# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 06:26:21 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1CCN(CC1)C(=S)c2c[nH]c3ccccc23
#
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
 0QV  0QV  (4-hydroxypiperidin-1-yl)(1H-indol-3-yl)methanethione  ligand  34  18  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0QV
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
 0QV  CAJ  C  CH2   0  -0.339   1.6371  -1.1935   0.8076
 0QV  CAH  C  CH2   0  -0.477   2.6860  -1.7112  -0.1654
 0QV  CAQ  C  CH1   0   0.068   3.9983  -0.9567   0.0235
 0QV  OAA  O  OH1   0  -0.671   4.9677  -1.3079  -0.9376
 0QV  CAI  C  CH2   0  -0.458   3.7522   0.5395  -0.0739
 0QV  CAK  C  CH2   0  -0.322   2.6639   0.9881   0.8941
 0QV  NAR  N  NT    0  -0.385   1.4359   0.2446   0.6449
 0QV  CAM  C  C     0   0.116   0.2723   0.8377   0.3761
 0QV  SAB  S  S1    0  -0.389   0.0202   2.4913   0.5337
 0QV  CAN  C  CR5   0  -0.071  -0.8358   0.0147  -0.1090
 0QV  CAP  C  CR56  0   0.062  -2.2147   0.0788   0.2931
 0QV  CAF  C  CR16  0  -0.361  -2.9175   0.7878   1.2736
 0QV  CAD  C  CR16  0  -0.266  -4.2741   0.5702   1.4094
 0QV  CAC  C  CR16  0  -0.282  -4.9525  -0.3426   0.5849
 0QV  CAE  C  CR16  0  -0.300  -4.2846  -1.0579  -0.3888
 0QV  CAO  C  CR56  0   0.352  -2.9154  -0.8349  -0.5202
 0QV  NAL  N  NR15  0  -0.678  -2.0118  -1.3978  -1.3800
 0QV  CAG  C  CR15  0  -0.021  -0.7770  -0.9017  -1.1323
 0QV  H1   H  HCH2  0   0.287   0.6991  -1.7275   0.7027
 0QV  H2   H  HCH2  0   0.265   1.9823  -1.3532   1.8346
 0QV  H3   H  HCH2  0   0.253   2.8301  -2.7802   0.0131
 0QV  H4   H  HCH2  0   0.234   2.3372  -1.5943  -1.1964
 0QV  H5   H  HCH1  0   0.198   4.3641  -1.1739   1.0397
 0QV  H6   H  HOH1  0   0.450   5.1658  -2.2446  -0.8399
 0QV  H7   H  HCH2  0   0.254   4.6671   1.0916   0.1527
 0QV  H8   H  HCH2  0   0.235   3.4541   0.7992  -1.0942
 0QV  H9   H  HCH2  0   0.251   2.9717   0.8135   1.9301
 0QV  H10  H  HCH2  0   0.275   2.4659   2.0501   0.7852
 0QV  H11  H  HCR6  0   0.239  -2.4047   1.4984   1.9078
 0QV  H12  H  HCR6  0   0.249  -4.8295   1.1120   2.1640
 0QV  H13  H  HCR6  0   0.253  -6.0165  -0.4894   0.7173
 0QV  H14  H  HCR6  0   0.264  -4.8033  -1.7658  -1.0225
 0QV  H15  H  HNR5  0   0.418  -2.2242  -2.0658  -2.1029
 0QV  H16  H  HCR5  0   0.299   0.0652  -1.2111  -1.7314

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
 0QV  OAA  CAQ  single    1.409  0.020  1.409
 0QV  CAQ  CAI  single    1.519  0.020  1.519
 0QV  CAQ  CAH  single    1.526  0.020  1.526
 0QV  CAI  CAK  single    1.524  0.020  1.524
 0QV  CAH  CAJ  single    1.521  0.020  1.521
 0QV  CAK  NAR  single    1.457  0.020  1.457
 0QV  CAJ  NAR  single    1.461  0.020  1.461
 0QV  NAR  CAM  single    1.333  0.020  1.333
 0QV  SAB  CAM  double    1.680  0.020  1.680
 0QV  CAM  CAN  single    1.463  0.020  1.463
 0QV  CAN  CAP  aromatic  1.438  0.020  1.438
