# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 14:38:39 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: (4-ethenylphenyl)methanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)Cc1ccc(C=C)cc1
#
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
 VOD  VOD  '(4-ethenylphenyl)methanesulfonic acid'  ligand  22  13  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VOD
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
 VOD  C2    C  C2     0  -0.548   4.9670   0.8158   0.6211
 VOD  C3    C  C1     0  -0.228   4.1527  -0.2256   0.4546
 VOD  C4    C  CR6    0   0.115   2.7532  -0.1880   0.0171
 VOD  C5    C  CR16   0  -0.305   2.0167  -1.3731  -0.0052
 VOD  C6    C  CR16   0  -0.273   0.6883  -1.3847  -0.4016
 VOD  C7    C  CR6    0   0.117   0.0550  -0.2140  -0.8038
 VOD  C8    C  CR16   0  -0.261   0.7875   0.9731  -0.7832
 VOD  C9    C  CR16   0  -0.310   2.1119   0.9871  -0.3864
 VOD  C10   C  CH2    0  -0.727  -1.3812  -0.2211  -1.2072
 VOD  S11   S  S      0   1.400  -2.4640   0.1306   0.2046
 VOD  O12   O  OS     0  -0.759  -2.1919  -0.9340   1.1878
 VOD  O13   O  OS     0  -0.759  -2.0751   1.4728   0.6765
 VOD  O11   O  OS    -1  -0.766  -3.8334   0.0821  -0.3455
 VOD  H21C  H  H      0   0.249   5.9861   0.6721   0.9529
 VOD  H22C  H  H      0   0.245   4.6595   1.8388   0.4427
 VOD  H3    H  H      0   0.249   4.5392  -1.2178   0.6673
 VOD  H5    H  HCR6   0   0.252   2.4897  -2.3004   0.2963
 VOD  H9    H  HCR6   0   0.248   2.6511   1.9262  -0.3918
 VOD  H6    H  HCR6   0   0.248   0.1418  -2.3196  -0.4118
 VOD  H8    H  HCR6   0   0.249   0.3172   1.8974  -1.0936
 VOD  H101  H  HCH2   0   0.283  -1.5925   0.5350  -1.9652
 VOD  H102  H  HCH2   0   0.282  -1.6808  -1.1937  -1.6009

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
 VOD  C2   C3    double    1.332  0.020  1.332
 VOD  C3   C4    single    1.467  0.020  1.467
 VOD  C4   C5    aromatic  1.395  0.020  1.395
 VOD  C4   C9    aromatic  1.398  0.020  1.398
 VOD  C5   C6    aromatic  1.386  0.020  1.386
 VOD  C6   C7    aromatic  1.390  0.020  1.390
 VOD  C7   C8    aromatic  1.395  0.020  1.395
 VOD  C7   C10   single    1.492  0.020  1.492
 VOD  C8   C9    aromatic  1.383  0.020  1.383
 VOD  C10  S11   single    1.814  0.020  1.814
 VOD  S11  O12   deloc     1.475  0.020  1.475
 VOD  S11  O13   deloc     1.475  0.020  1.475
 VOD  S11  O11   deloc     1.477  0.020  1.477
 VOD  C2   H21C  single    0.930  0.020  1.080
 VOD  C2   H22C  single    0.930  0.020  1.080
 VOD  C3   H3    single    0.930  0.020  1.080
 VOD  C5   H5    single    0.930  0.020  1.080
 VOD  C9   H9    single    0.930  0.020  1.080
 VOD  C6   H6    single    0.930  0.020  1.080
 VOD  C8   H8    single    0.930  0.020  1.080
 VOD  C10  H101  single    0.970  0.020  1.090
 VOD  C10  H102  single    0.970  0.020  1.090

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
