# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 09:36:41 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)Oc1ccccc1C(=O)Nc2scc(n2)C(=O)Nc3[nH]c4cc5OC(F)(F)Oc5cc4n3
#
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
 386  386  N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-{[2-(trifluoromethoxy)benzoyl]amino}-1,3-thiazole-4-carboxamide  ligand  46  36  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_386
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
 386  N1   N  NH1   0  -0.699  -3.1328  -0.2318   0.2995
 386  C2   C  CR16  0  -0.278  -4.8792  -2.4499   0.9965
 386  O2   O  O     0  -0.428  -4.9751   1.0397   0.4963
 386  N3   N  NH1   0  -0.744   1.7504   0.5668   0.2155
 386  C4   C  CR16  0  -0.238  -5.6314  -3.6128   0.9490
 386  N4   N  NR15  0  -0.716   4.0611   1.2274   0.1751
 386  C5   C  CR16  0  -0.298  -7.1700  -2.5546  -0.5708
 386  C6   C  CR16  0  -0.243  -6.7708  -3.6647   0.1609
 386  C19  C  CR5   0   1.031   9.3496  -1.0898  -0.4986
 386  F4   F  F     0  -0.295  10.0286  -1.1190  -1.6513
 386  O4   O  O     0  -0.498   8.8524   0.1635  -0.2747
 386  C15  C  CR56  0   0.286   7.4877   0.0494  -0.1968
 386  C17  C  CR16  0  -0.379   6.5665   1.0442  -0.0046
 386  O5   O  O     0  -0.499   8.3255  -1.9925  -0.5292
 386  C16  C  CR56  0   0.295   7.1582  -1.2899  -0.3550
 386  C18  C  CR16  0  -0.409   5.8773  -1.7690  -0.3350
 386  C20  C  CR56  0   0.147   4.9005  -0.7828  -0.1411
 386  C14  C  CR56  0   0.346   5.2544   0.5715   0.0169
 386  N5   N  N     0  -0.509   3.5377  -0.9228  -0.0792
 386  C13  C  CR5   0   0.681   3.0890   0.2879   0.1058
 386  C12  C  C     0   0.530   1.1942   1.7941   0.4007
 386  O3   O  O     0  -0.454   1.8392   2.8220   0.5091
 386  C10  C  CR5   0   0.220  -0.2796   1.7737   0.4614
 386  C11  C  CR15  0  -0.513  -1.0457   2.8780   0.6466
 386  S    S  S2    0   0.286  -2.7032   2.4473   0.6502
 386  N2   N  N     0  -0.457  -0.9581   0.5956   0.3266
 386  C9   C  CR5   0   0.312  -2.2311   0.7952   0.4062
 386  C8   C  C     0   0.562  -4.4835  -0.0630   0.3660
 386  C1   C  CR6   0  -0.122  -5.2719  -1.3210   0.2818
 386  C3   C  CR6   0   0.328  -6.4291  -1.3898  -0.4900
 386  O1   O  O2    0  -0.516  -6.7626  -0.2931  -1.2615
 386  C7   C  CT    0   1.084  -7.8444   0.4312  -0.9328
 386  F3   F  F     0  -0.299  -8.9778  -0.1356  -1.3594
 386  F2   F  F     0  -0.295  -7.9726   0.6095   0.3773
 386  F1   F  F     0  -0.275  -7.7366   1.6097  -1.5224
 386  H1   H  HNH1  0   0.442  -2.7401  -1.1442   0.1101
 386  H2   H  HCR6  0   0.286  -3.9944  -2.4144   1.6192
 386  H3   H  HNH1  0   0.434   1.1281  -0.2274   0.1336
 386  H4   H  HCR6  0   0.278  -5.3228  -4.4764   1.5213
 386  H5   H  HNR5  0   0.431   3.9119   2.2165   0.3038
 386  H6   H  HCR6  0   0.292  -8.0397  -2.6111  -1.2108
 386  H7   H  HCR6  0   0.282  -7.3529  -4.5742   0.1035
 386  H8   H  HCR6  0   0.298   6.8303   2.0855   0.1152
 386  H9   H  HCR6  0   0.286   5.6340  -2.8148  -0.4609
 386  H11  H  HCR5  0   0.320  -0.7284   3.9006   0.7754
 386  F5   F  F     0  -0.292  10.2289  -1.4164   0.4530

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
 386  C11  S    aromatic  1.713  0.020  1.713
