# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 14:25:02 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: (~{E})-~{N}-oxidanyl-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)\C=C\c1cccc(c1)[S](=O)(=O)Nc2ccccc2
#
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
 5OG  5OG  (~{E})-~{N}-oxidanyl-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide  ligand  36  22  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5OG
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
 5OG  O3   O  O     0  -0.474   4.3079  -1.3814  -1.2661
 5OG  C12  C  C     0   0.543   4.4695  -0.6635  -0.2933
 5OG  N2   N  NH1   0  -0.391   5.6390  -0.5622   0.3725
 5OG  O4   O  OH1   0  -0.539   6.6460  -1.4350   0.1016
 5OG  C11  C  C1    0  -0.424   3.4230   0.2214   0.2679
 5OG  C10  C  C1    0  -0.230   2.2030   0.2504  -0.2719
 5OG  C9   C  CR6   0   0.171   1.0751   1.0643   0.1739
 5OG  C8   C  CR16  0  -0.279  -0.1606   0.8721  -0.4425
 5OG  C13  C  CR16  0  -0.294   1.1750   2.0237   1.1858
 5OG  C14  C  CR16  0  -0.221   0.0731   2.7649   1.5746
 5OG  C15  C  CR16  0  -0.247  -1.1600   2.5654   0.9691
 5OG  C7   C  CR6   0  -0.185  -1.2583   1.6170  -0.0385
 5OG  S    S  S     0   1.358  -2.8432   1.2746  -0.7513
 5OG  O1   O  OS    0  -0.646  -3.7003   2.4309  -0.5654
 5OG  O2   O  OS    0  -0.637  -2.6340   0.7162  -2.0735
 5OG  N1   N  NC1   0  -0.797  -3.4969   0.0682   0.1917
 5OG  C1   C  CR6   0   0.247  -2.7900  -1.1629   0.2759
 5OG  C6   C  CR16  0  -0.245  -2.9099  -2.0921  -0.7509
 5OG  C5   C  CR16  0  -0.259  -2.2176  -3.2917  -0.6729
 5OG  C4   C  CR16  0  -0.248  -1.4211  -3.5725   0.4300
 5OG  C3   C  CR16  0  -0.253  -1.3128  -2.6459   1.4583
 5OG  C2   C  CR16  0  -0.261  -1.9865  -1.4364   1.3779
 5OG  H1   H  HNH1  0   0.417   5.7074  -0.1047   1.2708
 5OG  H2   H  HOH1  0   0.480   7.2580  -0.9672  -0.4813
 5OG  H3   H  H     0   0.278   3.6807   0.8290   1.1282
 5OG  H4   H  H     0   0.269   2.0072  -0.3937  -1.1235
 5OG  H5   H  HCR6  0   0.287  -0.2537   0.1383  -1.2327
 5OG  H6   H  HCR6  0   0.271   2.1231   2.2033   1.6752
 5OG  H7   H  HCR6  0   0.281   0.1699   3.5067   2.3551
 5OG  H8   H  HCR6  0   0.291  -2.0176   3.1468   1.2794
 5OG  H9   H  HNC1  0   0.421  -3.8045   0.4338   1.0880
 5OG  H10  H  HCR6  0   0.266  -3.5510  -1.8823  -1.5961
 5OG  H11  H  HCR6  0   0.263  -2.3111  -4.0152  -1.4719
 5OG  H12  H  HCR6  0   0.261  -0.8902  -4.5136   0.4893
 5OG  H13  H  HCR6  0   0.262  -0.6954  -2.8589   2.3210
 5OG  H14  H  HCR6  0   0.267  -1.8894  -0.7036   2.1697

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
 5OG  O3   C12  double    1.220  0.020  1.220
 5OG  O4   N2   single    1.360  0.020  1.360
 5OG  C12  N2   single    1.350  0.020  1.350
 5OG  C12  C11  single    1.481  0.020  1.481
 5OG  C11  C10  double    1.334  0.020  1.334
 5OG  C10  C9   single    1.461  0.020  1.461
 5OG  C5   C4   aromatic  1.389  0.020  1.389
 5OG  C5   C6   aromatic  1.387  0.020  1.387
 5OG  C4   C3   aromatic  1.389  0.020  1.389
 5OG  C6   C1   aromatic  1.390  0.020  1.390
 5OG  C9   C8   aromatic  1.394  0.020  1.394
