# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:42:59 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: (2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1C(=S)N2CCCC2
#
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
 0QW  0QW  (2-hydroxyphenyl)(pyrrolidin-1-yl)methanethione  ligand  27  14  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0QW
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
 0QW  C8   C  CH2   0  -0.258   2.8436  -0.3688  -0.0525
 0QW  C9   C  CH2   0  -0.490   3.6381   0.8932   0.2592
 0QW  C10  C  CH2   0  -0.473   2.7829   2.0040  -0.3406
 0QW  C11  C  CH2   0  -0.273   1.3681   1.5514  -0.0122
 0QW  N1   N  NT    0  -0.372   1.4567   0.0897  -0.1020
 0QW  C7   C  C     0   0.168   0.4417  -0.7304  -0.2764
 0QW  S1   S  S1    0  -0.375   0.6165  -2.3760  -0.5040
 0QW  C6   C  CR6   0  -0.094  -0.9195  -0.1354  -0.2881
 0QW  C5   C  CR16  0  -0.252  -1.6422  -0.0744  -1.4743
 0QW  C4   C  CR16  0  -0.276  -2.9199   0.4632  -1.5040
 0QW  C3   C  CR16  0  -0.246  -3.4924   0.9210  -0.3245
 0QW  C2   C  CR16  0  -0.377  -2.7948   0.8457   0.8710
 0QW  C1   C  CR6   0   0.363  -1.5063   0.3190   0.8956
 0QW  O1   O  OH1   0  -0.622  -0.7854   0.2099   2.0273
 0QW  H1   H  HCH2  0   0.252   3.1151  -0.7974  -1.0207
 0QW  H2   H  HCH2  0   0.259   2.9556  -1.1546   0.6946
 0QW  H3   H  HCH2  0   0.244   3.7279   1.0287   1.3390
 0QW  H4   H  HCH2  0   0.259   4.6444   0.8513  -0.1547
 0QW  H5   H  HCH2  0   0.258   3.0015   2.9876   0.0724
 0QW  H6   H  HCH2  0   0.245   2.9223   2.0534  -1.4224
 0QW  H7   H  HCH2  0   0.258   1.0876   1.8454   1.0011
 0QW  H8   H  HCH2  0   0.270   0.6187   1.9363  -0.7014
 0QW  H9   H  HCR6  0   0.260  -1.1882  -0.4462  -2.3841
 0QW  H10  H  HCR6  0   0.257  -3.4644   0.5201  -2.4367
 0QW  H11  H  HCR6  0   0.263  -4.4910   1.3383  -0.3297
 0QW  H12  H  HCR6  0   0.274  -3.2531   1.1906   1.7909
 0QW  H13  H  HOH1  0   0.478  -1.2738   0.5722   2.7753

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
 0QW  S1   C7   double    1.670  0.020  1.670
 0QW  C8   N1   single    1.462  0.020  1.462
 0QW  C8   C9   single    1.524  0.020  1.524
 0QW  C5   C4   aromatic  1.386  0.020  1.386
 0QW  C5   C6   aromatic  1.390  0.020  1.390
 0QW  C7   N1   single    1.317  0.020  1.317
 0QW  C7   C6   single    1.486  0.020  1.486
 0QW  N1   C11  single    1.467  0.020  1.467
 0QW  C4   C3   aromatic  1.389  0.020  1.389
 0QW  C6   C1   aromatic  1.397  0.020  1.397
 0QW  C9   C10  single    1.525  0.020  1.525
 0QW  C11  C10  single    1.521  0.020  1.521
 0QW  C3   C2   aromatic  1.386  0.020  1.386
 0QW  C1   C2   aromatic  1.392  0.020  1.392
 0QW  C1   O1   single    1.346  0.020  1.346
 0QW  C8   H1   single    0.970  0.020  1.090
 0QW  C8   H2   single    0.970  0.020  1.090
 0QW  C9   H3   single    0.970  0.020  1.090
 0QW  C9   H4   single    0.970  0.020  1.090
 0QW  C10  H5   single    0.970  0.020  1.090
 0QW  C10  H6   single    0.970  0.020  1.090
 0QW  C11  H7   single    0.970  0.020  1.090
 0QW  C11  H8   single    0.970  0.020  1.090
 0QW  C5   H9   single    0.930  0.020  1.080
 0QW  C4   H10  single    0.930  0.020  1.080
 0QW  C3   H11  single    0.930  0.020  1.080
 0QW  C2   H12  single    0.930  0.020  1.080
 0QW  O1   H13  single    0.850  0.020  0.980

