# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 03:20:02 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluoro-3-iodophenyl)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(I)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
 7OV  7OV  '[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluoro-3-iodophenyl)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_7OV
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
 7OV  N3   N  N     0  -0.454  -7.0471   1.4513  -0.1978
 7OV  C4   C  CR56  0   0.579  -6.6714   0.1915  -0.4156
 7OV  C6   C  CR6   0   0.539  -4.3902   0.5982   0.1816
 7OV  C8   C  CR15  0   0.048  -6.5225  -1.8378  -0.8677
 7OV  C10  C  CR16  0  -0.405  -2.9911   0.1062   0.3747
 7OV  C13  C  CR6   0   0.774  -1.4823  -1.4693   1.5909
 7OV  C20  C  CR6   0  -0.085   1.4097  -0.4507  -0.6961
 7OV  C22  C  CR16  0  -0.239   1.8524  -1.6043  -1.3359
 7OV  C24  C  CR6   0   0.620   4.0470  -1.2309  -0.4833
 7OV  C26  C  CR16  0  -0.225   2.3031   0.3199   0.0394
 7OV  C23  C  CR16  0  -0.393   3.1766  -1.9955  -1.2359
 7OV  C25  C  CR6   0  -0.419   3.6251  -0.0784   0.1594
 7OV  C1   C  CR16  0  -0.448  -4.7727   1.8878   0.4003
 7OV  C2   C  CR6   0   0.275  -6.1203   2.2881   0.2028
 7OV  C12  C  C     0  -0.561  -2.8990  -0.9560   1.4824
 7OV  C16  C  C     0  -0.307  -2.3654  -0.4183  -0.9293
 7OV  C14  C  C     0  -0.451  -0.9110  -1.9365   0.2610
 7OV  C11  C  CH3   0  -0.736  -6.5062   3.7058   0.4646
 7OV  N7   N  N     0  -0.492  -7.4047  -0.8304  -0.8213
 7OV  N9   N  N     0  -0.281  -5.2856  -1.5426  -0.5250
 7OV  N5   N  N     0  -0.410  -5.3778  -0.2374  -0.2329
 7OV  N15  N  NR6   0  -0.465  -0.9979  -0.8410  -0.6838
 7OV  O21  O  O     0  -0.455  -0.1795   1.2008  -1.2257
 7OV  F28  F  F     0  -0.291   5.3188  -1.6145  -0.3809
 7OV  F17  F  F     0  -0.347  -0.6664  -0.4808   2.0788
 7OV  F18  F  F     0  -0.337  -1.4184  -2.4881   2.4927
 7OV  I27  I  I     0   0.109   4.9827   1.0433   1.2871
 7OV  H1   H  HCR5  0   0.283  -6.7885  -2.8405  -1.1667
 7OV  H2   H  HCR6  0   0.307  -2.4189   0.9837   0.6864
 7OV  H3   H  HCR6  0   0.290   1.1704  -2.1986  -1.9300
 7OV  H4   H  HCR6  0   0.294   1.9634   1.2253   0.5244
 7OV  H5   H  HCR6  0   0.299   3.5356  -2.8851  -1.7362
 7OV  H6   H  HCR6  0   0.294  -4.0379   2.6098   0.7273
 7OV  H7   H  H     0   0.297  -3.2183  -0.5403   2.4403
 7OV  H8   H  H     0   0.283  -3.5475  -1.8021   1.2509
 7OV  H9   H  H     0   0.282  -2.9205  -1.2816  -1.2969
 7OV  H10  H  H     0   0.293  -2.3839   0.3461  -1.7018
 7OV  H11  H  H     0   0.311   0.1138  -2.2747   0.4003
 7OV  H12  H  H     0   0.293  -1.4908  -2.7843  -0.1094
 7OV  H13  H  HCH3  0   0.265  -5.8924   4.3871  -0.1257
 7OV  H14  H  HCH3  0   0.262  -7.5526   3.8745   0.2240
 7OV  H15  H  HCH3  0   0.267  -6.3421   3.9559   1.5141
