# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 22:04:05 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)CCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3
#
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
 W32  W32  4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-[2-(methylsulfonyl)ethyl]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide  ligand  62  39  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W32
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
 W32  C1   C   CR16  0  -0.239  -6.0681  -2.7425   2.3181
 W32  C2   C   CR16  0  -0.284  -6.2245  -3.6731   1.3000
 W32  C3   C   CR16  0  -0.357  -1.5102   0.2136   0.5107
 W32  C4   C   CR16  0  -0.290  -5.7016  -1.4378   2.0306
 W32  C5   C   CR16  0  -0.334  -2.8081  -0.2581   0.5803
 W32  C6   C   CR16  0  -0.323  -5.6456  -1.9816  -0.3200
 W32  C7   C   CR16  0  -0.266  -2.3076   2.4159   0.0075
 W32  C8   C   CR16  0   0.078   0.5988   5.3548  -0.1600
 W32  C9   C   CR6   0  -0.148   2.1143   3.1474  -0.2467
 W32  C10  C   CR6   0  -0.189  -6.0114  -3.2887  -0.0166
 W32  C11  C   CR6   0   0.364  -1.2339   1.5518   0.2237
 W32  C12  C   CR6   0   0.323  -5.4972  -1.0697   0.7099
 W32  C13  C   CR6   0   0.416  -3.8788   0.5988   0.3653
 W32  C14  C   CR6   0  -0.124  -3.6023   1.9307   0.0794
 W32  C15  C   CR6   0   0.495   2.6772   4.4427  -0.3204
 W32  C16  C   CR6   0   0.537   0.7113   3.1123  -0.0415
 W32  C17  C   C1    0  -0.281   2.8346   1.9102  -0.4724
 W32  C18  C   C     0  -0.052   4.1176   1.6620  -0.1698
 W32  C19  C   C     0   0.546   4.6786   0.3594  -0.6350
 W32  C20  C   CH2   0  -0.589   4.9337   2.7019   0.5339
 W32  C21  C   CH2   0  -0.257   5.1599   3.9251  -0.3485
 W32  C22  C   CH3   0  -0.786   7.4397  -4.5974   0.9699
 W32  C23  C   CH2   0  -0.287   6.6873  -0.9789  -1.0034
 W32  C24  C   CH2   0  -0.616   6.6903  -2.0245   0.1129
 W32  C25  C   CT    0   1.055  -6.2053  -4.2556  -1.1438
 W32  N26  N   N     0  -0.479   1.8872   5.5397  -0.2851
 W32  N27  N   N     0  -0.497  -0.0431   4.2066  -0.0145
 W32  N28  N   NH1   0  -0.649   3.9748   4.7429  -0.4787
 W32  N30  N   NH1   0  -0.663   6.0191   0.2261  -0.5848
 W32  O31  O   O     0  -0.495   3.9658  -0.5382  -1.0695
 W32  O32  O   OS    0  -0.688   8.9708  -3.1475  -0.6200
 W32  O33  O   OS    0  -0.687   6.8396  -4.0800  -1.5489
 W32  O34  O   O2    0  -0.502  -5.1854   0.2308   0.4092
 W32  F35  F   F     0  -0.310  -5.2087  -4.1863  -2.0358
 W32  F36  F   F     0  -0.301  -6.2721  -5.5221  -0.7264
 W32  F37  F   F     0  -0.313  -7.3377  -4.0043  -1.8171
 W32  S38  S   S     0   1.187   7.5629  -3.4949  -0.4185
 W32  CL1  CL  CL    0  -0.104  -4.9196   3.0157  -0.1944
 W32  H1   H   HCR6  0   0.280  -6.2337  -3.0395   3.3444
 W32  H2   H   HCR6  0   0.278  -6.5128  -4.6844   1.5490
 W32  H3   H   HCR6  0   0.282  -0.6971  -0.4828   0.6772
 W32  H4   H   HCR6  0   0.288  -5.5824  -0.7101   2.8230
 W32  H5   H   HCR6  0   0.292  -2.9699  -1.3046   0.8009
 W32  H6   H   HCR6  0   0.293  -5.4762  -1.6624  -1.3410
