# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 07:06:07 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: (2S)-2-phenylpropane-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](C[S](N)(=O)=O)c1ccccc1
#
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
 VW4  VW4  (2S)-2-phenylpropane-1-sulfonamide  ligand  26  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VW4
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
 VW4  N1   N  NC2   0  -0.880  -17.8583  38.9904  -23.5651
 VW4  C4   C  CR6   0   0.160  -17.2191  42.2774  -20.2153
 VW4  C5   C  CR16  0  -0.298  -17.4591  41.5807  -19.0328
 VW4  C6   C  CR16  0  -0.241  -16.4817  41.4850  -18.0543
 VW4  C7   C  CR16  0  -0.273  -15.2432  42.0875  -18.2429
 VW4  C8   C  CR16  0  -0.240  -14.9938  42.7841  -19.4163
 VW4  C1   C  CH3   0  -0.642  -19.5540  43.0546  -20.7483
 VW4  C2   C  CH1   0  -0.344  -18.2826  42.3925  -21.2822
 VW4  C3   C  CH2   0  -0.598  -18.6563  41.0415  -21.8951
 VW4  S1   S  S     0   1.347  -17.2479  40.1701  -22.5885
 VW4  O1   O  OS    0  -0.662  -16.5320  39.4863  -21.5239
 VW4  O2   O  OS    0  -0.674  -16.5286  41.0938  -23.4551
 VW4  C9   C  CR16  0  -0.311  -15.9761  42.8734  -20.3952
 VW4  H8   H  HNC2  0   0.413  -18.3703  38.2729  -23.0647
 VW4  H7   H  HNC2  0   0.413  -18.3961  39.3444  -24.3479
 VW4  H10  H  HCR6  0   0.252  -16.6859  40.9382  -17.1424
 VW4  H11  H  HCR6  0   0.253  -14.4796  42.0137  -17.4795
 VW4  H12  H  HCR6  0   0.252  -14.0333  43.2585  -19.5733
 VW4  H3   H  HCH3  0   0.245  -19.3292  44.0398  -20.3409
 VW4  H2   H  HCH3  0   0.240  -20.2914  43.1798  -21.5425
 VW4  H1   H  HCH3  0   0.228  -20.0128  42.4588  -19.9584
 VW4  H4   H  HCH1  0   0.270  -17.8924  43.0202  -22.0871
 VW4  H6   H  HCH2  0   0.304  -19.3639  41.1885  -22.7136
 VW4  H5   H  HCH2  0   0.293  -19.1164  40.3677  -21.1689
 VW4  H13  H  HCR6  0   0.248  -15.7713  43.4158  -21.3107
 VW4  H9   H  HCR6  0   0.244  -18.4181  41.1023  -18.8682

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
 VW4  O2  S1   double    1.457  0.020  1.457
 VW4  N1  S1   single    1.649  0.020  1.649
 VW4  S1  O1   double    1.454  0.020  1.454
 VW4  S1  C3   single    1.795  0.020  1.795
 VW4  C3  C2   single    1.530  0.020  1.530
 VW4  C2  C1   single    1.530  0.020  1.530
 VW4  C2  C4   single    1.511  0.020  1.511
 VW4  C4  C9   aromatic  1.390  0.020  1.390
 VW4  C4  C5   aromatic  1.393  0.020  1.393
 VW4  C9  C8   aromatic  1.390  0.020  1.390
 VW4  C8  C7   aromatic  1.387  0.020  1.387
 VW4  C5  C6   aromatic  1.386  0.020  1.386
 VW4  C7  C6   aromatic  1.390  0.020  1.390
 VW4  N1  H8   single    0.890  0.020  1.040
 VW4  N1  H7   single    0.890  0.020  1.040
 VW4  C5  H9   single    0.930  0.020  1.080
 VW4  C6  H10  single    0.930  0.020  1.080
 VW4  C7  H11  single    0.930  0.020  1.080
 VW4  C8  H12  single    0.930  0.020  1.080
 VW4  C1  H3   single    0.970  0.020  1.090
 VW4  C1  H2   single    0.970  0.020  1.090
 VW4  C1  H1   single    0.970  0.020  1.090
 VW4  C2  H4   single    0.970  0.020  1.090
 VW4  C3  H6   single    0.970  0.020  1.090
 VW4  C3  H5   single    0.970  0.020  1.090
 VW4  C9  H13  single    0.930  0.020  1.080