 386  C11  C10  aromatic  1.357  0.020  1.357
 386  N4   C14  aromatic  1.371  0.020  1.371
 386  N4   C13  aromatic  1.354  0.020  1.354
 386  C17  C14  aromatic  1.395  0.020  1.395
 386  C17  C15  aromatic  1.369  0.020  1.369
 386  S    C9   aromatic  1.735  0.020  1.735
 386  N3   C13  single    1.372  0.020  1.372
 386  N3   C12  single    1.360  0.020  1.360
 386  C14  C20  aromatic  1.409  0.020  1.409
 386  O4   C15  single    1.372  0.020  1.372
 386  O4   C19  single    1.367  0.020  1.367
 386  C13  N5   aromatic  1.304  0.020  1.304
 386  C15  C16  aromatic  1.388  0.020  1.388
 386  C10  C12  single    1.475  0.020  1.475
 386  C10  N2   aromatic  1.366  0.020  1.366
 386  F3   C7   single    1.337  0.020  1.337
 386  O2   C8   double    1.214  0.020  1.214
 386  C12  O3   double    1.218  0.020  1.218
 386  C9   N2   aromatic  1.291  0.020  1.291
 386  C9   N1   single    1.371  0.020  1.371
 386  C20  N5   aromatic  1.371  0.020  1.371
 386  C20  C18  aromatic  1.402  0.020  1.402
 386  C19  F5   single    1.336  0.020  1.336
 386  C19  F4   single    1.338  0.020  1.338
 386  C19  O5   single    1.366  0.020  1.366
 386  C16  C18  aromatic  1.368  0.020  1.368
 386  C16  O5   single    1.374  0.020  1.374
 386  C8   N1   single    1.363  0.020  1.363
 386  C8   C1   single    1.487  0.020  1.487
 386  C7   F2   single    1.328  0.020  1.328
 386  C7   O1   single    1.343  0.020  1.343
 386  C7   F1   single    1.322  0.020  1.322
 386  O1   C3   single    1.382  0.020  1.382
 386  C1   C3   aromatic  1.393  0.020  1.393
 386  C1   C2   aromatic  1.393  0.020  1.393
 386  C3   C5   aromatic  1.383  0.020  1.383
 386  C2   C4   aromatic  1.386  0.020  1.386
 386  C5   C6   aromatic  1.388  0.020  1.388
 386  C4   C6   aromatic  1.386  0.020  1.386
 386  N1   H1   single    0.860  0.020  1.020
 386  C2   H2   single    0.930  0.020  1.080
 386  N3   H3   single    0.860  0.020  1.020
 386  C4   H4   single    0.930  0.020  1.080
 386  N4   H5   single    0.860  0.020  1.020
 386  C5   H6   single    0.930  0.020  1.080
 386  C6   H7   single    0.930  0.020  1.080
 386  C17  H8   single    0.930  0.020  1.080
 386  C18  H9   single    0.930  0.020  1.080
 386  C11  H11  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
 386  H1   N1   C8   120.38  3.000
 386  H1   N1   C9   115.79  3.000
 386  C8   N1   C9   123.73  3.000
 386  H2   C2   C1   119.94  3.000
 386  H2   C2   C4   119.40  3.000
 386  C1   C2   C4   120.63  3.000
 386  H3   N3   C12  117.88  3.000
 386  H3   N3   C13  115.71  3.000
 386  C12  N3   C13  126.40  3.000
 386  H4   C4   C6   120.38  3.000
 386  H4   C4   C2   119.82  3.000
 386  C6   C4   C2   119.80  3.000
 386  H5   N4   C13  125.52  3.000
 386  H5   N4   C14  127.79  3.000
 386  C13  N4   C14  106.69  3.000
 386  H6   C5   C3   120.63  3.000
 386  H6   C5   C6   120.10  3.000
 386  C3   C5   C6   119.26  3.000
 386  H7   C6   C5   119.33  3.000
 386  H7   C6   C4   120.27  3.000
 386  C5   C6   C4   120.40  3.000
 386  O5   C19  O4   109.70  3.000
 386  O5   C19  F4   110.29  3.000
 386  O4   C19  F4   110.23  3.000
 386  O5   C19  F5   110.36  3.000
 386  F4   C19  F5   105.92  3.000
 386  O4   C19  F5   110.30  3.000