 W32  H7   H   HCR6  0   0.308  -2.1422   3.4585  -0.2066
 W32  H8   H   HCR6  0   0.256  -0.0187   6.2478  -0.1599
 W32  H9   H   H     0   0.268   2.2838   1.1217  -0.9767
 W32  H10  H   HCH2  0   0.282   4.4214   3.0105   1.4494
 W32  H11  H   HCH2  0   0.266   5.9037   2.3322   0.8640
 W32  H12  H   HCH2  0   0.262   5.9304   4.5616   0.0880
 W32  H13  H   HCH2  0   0.244   5.5290   3.6052  -1.3262
 W32  H14  H   HCH3  0   0.296   6.3931  -4.8101   1.1743
 W32  H15  H   HCH3  0   0.312   7.9594  -5.5147   0.6954
 W32  H16  H   HCH3  0   0.296   7.9152  -4.1457   1.8372
 W32  H17  H   HCH2  0   0.280   7.7073  -0.7153  -1.2767
 W32  H18  H   HCH2  0   0.268   6.1958  -1.3764  -1.8900
 W32  H19  H   HCH2  0   0.306   7.1966  -1.6525   1.0049
 W32  H20  H   HCH2  0   0.306   5.6762  -2.3261   0.3773
 W32  H21  H   HNH1  0   0.398   4.1373   5.7358  -0.5437
 W32  H22  H   HNH1  0   0.423   0.7367   1.1336   0.3141
 W32  H23  H   HNH1  0   0.412   6.5918   0.9508  -0.1887
 W32  N29  N   NH1   0  -0.787   0.1123   1.9080   0.1557

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
 W32  C1   C2   aromatic  1.388  0.020  1.388
 W32  C1   C4   aromatic  1.385  0.020  1.385
 W32  F37  C25  single    1.341  0.020  1.341
 W32  C2   C10  aromatic  1.388  0.020  1.388
 W32  C4   C12  aromatic  1.386  0.020  1.386
 W32  C10  C25  single    1.498  0.020  1.498
 W32  C10  C6   aromatic  1.391  0.020  1.391
 W32  C12  C6   aromatic  1.384  0.020  1.384
 W32  C12  O34  single    1.371  0.020  1.371
 W32  C25  F36  single    1.335  0.020  1.335
 W32  C25  F35  single    1.339  0.020  1.339
 W32  O34  C13  single    1.358  0.020  1.358
 W32  CL1  C14  single    1.728  0.020  1.728
 W32  C13  C14  aromatic  1.390  0.020  1.390
 W32  C13  C5   aromatic  1.388  0.020  1.388
 W32  C14  C7   aromatic  1.384  0.020  1.384
 W32  C5   C3   aromatic  1.383  0.020  1.383
 W32  C7   C11  aromatic  1.395  0.020  1.395
 W32  C3   C11  aromatic  1.396  0.020  1.396
 W32  C11  N29  single    1.394  0.020  1.394
 W32  N29  C16  single    1.359  0.020  1.359
 W32  N27  C16  aromatic  1.329  0.020  1.329
 W32  N27  C8   aromatic  1.323  0.020  1.323
 W32  C16  C9   aromatic  1.418  0.020  1.418
 W32  C8   N26  aromatic  1.308  0.020  1.308
 W32  C9   C17  single    1.449  0.020  1.449
 W32  C9   C15  aromatic  1.414  0.020  1.414
 W32  N26  C15  aromatic  1.352  0.020  1.352
 W32  C17  C18  double    1.341  0.020  1.341
 W32  C15  N28  single    1.341  0.020  1.341
 W32  N30  C23  single    1.440  0.020  1.440
 W32  N30  C19  single    1.348  0.020  1.348
 W32  C23  C24  single    1.529  0.020  1.529
 W32  N28  C21  single    1.446  0.020  1.446
 W32  C18  C19  single    1.493  0.020  1.493
 W32  C18  C20  single    1.497  0.020  1.497
 W32  O32  S38  double    1.464  0.020  1.464
 W32  C19  O31  double    1.226  0.020  1.226
 W32  C24  S38  single    1.791  0.020  1.791
 W32  C21  C20  single    1.525  0.020  1.525
 W32  S38  O33  double    1.464  0.020  1.464
 W32  S38  C22  single    1.777  0.020  1.777