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
 VW4  H7   N1  H8  111.13  3.000
 VW4  H7   N1  S1  113.83  3.000
 VW4  H8   N1  S1  113.65  3.000
 VW4  C9   C4  C2  120.36  3.000
 VW4  C9   C4  C5  118.57  3.000
 VW4  C2   C4  C5  121.08  3.000
 VW4  H9   C5  C6  119.08  3.000
 VW4  H9   C5  C4  120.11  3.000
 VW4  C6   C5  C4  120.81  3.000
 VW4  H10  C6  C7  120.08  3.000
 VW4  H10  C6  C5  119.76  3.000
 VW4  C7   C6  C5  120.16  3.000
 VW4  H11  C7  C8  120.27  3.000
 VW4  H11  C7  C6  120.22  3.000
 VW4  C8   C7  C6  119.51  3.000
 VW4  H12  C8  C9  119.79  3.000
 VW4  H12  C8  C7  120.14  3.000
 VW4  C9   C8  C7  120.07  3.000
 VW4  H1   C1  H2  107.79  3.000
 VW4  H1   C1  H3  108.05  3.000
 VW4  H2   C1  H3  107.93  3.000
 VW4  H1   C1  C2  111.47  3.000
 VW4  H2   C1  C2  110.95  3.000
 VW4  H3   C1  C2  110.52  3.000
 VW4  H4   C2  C3  107.42  3.000
 VW4  H4   C2  C1  107.77  3.000
 VW4  C3   C2  C1  108.60  3.000
 VW4  H4   C2  C4  108.21  3.000
 VW4  C1   C2  C4  111.82  3.000
 VW4  C3   C2  C4  112.80  3.000
 VW4  H5   C3  H6  107.96  3.000
 VW4  H5   C3  S1  106.73  3.000
 VW4  H6   C3  S1  106.51  3.000
 VW4  H5   C3  C2  112.41  3.000
 VW4  H6   C3  C2  109.86  3.000
 VW4  S1   C3  C2  113.06  3.000
 VW4  O2   S1  O1  119.39  3.000
 VW4  O1   S1  C3  109.37  3.000
 VW4  O2   S1  C3  108.02  3.000
 VW4  C3   S1  N1  106.60  3.000
 VW4  O1   S1  N1  106.24  3.000
 VW4  O2   S1  N1  106.51  3.000
 VW4  H13  C9  C8  119.58  3.000
 VW4  H13  C9  C4  119.53  3.000
 VW4  C8   C9  C4  120.88  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
 VW4  CONST_01  C7   C8  C9  C4     0.00   0.0  0
 VW4  CONST_02  C7   C6  C5  C4     0.00   0.0  0
 VW4  CONST_03  C8   C9  C4  C5     0.00   0.0  0
 VW4  CONST_04  C8   C7  C6  C5     0.00   0.0  0
 VW4  CONST_05  C9   C4  C5  C6     0.00   0.0  0
 VW4  CONST_06  C9   C8  C7  C6     0.00   0.0  0
 VW4  CONST_07  C2   C4  C5  C6   180.00   0.0  0
 VW4  CONST_08  C2   C4  C9  C8   180.00   0.0  0
 VW4  CONST_09  H12  C8  C9  C4   180.00   0.0  0
 VW4  CONST_10  H10  C6  C5  C4   180.00   0.0  0
 VW4  CONST_11  H13  C9  C4  C5   180.00   0.0  0
 VW4  CONST_12  H11  C7  C6  C5   180.00   0.0  0
 VW4  CONST_13  H9   C5  C6  C7   180.00   0.0  0
 VW4  Var_01    C2   C3  S1  N1  -164.04  30.0  3
 VW4  Var_02    H8   N1  S1  C3   -65.94  30.0  3

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
 VW4  chir_01  C2  C3  C1  C4  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
 VW4  plan-1  C4   0.020
 VW4  plan-1  C5   0.020
 VW4  plan-1  C6   0.020
 VW4  plan-1  C7   0.020
 VW4  plan-1  C8   0.020
 VW4  plan-1  C2   0.020
 VW4  plan-1  C9   0.020
 VW4  plan-1  H10  0.020
 VW4  plan-1  H11  0.020
 VW4  plan-1  H12  0.020
 VW4  plan-1  H13  0.020
 VW4  plan-1  H9   0.020

