# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 17:37:43 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: (3-bromo-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc([C@@H]2CN(CC(F)(F)C2)C(=O)c3ccc(F)c(Br)c3)n4ncnc4n1
#
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
 7OJ  7OJ  (3-bromo-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone  ligand  43  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7OJ
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
 7OJ  N3    N   N     0  -0.454  -6.5150  -1.3263   0.2052
 7OJ  C4    C   CR56  0   0.579  -6.0903  -0.0895   0.4615
 7OJ  C6    C   CR6   0   0.540  -3.8278  -0.5653  -0.1542
 7OJ  C8    C   CR15  0   0.048  -5.8623   1.9179   0.9739
 7OJ  C13   C   CR6   0   0.774  -0.8393   1.4016  -1.5371
 7OJ  C20   C   CR16  0  -0.231   2.8284  -0.6319  -0.0901
 7OJ  C21   C   CR6   0  -0.299   4.1683  -0.3151  -0.2401
 7OJ  C22   C   CR16  0  -0.396   3.8847   1.5993   1.1985
 7OJ  C23   C   CR16  0  -0.238   2.5410   1.2912   1.3301
 7OJ  C18   C   CR6   0  -0.086   2.0080   0.1805   0.6838
 7OJ  C27   C   CR6   0   0.608   4.6839   0.7969   0.4086
 7OJ  C1    C   CR16  0  -0.447  -4.2603  -1.8313  -0.4136
 7OJ  C2    C   CR6   0   0.276  -5.6224  -2.1850  -0.2254
 7OJ  C12   C   C     0  -0.561  -2.2783   0.9544  -1.4262
 7OJ  C16   C   C     0  -0.308  -1.7602   0.3564   0.9724
 7OJ  C14   C   C     0  -0.452  -0.2381   1.8176  -0.2035
 7OJ  C11   C   CR16  0  -0.406  -2.4110  -0.1229  -0.3373
 7OJ  N7    N   N     0  -0.492  -6.7830   0.9472   0.9000
 7OJ  N9    N   N     0  -0.280  -4.6385   1.5858   0.6188
 7OJ  N5    N   N     0  -0.410  -4.7815   0.2944   0.2887
 7OJ  N15   N   NR6   0  -0.464  -0.3739   0.7122   0.7243
 7OJ  O19   O   O     0  -0.457   0.3354  -1.3772   1.2355
 7OJ  F28   F   F     0  -0.288   5.9742   1.0960   0.2707
 7OJ  F26   F   F     0  -0.337  -0.7335   2.4328  -2.4209
 7OJ  H1    H   HCR5  0   0.283  -6.0888   2.9209   1.3029
 7OJ  H5    H   HCR6  0   0.295   2.4210  -1.5051  -0.5822
 7OJ  H6    H   HCR6  0   0.300   4.3133   2.4548   1.7032
 7OJ  H7    H   HCR6  0   0.290   1.9135   1.9169   1.9512
 7OJ  H8    H   HCR6  0   0.293  -3.5550  -2.5696  -0.7678
 7OJ  H9    H   H     0   0.283  -2.8829   1.8258  -1.1706
 7OJ  H10   H   H     0   0.297  -2.6255   0.5738  -2.3889
 7OJ  H11   H   H     0   0.283  -2.2705   1.2429   1.3493
 7OJ  H12   H   H     0   0.293  -1.8158  -0.4136   1.7372
 7OJ  H13   H   H     0   0.312   0.8010   2.1089  -0.3420
 7OJ  H14   H   H     0   0.294  -0.7760   2.6848   0.1842
 7OJ  H15   H   HCR6  0   0.307  -1.8725  -1.0164  -0.6636
 7OJ  C10   C   CH3   0  -0.736  -6.0631  -3.5772  -0.5332
 7OJ  F25   F   F     0  -0.347  -0.0756   0.3845  -2.0499
 7OJ  C17   C   C     0   0.535   0.5874  -0.2374   0.8866
 7OJ  BR24  BR  BR    0   0.004   5.2917  -1.3752  -1.3024
 7OJ  H2    H   HCH3  0   0.265  -5.4793  -4.3011   0.0364
