# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 21:16:25 2022
#   Inital geometry file: a 87 line input string
#   Ligand name: 1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(cc1)[S](=O)(=O)N2CCC(O)CC2
#
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
 V0T  V0T  1-[4-(hydroxymethyl)phenyl]sulfonylpiperidin-4-ol  ligand  35  18  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V0T
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
 V0T  C02  C  CH1   0   0.044  -23.1048  23.4395  -3.4413
 V0T  C03  C  CH2   0  -0.538  -22.1701  22.4730  -2.7287
 V0T  C04  C  CH2   0  -0.262  -22.9358  21.3378  -2.0531
 V0T  C08  C  CR6   0  -0.208  -24.1188  20.8211   1.0493
 V0T  C09  C  CR16  0  -0.219  -24.3975  21.7855   2.0086
 V0T  C10  C  CR16  0  -0.287  -23.6511  21.8262   3.1764
 V0T  C11  C  CR6   0   0.056  -22.6285  20.9083   3.3964
 V0T  C12  C  CR16  0  -0.280  -22.3738  19.9390   2.4282
 V0T  C13  C  CR16  0  -0.224  -23.1080  19.8887   1.2561
 V0T  C14  C  CH2   0  -0.182  -21.7719  20.9517   4.6309
 V0T  C16  C  CH2   0  -0.323  -24.1772  23.2714  -1.1387
 V0T  C17  C  CH2   0  -0.447  -24.0273  24.1011  -2.4123
 V0T  N05  N  N     0  -0.574  -24.1915  21.8496  -1.4824
 V0T  O01  O  OH1   0  -0.667  -23.9129  22.7742  -4.3927
 V0T  O07  O  OS    0  -0.652  -24.9220  19.5025  -1.0657
 V0T  O15  O  OS    0  -0.649  -26.3176  21.4185  -0.2342
 V0T  S06  S  S     0   1.373  -25.0108  20.8313  -0.4814
 V0T  O1   O  OH1   0  -0.660  -22.4154  21.6759   5.6448
 V0T  H1   H  HCH1  0   0.226  -22.5026  24.2137  -3.9332
 V0T  H2   H  HCH2  0   0.264  -21.4513  22.0346  -3.4250
 V0T  H3   H  HCH2  0   0.247  -21.5819  23.0298  -1.9949
 V0T  H4   H  HCH2  0   0.258  -23.1727  20.5633  -2.7795
 V0T  H5   H  HCH2  0   0.244  -22.2929  20.8906  -1.2866
 V0T  H6   H  HCR6  0   0.281  -25.1949  22.5015   1.8610
 V0T  H7   H  HCR6  0   0.266  -23.8772  22.5812   3.9159
 V0T  H8   H  HCR6  0   0.264  -21.5935  19.2057   2.5943
 V0T  H9   H  HCR6  0   0.282  -22.9014  19.1204   0.5235
 V0T  H10  H  HCH2  0   0.219  -21.5480  19.9226   4.9405
 V0T  H11  H  HCH2  0   0.230  -20.8096  21.4052   4.3569
 V0T  H12  H  HCH2  0   0.242  -23.3642  23.4868  -0.4361
 V0T  H13  H  HCH2  0   0.278  -25.1068  23.5380  -0.6408
 V0T  H14  H  HCH2  0   0.246  -23.6306  25.0784  -2.1339
 V0T  H15  H  HCH2  0   0.245  -25.0039  24.2740  -2.8675
 V0T  H16  H  HOH1  0   0.445  -23.3342  22.3414  -5.0286
 V0T  H17  H  HOH1  0   0.462  -21.7792  21.8453   6.3455

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
 V0T  O01  C02  single    1.414  0.020  1.414
 V0T  C02  C17  single    1.532  0.020  1.532
 V0T  C02  C03  single    1.522  0.020  1.522