 7OV  C19  C  C     0   0.535   0.0129   0.0513  -0.8715

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
 7OV  F18  C13  single    1.362  0.020  1.362
 7OV  C14  C13  single    1.521  0.020  1.521
 7OV  C14  N15  single    1.449  0.020  1.449
 7OV  O21  C19  double    1.218  0.020  1.218
 7OV  C13  F17  single    1.371  0.020  1.371
 7OV  C13  C12  single    1.511  0.020  1.511
 7OV  C19  N15  single    1.361  0.020  1.361
 7OV  C19  C20  single    1.495  0.020  1.495
 7OV  N15  C16  single    1.452  0.020  1.452
 7OV  C12  C10  single    1.538  0.020  1.538
 7OV  C22  C20  aromatic  1.391  0.020  1.391
 7OV  C22  C23  aromatic  1.384  0.020  1.384
 7OV  C16  C10  single    1.538  0.020  1.538
 7OV  C20  C26  aromatic  1.390  0.020  1.390
 7OV  C10  C6   single    1.496  0.020  1.496
 7OV  C23  C24  aromatic  1.382  0.020  1.382
 7OV  C26  C25  aromatic  1.386  0.020  1.386
 7OV  C1   C6   aromatic  1.363  0.020  1.363
 7OV  C1   C2   aromatic  1.420  0.020  1.420
 7OV  C6   N5   aromatic  1.358  0.020  1.358
 7OV  C24  C25  aromatic  1.385  0.020  1.385
 7OV  C24  F28  single    1.332  0.020  1.332
 7OV  C25  I27  single    2.091  0.020  2.091
 7OV  C11  C2   single    1.492  0.020  1.492
 7OV  C2   N3   aromatic  1.311  0.020  1.311
 7OV  N5   N9   aromatic  1.341  0.020  1.341
 7OV  N5   C4   aromatic  1.375  0.020  1.375
 7OV  N9   C8   aromatic  1.317  0.020  1.317
 7OV  N3   C4   aromatic  1.333  0.020  1.333
 7OV  C4   N7   aromatic  1.322  0.020  1.322
 7OV  C8   N7   aromatic  1.340  0.020  1.340
 7OV  C8   H1   single    0.930  0.020  1.080
 7OV  C10  H2   single    0.970  0.020  1.090
 7OV  C22  H3   single    0.930  0.020  1.080
 7OV  C26  H4   single    0.930  0.020  1.080
 7OV  C23  H5   single    0.930  0.020  1.080
 7OV  C1   H6   single    0.930  0.020  1.080
 7OV  C12  H7   single    0.970  0.020  1.090
 7OV  C12  H8   single    0.970  0.020  1.090
 7OV  C16  H9   single    0.970  0.020  1.090
 7OV  C16  H10  single    0.970  0.020  1.090
 7OV  C14  H11  single    0.970  0.020  1.090
 7OV  C14  H12  single    0.970  0.020  1.090
 7OV  C11  H13  single    0.970  0.020  1.090
 7OV  C11  H14  single    0.970  0.020  1.090
 7OV  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
 7OV  C2   N3   C4   116.99  3.000
 7OV  N5   C4   N7   108.76  3.000
 7OV  N7   C4   N3   128.66  3.000
 7OV  N5   C4   N3   122.58  3.000
 7OV  N5   C6   C1   115.28  3.000
 7OV  N5   C6   C10  121.14  3.000
 7OV  C1   C6   C10  123.58  3.000
 7OV  H1   C8   N9   120.77  3.000
 7OV  H1   C8   N7   123.07  3.000
 7OV  N9   C8   N7   116.16  3.000
 7OV  H2   C10  C16  107.61  3.000
 7OV  H2   C10  C12  108.53  3.000
 7OV  C16  C10  C12  110.54  3.000
 7OV  H2   C10  C6   105.22  3.000
 7OV  C16  C10  C6   112.53  3.000
 7OV  C12  C10  C6   112.11  3.000
 7OV  F18  C13  F17  106.00  3.000
