# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 08:24:51 2022
#   Inital geometry file: a 98 line input string
#   Ligand name: (~{S})-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2~{S})-piperidin-2-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]([C@@H]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
#
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
 H8O  H8O  "(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol"
  ligand  42  26  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H8O
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
 H8O  FAE  F  F     0  -0.311  -28.8796   1.6626   -8.2622
 H8O  CAZ  C  CT    0   1.079  -30.1677   1.3075   -8.3268
 H8O  FAF  F  F     0  -0.303  -30.4193   0.5865   -7.2279
 H8O  FAG  F  F     0  -0.310  -30.3014   0.4765   -9.3658
 H8O  CAT  C  CR6   0  -0.256  -31.0801   2.4944   -8.4319
 H8O  CAI  C  CR16  0  -0.312  -31.9971   2.7583   -7.4521
 H8O  CAH  C  CR16  0  -0.229  -32.8631   3.8611   -7.5683
 H8O  CAJ  C  CR16  0  -0.349  -32.8087   4.6802   -8.6590
 H8O  CAU  C  CR66  0   0.106  -31.8696   4.4471   -9.6918
 H8O  CAV  C  CR66  0   0.228  -30.9898   3.3421   -9.5688
 H8O  NAP  N  N     0  -0.460  -30.0612   3.0536  -10.5012
 H8O  CAR  C  CR6   0  -0.014  -29.9903   3.8133  -11.5508
 H8O  CAY  C  CT    0   1.048  -28.9604   3.4271  -12.5833
 H8O  FAC  F  F     0  -0.314  -29.5505   2.8405  -13.6337
 H8O  FAD  F  F     0  -0.308  -28.3117   4.5022  -13.0435
 H8O  FAB  F  F     0  -0.294  -28.0542   2.5802  -12.1082
 H8O  CAK  C  CR16  0  -0.385  -30.8197   4.9203  -11.7939
 H8O  CAS  C  CR6   0   0.182  -31.7650   5.2542  -10.8596
 H8O  CAW  C  CH1   0  -0.005  -32.6465   6.4620  -11.0561
 H8O  OAA  O  OH1   0  -0.659  -32.7038   6.7298  -12.4297
 H8O  CAX  C  CH1   0  -0.105  -32.1287   7.6515  -10.2154
 H8O  CAO  C  CH2   0  -0.435  -33.1358   8.7994  -10.2054
 H8O  CAM  C  CH2   0  -0.442  -32.6130   9.9615   -9.3692
 H8O  CAL  C  CH2   0  -0.428  -31.2338  10.3833   -9.8587
 H8O  CAN  C  CH2   0  -0.292  -30.2969   9.1867   -9.8814
 H8O  NAQ  N  NH1   0  -0.598  -30.8496   8.1236  -10.7074
 H8O  H1   H  HCR6  0   0.284  -32.0780   2.1259   -6.5794
 H8O  H2   H  HCR6  0   0.280  -33.5840   4.0506   -6.7853
 H8O  H3   H  HCR6  0   0.274  -33.4978   5.5100   -8.7249
 H8O  H4   H  HCR6  0   0.291  -30.7135   5.4975  -12.7013
 H8O  H5   H  HCH1  0   0.241  -33.6491   6.2252  -10.6733