 7OJ  H3    H   HCH3  0   0.262  -7.1167  -3.7117  -0.3026
 7OJ  H4    H   HCH3  0   0.267  -5.9037  -3.7991  -1.5898

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
 7OJ  F26  C13   single    1.362  0.020  1.362
 7OJ  C14  C13   single    1.521  0.020  1.521
 7OJ  C14  N15   single    1.450  0.020  1.450
 7OJ  O19  C17   double    1.218  0.020  1.218
 7OJ  C13  F25   single    1.371  0.020  1.371
 7OJ  C13  C12   single    1.511  0.020  1.511
 7OJ  N15  C17   single    1.361  0.020  1.361
 7OJ  N15  C16   single    1.453  0.020  1.453
 7OJ  C17  C18   single    1.495  0.020  1.495
 7OJ  C12  C11   single    1.538  0.020  1.538
 7OJ  C23  C18   aromatic  1.391  0.020  1.391
 7OJ  C23  C22   aromatic  1.385  0.020  1.385
 7OJ  C16  C11   single    1.539  0.020  1.539
 7OJ  C18  C20   aromatic  1.390  0.020  1.390
 7OJ  C11  C6    single    1.496  0.020  1.496
 7OJ  C22  C27   aromatic  1.381  0.020  1.381
 7OJ  C20  C21   aromatic  1.385  0.020  1.385
 7OJ  C1   C6    aromatic  1.363  0.020  1.363
 7OJ  C1   C2    aromatic  1.420  0.020  1.420
 7OJ  C6   N5    aromatic  1.358  0.020  1.358
 7OJ  C27  C21   aromatic  1.387  0.020  1.387
 7OJ  C27  F28   single    1.332  0.020  1.332
 7OJ  C21  BR24  single    1.875  0.020  1.875
 7OJ  C10  C2    single    1.492  0.020  1.492
 7OJ  C2   N3    aromatic  1.311  0.020  1.311
 7OJ  N5   N9    aromatic  1.341  0.020  1.341
 7OJ  N5   C4    aromatic  1.375  0.020  1.375
 7OJ  N9   C8    aromatic  1.317  0.020  1.317
 7OJ  N3   C4    aromatic  1.333  0.020  1.333
 7OJ  C4   N7    aromatic  1.322  0.020  1.322
 7OJ  C8   N7    aromatic  1.340  0.020  1.340
 7OJ  C8   H1    single    0.930  0.020  1.080
 7OJ  C10  H2    single    0.970  0.020  1.090
 7OJ  C10  H3    single    0.970  0.020  1.090
 7OJ  C10  H4    single    0.970  0.020  1.090
 7OJ  C20  H5    single    0.930  0.020  1.080
 7OJ  C22  H6    single    0.930  0.020  1.080
 7OJ  C23  H7    single    0.930  0.020  1.080
 7OJ  C1   H8    single    0.930  0.020  1.080
 7OJ  C12  H9    single    0.970  0.020  1.090
 7OJ  C12  H10   single    0.970  0.020  1.090
 7OJ  C16  H11   single    0.970  0.020  1.090
 7OJ  C16  H12   single    0.970  0.020  1.090
 7OJ  C14  H13   single    0.970  0.020  1.090
 7OJ  C14  H14   single    0.970  0.020  1.090
 7OJ  C11  H15   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
 7OJ  C2    N3   C4   117.00  3.000
 7OJ  N5    C4   N7   108.76  3.000
 7OJ  N7    C4   N3   128.67  3.000
 7OJ  N5    C4   N3   122.57  3.000
 7OJ  N5    C6   C11  121.19  3.000
 7OJ  N5    C6   C1   115.29  3.000
 7OJ  C11   C6   C1   123.52  3.000
 7OJ  H1    C8   N9   120.76  3.000
 7OJ  H1    C8   N7   123.07  3.000
 7OJ  N9    C8   N7   116.16  3.000
 7OJ  F26   C13  F25  106.00  3.000
 7OJ  F25   C13  C14  108.09  3.000
 7OJ  F26   C13  C14  109.34  3.000
 7OJ  F25   C13  C12  109.77  3.000
 7OJ  C14   C13  C12  113.15  3.000
 7OJ  F26   C13  C12  110.22  3.000