 0QV  CAN  CAG  aromatic  1.375  0.020  1.375
 0QV  CAF  CAP  aromatic  1.399  0.020  1.399
 0QV  CAF  CAD  aromatic  1.381  0.020  1.381
 0QV  CAP  CAO  aromatic  1.410  0.020  1.410
 0QV  CAG  NAL  aromatic  1.354  0.020  1.354
 0QV  CAD  CAC  aromatic  1.405  0.020  1.405
 0QV  CAO  NAL  aromatic  1.368  0.020  1.368
 0QV  CAO  CAE  aromatic  1.393  0.020  1.393
 0QV  CAC  CAE  aromatic  1.381  0.020  1.381
 0QV  CAJ  H1   single    0.970  0.020  1.090
 0QV  CAJ  H2   single    0.970  0.020  1.090
 0QV  CAH  H3   single    0.970  0.020  1.090
 0QV  CAH  H4   single    0.970  0.020  1.090
 0QV  CAQ  H5   single    0.970  0.020  1.090
 0QV  OAA  H6   single    0.850  0.020  0.980
 0QV  CAI  H7   single    0.970  0.020  1.090
 0QV  CAI  H8   single    0.970  0.020  1.090
 0QV  CAK  H9   single    0.970  0.020  1.090
 0QV  CAK  H10  single    0.970  0.020  1.090
 0QV  CAF  H11  single    0.930  0.020  1.080
 0QV  CAD  H12  single    0.930  0.020  1.080
 0QV  CAC  H13  single    0.930  0.020  1.080
 0QV  CAE  H14  single    0.930  0.020  1.080
 0QV  NAL  H15  single    0.860  0.020  1.020
 0QV  CAG  H16  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
 0QV  H2   CAJ  H1   106.95  3.000
 0QV  H2   CAJ  NAR  106.94  3.000
 0QV  H1   CAJ  NAR  110.78  3.000
 0QV  H2   CAJ  CAH  109.44  3.000
 0QV  H1   CAJ  CAH  111.52  3.000
 0QV  NAR  CAJ  CAH  111.02  3.000
 0QV  H4   CAH  H3   107.47  3.000
 0QV  H4   CAH  CAQ  109.75  3.000
 0QV  H3   CAH  CAQ  110.49  3.000
 0QV  H4   CAH  CAJ  110.26  3.000
 0QV  H3   CAH  CAJ  108.61  3.000
 0QV  CAQ  CAH  CAJ  110.22  3.000
 0QV  H5   CAQ  CAI  107.88  3.000
 0QV  H5   CAQ  OAA  110.58  3.000
 0QV  CAI  CAQ  OAA  108.24  3.000
 0QV  H5   CAQ  CAH  107.59  3.000
 0QV  CAI  CAQ  CAH  109.86  3.000
 0QV  OAA  CAQ  CAH  112.58  3.000
 0QV  H6   OAA  CAQ  108.35  3.000
 0QV  H8   CAI  H7   107.56  3.000
 0QV  H8   CAI  CAK  109.14  3.000
 0QV  H7   CAI  CAK  108.52  3.000
 0QV  H8   CAI  CAQ  109.73  3.000
 0QV  H7   CAI  CAQ  110.41  3.000
 0QV  CAK  CAI  CAQ  111.40  3.000
 0QV  H10  CAK  H9   107.59  3.000
 0QV  H10  CAK  NAR  109.17  3.000
 0QV  H9   CAK  NAR  108.51  3.000
 0QV  H10  CAK  CAI  110.76  3.000
 0QV  H9   CAK  CAI  110.69  3.000
 0QV  NAR  CAK  CAI  110.06  3.000
 0QV  CAM  NAR  CAK  122.89  3.000
 0QV  CAM  NAR  CAJ  125.48  3.000
 0QV  CAK  NAR  CAJ  111.54  3.000
 0QV  CAN  CAM  SAB  118.11  3.000
 0QV  CAN  CAM  NAR  118.53  3.000
 0QV  SAB  CAM  NAR  123.35  3.000
 0QV  CAG  CAN  CAP  106.20  3.000
 0QV  CAG  CAN  CAM  126.11  3.000
 0QV  CAP  CAN  CAM  127.48  3.000
 0QV  CAO  CAP  CAF  118.88  3.000
 0QV  CAO  CAP  CAN  106.64  3.000
 0QV  CAF  CAP  CAN  134.45  3.000
 0QV  H11  CAF  CAD  120.78  3.000
 0QV  H11  CAF  CAP  120.37  3.000
 0QV  CAD  CAF  CAP  118.86  3.000
 0QV  H12  CAD  CAC  119.12  3.000
 0QV  H12  CAD  CAF  119.60  3.000
 0QV  CAC  CAD  CAF  121.28  3.000