 H8O  H6   H  HOH1  0   0.459  -33.2227   7.5277  -12.5706
 H8O  H7   H  HCH1  0   0.215  -32.0569   7.2907   -9.1735
 H8O  H8   H  HCH2  0   0.213  -33.3199   9.1539  -11.2257
 H8O  H9   H  HCH2  0   0.238  -34.0888   8.4375   -9.8114
 H8O  H10  H  HCH2  0   0.235  -33.3121  10.7994   -9.4048
 H8O  H11  H  HCH2  0   0.215  -32.5468   9.6494   -8.3215
 H8O  H12  H  HCH2  0   0.230  -30.8175  11.1638   -9.2183
 H8O  H13  H  HCH2  0   0.215  -31.3119  10.8005  -10.8671
 H8O  H14  H  HCH2  0   0.188  -30.1201   8.8569   -8.8441
 H8O  H15  H  HCH2  0   0.232  -29.3268   9.4719  -10.2928
 H8O  H16  H  HNH1  0   0.355  -30.1861   7.3585  -10.7291

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
 H8O  FAC  CAY  single    1.340  0.020  1.340
 H8O  FAD  CAY  single    1.337  0.020  1.337
 H8O  CAY  FAB  single    1.328  0.020  1.328
 H8O  CAY  CAR  single    1.509  0.020  1.509
 H8O  OAA  CAW  single    1.401  0.020  1.401
 H8O  CAK  CAR  aromatic  1.404  0.020  1.404
 H8O  CAK  CAS  aromatic  1.370  0.020  1.370
 H8O  CAR  NAP  aromatic  1.298  0.020  1.298
 H8O  CAW  CAS  single    1.508  0.020  1.508
 H8O  CAW  CAX  single    1.546  0.020  1.546
 H8O  CAS  CAU  aromatic  1.423  0.020  1.423
 H8O  NAQ  CAX  single    1.450  0.020  1.450
 H8O  NAQ  CAN  single    1.455  0.020  1.455
 H8O  NAP  CAV  aromatic  1.347  0.020  1.347
 H8O  CAO  CAX  single    1.527  0.020  1.527
 H8O  CAO  CAM  single    1.524  0.020  1.524
 H8O  CAL  CAN  single    1.520  0.020  1.520
 H8O  CAL  CAM  single    1.523  0.020  1.523
 H8O  CAU  CAV  aromatic  1.418  0.020  1.418
 H8O  CAU  CAJ  aromatic  1.415  0.020  1.415
 H8O  CAV  CAT  aromatic  1.421  0.020  1.421
 H8O  FAG  CAZ  single    1.337  0.020  1.337
 H8O  CAJ  CAH  aromatic  1.365  0.020  1.365
 H8O  CAT  CAZ  single    1.501  0.020  1.501
 H8O  CAT  CAI  aromatic  1.368  0.020  1.368
 H8O  FAE  CAZ  single    1.338  0.020  1.338
 H8O  CAZ  FAF  single    1.338  0.020  1.338
 H8O  CAH  CAI  aromatic  1.407  0.020  1.407
 H8O  CAI  H1   single    0.930  0.020  1.080
 H8O  CAH  H2   single    0.930  0.020  1.080
 H8O  CAJ  H3   single    0.930  0.020  1.080
 H8O  CAK  H4   single    0.930  0.020  1.080
 H8O  CAW  H5   single    0.970  0.020  1.090
 H8O  OAA  H6   single    0.850  0.020  0.980
 H8O  CAX  H7   single    0.970  0.020  1.090
 H8O  CAO  H8   single    0.970  0.020  1.090
 H8O  CAO  H9   single    0.970  0.020  1.090
 H8O  CAM  H10  single    0.970  0.020  1.090