 VOD  H22C  C2   H21C  116.34  3.000
 VOD  H22C  C2   C3    122.97  3.000
 VOD  H21C  C2   C3    120.69  3.000
 VOD  H3    C3   C4    114.93  3.000
 VOD  H3    C3   C2    118.17  3.000
 VOD  C4    C3   C2    126.90  3.000
 VOD  C9    C4   C5    117.85  3.000
 VOD  C9    C4   C3    123.04  3.000
 VOD  C5    C4   C3    119.11  3.000
 VOD  H5    C5   C6    119.38  3.000
 VOD  H5    C5   C4    119.47  3.000
 VOD  C6    C5   C4    121.16  3.000
 VOD  H6    C6   C7    119.62  3.000
 VOD  H6    C6   C5    119.57  3.000
 VOD  C7    C6   C5    120.80  3.000
 VOD  C10   C7   C8    120.90  3.000
 VOD  C10   C7   C6    120.84  3.000
 VOD  C8    C7   C6    118.23  3.000
 VOD  H8    C8   C9    119.33  3.000
 VOD  H8    C8   C7    119.62  3.000
 VOD  C9    C8   C7    121.05  3.000
 VOD  H9    C9   C8    118.97  3.000
 VOD  H9    C9   C4    120.13  3.000
 VOD  C8    C9   C4    120.91  3.000
 VOD  H102  C10  H101  108.29  3.000
 VOD  H102  C10  S11   106.85  3.000
 VOD  H101  C10  S11   106.90  3.000
 VOD  H102  C10  C7    111.47  3.000
 VOD  H101  C10  C7    111.77  3.000
 VOD  S11   C10  C7    111.31  3.000
 VOD  O11   S11  O13   113.18  3.000
 VOD  O11   S11  O12   113.32  3.000
 VOD  O13   S11  O12   113.27  3.000
 VOD  O11   S11  C10   104.91  3.000
 VOD  O13   S11  C10   105.55  3.000
 VOD  O12   S11  C10   105.60  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
 VOD  CONST_01  C7    C6   C5   C4     0.00   0.0  0
 VOD  CONST_02  C7    C8   C9   C4     0.00   0.0  0
 VOD  CONST_03  C8    C9   C4   C5     0.00   0.0  0
 VOD  CONST_04  C8    C7   C6   C5     0.00   0.0  0
 VOD  CONST_05  C9    C4   C5   C6     0.00   0.0  0
 VOD  CONST_06  C9    C8   C7   C6     0.00   0.0  0
 VOD  CONST_07  C6    C5   C4   C3   180.00   0.0  0
 VOD  CONST_08  C8    C9   C4   C3   180.00   0.0  0
 VOD  CONST_09  C10   C7   C6   C5   180.00   0.0  0
 VOD  CONST_10  C10   C7   C8   C9   180.00   0.0  0
 VOD  CONST_11  H6    C6   C5   C4   180.00   0.0  0
 VOD  CONST_12  H8    C8   C9   C4   180.00   0.0  0
 VOD  CONST_13  H9    C9   C4   C5   180.00   0.0  0
 VOD  CONST_14  H5    C5   C6   C7   180.00   0.0  0
 VOD  Var_01    C5    C4   C3   C2  -175.16  30.0  2
 VOD  Var_02    S11   C10  C7   C6    91.70  30.0  2
 VOD  Var_03    O12   S11  C10  C7   -59.74  30.0  3
 VOD  Var_04    H21C  C2   C3   C4   179.79   0.0  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
 VOD  plan-1  C3    0.020
 VOD  plan-1  C4    0.020
 VOD  plan-1  C5    0.020
 VOD  plan-1  C6    0.020
 VOD  plan-1  C7    0.020
 VOD  plan-1  C8    0.020
 VOD  plan-1  C9    0.020
 VOD  plan-1  C10   0.020
 VOD  plan-1  H5    0.020
 VOD  plan-1  H9    0.020
 VOD  plan-1  H6    0.020
 VOD  plan-1  H8    0.020
 VOD  plan-2  C2    0.020
 VOD  plan-2  C3    0.020
 VOD  plan-2  C4    0.020
 VOD  plan-2  H21C  0.020
 VOD  plan-2  H22C  0.020
 VOD  plan-2  H3    0.020

