# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 09:04:19 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 4-(propylsulfanyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCSc1ccc(cc1)[S](N)(=O)=O
#
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
 VD9  VD9  4-(propylsulfanyl)benzenesulfonamide  ligand  27  14  .  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_VD9
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
 VD9  O4   O  OS    0  -0.657  -3.5345  -1.6444  -0.6755
 VD9  S2   S  S     0   1.361  -3.3689  -0.2932  -0.1668
 VD9  O1   O  OS    0  -0.659  -4.0062   0.8259  -0.8410
 VD9  N3   N  NC2   0  -0.879  -3.9640  -0.2985   1.3661
 VD9  C5   C  CR6   0  -0.225  -1.6351   0.0416  -0.0721
 VD9  C10  C  CR16  0  -0.221  -1.1933   1.3596  -0.0089
 VD9  C9   C  CR16  0  -0.257   0.1584   1.6207   0.0898
 VD9  C8   C  CR6   0  -0.089   1.0848   0.5723   0.1268
 VD9  C7   C  CR16  0  -0.247   0.6274  -0.7428   0.0615
 VD9  C6   C  CR16  0  -0.214  -0.7290  -1.0075  -0.0391
 VD9  S11  S  S2    0   0.067   2.7737   1.0155   0.2598
 VD9  C12  C  CH2   0  -0.574   3.6628  -0.5545   0.0686
 VD9  C13  C  CH2   0  -0.428   5.1598  -0.2755   0.0835
 VD9  C14  C  CH3   0  -0.659   5.9577  -1.5603  -0.0925
 VD9  H1   H  HNC2  0   0.416  -3.5709  -1.0218   1.9577
 VD9  H2   H  HNC2  0   0.416  -3.9277   0.6062   1.8221
 VD9  H3   H  HCR6  0   0.287  -1.8911   2.1852  -0.0456
 VD9  H4   H  HCR6  0   0.278   0.4967   2.6486   0.1288
 VD9  H5   H  HCR6  0   0.281   1.3150  -1.5754   0.0869
 VD9  H6   H  HCR6  0   0.286  -1.0622  -2.0351  -0.0945
 VD9  H7   H  HCH2  0   0.276   3.3969  -1.2308   0.8825
 VD9  H8   H  HCH2  0   0.277   3.3690  -1.0162  -0.8758
 VD9  H9   H  HCH2  0   0.238   5.4111   0.4280  -0.7135
 VD9  H10  H  HCH2  0   0.238   5.4352   0.2029   1.0263
 VD9  H11  H  HCH3  0   0.238   7.0280  -1.3551  -0.0787
 VD9  H12  H  HCH3  0   0.225   5.7466  -2.2716   0.7072
 VD9  H13  H  HCH3  0   0.225   5.7245  -2.0450  -1.0415

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
 VD9  C14  C13  single    1.523  0.020  1.523
 VD9  O4   S2   double    1.453  0.020  1.453
 VD9  C13  C12  single    1.523  0.020  1.523
 VD9  S2   O1   double    1.454  0.020  1.454
 VD9  S2   C5   single    1.768  0.020  1.768
 VD9  S2   N3   single    1.644  0.020  1.644
 VD9  C10  C5   aromatic  1.391  0.020  1.391
 VD9  C10  C9   aromatic  1.380  0.020  1.380
 VD9  C5   C6   aromatic  1.387  0.020  1.387
 VD9  C12  S11  single    1.814  0.020  1.814
 VD9  C9   C8   aromatic  1.400  0.020  1.400
 VD9  C6   C7   aromatic  1.386  0.020  1.386
 VD9  C8   C7   aromatic  1.394  0.020  1.394
 VD9  C8   S11  single    1.751  0.020  1.751
 VD9  N3   H1   single    0.890  0.020  1.040
 VD9  N3   H2   single    0.890  0.020  1.040
 VD9  C10  H3   single    0.930  0.020  1.080
 VD9  C9   H4   single    0.930  0.020  1.080
 VD9  C7   H5   single    0.930  0.020  1.080
 VD9  C6   H6   single    0.930  0.020  1.080
 VD9  C12  H7   single    0.970  0.020  1.090
 VD9  C12  H8   single    0.970  0.020  1.090
 VD9  C13  H9   single    0.970  0.020  1.090
 VD9  C13  H10  single    0.970  0.020  1.090