 V0T  C17  C16  single    1.527  0.020  1.527
 V0T  C03  C04  single    1.527  0.020  1.527
 V0T  C04  N05  single    1.471  0.020  1.471
 V0T  N05  C16  single    1.463  0.020  1.463
 V0T  N05  S06  single    1.646  0.020  1.646
 V0T  O07  S06  double    1.454  0.020  1.454
 V0T  S06  O15  double    1.454  0.020  1.454
 V0T  S06  C08  single    1.772  0.020  1.772
 V0T  C08  C13  aromatic  1.391  0.020  1.391
 V0T  C08  C09  aromatic  1.389  0.020  1.389
 V0T  C13  C12  aromatic  1.384  0.020  1.384
 V0T  C09  C10  aromatic  1.387  0.020  1.387
 V0T  C12  C11  aromatic  1.393  0.020  1.393
 V0T  C10  C11  aromatic  1.392  0.020  1.392
 V0T  C11  C14  single    1.503  0.020  1.503
 V0T  C14  O1   single    1.402  0.020  1.402
 V0T  C02  H1   single    0.970  0.020  1.090
 V0T  C03  H2   single    0.970  0.020  1.090
 V0T  C03  H3   single    0.970  0.020  1.090
 V0T  C04  H4   single    0.970  0.020  1.090
 V0T  C04  H5   single    0.970  0.020  1.090
 V0T  C09  H6   single    0.930  0.020  1.080
 V0T  C10  H7   single    0.930  0.020  1.080
 V0T  C12  H8   single    0.930  0.020  1.080
 V0T  C13  H9   single    0.930  0.020  1.080
 V0T  C14  H10  single    0.970  0.020  1.090
 V0T  C14  H11  single    0.970  0.020  1.090
 V0T  C16  H12  single    0.970  0.020  1.090
 V0T  C16  H13  single    0.970  0.020  1.090
 V0T  C17  H14  single    0.970  0.020  1.090
 V0T  C17  H15  single    0.970  0.020  1.090
 V0T  O01  H16  single    0.850  0.020  0.980
 V0T  O1   H17  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
 V0T  H1   C02  O01  110.12  3.000
 V0T  H1   C02  C17  109.07  3.000
 V0T  O01  C02  C17  108.11  3.000
 V0T  H1   C02  C03  108.72  3.000
 V0T  C17  C02  C03  109.24  3.000
 V0T  O01  C02  C03  111.54  3.000
 V0T  H3   C03  H2   106.15  3.000
 V0T  H3   C03  C04  110.59  3.000
 V0T  H2   C03  C04  108.27  3.000
 V0T  H3   C03  C02  108.75  3.000
 V0T  H2   C03  C02  111.13  3.000
 V0T  C04  C03  C02  111.80  3.000
 V0T  H5   C04  H4   107.71  3.000
 V0T  H5   C04  N05  111.81  3.000
 V0T  H4   C04  N05  108.71  3.000
 V0T  H5   C04  C03  108.59  3.000
 V0T  H4   C04  C03  110.06  3.000
 V0T  N05  C04  C03  109.94  3.000
 V0T  S06  C08  C13  119.89  3.000
 V0T  C13  C08  C09  120.59  3.000
 V0T  S06  C08  C09  119.46  3.000
 V0T  H6   C09  C10  119.49  3.000
 V0T  H6   C09  C08  120.89  3.000
 V0T  C10  C09  C08  119.62  3.000
 V0T  H7   C10  C11  120.42  3.000
 V0T  H7   C10  C09  118.96  3.000
 V0T  C11  C10  C09  120.62  3.000
 V0T  C14  C11  C12  119.11  3.000
 V0T  C14  C11  C10  121.97  3.000
 V0T  C12  C11  C10  118.90  3.000
 V0T  H8   C12  C13  119.16  3.000
 V0T  H8   C12  C11  119.73  3.000
 V0T  C13  C12  C11  121.12  3.000
