# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 13:34:01 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(N2CCCC2=O)c(c1)[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
 SG1  SG1  3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide  ligand  30  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SG1
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
 SG1  S1    S  S      0   1.375  -3.5925   0.1445   0.0279
 SG1  C2    C  CR6    0  -0.205  -1.8209   0.2732   0.0728
 SG1  C3    C  CR16   0  -0.201  -1.2349   1.5307   0.0858
 SG1  C4    C  CR16   0  -0.275   0.1429   1.6310   0.1369
 SG1  C5    C  CR6    0   0.377   0.9469   0.4977   0.1515
 SG1  N6    N  NT     0  -0.579   2.3375   0.6567   0.2299
 SG1  C7    C  C      0   0.533   3.1100   0.8178  -0.8789
 SG1  O8    O  O      0  -0.467   2.6819   0.9322  -2.0085
 SG1  C9    C  CH2    0  -0.587   4.5493   0.7980  -0.4237
 SG1  C10   C  CH2    0  -0.481   4.4689   1.0257   1.0821
 SG1  C11   C  CH2    0  -0.276   3.0914   0.4823   1.4657
 SG1  C12   C  CR6    0   0.240   0.3227  -0.7503   0.1265
 SG1  N13   N  N      1   0.330   1.0975  -1.9845   0.1169
 SG1  O14   O  O     -1  -0.360   0.6329  -2.9316   0.7028
 SG1  O15   O  O      0  -0.356   2.1419  -1.9953  -0.4864
 SG1  C16   C  CR16   0  -0.262  -1.0568  -0.8764   0.1113
 SG1  N17   N  NC2    0  -0.886  -3.8855   0.4888  -1.5531
 SG1  O18   O  OS     0  -0.655  -4.1606   1.2419   0.7927
 SG1  O19   O  OS     0  -0.638  -3.9356  -1.2211   0.3917
 SG1  H31   H  HCR6   0   0.307  -1.8380   2.4282   0.0647
 SG1  H41   H  HCR6   0   0.298   0.6144   2.6035   0.1769
 SG1  H91   H  HCH2   0   0.282   5.1427   1.5395  -0.9565
 SG1  H92   H  HCH2   0   0.280   4.9593  -0.1873  -0.6651
 SG1  H101  H  HCH2   0   0.258   4.5189   2.0925   1.3018
 SG1  H102  H  HCH2   0   0.264   5.2653   0.5321   1.6344
 SG1  H111  H  HCH2   0   0.268   2.6284   1.0392   2.2795
 SG1  H112  H  HCH2   0   0.247   3.1371  -0.5706   1.7569
 SG1  H161  H  HCR6   0   0.321  -1.5199  -1.8532   0.1050
 SG1  H171  H  HNC2   0   0.423  -3.6997  -0.2896  -2.1766
 SG1  H172  H  HNC2   0   0.426  -4.8236   0.8501  -1.6953

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
 SG1  S1   C2    single    1.777  0.020  1.777
 SG1  S1   N17   single    1.644  0.020  1.644
 SG1  S1   O18   double    1.453  0.020  1.453
 SG1  S1   O19   double    1.454  0.020  1.454
 SG1  C2   C3    aromatic  1.387  0.020  1.387
 SG1  C2   C16   aromatic  1.381  0.020  1.381
 SG1  C3   C4    aromatic  1.382  0.020  1.382
 SG1  C3   H31   single    0.930  0.020  1.080
 SG1  C4   C5    aromatic  1.390  0.020  1.390
 SG1  C4   H41   single    0.930  0.020  1.080
 SG1  C5   N6    single    1.402  0.020  1.402
 SG1  C5   C12   aromatic  1.396  0.020  1.396
 SG1  N6   C7    single    1.361  0.020  1.361
 SG1  N6   C11   single    1.458  0.020  1.458
 SG1  C7   O8    double    1.213  0.020  1.213
 SG1  C7   C9    single    1.510  0.020  1.510
 SG1  C9   C10   single    1.525  0.020  1.525
 SG1  C9   H91   single    0.970  0.020  1.090
 SG1  C9   H92   single    0.970  0.020  1.090
 SG1  C10  C11   single    1.530  0.020  1.530
 SG1  C10  H101  single    0.970  0.020  1.090
 SG1  C10  H102  single    0.970  0.020  1.090