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
 0QW  H2   C8   H1   107.39  3.000
 0QW  H2   C8   N1   110.30  3.000
 0QW  H1   C8   N1   109.19  3.000
 0QW  H2   C8   C9   113.78  3.000
 0QW  H1   C8   C9   112.12  3.000
 0QW  N1   C8   C9   104.00  3.000
 0QW  H4   C9   H3   107.74  3.000
 0QW  H4   C9   C10  113.38  3.000
 0QW  H3   C9   C10  110.17  3.000
 0QW  H4   C9   C8   111.86  3.000
 0QW  H3   C9   C8   110.36  3.000
 0QW  C10  C9   C8   103.32  3.000
 0QW  H6   C10  H5   108.02  3.000
 0QW  H6   C10  C11  110.25  3.000
 0QW  H5   C10  C11  111.94  3.000
 0QW  H6   C10  C9   110.55  3.000
 0QW  H5   C10  C9   113.34  3.000
 0QW  C11  C10  C9   102.71  3.000
 0QW  H8   C11  H7   108.39  3.000
 0QW  H8   C11  N1   110.80  3.000
 0QW  H7   C11  N1   109.91  3.000
 0QW  H8   C11  C10  113.48  3.000
 0QW  H7   C11  C10  111.05  3.000
 0QW  N1   C11  C10  103.12  3.000
 0QW  C7   N1   C11  125.60  3.000
 0QW  C11  N1   C8   111.58  3.000
 0QW  C7   N1   C8   122.73  3.000
 0QW  C6   C7   S1   119.30  3.000
 0QW  C6   C7   N1   117.26  3.000
 0QW  S1   C7   N1   123.44  3.000
 0QW  C1   C6   C5   119.36  3.000
 0QW  C1   C6   C7   120.56  3.000
 0QW  C5   C6   C7   120.03  3.000
 0QW  H9   C5   C4   120.10  3.000
 0QW  H9   C5   C6   118.94  3.000
 0QW  C4   C5   C6   120.95  3.000
 0QW  H10  C4   C3   120.50  3.000
 0QW  H10  C4   C5   120.19  3.000
 0QW  C3   C4   C5   119.31  3.000
 0QW  H11  C3   C2   119.30  3.000
 0QW  H11  C3   C4   120.23  3.000
 0QW  C2   C3   C4   120.47  3.000
 0QW  H12  C2   C1   119.77  3.000
 0QW  H12  C2   C3   120.12  3.000
 0QW  C1   C2   C3   120.11  3.000
 0QW  O1   C1   C2   122.76  3.000
 0QW  O1   C1   C6   117.45  3.000
 0QW  C2   C1   C6   119.78  3.000
 0QW  H13  O1   C1   110.52  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
 0QW  CONST_01  C3   C4   C5   C6     0.00   0.0  0
 0QW  CONST_02  C3   C2   C1   C6     0.00   0.0  0
 0QW  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 0QW  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 0QW  CONST_05  C1   C6   C5   C4     0.00   0.0  0
 0QW  CONST_06  C1   C2   C3   C4     0.00   0.0  0
 0QW  CONST_07  C4   C5   C6   C7   180.00   0.0  0
 0QW  CONST_08  C2   C1   C6   C7   180.00   0.0  0
 0QW  CONST_09  O1   C1   C6   C5   180.00   0.0  0
 0QW  CONST_10  O1   C1   C2   C3   180.00   0.0  0
 0QW  CONST_11  H10  C4   C5   C6   180.00   0.0  0
 0QW  CONST_12  H12  C2   C1   C6   180.00   0.0  0
 0QW  CONST_13  H11  C3   C4   C5   180.00   0.0  0
 0QW  CONST_14  H9   C5   C4   C3   180.00   0.0  0
 0QW  Var_01    C10  C11  N1   C8    17.15  30.0  1
 0QW  Var_02    C11  C10  C9   C8    38.97  30.0  1
 0QW  Var_03    C11  N1   C8   C9     7.14  30.0  1
 0QW  Var_04    N1   C11  C10  C9   -34.23  30.0  1
 0QW  Var_05    N1   C8   C9   C10  -28.49  30.0  1
 0QW  Var_06    C6   C7   N1   C8   179.16  30.0  3
 0QW  Var_07    C5   C6   C7   N1   109.52  30.0  2

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
 0QW  plan-1  C7   0.020
 0QW  plan-1  C6   0.020
 0QW  plan-1  C5   0.020
 0QW  plan-1  C4   0.020
 0QW  plan-1  C3   0.020
 0QW  plan-1  C2   0.020
 0QW  plan-1  C1   0.020
 0QW  plan-1  O1   0.020
 0QW  plan-1  H9   0.020
 0QW  plan-1  H10  0.020
 0QW  plan-1  H11  0.020
 0QW  plan-1  H12  0.020
 0QW  plan-2  N1   0.020
 0QW  plan-2  C7   0.020
 0QW  plan-2  S1   0.020
 0QW  plan-2  C6   0.020