 W32  C1   H1   single    0.930  0.020  1.080
 W32  C2   H2   single    0.930  0.020  1.080
 W32  C3   H3   single    0.930  0.020  1.080
 W32  C4   H4   single    0.930  0.020  1.080
 W32  C5   H5   single    0.930  0.020  1.080
 W32  C6   H6   single    0.930  0.020  1.080
 W32  C7   H7   single    0.930  0.020  1.080
 W32  C8   H8   single    0.930  0.020  1.080
 W32  C17  H9   single    0.930  0.020  1.080
 W32  C20  H10  single    0.970  0.020  1.090
 W32  C20  H11  single    0.970  0.020  1.090
 W32  C21  H12  single    0.970  0.020  1.090
 W32  C21  H13  single    0.970  0.020  1.090
 W32  C22  H14  single    0.970  0.020  1.090
 W32  C22  H15  single    0.970  0.020  1.090
 W32  C22  H16  single    0.970  0.020  1.090
 W32  C23  H17  single    0.970  0.020  1.090
 W32  C23  H18  single    0.970  0.020  1.090
 W32  C24  H19  single    0.970  0.020  1.090
 W32  C24  H20  single    0.970  0.020  1.090
 W32  N28  H21  single    0.860  0.020  1.020
 W32  N29  H22  single    0.860  0.020  1.020
 W32  N30  H23  single    0.860  0.020  1.020

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
 W32  H1   C1   C4   119.75  3.000
 W32  H1   C1   C2   119.66  3.000
 W32  C4   C1   C2   120.60  3.000
 W32  H2   C2   C10  121.24  3.000
 W32  H2   C2   C1   119.24  3.000
 W32  C10  C2   C1   119.52  3.000
 W32  H3   C3   C11  119.94  3.000
 W32  H3   C3   C5   118.52  3.000
 W32  C11  C3   C5   121.53  3.000
 W32  H4   C4   C12  120.18  3.000
 W32  H4   C4   C1   120.69  3.000
 W32  C12  C4   C1   119.13  3.000
 W32  H5   C5   C13  120.90  3.000
 W32  H5   C5   C3   118.73  3.000
 W32  C13  C5   C3   120.38  3.000
 W32  H6   C6   C12  119.39  3.000
 W32  H6   C6   C10  121.58  3.000
 W32  C12  C6   C10  119.03  3.000
 W32  H7   C7   C14  119.55  3.000
 W32  H7   C7   C11  120.80  3.000
 W32  C14  C7   C11  119.64  3.000
 W32  H8   C8   N27  115.96  3.000
 W32  H8   C8   N26  116.36  3.000
 W32  N27  C8   N26  127.67  3.000
 W32  C17  C9   C16  119.54  3.000
 W32  C17  C9   C15  125.16  3.000
 W32  C16  C9   C15  115.09  3.000
 W32  C25  C10  C6   118.46  3.000
 W32  C6   C10  C2   120.50  3.000
 W32  C25  C10  C2   121.01  3.000
 W32  N29  C11  C7   125.27  3.000
 W32  N29  C11  C3   116.48  3.000
 W32  C7   C11  C3   118.24  3.000
 W32  O34  C12  C6   119.10  3.000
 W32  O34  C12  C4   119.64  3.000
 W32  C6   C12  C4   121.23  3.000
 W32  O34  C13  C14  117.24  3.000
 W32  C14  C13  C5   118.03  3.000
 W32  O34  C13  C5   124.73  3.000
 W32  CL1  C14  C13  118.85  3.000
 W32  C13  C14  C7   122.18  3.000
 W32  CL1  C14  C7   118.98  3.000
 W32  N28  C15  N26  112.75  3.000
 W32  N28  C15  C9   126.60  3.000
 W32  N26  C15  C9   120.60  3.000
 W32  N29  C16  N27  118.44  3.000
 W32  N27  C16  C9   122.94  3.000
 W32  N29  C16  C9   118.61  3.000
 W32  H9   C17  C18  117.10  3.000
 W32  H9   C17  C9   116.11  3.000
 W32  C18  C17  C9   126.74  3.000
 W32  C20  C18  C19  123.21  3.000
 W32  C20  C18  C17  119.92  3.000
 W32  C19  C18  C17  116.78  3.000
 W32  O31  C19  N30  121.27  3.000
