.000
 2AY  C33  C31  C32  106.75  3.000
 2AY  C34  C31  C19  109.88  3.000
 2AY  C33  C31  C19  111.48  3.000
 2AY  C32  C31  C19  111.61  3.000
 2AY  H17  C32  H16  108.40  3.000
 2AY  H17  C32  H15  107.49  3.000
 2AY  H16  C32  H15  107.03  3.000
 2AY  H17  C32  C31  111.37  3.000
 2AY  H16  C32  C31  112.87  3.000
 2AY  H15  C32  C31  109.45  3.000
 2AY  H20  C33  H19  108.37  3.000
 2AY  H20  C33  H18  107.05  3.000
 2AY  H19  C33  H18  107.39  3.000
 2AY  H20  C33  C31  112.56  3.000
 2AY  H19  C33  C31  112.36  3.000
 2AY  H18  C33  C31  108.85  3.000
 2AY  H23  C34  H22  107.75  3.000
 2AY  H23  C34  H21  107.49  3.000
 2AY  H22  C34  H21  108.29  3.000
 2AY  H23  C34  C31  109.62  3.000
 2AY  H22  C34  C31  112.59  3.000
 2AY  H21  C34  C31  110.91  3.000
 2AY  C36  O35  C18  116.31  3.000
 2AY  H26  C36  H25  108.88  3.000
 2AY  H26  C36  H24  108.37  3.000
 2AY  H25  C36  H24  108.38  3.000
 2AY  H26  C36  O35  106.72  3.000
 2AY  H25  C36  O35  111.56  3.000
 2AY  H24  C36  O35  112.81  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
 2AY  CONST_01  C9   C15  C16  C6      0.00   0.0  0
 2AY  CONST_02  C9   C8   C7   C6      0.00   0.0  0
 2AY  CONST_03  C15  C9   C8   C7      0.00   0.0  0
 2AY  CONST_04  C15  C16  C6   C7      0.00   0.0  0
 2AY  CONST_05  C16  C15  C9   C8      0.00   0.0  0
 2AY  CONST_06  C16  C6   C7   C8      0.00   0.0  0
 2AY  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 2AY  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 2AY  CONST_09  C21  C20  C19  C18     0.00   0.0  0
 2AY  CONST_10  C21  C22  C17  C18     0.00   0.0  0
 2AY  CONST_11  C22  C21  C20  C19     0.00   0.0  0
 2AY  CONST_12  C22  C17  C18  C19     0.00   0.0  0
 2AY  CONST_13  C19  C18  C17  C11   180.00   0.0  0
 2AY  CONST_14  C21  C22  C17  C11   180.00   0.0  0
 2AY  CONST_15  C23  C21  C22  C17   180.00   0.0  0
 2AY  CONST_16  C23  C21  C20  C19   180.00   0.0  0
 2AY  CONST_17  C28  N26  C24  C23     0.00   0.0  0
 2AY  CONST_18  C15  C16  C6   N1    180.00   0.0  0
 2AY  CONST_19  C8   C7   C6   N1    180.00   0.0  0
 2AY  CONST_20  O35  C18  C17  C11     0.00   0.0  0
 2AY  CONST_21  C31  C19  C18  C17   180.00   0.0  0
 2AY  CONST_22  O35  C18  C19  C20   180.00   0.0  0
 2AY  CONST_23  C31  C19  C20  C21   180.00   0.0  0
 2AY  CONST_24  O35  C18  C17  C22   180.00   0.0  0
 2AY  CONST_25  C28  N26  C24  O25   180.00   0.0  0
 2AY  CONST_26  H6   C8   C7   C6    180.00   0.0  0
 2AY  CONST_27  H8   C16  C6   C7    180.00   0.0  0
 2AY  CONST_28  H5   C7   C8   C9    180.00   0.0  0
 2AY  CONST_29  H10  C22  C17  C11     0.00   0.0  0
 2AY  CONST_30  H9   C20  C19  C18   180.00   0.0  0
 2AY  CONST_31  H11  N26  C24  C23   180.00   0.0  0
 2AY  Var_01    C11  C10  C9   C8    178.60  30.0  1
 2AY  Var_02    C17  C11  C10  C9   -177.30  30.0  1
 2AY  Var_03    O12  C13  C15  C9      1.05  30.0  1
 2AY  Var_04    C18  C17  C11  C10  -133.34  30.0  2
 2AY  Var_05    C15  C13  O12  C11    -1.69  30.0  1
 2AY  Var_06    C30  C23  C21  C20    43.33  30.0  3
 2AY  Var_07    C32  C31  C19  C18    60.26  30.0  3
 2AY  Var_08    C6   N1   S2   O3    179.92  30.0  1
 2AY  Var_09    H24  C36  O35  C18   -68.86  30.0  3
 2AY  Var_10    H15  C32  C31  C19   168.71  30.0  3
 2AY  Var_11    H18  C33  C31  C19   179.15  30.0  3
 2AY  Var_12    H21  C34  C31  C19   -60.43  30.0  3
 2AY  Var_13    H2   C5   S2   N1     62.80  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
 2AY  plan-1  C11  0.020
 2AY  plan-1  C17  0.020
 2AY  plan-1  C18  0.020
 2AY  plan-1  C19  0.020
 2AY  plan-1  C20  0.020
 2AY  plan-1  C21  0.020
 2AY  plan-1  C22  0.020
 2AY  plan-1  C23  0.020
 2AY  plan-1  C31  0.020
 2AY  plan-1  O35  0.020
 2AY  plan-1  H9   0.020
 2AY  plan-1  H10  0.020
 2AY  plan-2  C21  0.020
 2AY  plan-2  C23  0.020
 2AY  plan-2  C24  0.020
 2AY  plan-2  O25  0.020
 2AY  plan-2  N26  0.020
 2AY  plan-2  C28  0.020
 2AY  plan-2  C29  0.020
 2AY  plan-2  C30  0.020
 2AY  plan-2  H11  0.020
 2AY  plan-2  H12  0.020
 2AY  plan-2  H13  0.020
 2AY  plan-2  H14  0.020
 2AY  plan-3  N1   0.020
 2AY  plan-3  C6   0.020
 2AY  plan-3  C7   0.020
 2AY  plan-3  C8   0.020
 2AY  plan-3  C9   0.020
 2AY  plan-3  C10  0.020
 2AY  plan-3  C13  0.020
 2AY  plan-3  C15  0.020
 2AY  plan-3  C16  0.020
 2AY  plan-3  H5   0.020
 2AY  plan-3  H6   0.020
 2AY  plan-3  H8   0.020
 2AY  plan-4  N1   0.020
 2AY  plan-4  S2   0.020
 2AY  plan-4  C6   0.020
 2AY  plan-4  H1   0.020
 2AY  plan-5  O12  0.020
 2AY  plan-5  C13  0.020
 2AY  plan-5  O14  0.020
 2AY  plan-5  C15  0.020