 5OG  C9   C13  aromatic  1.398  0.020  1.398
 5OG  C8   C7   aromatic  1.387  0.020  1.387
 5OG  C3   C2   aromatic  1.387  0.020  1.387
 5OG  C13  C14  aromatic  1.384  0.020  1.384
 5OG  O2   S    double    1.450  0.020  1.450
 5OG  C1   C2   aromatic  1.391  0.020  1.391
 5OG  C1   N1   single    1.422  0.020  1.422
 5OG  C7   S    single    1.771  0.020  1.771
 5OG  C7   C15  aromatic  1.387  0.020  1.387
 5OG  C14  C15  aromatic  1.388  0.020  1.388
 5OG  N1   S    single    1.665  0.020  1.665
 5OG  S    O1   double    1.451  0.020  1.451
 5OG  N2   H1   single    0.890  0.020  1.040
 5OG  O4   H2   single    0.850  0.020  0.980
 5OG  C11  H3   single    0.930  0.020  1.080
 5OG  C10  H4   single    0.930  0.020  1.080
 5OG  C8   H5   single    0.930  0.020  1.080
 5OG  C13  H6   single    0.930  0.020  1.080
 5OG  C14  H7   single    0.930  0.020  1.080
 5OG  C15  H8   single    0.930  0.020  1.080
 5OG  N1   H9   single    0.890  0.020  1.040
 5OG  C6   H10  single    0.930  0.020  1.080
 5OG  C5   H11  single    0.930  0.020  1.080
 5OG  C4   H12  single    0.930  0.020  1.080
 5OG  C3   H13  single    0.930  0.020  1.080
 5OG  C2   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
 5OG  C11  C12  N2   112.37  3.000
 5OG  C11  C12  O3   124.08  3.000
 5OG  N2   C12  O3   123.54  3.000
 5OG  H1   N2   O4   114.68  3.000
 5OG  H1   N2   C12  122.09  3.000
 5OG  O4   N2   C12  119.69  3.000
 5OG  H2   O4   N2   106.17  3.000
 5OG  H3   C11  C10  121.74  3.000
 5OG  H3   C11  C12  117.88  3.000
 5OG  C10  C11  C12  120.38  3.000
 5OG  H4   C10  C9   115.52  3.000
 5OG  H4   C10  C11  117.99  3.000
 5OG  C9   C10  C11  126.49  3.000
 5OG  C13  C9   C8   118.55  3.000
 5OG  C13  C9   C10  123.24  3.000
 5OG  C8   C9   C10  118.21  3.000
 5OG  H5   C8   C7   120.58  3.000
 5OG  H5   C8   C9   119.51  3.000
 5OG  C7   C8   C9   119.92  3.000
 5OG  H6   C13  C14  118.80  3.000
 5OG  H6   C13  C9   120.26  3.000
 5OG  C14  C13  C9   120.93  3.000
 5OG  H7   C14  C15  119.55  3.000
 5OG  H7   C14  C13  119.93  3.000
 5OG  C15  C14  C13  120.52  3.000
 5OG  H8   C15  C7   121.31  3.000
 5OG  H8   C15  C14  120.12  3.000
 5OG  C7   C15  C14  118.56  3.000
 5OG  S    C7   C15  119.20  3.000
 5OG  C15  C7   C8   121.52  3.000
 5OG  S    C7   C8   119.16  3.000
 5OG  N1   S    O2   107.10  3.000
 5OG  N1   S    O1   105.84  3.000
 5OG  O2   S    O1   120.57  3.000
 5OG  O1   S    C7   108.84  3.000
 5OG  N1   S    C7   105.28  3.000
 5OG  O2   S    C7   108.19  3.000
 5OG  H9   N1   C1   114.19  3.000
 5OG  H9   N1   S    110.97  3.000
 5OG  C1   N1   S    117.75  3.000
 5OG  C2   C1   C6   120.24  3.000
 5OG  C2   C1   N1   120.29  3.000
 5OG  C6   C1   N1   119.47  3.000
 5OG  H10  C6   C5   120.50  3.000
 5OG  H10  C6   C1   119.92  3.000
 5OG  C5   C6   C1   119.57  3.000
 5OG  H11  C5   C4   120.04  3.000
 5OG  H11  C5   C6   119.58  3.000
 5OG  C4   C5   C6   120.37  3.000
 5OG  H12  C4   C3   120.10  3.000
 5OG  H12  C4   C5   120.05  3.000
 5OG  C3   C4   C5   119.85  3.000
 5OG  H13  C3   C2   119.68  3.000
 5OG  H13  C3   C4   120.24  3.000
