# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 02:04:45 2021
#   Inital geometry file: a 61 line input string
#   Ligand name: (2-methylsulfonylphenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccccc1CO
#
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
 P6H  P6H  (2-methylsulfonylphenyl)methanol  ligand  22  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P6H
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
 P6H  C01  C  CH3   0  -0.816  -20.7055  -19.3314   0.1272
 P6H  C04  C  CR6   0  -0.193  -19.1323  -20.7128   2.0670
 P6H  C05  C  CR6   0   0.075  -18.9074  -21.3586   3.2920
 P6H  C06  C  CH2   0  -0.202  -19.9189  -21.3579   4.4141
 P6H  C07  C  CR16  0  -0.295  -17.7061  -22.0435   3.4382
 P6H  C08  C  CR16  0  -0.222  -16.7652  -22.0848   2.4179
 P6H  C09  C  CR16  0  -0.253  -17.0055  -21.4401   1.2174
 P6H  C10  C  CR16  0  -0.233  -18.1945  -20.7483   1.0439
 P6H  O03  O  OS    0  -0.672  -21.7703  -20.6562   2.1226
 P6H  O11  O  OS    0  -0.671  -20.5204  -18.5456   2.6292
 P6H  S02  S  S     0   1.190  -20.6343  -19.7766   1.8465
 P6H  H1   H  HCH3  0   0.328  -21.6634  -18.8250   0.0107
 P6H  H2   H  HCH3  0   0.301  -19.9015  -18.6475  -0.1306
 P6H  H3   H  HCH3  0   0.303  -20.6836  -20.2205  -0.4974
 P6H  H4   H  HCH2  0   0.218  -20.3065  -20.3433   4.5620
 P6H  H5   H  HCH2  0   0.240  -20.7692  -21.9793   4.1119
 P6H  H7   H  HCR6  0   0.272  -17.4965  -22.5561   4.3655
 P6H  H8   H  HCR6  0   0.270  -15.8412  -22.6277   2.5680
 P6H  H9   H  HCR6  0   0.273  -16.2788  -21.4671   0.4175
 P6H  H10  H  HCR6  0   0.286  -18.3700  -20.2456   0.1035
 P6H  O1   O  OH1   0  -0.663  -19.3197  -21.8421   5.5863
 P6H  H6   H  HOH1  0   0.467  -20.0173  -22.0166   6.2241

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
 P6H  C01  S02  single    1.777  0.020  1.777
 P6H  C10  C09  aromatic  1.386  0.020  1.386
 P6H  C10  C04  aromatic  1.388  0.020  1.388
 P6H  C09  C08  aromatic  1.384  0.020  1.384
 P6H  S02  C04  single    1.784  0.020  1.784
 P6H  S02  O03  double    1.463  0.020  1.463
 P6H  S02  O11  double    1.463  0.020  1.463
 P6H  C04  C05  aromatic  1.403  0.020  1.403
 P6H  C08  C07  aromatic  1.388  0.020  1.388
 P6H  C05  C07  aromatic  1.391  0.020  1.391
 P6H  C05  C06  single    1.511  0.020  1.511
 P6H  C01  H1   single    0.970  0.020  1.090
 P6H  C01  H2   single    0.970  0.020  1.090
 P6H  C01  H3   single    0.970  0.020  1.090
 P6H  C06  H4   single    0.970  0.020  1.090
 P6H  C06  H5   single    0.970  0.020  1.090
 P6H  C07  H7   single    0.930  0.020  1.080
 P6H  C08  H8   single    0.930  0.020  1.080
 P6H  C09  H9   single    0.930  0.020  1.080
 P6H  C10  H10  single    0.930  0.020  1.080
 P6H  C06  O1   single    1.403  0.020  1.403
 P6H  O1   H6   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
 P6H  H3   C01  H2   111.32  3.000
 P6H  H3   C01  H1   109.66  3.000
 P6H  H2   C01  H1   109.42  3.000
 P6H  H3   C01  S02  110.50  3.000
 P6H  H2   C01  S02  110.95  3.000
 P6H  H1   C01  S02  104.78  3.000
 P6H  S02  C04  C10  119.42  3.000
 P6H  S02  C04  C05  118.98  3.000
 P6H  C10  C04  C05  121.56  3.000
 P6H  C07  C05  C06  120.04  3.000
 P6H  C06  C05  C04  122.75  3.000
 P6H  C07  C05  C04  117.19  3.000
 P6H  O1   C06  H5   111.49  3.000
 P6H  O1   C06  H4   110.96  3.000
 P6H  H5   C06  H4   106.72  3.000
 P6H  O1   C06  C05  109.54  3.000
 P6H  H5   C06  C05  108.33  3.000
 P6H  H4   C06  C05  109.72  3.000
 P6H  H7   C07  C08  119.03  3.000
 P6H  H7   C07  C05  119.45  3.000
 P6H  C08  C07  C05  121.52  3.000
 P6H  H8   C08  C09  120.16  3.000
 P6H  H8   C08  C07  119.45  3.000
 P6H  C09  C08  C07  120.39  3.000
 P6H  H9   C09  C10  119.76  3.000
 P6H  H9   C09  C08  120.90  3.000
 P6H  C10  C09  C08  119.34  3.000
 P6H  H10  C10  C09  118.70  3.000
 P6H  H10  C10  C04  121.31  3.000
 P6H  C09  C10  C04  119.99  3.000
 P6H  O11  S02  O03  117.73  3.000
 P6H  O11  S02  C04  108.06  3.000
 P6H  O03  S02  C04  108.36  3.000
 P6H  O11  S02  C01  108.05  3.000
 P6H  O03  S02  C01  107.58  3.000
 P6H  C04  S02  C01  106.54  3.000
 P6H  H6   O1   C06  107.89  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
 P6H  CONST_01  C08  C09  C10  C04     0.00   0.0  0
 P6H  CONST_02  C08  C07  C05  C04     0.00   0.0  0
 P6H  CONST_03  C09  C10  C04  C05     0.00   0.0  0
 P6H  CONST_04  C09  C08  C07  C05     0.00   0.0  0
 P6H  CONST_05  C10  C09  C08  C07     0.00   0.0  0
 P6H  CONST_06  C10  C04  C05  C07     0.00   0.0  0
 P6H  CONST_07  C10  C04  C05  C06   180.00   0.0  0
 P6H  CONST_08  C08  C07  C05  C06   180.00   0.0  0
 P6H  CONST_09  S02  C04  C05  C07   180.00   0.0  0
 P6H  CONST_10  S02  C04  C10  C09   180.00   0.0  0
 P6H  CONST_11  H9   C09  C10  C04   180.00   0.0  0
 P6H  CONST_12  H7   C07  C05  C04   180.00   0.0  0
 P6H  CONST_13  H10  C10  C04  C05   180.00   0.0  0
 P6H  CONST_14  H8   C08  C07  C05   180.00   0.0  0
 P6H  Var_01    C10  C04  S02  C01    11.15  30.0  2
 P6H  Var_02    O1   C06  C05  C04  -168.29  30.0  2
 P6H  Var_03    H1   C01  S02  C04   176.09  30.0  3

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
 P6H  plan-1  C04  0.020
 P6H  plan-1  C05  0.020
 P6H  plan-1  C06  0.020
 P6H  plan-1  C07  0.020
 P6H  plan-1  C08  0.020
 P6H  plan-1  C09  0.020
 P6H  plan-1  C10  0.020
 P6H  plan-1  S02  0.020
 P6H  plan-1  H7   0.020
 P6H  plan-1  H8   0.020
 P6H  plan-1  H9   0.020
 P6H  plan-1  H10  0.020