 7OJ  H5    C20  C18  120.18  3.000
 7OJ  H5    C20  C21  119.97  3.000
 7OJ  C18   C20  C21  119.84  3.000
 7OJ  BR24  C21  C27  119.72  3.000
 7OJ  BR24  C21  C20  120.78  3.000
 7OJ  C27   C21  C20  119.50  3.000
 7OJ  H6    C22  C27  119.81  3.000
 7OJ  H6    C22  C23  121.07  3.000
 7OJ  C27   C22  C23  119.12  3.000
 7OJ  H7    C23  C18  120.41  3.000
 7OJ  H7    C23  C22  119.24  3.000
 7OJ  C18   C23  C22  120.35  3.000
 7OJ  C23   C18  C20  119.95  3.000
 7OJ  C20   C18  C17  118.24  3.000
 7OJ  C23   C18  C17  121.62  3.000
 7OJ  F28   C27  C22  119.31  3.000
 7OJ  F28   C27  C21  119.46  3.000
 7OJ  C22   C27  C21  121.23  3.000
 7OJ  H8    C1   C2   119.96  3.000
 7OJ  H8    C1   C6   119.33  3.000
 7OJ  C2    C1   C6   120.71  3.000
 7OJ  C1    C2   C10  119.23  3.000
 7OJ  C10   C2   N3   118.53  3.000
 7OJ  C1    C2   N3   122.24  3.000
 7OJ  H10   C12  H9   107.98  3.000
 7OJ  H10   C12  C11  110.66  3.000
 7OJ  H9    C12  C11  110.23  3.000
 7OJ  H10   C12  C13  109.96  3.000
 7OJ  H9    C12  C13  107.97  3.000
 7OJ  C11   C12  C13  109.97  3.000
 7OJ  H12   C16  H11  108.00  3.000
 7OJ  H12   C16  N15  110.03  3.000
 7OJ  H11   C16  N15  107.86  3.000
 7OJ  H12   C16  C11  110.89  3.000
 7OJ  H11   C16  C11  110.46  3.000
 7OJ  N15   C16  C11  109.54  3.000
 7OJ  H14   C14  H13  107.65  3.000
 7OJ  H14   C14  N15  109.41  3.000
 7OJ  H13   C14  N15  112.03  3.000
 7OJ  H14   C14  C13  109.51  3.000
 7OJ  H13   C14  C13  109.83  3.000
 7OJ  N15   C14  C13  108.40  3.000
 7OJ  H15   C11  C16  107.48  3.000
 7OJ  H15   C11  C12  108.59  3.000
 7OJ  C16   C11  C12  110.36  3.000
 7OJ  H15   C11  C6   105.16  3.000
 7OJ  C16   C11  C6   112.86  3.000
 7OJ  C12   C11  C6   112.07  3.000
 7OJ  C8    N7   C4   103.09  3.000
 7OJ  N5    N9   C8   102.14  3.000
 7OJ  N9    N5   C6   127.96  3.000
 7OJ  N9    N5   C4   109.85  3.000
 7OJ  C6    N5   C4   122.19  3.000
 7OJ  C14   N15  C16  112.68  3.000
 7OJ  C16   N15  C17  118.87  3.000
 7OJ  C14   N15  C17  122.84  3.000
 7OJ  H4    C10  H3   108.78  3.000
 7OJ  H4    C10  H2   107.01  3.000
 7OJ  H3    C10  H2   109.02  3.000
 7OJ  H4    C10  C2   110.26  3.000
 7OJ  H3    C10  C2   110.98  3.000
 7OJ  H2    C10  C2   110.70  3.000
 7OJ  O19   C17  N15  122.74  3.000
 7OJ  N15   C17  C18  117.39  3.000
 7OJ  O19   C17  C18  119.80  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
 7OJ  CONST_01  C6    C1   C2   N3      0.00   0.0  0
 7OJ  CONST_02  C6    N5   C4   N3      0.00   0.0  0
 7OJ  CONST_03  N9    N5   C4   N3    180.00   0.0  0
 7OJ  CONST_04  C8    N7   C4   N3    180.00   0.0  0
 7OJ  CONST_05  C1    C6   N5   C4      0.00   0.0  0
 7OJ  CONST_06  C8    N9   N5   C4      0.00   0.0  0
 7OJ  CONST_07  C1    C2   N3   C4      0.00   0.0  0
 7OJ  CONST_08  N9    C8   N7   C4      0.00   0.0  0
 7OJ  CONST_09  C8    N9   N5   C6    180.00   0.0  0
 7OJ  CONST_10  N7    C4   N5   C6    180.00   0.0  0