 5OG  C2   C3   C4   120.08  3.000
 5OG  H14  C2   C3   120.27  3.000
 5OG  H14  C2   C1   119.86  3.000
 5OG  C3   C2   C1   119.87  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
 5OG  CONST_01  C15  C7   C8   C9      0.00   0.0  0
 5OG  CONST_02  C15  C14  C13  C9      0.00   0.0  0
 5OG  CONST_03  C14  C13  C9   C8      0.00   0.0  0
 5OG  CONST_04  C14  C15  C7   C8      0.00   0.0  0
 5OG  CONST_05  C7   C8   C9   C13     0.00   0.0  0
 5OG  CONST_06  C7   C15  C14  C13     0.00   0.0  0
 5OG  CONST_07  C4   C5   C6   C1      0.00   0.0  0
 5OG  CONST_08  C4   C3   C2   C1      0.00   0.0  0
 5OG  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 5OG  CONST_10  C3   C2   C1   C6      0.00   0.0  0
 5OG  CONST_11  C2   C3   C4   C5      0.00   0.0  0
 5OG  CONST_12  C2   C1   C6   C5      0.00   0.0  0
 5OG  CONST_13  C7   C8   C9   C10   180.00   0.0  0
 5OG  CONST_14  C14  C13  C9   C10   180.00   0.0  0
 5OG  CONST_15  S    C7   C8   C9    180.00   0.0  0
 5OG  CONST_16  S    C7   C15  C14   180.00   0.0  0
 5OG  CONST_17  C5   C6   C1   N1    180.00   0.0  0
 5OG  CONST_18  C3   C2   C1   N1    180.00   0.0  0
 5OG  CONST_19  H7   C14  C13  C9    180.00   0.0  0
 5OG  CONST_20  H6   C13  C9   C8    180.00   0.0  0
 5OG  CONST_21  H8   C15  C7   C8    180.00   0.0  0
 5OG  CONST_22  H5   C8   C9   C13   180.00   0.0  0
 5OG  CONST_23  H11  C5   C6   C1    180.00   0.0  0
 5OG  CONST_24  H13  C3   C2   C1    180.00   0.0  0
 5OG  CONST_25  H12  C4   C5   C6    180.00   0.0  0
 5OG  CONST_26  H14  C2   C1   C6    180.00   0.0  0
 5OG  CONST_27  H10  C6   C5   C4    180.00   0.0  0
 5OG  CONST_31  O4   N2   C12  O3      0.00   0.0  0
 5OG  CONST_32  C11  C12  N2   O4    180.00   0.0  0
 5OG  CONST_33  H1   N2   C12  O3    180.00   0.0  0
 5OG  Var_01    C8   C9   C10  C11  -174.38  30.0  2
 5OG  Var_02    O2   S    C7   C8    -27.08  30.0  2
 5OG  Var_03    C1   N1   S    C7    -60.22  30.0  1
 5OG  Var_04    C9   C10  C11  C12   179.77   0.0  2
 5OG  Var_05    C10  C11  C12  O3      1.45  30.0  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
 5OG  plan-1  C10  0.020
 5OG  plan-1  C9   0.020
 5OG  plan-1  C8   0.020
 5OG  plan-1  C13  0.020
 5OG  plan-1  C14  0.020
 5OG  plan-1  C15  0.020
 5OG  plan-1  C7   0.020
 5OG  plan-1  S    0.020
 5OG  plan-1  H5   0.020
 5OG  plan-1  H6   0.020
 5OG  plan-1  H7   0.020
 5OG  plan-1  H8   0.020
 5OG  plan-2  N1   0.020
 5OG  plan-2  C1   0.020
 5OG  plan-2  C6   0.020
 5OG  plan-2  C5   0.020
 5OG  plan-2  C4   0.020
 5OG  plan-2  C3   0.020
 5OG  plan-2  C2   0.020
 5OG  plan-2  H10  0.020
 5OG  plan-2  H11  0.020
 5OG  plan-2  H12  0.020
 5OG  plan-2  H13  0.020
 5OG  plan-2  H14  0.020
 5OG  plan-3  O3   0.020
 5OG  plan-3  C12  0.020
 5OG  plan-3  N2   0.020
 5OG  plan-3  O4   0.020
 5OG  plan-3  C11  0.020
 5OG  plan-3  H1   0.020
 5OG  plan-4  S    0.020
 5OG  plan-4  N1   0.020
 5OG  plan-4  C1   0.020
 5OG  plan-4  H9   0.020
 5OG  plan-5  C12  0.020
 5OG  plan-5  C11  0.020
 5OG  plan-5  C10  0.020
 5OG  plan-5  C9   0.020
 5OG  plan-5  H3   0.020
 5OG  plan-5  H4   0.020