 7OV  F17  C13  C14  108.00  3.000
 7OV  F18  C13  C14  109.36  3.000
 7OV  F17  C13  C12  109.79  3.000
 7OV  C14  C13  C12  113.19  3.000
 7OV  F18  C13  C12  110.22  3.000
 7OV  C19  C20  C26  118.45  3.000
 7OV  C26  C20  C22  119.89  3.000
 7OV  C19  C20  C22  121.46  3.000
 7OV  H3   C22  C23  119.16  3.000
 7OV  H3   C22  C20  120.47  3.000
 7OV  C23  C22  C20  120.36  3.000
 7OV  F28  C24  C25  119.64  3.000
 7OV  F28  C24  C23  118.94  3.000
 7OV  C25  C24  C23  121.42  3.000
 7OV  H4   C26  C25  120.08  3.000
 7OV  H4   C26  C20  119.96  3.000
 7OV  C25  C26  C20  119.96  3.000
 7OV  H5   C23  C24  119.86  3.000
 7OV  H5   C23  C22  121.09  3.000
 7OV  C24  C23  C22  119.05  3.000
 7OV  I27  C25  C26  120.78  3.000
 7OV  I27  C25  C24  119.91  3.000
 7OV  C26  C25  C24  119.30  3.000
 7OV  H6   C1   C2   119.95  3.000
 7OV  H6   C1   C6   119.33  3.000
 7OV  C2   C1   C6   120.72  3.000
 7OV  C11  C2   C1   119.27  3.000
 7OV  C11  C2   N3   118.49  3.000
 7OV  C1   C2   N3   122.24  3.000
 7OV  H8   C12  H7   107.91  3.000
 7OV  H8   C12  C13  108.01  3.000
 7OV  H7   C12  C13  109.92  3.000
 7OV  H8   C12  C10  110.32  3.000
 7OV  H7   C12  C10  110.58  3.000
 7OV  C13  C12  C10  110.04  3.000
 7OV  H10  C16  H9   107.97  3.000
 7OV  H10  C16  N15  109.93  3.000
 7OV  H9   C16  N15  107.82  3.000
 7OV  H10  C16  C10  110.84  3.000
 7OV  H9   C16  C10  110.40  3.000
 7OV  N15  C16  C10  109.81  3.000
 7OV  H12  C14  H11  107.59  3.000
 7OV  H12  C14  N15  109.51  3.000
 7OV  H11  C14  N15  112.01  3.000
 7OV  H12  C14  C13  109.62  3.000
 7OV  H11  C14  C13  109.71  3.000
 7OV  N15  C14  C13  108.38  3.000
 7OV  H15  C11  H14  108.79  3.000
 7OV  H15  C11  H13  107.02  3.000
 7OV  H14  C11  H13  108.97  3.000
 7OV  H15  C11  C2   110.33  3.000
 7OV  H14  C11  C2   110.95  3.000
 7OV  H13  C11  C2   110.67  3.000
 7OV  C8   N7   C4   103.10  3.000
 7OV  N5   N9   C8   102.14  3.000
 7OV  N9   N5   C6   127.98  3.000
 7OV  N9   N5   C4   109.84  3.000
 7OV  C6   N5   C4   122.18  3.000
 7OV  C14  N15  C16  112.75  3.000
 7OV  C16  N15  C19  119.01  3.000
 7OV  C14  N15  C19  122.75  3.000
 7OV  O21  C19  N15  122.78  3.000
 7OV  N15  C19  C20  117.23  3.000
 7OV  O21  C19  C20  119.92  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
 7OV  CONST_01  C6   C1   C2   N3      0.00   0.0  0
 7OV  CONST_02  C6   N5   C4   N3      0.00   0.0  0
 7OV  CONST_03  N9   N5   C4   N3    180.00   0.0  0
 7OV  CONST_04  C8   N7   C4   N3    180.00   0.0  0
 7OV  CONST_05  C1   C6   N5   C4      0.00   0.0  0
 7OV  CONST_06  C8   N9   N5   C4      0.00   0.0  0
 7OV  CONST_07  C1   C2   N3   C4      0.00   0.0  0
 7OV  CONST_08  N9   C8   N7   C4      0.00   0.0  0
 7OV  CONST_09  C8   N9   N5   C6    180.00   0.0  0
 7OV  CONST_10  N7   C4   N5   C6    180.00   0.0  0