 386  C15  O4   C19  107.16  3.000
 386  C16  C15  C17  123.86  3.000
 386  C16  C15  O4   108.05  3.000
 386  C17  C15  O4   128.09  3.000
 386  H8   C17  C14  123.67  3.000
 386  H8   C17  C15  123.45  3.000
 386  C14  C17  C15  112.88  3.000
 386  C16  O5   C19  107.24  3.000
 386  C18  C16  O5   128.21  3.000
 386  O5   C16  C15  107.83  3.000
 386  C18  C16  C15  123.95  3.000
 386  H9   C18  C20  122.68  3.000
 386  H9   C18  C16  123.22  3.000
 386  C20  C18  C16  114.10  3.000
 386  N5   C20  C14  110.04  3.000
 386  N5   C20  C18  128.83  3.000
 386  C14  C20  C18  121.13  3.000
 386  C20  C14  C17  124.08  3.000
 386  C20  C14  N4   104.73  3.000
 386  C17  C14  N4   131.19  3.000
 386  C13  N5   C20  104.68  3.000
 386  N5   C13  N4   113.86  3.000
 386  N5   C13  N3   122.39  3.000
 386  N4   C13  N3   123.75  3.000
 386  C10  C12  O3   122.48  3.000
 386  O3   C12  N3   123.84  3.000
 386  C10  C12  N3   113.68  3.000
 386  N2   C10  C11  115.78  3.000
 386  N2   C10  C12  120.27  3.000
 386  C11  C10  C12  123.95  3.000
 386  H11  C11  S    121.53  3.000
 386  H11  C11  C10  128.46  3.000
 386  S    C11  C10  110.00  3.000
 386  C9   S    C11   88.61  3.000
 386  C9   N2   C10  110.51  3.000
 386  N2   C9   S    115.09  3.000
 386  N2   C9   N1   121.87  3.000
 386  S    C9   N1   123.04  3.000
 386  C1   C8   O2   124.03  3.000
 386  C1   C8   N1   114.70  3.000
 386  O2   C8   N1   121.26  3.000
 386  C3   C1   C8   120.91  3.000
 386  C3   C1   C2   118.60  3.000
 386  C8   C1   C2   120.48  3.000
 386  O1   C3   C1   118.08  3.000
 386  C1   C3   C5   121.28  3.000
 386  O1   C3   C5   120.44  3.000
 386  C7   O1   C3   119.08  3.000
 386  F1   C7   F2   109.15  3.000
 386  F1   C7   F3   107.74  3.000
 386  F2   C7   F3   106.84  3.000
 386  F1   C7   O1   107.82  3.000
 386  F2   C7   O1   113.05  3.000
 386  F3   C7   O1   112.10  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
 386  CONST_01  C5   C3   C1   C2      0.00   0.0  0
 386  CONST_02  C5   C6   C4   C2      0.00   0.0  0
 386  CONST_03  C3   C1   C2   C4      0.00   0.0  0
 386  CONST_04  C3   C5   C6   C4      0.00   0.0  0
 386  CONST_05  C15  C17  C14  N4    180.00   0.0  0
 386  CONST_06  N5   C20  C14  N4      0.00   0.0  0
 386  CONST_07  C18  C20  C14  N4    180.00   0.0  0
 386  CONST_08  C20  N5   C13  N4      0.00   0.0  0
 386  CONST_09  C1   C3   C5   C6      0.00   0.0  0
 386  CONST_10  C1   C2   C4   C6      0.00   0.0  0
 386  CONST_11  C20  C14  C17  C15     0.00   0.0  0
 386  CONST_12  C20  C18  C16  C15     0.00   0.0  0
 386  CONST_13  C13  N4   C14  C17   180.00   0.0  0
 386  CONST_14  N5   C20  C14  C17   180.00   0.0  0
 386  CONST_15  C18  C20  C14  C17     0.00   0.0  0
 386  CONST_16  C18  C16  C15  C17     0.00   0.0  0
 386  CONST_17  C14  C17  C15  C16     0.00   0.0  0
 386  CONST_18  C14  C20  C18  C16     0.00   0.0  0
 386  CONST_19  N5   C20  C18  C16   180.00   0.0  0
 386  CONST_20  C13  N5   C20  C18   180.00   0.0  0
 386  CONST_21  C13  N4   C14  C20     0.00   0.0  0
 386  CONST_22  N5   C13  N4   C14     0.00   0.0  0
 386  CONST_23  C13  N5   C20  C14     0.00   0.0  0
 386  CONST_24  C9   S    C11  C10     0.00   0.0  0