 V0T  H9   C13  C12  119.88  3.000
 V0T  H9   C13  C08  120.96  3.000
 V0T  C12  C13  C08  119.15  3.000
 V0T  H11  C14  H10  106.19  3.000
 V0T  H11  C14  O1   111.66  3.000
 V0T  H10  C14  O1   111.95  3.000
 V0T  H11  C14  C11  107.83  3.000
 V0T  H10  C14  C11  108.71  3.000
 V0T  O1   C14  C11  110.31  3.000
 V0T  H13  C16  H12  107.00  3.000
 V0T  H13  C16  N05  109.72  3.000
 V0T  H12  C16  N05  110.43  3.000
 V0T  H13  C16  C17  109.41  3.000
 V0T  H12  C16  C17  110.80  3.000
 V0T  N05  C16  C17  109.46  3.000
 V0T  H15  C17  H14  106.86  3.000
 V0T  H15  C17  C16  110.25  3.000
 V0T  H14  C17  C16  108.03  3.000
 V0T  H15  C17  C02  109.09  3.000
 V0T  H14  C17  C02  109.84  3.000
 V0T  C16  C17  C02  112.61  3.000
 V0T  S06  N05  C16  117.60  3.000
 V0T  S06  N05  C04  116.45  3.000
 V0T  C16  N05  C04  114.89  3.000
 V0T  H16  O01  C02  108.20  3.000
 V0T  O15  S06  O07  119.49  3.000
 V0T  O15  S06  N05  107.51  3.000
 V0T  O07  S06  N05  106.89  3.000
 V0T  O15  S06  C08  107.94  3.000
 V0T  O07  S06  C08  108.13  3.000
 V0T  N05  S06  C08  106.16  3.000
 V0T  H17  O1   C14  108.32  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
 V0T  CONST_01  C11  C12  C13  C08    0.00   0.0  0
 V0T  CONST_02  C11  C10  C09  C08    0.00   0.0  0
 V0T  CONST_03  C12  C13  C08  C09    0.00   0.0  0
 V0T  CONST_04  C12  C11  C10  C09    0.00   0.0  0
 V0T  CONST_05  C13  C08  C09  C10    0.00   0.0  0
 V0T  CONST_06  C13  C12  C11  C10    0.00   0.0  0
 V0T  CONST_07  C14  C11  C10  C09  180.00   0.0  0
 V0T  CONST_08  S06  C08  C09  C10  180.00   0.0  0
 V0T  CONST_09  S06  C08  C13  C12  180.00   0.0  0
 V0T  CONST_10  C14  C11  C12  C13  180.00   0.0  0
 V0T  CONST_11  H8   C12  C13  C08  180.00   0.0  0
 V0T  CONST_12  H7   C10  C09  C08  180.00   0.0  0
 V0T  CONST_13  H9   C13  C08  C09  180.00   0.0  0
 V0T  CONST_14  H6   C09  C10  C11  180.00   0.0  0
 V0T  Var_01    N05  C16  C17  C02  -36.50  30.0  1
 V0T  Var_02    N05  C04  C03  C02  -37.74  30.0  1
 V0T  Var_03    C16  N05  C04  C03  -25.90  30.0  1
 V0T  Var_04    C17  C16  N05  C04   65.23  30.0  1
 V0T  Var_05    C08  S06  N05  C04   75.14  30.0  3
 V0T  Var_06    N05  S06  C08  C09   86.81  30.0  3
 V0T  Var_07    O1   C14  C11  C10   20.05  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
 V0T  chir_01  C02  O01  C17  C03  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
 V0T  plan-1  C08  0.020
 V0T  plan-1  C09  0.020
 V0T  plan-1  C10  0.020
 V0T  plan-1  C11  0.020
 V0T  plan-1  C12  0.020
 V0T  plan-1  C13  0.020
 V0T  plan-1  C14  0.020
 V0T  plan-1  S06  0.020
 V0T  plan-1  H6   0.020
 V0T  plan-1  H7   0.020
 V0T  plan-1  H8   0.020
 V0T  plan-1  H9   0.020