 0QV  H13  CAC  CAE  119.45  3.000
 0QV  H13  CAC  CAD  119.42  3.000
 0QV  CAE  CAC  CAD  121.13  3.000
 0QV  H14  CAE  CAO  121.35  3.000
 0QV  H14  CAE  CAC  121.33  3.000
 0QV  CAO  CAE  CAC  117.32  3.000
 0QV  NAL  CAO  CAE  129.96  3.000
 0QV  CAE  CAO  CAP  122.53  3.000
 0QV  NAL  CAO  CAP  107.51  3.000
 0QV  H15  NAL  CAG  124.54  3.000
 0QV  H15  NAL  CAO  125.78  3.000
 0QV  CAG  NAL  CAO  109.67  3.000
 0QV  H16  CAG  NAL  120.36  3.000
 0QV  H16  CAG  CAN  129.63  3.000
 0QV  NAL  CAG  CAN  109.97  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
 0QV  CONST_01  CAD  CAF  CAP  CAN  180.00   0.0  0
 0QV  CONST_02  NAL  CAO  CAP  CAN    0.00   0.0  0
 0QV  CONST_03  CAE  CAO  CAP  CAN  180.00   0.0  0
 0QV  CONST_04  CAO  NAL  CAG  CAN    0.00   0.0  0
 0QV  CONST_05  NAL  CAG  CAN  CAP    0.00   0.0  0
 0QV  CONST_06  CAC  CAD  CAF  CAP    0.00   0.0  0
 0QV  CONST_07  CAG  NAL  CAO  CAP    0.00   0.0  0
 0QV  CONST_08  CAC  CAE  CAO  CAP    0.00   0.0  0
 0QV  CONST_09  CAG  CAN  CAP  CAF  180.00   0.0  0
 0QV  CONST_10  NAL  CAO  CAP  CAF  180.00   0.0  0
 0QV  CONST_11  CAE  CAO  CAP  CAF    0.00   0.0  0
 0QV  CONST_12  CAE  CAC  CAD  CAF    0.00   0.0  0
 0QV  CONST_13  CAO  CAP  CAF  CAD    0.00   0.0  0
 0QV  CONST_14  CAO  CAE  CAC  CAD    0.00   0.0  0
 0QV  CONST_15  NAL  CAO  CAE  CAC  180.00   0.0  0
 0QV  CONST_16  CAG  NAL  CAO  CAE  180.00   0.0  0
 0QV  CONST_17  CAG  CAN  CAP  CAO    0.00   0.0  0
 0QV  CONST_18  CAF  CAP  CAN  CAM    0.00   0.0  0
 0QV  CONST_19  CAO  CAP  CAN  CAM  180.00   0.0  0
 0QV  CONST_20  NAL  CAG  CAN  CAM  180.00   0.0  0
 0QV  CONST_21  H11  CAF  CAP  CAN    0.00   0.0  0
 0QV  CONST_22  H15  NAL  CAG  CAN  180.00   0.0  0
 0QV  CONST_23  H16  CAG  CAN  CAP  180.00   0.0  0
 0QV  CONST_24  H12  CAD  CAF  CAP  180.00   0.0  0
 0QV  CONST_25  H14  CAE  CAO  CAP  180.00   0.0  0
 0QV  CONST_26  H13  CAC  CAD  CAF  180.00   0.0  0
 0QV  Var_01    CAI  CAK  NAR  CAJ   59.52  30.0  1
 0QV  Var_02    CAK  NAR  CAJ  CAH  -60.34  30.0  1
 0QV  Var_03    NAR  CAK  CAI  CAQ  -56.70  30.0  1
 0QV  Var_04    NAR  CAJ  CAH  CAQ   56.89  30.0  1
 0QV  Var_05    CAN  CAM  NAR  CAJ  -15.46  30.0  2
 0QV  Var_06    CAP  CAN  CAM  NAR  136.98  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
 0QV  chir_01  CAQ  OAA  CAI  CAH  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
 0QV  plan-1  CAM  0.020
 0QV  plan-1  CAN  0.020
 0QV  plan-1  CAP  0.020
 0QV  plan-1  CAF  0.020
 0QV  plan-1  CAD  0.020
 0QV  plan-1  CAC  0.020
 0QV  plan-1  CAE  0.020
 0QV  plan-1  CAO  0.020
 0QV  plan-1  NAL  0.020
 0QV  plan-1  CAG  0.020
 0QV  plan-1  H11  0.020
 0QV  plan-1  H12  0.020
 0QV  plan-1  H13  0.020
 0QV  plan-1  H14  0.020
 0QV  plan-1  H15  0.020
 0QV  plan-1  H16  0.020
 0QV  plan-2  NAR  0.020
 0QV  plan-2  CAM  0.020
 0QV  plan-2  SAB  0.020
 0QV  plan-2  CAN  0.020