 H8O  CAM  H11  single    0.970  0.020  1.090
 H8O  CAL  H12  single    0.970  0.020  1.090
 H8O  CAL  H13  single    0.970  0.020  1.090
 H8O  CAN  H14  single    0.970  0.020  1.090
 H8O  CAN  H15  single    0.970  0.020  1.090
 H8O  NAQ  H16  single    0.890  0.020  1.040

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
 H8O  CAT  CAZ  FAG  112.11  3.000
 H8O  CAT  CAZ  FAF  111.67  3.000
 H8O  FAG  CAZ  FAF  106.53  3.000
 H8O  FAF  CAZ  FAE  106.52  3.000
 H8O  CAT  CAZ  FAE  112.26  3.000
 H8O  FAG  CAZ  FAE  107.39  3.000
 H8O  CAV  CAT  CAI  120.04  3.000
 H8O  CAI  CAT  CAZ  120.67  3.000
 H8O  CAV  CAT  CAZ  119.29  3.000
 H8O  H1   CAI  CAH  118.63  3.000
 H8O  H1   CAI  CAT  121.05  3.000
 H8O  CAH  CAI  CAT  120.32  3.000
 H8O  H2   CAH  CAJ  120.00  3.000
 H8O  H2   CAH  CAI  119.21  3.000
 H8O  CAJ  CAH  CAI  120.78  3.000
 H8O  H3   CAJ  CAU  120.34  3.000
 H8O  H3   CAJ  CAH  118.95  3.000
 H8O  CAU  CAJ  CAH  120.71  3.000
 H8O  CAS  CAU  CAV  117.87  3.000
 H8O  CAV  CAU  CAJ  118.48  3.000
 H8O  CAS  CAU  CAJ  123.65  3.000
 H8O  NAP  CAV  CAU  122.32  3.000
 H8O  CAU  CAV  CAT  119.66  3.000
 H8O  NAP  CAV  CAT  118.02  3.000
 H8O  CAR  NAP  CAV  118.17  3.000
 H8O  CAK  CAR  CAY  119.11  3.000
 H8O  CAK  CAR  NAP  124.70  3.000
 H8O  CAY  CAR  NAP  116.17  3.000
 H8O  FAB  CAY  FAD  107.74  3.000
 H8O  FAB  CAY  FAC  107.56  3.000
 H8O  FAD  CAY  FAC  107.20  3.000
 H8O  FAB  CAY  CAR  112.59  3.000
 H8O  FAD  CAY  CAR  111.15  3.000
 H8O  FAC  CAY  CAR  110.36  3.000
 H8O  H4   CAK  CAS  120.67  3.000
 H8O  H4   CAK  CAR  120.55  3.000
 H8O  CAS  CAK  CAR  118.78  3.000
 H8O  CAW  CAS  CAK  120.63  3.000
 H8O  CAW  CAS  CAU  121.20  3.000
 H8O  CAK  CAS  CAU  118.16  3.000
 H8O  H5   CAW  CAX  106.37  3.000
 H8O  H5   CAW  OAA  110.22  3.000
 H8O  CAX  CAW  OAA  113.57  3.000
 H8O  H5   CAW  CAS  108.38  3.000
 H8O  CAX  CAW  CAS  110.46  3.000
 H8O  OAA  CAW  CAS  107.75  3.000
 H8O  H6   OAA  CAW  108.92  3.000
 H8O  H7   CAX  NAQ  111.66  3.000
 H8O  H7   CAX  CAO  106.39  3.000
 H8O  NAQ  CAX  CAO  109.84  3.000
 H8O  H7   CAX  CAW  106.46  3.000
 H8O  CAO  CAX  CAW  111.16  3.000
 H8O  NAQ  CAX  CAW  111.20  3.000
 H8O  H9   CAO  H8   107.24  3.000
 H8O  H9   CAO  CAM  110.72  3.000
 H8O  H8   CAO  CAM  108.77  3.000
 H8O  H9   CAO  CAX  109.18  3.000
 H8O  H8   CAO  CAX  110.36  3.000
 H8O  CAM  CAO  CAX  110.52  3.000
 H8O  H11  CAM  H10  106.77  3.000