 7OJ  CONST_11  N5    C4   N7   C8      0.00   0.0  0
 7OJ  CONST_12  C22   C23  C18  C20     0.00   0.0  0
 7OJ  CONST_13  C22   C27  C21  C20     0.00   0.0  0
 7OJ  CONST_14  C23   C18  C20  C21     0.00   0.0  0
 7OJ  CONST_15  C23   C22  C27  C21     0.00   0.0  0
 7OJ  CONST_16  C27   C22  C23  C18     0.00   0.0  0
 7OJ  CONST_17  C27   C21  C20  C18     0.00   0.0  0
 7OJ  CONST_18  N9    N5   C6   C1    180.00   0.0  0
 7OJ  CONST_19  N5    C6   C1   C2      0.00   0.0  0
 7OJ  CONST_20  N5    C4   N3   C2      0.00   0.0  0
 7OJ  CONST_21  N7    C4   N3   C2    180.00   0.0  0
 7OJ  CONST_22  N9    N5   C4   N7      0.00   0.0  0
 7OJ  CONST_23  N5    N9   C8   N7      0.00   0.0  0
 7OJ  CONST_24  C11   C6   N5   C4    180.00   0.0  0
 7OJ  CONST_25  C11   C6   C1   C2    180.00   0.0  0
 7OJ  CONST_26  N9    N5   C6   C11     0.00   0.0  0
 7OJ  CONST_27  C10   C2   N3   C4    180.00   0.0  0
 7OJ  CONST_28  C10   C2   C1   C6    180.00   0.0  0
 7OJ  CONST_29  C22   C23  C18  C17   180.00   0.0  0
 7OJ  CONST_30  C21   C20  C18  C17   180.00   0.0  0
 7OJ  CONST_31  F28   C27  C21  C20   180.00   0.0  0
 7OJ  CONST_32  BR24  C21  C27  C22   180.00   0.0  0
 7OJ  CONST_33  F28   C27  C22  C23   180.00   0.0  0
 7OJ  CONST_34  BR24  C21  C20  C18   180.00   0.0  0
 7OJ  CONST_36  C16   N15  C17  C18   180.00   0.0  0
 7OJ  CONST_37  H8    C1   C2   N3    180.00   0.0  0
 7OJ  CONST_38  H1    C8   N7   C4    180.00   0.0  0
 7OJ  CONST_39  H7    C23  C18  C20   180.00   0.0  0
 7OJ  CONST_40  H6    C22  C27  C21   180.00   0.0  0
 7OJ  CONST_41  H5    C20  C18  C23   180.00   0.0  0
 7OJ  CONST_42  O19   C17  N15  C16     0.00   0.0  0
 7OJ  Var_01    C16   N15  C14  C13   -61.62  30.0  1
 7OJ  Var_02    N15   C14  C13  C12    56.15  30.0  1
 7OJ  Var_03    C11   C12  C13  C14   -52.21  30.0  1
 7OJ  Var_04    C11   C16  N15  C14    62.87  30.0  1
 7OJ  Var_05    N15   C17  C18  C20  -133.72  30.0  2
 7OJ  Var_06    H2    C10  C2   N3   -123.93  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7OJ  chir_01  C11  C12  C16  C6  negativ

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
 7OJ  plan-1  C20   0.020
 7OJ  plan-1  C21   0.020
 7OJ  plan-1  C22   0.020
 7OJ  plan-1  C23   0.020
 7OJ  plan-1  C18   0.020
 7OJ  plan-1  C27   0.020
 7OJ  plan-1  F28   0.020
 7OJ  plan-1  H5    0.020
 7OJ  plan-1  H6    0.020
 7OJ  plan-1  H7    0.020
 7OJ  plan-1  C17   0.020
 7OJ  plan-1  BR24  0.020
 7OJ  plan-2  N3    0.020
 7OJ  plan-2  C4    0.020
 7OJ  plan-2  C6    0.020
 7OJ  plan-2  C8    0.020
 7OJ  plan-2  C1    0.020
 7OJ  plan-2  C2    0.020
 7OJ  plan-2  C11   0.020
 7OJ  plan-2  N7    0.020
 7OJ  plan-2  N9    0.020
 7OJ  plan-2  N5    0.020
 7OJ  plan-2  H1    0.020
 7OJ  plan-2  H8    0.020
 7OJ  plan-2  C10   0.020
 7OJ  plan-3  C18   0.020
 7OJ  plan-3  C16   0.020
 7OJ  plan-3  C14   0.020
 7OJ  plan-3  N15   0.020
 7OJ  plan-3  O19   0.020
 7OJ  plan-3  C17   0.020

