# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:54:17 2021
#   Inital geometry file: a 80 line input string
#   Ligand name: N-ethyl-4-[(methylsulfonyl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)c1ccc(N[S](C)(=O)=O)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
 VWY  VWY  N-ethyl-4-[(methylsulfonyl)amino]benzamide  ligand  30  16  .  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_VWY
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
 VWY  N1   N  NH1   0  -0.637   2.4365  35.0572  -57.0127
 VWY  C4   C  CR6   0  -0.037   1.2919  36.4225  -58.6351
 VWY  C5   C  CR16  0  -0.265   0.7795  36.4420  -59.9298
 VWY  C6   C  CR16  0  -0.296  -0.1965  37.3524  -60.2892
 VWY  C7   C  CR6   0   0.308  -0.6496  38.2983  -59.3711
 VWY  C8   C  CH3   0  -0.796  -3.8306  37.8831  -58.9292
 VWY  C10  C  CR16  0  -0.285   0.8342  37.3710  -57.7245
 VWY  C1   C  CH3   0  -0.662   2.9611  32.6455  -56.7390
 VWY  C2   C  CH2   0  -0.295   3.4010  34.0876  -56.5338
 VWY  C3   C  C     0   0.528   2.3462  35.4172  -58.3020
 VWY  O1   O  O     0  -0.493   3.0785  34.9641  -59.1733
 VWY  N2   N  NC1   0  -0.829  -1.6052  39.2476  -59.7869
 VWY  S1   S  S     0   1.324  -3.0416  39.4739  -58.9716
 VWY  O2   O  OS    0  -0.649  -2.7275  39.8614  -57.6080
 VWY  O3   O  OS    0  -0.659  -3.8174  40.3702  -59.8102
 VWY  C9   C  CR16  0  -0.266  -0.1144  38.3138  -58.0856
 VWY  H1   H  HNH1  0   0.406   1.7217  35.3528  -56.3686
 VWY  H2   H  HCR6  0   0.266   1.1296  35.7264  -60.6615
 VWY  H3   H  HCR6  0   0.278  -0.6062  37.3334  -61.2914
 VWY  H4   H  HCH3  0   0.313  -4.7686  37.9962  -58.3876
 VWY  H5   H  HCH3  0   0.300  -4.0243  37.5515  -59.9464
 VWY  H6   H  HCH3  0   0.294  -3.1926  37.1703  -58.4112
 VWY  H7   H  HCR6  0   0.266   1.2405  37.4198  -56.7223
 VWY  H8   H  HCH3  0   0.231   3.7186  31.9635  -56.3515
 VWY  H9   H  HCH3  0   0.226   2.0267  32.4400  -56.2159
 VWY  H10  H  HCH3  0   0.231   2.8181  32.4242  -57.7961
 VWY  H11  H  HCH2  0   0.241   4.3534  34.2674  -57.0319
 VWY  H12  H  HCH2  0   0.249   3.5559  34.2859  -55.4735
 VWY  H13  H  HNC1  0   0.426  -1.7443  39.2854  -60.7912
 VWY  H14  H  HCR6  0   0.283  -0.4103  39.0660  -57.3702

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
 VWY  C6   C5   aromatic  1.382  0.020  1.382
 VWY  C6   C7   aromatic  1.394  0.020  1.394
 VWY  N2   C7   single    1.410  0.020  1.410
 VWY  N2   S1   single    1.667  0.020  1.667
 VWY  O3   S1   double    1.452  0.020  1.452
 VWY  O2   S1   double    1.452  0.020  1.452
 VWY  C5   C4   aromatic  1.392  0.020  1.392
 VWY  C7   C9   aromatic  1.393  0.020  1.393
 VWY  S1   C8   single    1.776  0.020  1.776
 VWY  O1   C3   double    1.225  0.020  1.225
 VWY  C4   C3   single    1.494  0.020  1.494
 VWY  C4   C10  aromatic  1.392  0.020  1.392
 VWY  C9   C10  aromatic  1.385  0.020  1.385
 VWY  C3   N1   single    1.342  0.020  1.342
 VWY  N1   C2   single    1.449  0.020  1.449
 VWY  C2   C1   single    1.522  0.020  1.522
 VWY  N1   H1   single    0.860  0.020  1.020
 VWY  C5   H2   single    0.930  0.020  1.080
 VWY  C6   H3   single    0.930  0.020  1.080
 VWY  C8   H4   single    0.970  0.020  1.090
 VWY  C8   H5   single    0.970  0.020  1.090
 VWY  C8   H6   single    0.970  0.020  1.090
 VWY  C10  H7   single    0.930  0.020  1.080
 VWY  C1   H8   single    0.970  0.020  1.090
 VWY  C1   H9   single    0.970  0.020  1.090
 VWY  C1   H10  single    0.970  0.020  1.090
 VWY  C2   H11  single    0.970  0.020  1.090
 VWY  C2   H12  single    0.970  0.020  1.090
 VWY  N2   H13  single    0.890  0.020  1.040
 VWY  C9   H14  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