 386  CONST_25  S    C9   N2   C10     0.00   0.0  0
 386  CONST_26  N2   C9   S    C11     0.00   0.0  0
 386  CONST_27  C9   N2   C10  C11     0.00   0.0  0
 386  CONST_28  N2   C10  C11  S       0.00   0.0  0
 386  CONST_29  C11  S    C9   N1    180.00   0.0  0
 386  CONST_30  C10  N2   C9   N1    180.00   0.0  0
 386  CONST_31  O1   C3   C1   C2    180.00   0.0  0
 386  CONST_32  C14  N4   C13  N3    180.00   0.0  0
 386  CONST_33  C20  N5   C13  N3    180.00   0.0  0
 386  CONST_34  C8   C1   C2   C4    180.00   0.0  0
 386  CONST_35  C8   C1   C3   C5    180.00   0.0  0
 386  CONST_36  O1   C3   C5   C6    180.00   0.0  0
 386  CONST_37  S    C11  C10  C12   180.00   0.0  0
 386  CONST_38  C9   N2   C10  C12   180.00   0.0  0
 386  CONST_39  H7   C6   C4   C2    180.00   0.0  0
 386  CONST_40  H6   C5   C6   C4    180.00   0.0  0
 386  CONST_41  H8   C17  C14  N4      0.00   0.0  0
 386  CONST_42  H4   C4   C6   C5    180.00   0.0  0
 386  CONST_43  H2   C2   C4   C6    180.00   0.0  0
 386  CONST_44  H9   C18  C16  C15   180.00   0.0  0
 386  CONST_45  H5   N4   C14  C17     0.00   0.0  0
 386  CONST_46  H11  C11  C10  N2    180.00   0.0  0
 386  CONST_47  C10  C12  N3   C13   180.00   0.0  0
 386  CONST_48  C1   C8   N1   C9    180.00   0.0  0
 386  CONST_49  C12  N3   C13  N4      0.00   0.0  0
 386  CONST_50  C12  N3   C13  N5    180.00   0.0  0
 386  CONST_51  C8   N1   C9   S       0.00   0.0  0
 386  CONST_52  C8   N1   C9   N2    180.00   0.0  0
 386  CONST_53  H3   N3   C13  N4    180.00   0.0  0
 386  CONST_54  H1   N1   C9   S     180.00   0.0  0
 386  CONST_55  C9   N1   C8   O2      0.00   0.0  0
 386  CONST_56  O3   C12  N3   C13     0.00   0.0  0
 386  Var_01    C17  C15  O4   C19  -178.83  30.0  1
 386  Var_02    C15  C16  O5   C19    -0.92  30.0  1
 386  Var_03    O5   C19  O4   C15    -1.51  30.0  1
 386  Var_04    C3   C1   C8   N1   -137.61  30.0  2
 386  Var_05    C11  C10  C12  N3    179.65  30.0  2
 386  Var_06    F3   C7   O1   C3    -80.29  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
 386  plan-1  N1   0.020
 386  plan-1  C12  0.020
 386  plan-1  C10  0.020
 386  plan-1  C11  0.020
 386  plan-1  S    0.020
 386  plan-1  N2   0.020
 386  plan-1  C9   0.020
 386  plan-1  H11  0.020
 386  plan-2  N3   0.020
 386  plan-2  N4   0.020
 386  plan-2  O4   0.020
 386  plan-2  C15  0.020
 386  plan-2  C17  0.020
 386  plan-2  O5   0.020
 386  plan-2  C16  0.020
 386  plan-2  C18  0.020
 386  plan-2  C20  0.020
 386  plan-2  C14  0.020
 386  plan-2  N5   0.020
 386  plan-2  C13  0.020
 386  plan-2  H5   0.020
 386  plan-2  H8   0.020
 386  plan-2  H9   0.020
 386  plan-3  C2   0.020
 386  plan-3  C4   0.020
 386  plan-3  C5   0.020
 386  plan-3  C6   0.020
 386  plan-3  C8   0.020
 386  plan-3  C1   0.020
 386  plan-3  C3   0.020
 386  plan-3  O1   0.020
 386  plan-3  H2   0.020
 386  plan-3  H4   0.020
 386  plan-3  H6   0.020
 386  plan-3  H7   0.020
 386  plan-4  N3   0.020
 386  plan-4  C13  0.020
 386  plan-4  C12  0.020
 386  plan-4  O3   0.020
 386  plan-4  C10  0.020
 386  plan-4  H3   0.020
 386  plan-5  N1   0.020
 386  plan-5  O2   0.020
 386  plan-5  C9   0.020
 386  plan-5  C8   0.020
 386  plan-5  C1   0.020
 386  plan-5  H1   0.020