 H8O  H11  CAM  CAL  109.37  3.000
 H8O  H10  CAM  CAL  110.90  3.000
 H8O  H11  CAM  CAO  109.17  3.000
 H8O  H10  CAM  CAO  110.34  3.000
 H8O  CAL  CAM  CAO  110.21  3.000
 H8O  H13  CAL  H12  107.17  3.000
 H8O  H13  CAL  CAN  109.30  3.000
 H8O  H12  CAL  CAN  109.66  3.000
 H8O  H13  CAL  CAM  109.71  3.000
 H8O  H12  CAL  CAM  110.77  3.000
 H8O  CAN  CAL  CAM  110.18  3.000
 H8O  H15  CAN  H14  106.87  3.000
 H8O  H15  CAN  NAQ  108.33  3.000
 H8O  H14  CAN  NAQ  112.11  3.000
 H8O  H15  CAN  CAL  110.34  3.000
 H8O  H14  CAN  CAL  108.68  3.000
 H8O  NAQ  CAN  CAL  110.45  3.000
 H8O  H16  NAQ  CAN  108.37  3.000
 H8O  H16  NAQ  CAX  109.83  3.000
 H8O  CAN  NAQ  CAX  112.36  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
 H8O  CONST_01  CAR  NAP  CAV  CAT   180.00   0.0  0
 H8O  CONST_02  CAS  CAU  CAV  CAT   180.00   0.0  0
 H8O  CONST_03  CAJ  CAU  CAV  CAT     0.00   0.0  0
 H8O  CONST_04  CAJ  CAH  CAI  CAT     0.00   0.0  0
 H8O  CONST_05  NAP  CAV  CAT  CAI   180.00   0.0  0
 H8O  CONST_06  CAU  CAV  CAT  CAI     0.00   0.0  0
 H8O  CONST_07  CAU  CAJ  CAH  CAI     0.00   0.0  0
 H8O  CONST_08  CAS  CAU  CAJ  CAH   180.00   0.0  0
 H8O  CONST_09  CAV  CAU  CAJ  CAH     0.00   0.0  0
 H8O  CONST_10  CAV  CAT  CAI  CAH     0.00   0.0  0
 H8O  CONST_11  CAK  CAS  CAU  CAJ   180.00   0.0  0
 H8O  CONST_12  NAP  CAV  CAU  CAJ   180.00   0.0  0
 H8O  CONST_13  CAR  CAK  CAS  CAU     0.00   0.0  0
 H8O  CONST_14  CAR  NAP  CAV  CAU     0.00   0.0  0
 H8O  CONST_15  CAK  CAR  NAP  CAV     0.00   0.0  0
 H8O  CONST_16  CAK  CAS  CAU  CAV     0.00   0.0  0
 H8O  CONST_17  CAS  CAK  CAR  NAP     0.00   0.0  0
 H8O  CONST_18  CAS  CAU  CAV  NAP     0.00   0.0  0
 H8O  CONST_19  NAP  CAV  CAT  CAZ     0.00   0.0  0
 H8O  CONST_20  CAU  CAV  CAT  CAZ   180.00   0.0  0
 H8O  CONST_21  CAH  CAI  CAT  CAZ   180.00   0.0  0
 H8O  CONST_22  CAW  CAS  CAU  CAJ     0.00   0.0  0
 H8O  CONST_23  CAY  CAR  NAP  CAV   180.00   0.0  0
 H8O  CONST_24  CAW  CAS  CAU  CAV   180.00   0.0  0
 H8O  CONST_25  CAW  CAS  CAK  CAR   180.00   0.0  0
 H8O  CONST_26  CAS  CAK  CAR  CAY   180.00   0.0  0
 H8O  CONST_27  H2   CAH  CAI  CAT   180.00   0.0  0
 H8O  CONST_28  H3   CAJ  CAH  CAI   180.00   0.0  0
 H8O  CONST_29  H1   CAI  CAH  CAJ   180.00   0.0  0
 H8O  CONST_30  H4   CAK  CAS  CAU   180.00   0.0  0
 H8O  CONST_31  H2   CAH  CAJ  CAU   180.00   0.0  0
 H8O  CONST_32  H3   CAJ  CAU  CAV   180.00   0.0  0