 7OV  CONST_11  N5   C4   N7   C8      0.00   0.0  0
 7OV  CONST_12  C24  C23  C22  C20     0.00   0.0  0
 7OV  CONST_13  C24  C25  C26  C20     0.00   0.0  0
 7OV  CONST_14  C25  C26  C20  C22     0.00   0.0  0
 7OV  CONST_15  C25  C24  C23  C22     0.00   0.0  0
 7OV  CONST_16  C23  C22  C20  C26     0.00   0.0  0
 7OV  CONST_17  C23  C24  C25  C26     0.00   0.0  0
 7OV  CONST_18  N9   N5   C6   C1    180.00   0.0  0
 7OV  CONST_19  N5   C6   C1   C2      0.00   0.0  0
 7OV  CONST_20  N5   C4   N3   C2      0.00   0.0  0
 7OV  CONST_21  N7   C4   N3   C2    180.00   0.0  0
 7OV  CONST_22  N9   N5   C4   N7      0.00   0.0  0
 7OV  CONST_23  N5   N9   C8   N7      0.00   0.0  0
 7OV  CONST_24  C10  C6   N5   C4    180.00   0.0  0
 7OV  CONST_25  C2   C1   C6   C10   180.00   0.0  0
 7OV  CONST_26  N9   N5   C6   C10     0.00   0.0  0
 7OV  CONST_27  C11  C2   N3   C4    180.00   0.0  0
 7OV  CONST_28  C11  C2   C1   C6    180.00   0.0  0
 7OV  CONST_29  I27  C25  C26  C20   180.00   0.0  0
 7OV  CONST_30  F28  C24  C23  C22   180.00   0.0  0
 7OV  CONST_31  F28  C24  C25  C26   180.00   0.0  0
 7OV  CONST_32  C19  C20  C22  C23   180.00   0.0  0
 7OV  CONST_33  I27  C25  C24  C23   180.00   0.0  0
 7OV  CONST_34  C19  C20  C26  C25   180.00   0.0  0
 7OV  CONST_36  C16  N15  C19  C20   180.00   0.0  0
 7OV  CONST_37  H6   C1   C2   N3    180.00   0.0  0
 7OV  CONST_38  H1   C8   N7   C4    180.00   0.0  0
 7OV  CONST_39  H5   C23  C22  C20   180.00   0.0  0
 7OV  CONST_40  H4   C26  C20  C22   180.00   0.0  0
 7OV  CONST_41  H3   C22  C23  C24   180.00   0.0  0
 7OV  CONST_42  O21  C19  N15  C16     0.00   0.0  0
 7OV  Var_01    C14  C13  C12  C10   -52.12  30.0  1
 7OV  Var_02    C14  N15  C16  C10    62.43  30.0  1
 7OV  Var_03    C16  N15  C14  C13   -61.53  30.0  1
 7OV  Var_04    N15  C14  C13  C12    56.30  30.0  1
 7OV  Var_05    N15  C19  C20  C22    50.49  30.0  2
 7OV  Var_06    H13  C11  C2   N3   -124.24  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
 7OV  chir_01  C10  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
 7OV  plan-1  C20  0.020
 7OV  plan-1  C22  0.020
 7OV  plan-1  C24  0.020
 7OV  plan-1  C26  0.020
 7OV  plan-1  C23  0.020
 7OV  plan-1  C25  0.020
 7OV  plan-1  F28  0.020
 7OV  plan-1  I27  0.020
 7OV  plan-1  H3   0.020
 7OV  plan-1  H4   0.020
 7OV  plan-1  H5   0.020
 7OV  plan-1  C19  0.020
 7OV  plan-2  N3   0.020
 7OV  plan-2  C4   0.020
 7OV  plan-2  C6   0.020
 7OV  plan-2  C8   0.020
 7OV  plan-2  C10  0.020
 7OV  plan-2  C1   0.020
 7OV  plan-2  C2   0.020
 7OV  plan-2  C11  0.020
 7OV  plan-2  N7   0.020
 7OV  plan-2  N9   0.020
 7OV  plan-2  N5   0.020
 7OV  plan-2  H1   0.020
 7OV  plan-2  H6   0.020
 7OV  plan-3  C20  0.020
 7OV  plan-3  C16  0.020
 7OV  plan-3  C14  0.020
 7OV  plan-3  N15  0.020
 7OV  plan-3  O21  0.020
 7OV  plan-3  C19  0.020