 W32  O31  C19  C18  122.07  3.000
 W32  N30  C19  C18  116.64  3.000
 W32  H11  C20  H10  105.03  3.000
 W32  H11  C20  C21  108.39  3.000
 W32  H10  C20  C21  109.11  3.000
 W32  H11  C20  C18  113.08  3.000
 W32  H10  C20  C18  109.52  3.000
 W32  C21  C20  C18  111.46  3.000
 W32  H13  C21  H12  106.88  3.000
 W32  H13  C21  N28  111.22  3.000
 W32  H12  C21  N28  106.56  3.000
 W32  H13  C21  C20  109.45  3.000
 W32  H12  C21  C20  109.95  3.000
 W32  N28  C21  C20  112.59  3.000
 W32  H16  C22  H15  110.01  3.000
 W32  H16  C22  H14  110.62  3.000
 W32  H15  C22  H14  109.99  3.000
 W32  H16  C22  S38  109.57  3.000
 W32  H15  C22  S38  107.01  3.000
 W32  H14  C22  S38  109.57  3.000
 W32  H18  C23  H17  107.88  3.000
 W32  H18  C23  N30  109.43  3.000
 W32  H17  C23  N30  107.77  3.000
 W32  H18  C23  C24  110.22  3.000
 W32  H17  C23  C24  110.30  3.000
 W32  N30  C23  C24  111.15  3.000
 W32  H20  C24  H19  109.12  3.000
 W32  H20  C24  S38  107.34  3.000
 W32  H19  C24  S38  107.25  3.000
 W32  H20  C24  C23  111.36  3.000
 W32  H19  C24  C23  111.38  3.000
 W32  S38  C24  C23  110.23  3.000
 W32  F37  C25  F36  107.00  3.000
 W32  F36  C25  F35  107.13  3.000
 W32  F37  C25  F35  106.51  3.000
 W32  F35  C25  C10  111.81  3.000
 W32  F36  C25  C10  112.55  3.000
 W32  F37  C25  C10  111.48  3.000
 W32  C15  N26  C8   117.61  3.000
 W32  C16  N27  C8   115.89  3.000
 W32  H21  N28  C21  115.51  3.000
 W32  H21  N28  C15  112.58  3.000
 W32  C21  N28  C15  130.98  3.000
 W32  H23  N30  C23  116.97  3.000
 W32  H23  N30  C19  120.66  3.000
 W32  C23  N30  C19  122.23  3.000
 W32  C13  O34  C12  118.88  3.000
 W32  O33  S38  O32  117.62  3.000
 W32  O33  S38  C24  108.46  3.000
 W32  O32  S38  C24  108.34  3.000
 W32  O33  S38  C22  108.72  3.000
 W32  C24  S38  C22  104.11  3.000
 W32  O32  S38  C22  108.75  3.000
 W32  H22  N29  C16  115.51  3.000
 W32  H22  N29  C11  113.23  3.000
 W32  C16  N29  C11  131.21  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
 W32  CONST_01  C6   C10  C2   C1      0.00   0.0  0
 W32  CONST_02  C6   C12  C4   C1      0.00   0.0  0
 W32  CONST_03  C12  C4   C1   C2      0.00   0.0  0
 W32  CONST_04  C12  C6   C10  C2      0.00   0.0  0
 W32  CONST_05  C14  C13  C5   C3      0.00   0.0  0
 W32  CONST_06  C14  C7   C11  C3      0.00   0.0  0
 W32  CONST_07  C10  C2   C1   C4      0.00   0.0  0
 W32  CONST_08  C10  C6   C12  C4      0.00   0.0  0
 W32  CONST_09  C7   C14  C13  C5      0.00   0.0  0
 W32  CONST_10  C7   C11  C3   C5      0.00   0.0  0
 W32  CONST_11  C9   C16  N27  C8      0.00   0.0  0
 W32  CONST_12  C9   C15  N26  C8      0.00   0.0  0
 W32  CONST_13  C13  C14  C7   C11     0.00   0.0  0
 W32  CONST_14  C13  C5   C3   C11     0.00   0.0  0
 W32  CONST_15  N27  C16  C9   C15     0.00   0.0  0
 W32  CONST_16  N27  C8   N26  C15     0.00   0.0  0
 W32  CONST_17  N26  C8   N27  C16     0.00   0.0  0
 W32  CONST_18  N26  C15  C9   C16     0.00   0.0  0
 W32  CONST_19  C25  C10  C2   C1    180.00   0.0  0