 VD9  C14  H11  single    0.970  0.020  1.090
 VD9  C14  H12  single    0.970  0.020  1.090
 VD9  C14  H13  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
 VD9  C5   S2   N3   107.79  3.000
 VD9  N3   S2   O1   106.03  3.000
 VD9  C5   S2   O1   107.99  3.000
 VD9  N3   S2   O4   106.39  3.000
 VD9  C5   S2   O4   107.85  3.000
 VD9  O1   S2   O4   120.23  3.000
 VD9  H2   N3   H1   111.12  3.000
 VD9  H2   N3   S2   113.80  3.000
 VD9  H1   N3   S2   113.95  3.000
 VD9  C6   C5   C10  120.54  3.000
 VD9  C6   C5   S2   119.91  3.000
 VD9  C10  C5   S2   119.54  3.000
 VD9  H3   C10  C9   119.33  3.000
 VD9  H3   C10  C5   121.11  3.000
 VD9  C9   C10  C5   119.56  3.000
 VD9  H4   C9   C8   120.22  3.000
 VD9  H4   C9   C10  119.22  3.000
 VD9  C8   C9   C10  120.56  3.000
 VD9  S11  C8   C7   123.97  3.000
 VD9  S11  C8   C9   116.80  3.000
 VD9  C7   C8   C9   119.23  3.000
 VD9  H5   C7   C6   118.53  3.000
 VD9  H5   C7   C8   121.15  3.000
 VD9  C6   C7   C8   120.32  3.000
 VD9  H6   C6   C7   119.13  3.000
 VD9  H6   C6   C5   121.08  3.000
 VD9  C7   C6   C5   119.79  3.000
 VD9  C12  S11  C8   104.22  3.000
 VD9  H8   C12  H7   108.52  3.000
 VD9  H8   C12  C13  110.53  3.000
 VD9  H7   C12  C13  110.23  3.000
 VD9  H8   C12  S11  108.98  3.000
 VD9  H7   C12  S11  109.77  3.000
 VD9  C13  C12  S11  108.80  3.000
 VD9  H10  C13  H9   106.84  3.000
 VD9  H10  C13  C14  109.71  3.000
 VD9  H9   C13  C14  109.78  3.000
 VD9  H10  C13  C12  109.66  3.000
 VD9  H9   C13  C12  109.69  3.000
 VD9  C14  C13  C12  111.06  3.000
 VD9  H13  C14  H12  107.86  3.000
 VD9  H13  C14  H11  107.73  3.000
 VD9  H12  C14  H11  107.67  3.000
 VD9  H13  C14  C13  111.32  3.000
 VD9  H12  C14  C13  111.35  3.000
 VD9  H11  C14  C13  110.75  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
 VD9  CONST_01  C8   C9   C10  C5      0.00   0.0  0
 VD9  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 VD9  CONST_03  C7   C6   C5   C10     0.00   0.0  0
 VD9  CONST_04  C7   C8   C9   C10     0.00   0.0  0
 VD9  CONST_05  C6   C5   C10  C9      0.00   0.0  0
 VD9  CONST_06  C6   C7   C8   C9      0.00   0.0  0
 VD9  CONST_07  C9   C10  C5   S2    180.00   0.0  0
 VD9  CONST_08  C7   C6   C5   S2    180.00   0.0  0
 VD9  CONST_09  S11  C8   C9   C10   180.00   0.0  0
 VD9  CONST_10  S11  C8   C7   C6    180.00   0.0  0
 VD9  CONST_11  H4   C9   C10  C5    180.00   0.0  0
 VD9  CONST_12  H5   C7   C6   C5    180.00   0.0  0
 VD9  CONST_13  H6   C6   C5   C10   180.00   0.0  0
 VD9  CONST_14  H3   C10  C9   C8    180.00   0.0  0
 VD9  Var_01    C10  C5   S2   O4    160.70  30.0  2
 VD9  Var_02    C13  C12  S11  C8    176.60  30.0  1
 VD9  Var_03    H1   N3   S2   C5    -62.60  30.0  3
 VD9  Var_04    C14  C13  C12  S11  -179.25  30.0  2
 VD9  Var_05    H11  C14  C13  C12  -179.87  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
 VD9  plan-1  S2   0.020
 VD9  plan-1  C5   0.020
 VD9  plan-1  C10  0.020
 VD9  plan-1  C9   0.020
 VD9  plan-1  C8   0.020
 VD9  plan-1  C7   0.020
 VD9  plan-1  C6   0.020
 VD9  plan-1  S11  0.020
 VD9  plan-1  H3   0.020
 VD9  plan-1  H4   0.020
 VD9  plan-1  H5   0.020
 VD9  plan-1  H6   0.020