 VWY  H1   N1   C3   119.23  3.000
 VWY  H1   N1   C2   117.24  3.000
 VWY  C3   N1   C2   122.81  3.000
 VWY  C3   C4   C10  122.99  3.000
 VWY  C10  C4   C5   118.53  3.000
 VWY  C3   C4   C5   118.44  3.000
 VWY  H2   C5   C6   119.23  3.000
 VWY  H2   C5   C4   120.04  3.000
 VWY  C6   C5   C4   120.72  3.000
 VWY  H3   C6   C7   119.90  3.000
 VWY  H3   C6   C5   119.75  3.000
 VWY  C7   C6   C5   120.35  3.000
 VWY  C9   C7   N2   121.68  3.000
 VWY  C9   C7   C6   119.39  3.000
 VWY  N2   C7   C6   118.89  3.000
 VWY  H6   C8   H5   110.50  3.000
 VWY  H6   C8   H4   109.66  3.000
 VWY  H5   C8   H4   110.09  3.000
 VWY  H6   C8   S1   109.73  3.000
 VWY  H5   C8   S1   109.26  3.000
 VWY  H4   C8   S1   107.54  3.000
 VWY  H7   C10  C9   117.88  3.000
 VWY  H7   C10  C4   120.86  3.000
 VWY  C9   C10  C4   121.22  3.000
 VWY  H10  C1   H9   108.34  3.000
 VWY  H10  C1   H8   107.99  3.000
 VWY  H9   C1   H8   107.87  3.000
 VWY  H10  C1   C2   111.19  3.000
 VWY  H9   C1   C2   111.21  3.000
 VWY  H8   C1   C2   110.12  3.000
 VWY  H12  C2   H11  106.88  3.000
 VWY  H12  C2   C1   110.17  3.000
 VWY  H11  C2   C1   110.33  3.000
 VWY  H12  C2   N1   107.12  3.000
 VWY  H11  C2   N1   108.68  3.000
 VWY  C1   C2   N1   113.40  3.000
 VWY  O1   C3   C4   120.80  3.000
 VWY  C4   C3   N1   116.24  3.000
 VWY  O1   C3   N1   122.96  3.000
 VWY  H13  N2   S1   111.16  3.000
 VWY  H13  N2   C7   114.20  3.000
 VWY  S1   N2   C7   122.09  3.000
 VWY  O3   S1   O2   119.55  3.000
 VWY  O2   S1   N2   108.00  3.000
 VWY  O3   S1   N2   105.17  3.000
 VWY  O2   S1   C8   108.22  3.000
 VWY  O3   S1   C8   109.23  3.000
 VWY  N2   S1   C8   105.83  3.000
 VWY  H14  C9   C10  119.29  3.000
 VWY  H14  C9   C7   120.95  3.000
 VWY  C10  C9   C7   119.74  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
 VWY  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 VWY  CONST_02  C7   C9   C10  C4      0.00   0.0  0
 VWY  CONST_03  C9   C7   C6   C5      0.00   0.0  0
 VWY  CONST_04  C9   C10  C4   C5      0.00   0.0  0
 VWY  CONST_05  C10  C4   C5   C6      0.00   0.0  0
 VWY  CONST_06  C10  C9   C7   C6      0.00   0.0  0
 VWY  CONST_07  N2   C7   C6   C5    180.00   0.0  0
 VWY  CONST_08  C3   C4   C5   C6    180.00   0.0  0
 VWY  CONST_09  N2   C7   C9   C10   180.00   0.0  0
 VWY  CONST_10  C9   C10  C4   C3    180.00   0.0  0
 VWY  CONST_11  H3   C6   C5   C4    180.00   0.0  0
 VWY  CONST_12  H14  C9   C10  C4    180.00   0.0  0
 VWY  CONST_13  H7   C10  C4   C5    180.00   0.0  0
 VWY  CONST_14  H2   C5   C6   C7    180.00   0.0  0
 VWY  CONST_17  H13  N2   C7   C6      0.00   0.0  0
 VWY  CONST_18  C2   N1   C3   C4    180.00   0.0  0
 VWY  CONST_19  H1   N1   C3   C4      0.00   0.0  0
 VWY  CONST_20  O1   C3   N1   C2      0.00   0.0  0
 VWY  Var_01    C5   C4   C3   N1   -154.42  30.0  2
 VWY  Var_02    O3   S1   N2   C7   -171.72  30.0  3
 VWY  Var_03    C3   N1   C2   C1    -81.80  30.0  1
 VWY  Var_04    H8   C1   C2   N1   -179.40  30.0  3
 VWY  Var_05    H4   C8   S1   N2    179.17  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
 VWY  plan-1  C4   0.020
 VWY  plan-1  C5   0.020
 VWY  plan-1  C6   0.020
 VWY  plan-1  C7   0.020
 VWY  plan-1  C10  0.020
 VWY  plan-1  C3   0.020
 VWY  plan-1  N2   0.020
 VWY  plan-1  C9   0.020
 VWY  plan-1  H2   0.020
 VWY  plan-1  H3   0.020
 VWY  plan-1  H7   0.020
 VWY  plan-1  H14  0.020
 VWY  plan-2  N1   0.020
 VWY  plan-2  C4   0.020
 VWY  plan-2  C2   0.020
 VWY  plan-2  C3   0.020
 VWY  plan-2  O1   0.020
 VWY  plan-2  H1   0.020
 VWY  plan-3  C7   0.020
 VWY  plan-3  N2   0.020
 VWY  plan-3  S1   0.020
 VWY  plan-3  H13  0.020