 W32  CONST_20  O34  C12  C4   C1    180.00   0.0  0
 W32  CONST_21  O34  C13  C5   C3    180.00   0.0  0
 W32  CONST_22  CL1  C14  C13  C5    180.00   0.0  0
 W32  CONST_23  N29  C11  C3   C5    180.00   0.0  0
 W32  CONST_24  O34  C13  C14  C7    180.00   0.0  0
 W32  CONST_25  N29  C16  N27  C8    180.00   0.0  0
 W32  CONST_26  O34  C12  C6   C10   180.00   0.0  0
 W32  CONST_27  CL1  C14  C7   C11   180.00   0.0  0
 W32  CONST_28  C25  C10  C6   C12   180.00   0.0  0
 W32  CONST_29  N29  C11  C7   C14   180.00   0.0  0
 W32  CONST_30  N29  C16  C9   C15   180.00   0.0  0
 W32  CONST_31  N29  C16  C9   C17     0.00   0.0  0
 W32  CONST_32  H4   C4   C1   C2    180.00   0.0  0
 W32  CONST_33  H6   C6   C10  C2    180.00   0.0  0
 W32  CONST_34  H7   C7   C11  C3    180.00   0.0  0
 W32  CONST_35  H2   C2   C1   C4    180.00   0.0  0
 W32  CONST_36  H3   C3   C11  C7    180.00   0.0  0
 W32  CONST_37  H1   C1   C2   C10   180.00   0.0  0
 W32  CONST_38  H5   C5   C3   C11   180.00   0.0  0
 W32  CONST_39  H8   C8   N26  C15   180.00   0.0  0
 W32  CONST_40  C23  N30  C19  C18   180.00   0.0  0
 W32  CONST_41  H23  N30  C19  C18     0.00   0.0  0
 W32  CONST_42  O31  C19  N30  C23     0.00   0.0  0
 W32  Var_01    C20  C18  C17  C9      3.18  30.0  1
 W32  Var_02    C21  N28  C15  C9    -14.22  30.0  1
 W32  Var_03    C18  C17  C9   C15    33.86  30.0  1
 W32  Var_04    C20  C21  N28  C15   -22.65  30.0  1
 W32  Var_05    C21  C20  C18  C17   -66.66  30.0  1
 W32  Var_06    N28  C21  C20  C18    74.00  30.0  1
 W32  Var_07    C16  N29  C11  C3   -176.78  30.0  2
 W32  Var_08    C11  N29  C16  C9   -171.42  30.0  1
 W32  Var_09    C14  C13  O34  C12  -178.94  30.0  2
 W32  Var_10    F37  C25  C10  C2    105.25  30.0  2
 W32  Var_11    N30  C19  C18  C17   166.46  30.0  2
 W32  Var_12    C24  C23  N30  C19   -83.03  30.0  3
 W32  Var_13    C23  C24  S38  C22  -178.89  30.0  1
 W32  Var_14    S38  C24  C23  N30  -178.54  30.0  3
 W32  Var_15    H14  C22  S38  C24    60.79  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
 W32  plan-1  C1   0.020
 W32  plan-1  C2   0.020
 W32  plan-1  C4   0.020
 W32  plan-1  C6   0.020
 W32  plan-1  C10  0.020
 W32  plan-1  C12  0.020
 W32  plan-1  C25  0.020
 W32  plan-1  O34  0.020
 W32  plan-1  H1   0.020
 W32  plan-1  H2   0.020
 W32  plan-1  H4   0.020
 W32  plan-1  H6   0.020
 W32  plan-2  C3   0.020
 W32  plan-2  C5   0.020
 W32  plan-2  C7   0.020
 W32  plan-2  C11  0.020
 W32  plan-2  C13  0.020
 W32  plan-2  C14  0.020
 W32  plan-2  O34  0.020
 W32  plan-2  CL1  0.020
 W32  plan-2  H3   0.020
 W32  plan-2  H5   0.020
 W32  plan-2  H7   0.020
 W32  plan-2  N29  0.020
 W32  plan-3  C8   0.020
 W32  plan-3  C9   0.020
 W32  plan-3  C15  0.020
 W32  plan-3  C16  0.020
 W32  plan-3  C17  0.020
 W32  plan-3  N26  0.020
 W32  plan-3  N27  0.020
 W32  plan-3  N28  0.020
 W32  plan-3  H8   0.020
 W32  plan-3  N29  0.020
 W32  plan-4  C18  0.020
 W32  plan-4  C19  0.020
 W32  plan-4  C23  0.020
 W32  plan-4  N30  0.020
 W32  plan-4  O31  0.020
 W32  plan-4  H23  0.020