 H8O  CONST_33  H1   CAI  CAT  CAV   180.00   0.0  0
 H8O  CONST_34  H4   CAK  CAR  NAP   180.00   0.0  0
 H8O  CONST_35  H3   CAJ  CAU  CAS     0.00   0.0  0
 H8O  Var_01    CAL  CAN  NAQ  CAX   -60.59  30.0  1
 H8O  Var_02    CAL  CAM  CAO  CAX    54.36  30.0  1
 H8O  Var_03    CAN  CAL  CAM  CAO   -54.13  30.0  1
 H8O  Var_04    NAQ  CAN  CAL  CAM    56.58  30.0  1
 H8O  Var_05    H14  CAN  NAQ  CAX    60.77  30.0  1
 H8O  Var_06    H15  CAN  NAQ  CAX   178.45  30.0  1
 H8O  Var_07    H10  CAM  CAO  CAX   177.17  30.0  1
 H8O  Var_08    H11  CAM  CAO  CAX   -65.78  30.0  1
 H8O  Var_09    H12  CAL  CAM  CAO  -175.64  30.0  1
 H8O  Var_10    H13  CAL  CAM  CAO    66.24  30.0  1
 H8O  Var_11    H14  CAN  CAL  CAM   -66.79  30.0  1
 H8O  Var_12    H15  CAN  CAL  CAM   176.34  30.0  1
 H8O  Var_13    H16  NAQ  CAN  CAL   177.87  30.0  1
 H8O  Var_14    H8   CAO  CAM  CAL   -66.95  30.0  1
 H8O  Var_15    H9   CAO  CAM  CAL   175.46  30.0  1
 H8O  Var_16    H10  CAM  CAL  CAN  -176.62  30.0  1
 H8O  Var_17    H11  CAM  CAL  CAN    65.89  30.0  1
 H8O  Var_18    H12  CAL  CAN  NAQ   178.76  30.0  1
 H8O  Var_19    H13  CAL  CAN  NAQ   -64.03  30.0  1
 H8O  Var_20    CAV  CAT  CAZ  FAE    63.02  30.0  2
 H8O  Var_21    CAI  CAT  CAZ  FAE  -117.42  30.0  2
 H8O  Var_22    CAV  CAT  CAZ  FAF  -177.42  30.0  2
 H8O  Var_23    CAI  CAT  CAZ  FAF     2.14  30.0  2
 H8O  Var_24    CAV  CAT  CAZ  FAG   -57.96  30.0  2
 H8O  Var_25    CAI  CAT  CAZ  FAG   121.60  30.0  2
 H8O  Var_26    FAC  CAY  CAR  NAP   103.77  30.0  3
 H8O  Var_27    FAD  CAY  CAR  NAP  -137.42  30.0  3
 H8O  Var_28    FAB  CAY  CAR  NAP   -16.43  30.0  3
 H8O  Var_29    CAK  CAR  CAY  FAC   -74.43  30.0  2
 H8O  Var_30    CAK  CAR  CAY  FAD    44.38  30.0  2
 H8O  Var_31    CAK  CAR  CAY  FAB   165.37  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
 H8O  chir_01  CAW  OAA  CAS  CAX  negativ
 H8O  chir_02  CAX  NAQ  CAO  CAW  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
 H8O  plan-1  CAZ  0.020
 H8O  plan-1  CAT  0.020
 H8O  plan-1  CAI  0.020
 H8O  plan-1  CAH  0.020
 H8O  plan-1  CAJ  0.020
 H8O  plan-1  CAU  0.020
 H8O  plan-1  CAV  0.020
 H8O  plan-1  NAP  0.020
 H8O  plan-1  CAR  0.020
 H8O  plan-1  CAY  0.020
 H8O  plan-1  CAK  0.020
 H8O  plan-1  CAS  0.020
 H8O  plan-1  CAW  0.020
 H8O  plan-1  H1   0.020
 H8O  plan-1  H2   0.020
 H8O  plan-1  H3   0.020
 H8O  plan-1  H4   0.020