 SG1  C11  H111  single    0.970  0.020  1.090
 SG1  C11  H112  single    0.970  0.020  1.090
 SG1  C12  N13   single    1.457  0.020  1.457
 SG1  C12  C16   aromatic  1.385  0.020  1.385
 SG1  N13  O14   single    1.207  0.020  1.207
 SG1  N13  O15   double    1.206  0.020  1.206
 SG1  C16  H161  single    0.930  0.020  1.080
 SG1  N17  H171  single    0.890  0.020  1.040
 SG1  N17  H172  single    0.890  0.020  1.040

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
 SG1  O19   S1   O18   119.03  3.000
 SG1  O19   S1   N17   113.27  3.000
 SG1  O18   S1   N17   106.15  3.000
 SG1  O19   S1   C2    107.28  3.000
 SG1  O18   S1   C2    108.77  3.000
 SG1  N17   S1   C2    100.77  3.000
 SG1  C16   C2   C3    121.37  3.000
 SG1  C16   C2   S1    119.48  3.000
 SG1  C3    C2   S1    119.15  3.000
 SG1  H31   C3   C4    119.75  3.000
 SG1  H31   C3   C2    121.10  3.000
 SG1  C4    C3   C2    119.15  3.000
 SG1  H41   C4   C5    118.73  3.000
 SG1  H41   C4   C3    120.08  3.000
 SG1  C5    C4   C3    121.19  3.000
 SG1  C12   C5   N6    123.10  3.000
 SG1  C12   C5   C4    118.05  3.000
 SG1  N6    C5   C4    118.82  3.000
 SG1  C11   N6   C7    114.28  3.000
 SG1  C11   N6   C5    123.14  3.000
 SG1  C7    N6   C5    122.07  3.000
 SG1  C9    C7   O8    128.19  3.000
 SG1  C9    C7   N6    107.09  3.000
 SG1  O8    C7   N6    124.70  3.000
 SG1  H92   C9   H91   107.53  3.000
 SG1  H92   C9   C10   111.84  3.000
 SG1  H91   C9   C10   114.21  3.000
 SG1  H92   C9   C7    107.61  3.000
 SG1  H91   C9   C7    111.29  3.000
 SG1  C10   C9   C7    104.21  3.000
 SG1  H102  C10  H101  107.95  3.000
 SG1  H102  C10  C11   111.76  3.000
 SG1  H101  C10  C11   109.77  3.000
 SG1  H102  C10  C9    113.27  3.000
 SG1  H101  C10  C9    110.04  3.000
 SG1  C11   C10  C9    104.01  3.000
 SG1  H112  C11  H111  108.13  3.000
 SG1  H112  C11  C10   111.79  3.000
 SG1  H111  C11  C10   112.86  3.000
 SG1  H112  C11  N6    111.25  3.000
 SG1  H111  C11  N6    110.62  3.000
 SG1  C10   C11  N6    102.15  3.000
 SG1  C16   C12  N13   116.90  3.000
 SG1  C16   C12  C5    121.80  3.000
 SG1  N13   C12  C5    121.30  3.000
 SG1  O15   N13  O14   124.70  3.000
 SG1  O15   N13  C12   118.12  3.000
 SG1  O14   N13  C12   117.18  3.000
 SG1  H161  C16  C12   120.59  3.000
 SG1  H161  C16  C2    121.00  3.000
 SG1  C12   C16  C2    118.40  3.000
 SG1  H172  N17  H171  110.87  3.000
 SG1  H172  N17  S1    111.95  3.000
 SG1  H171  N17  S1    113.43  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
 SG1  CONST_01  C5    C4   C3   C2     0.00   0.0  0
 SG1  CONST_02  C5    C12  C16  C2     0.00   0.0  0
 SG1  CONST_03  C12   C16  C2   C3     0.00   0.0  0
 SG1  CONST_04  C12   C5   C4   C3     0.00   0.0  0
 SG1  CONST_05  C16   C2   C3   C4     0.00   0.0  0
 SG1  CONST_06  C16   C12  C5   C4     0.00   0.0  0
 SG1  CONST_07  N6    C5   C4   C3   180.00   0.0  0
 SG1  CONST_08  C16   C12  C5   N6   180.00   0.0  0
 SG1  CONST_09  C9    C7   N6   C5   180.00   0.0  0
 SG1  CONST_10  C11   N6   C7   C9     0.00   0.0  0
 SG1  CONST_11  C4    C3   C2   S1   180.00   0.0  0
 SG1  CONST_12  C12   C16  C2   S1   180.00   0.0  0
 SG1  CONST_13  N13   C12  C16  C2   180.00   0.0  0
 SG1  CONST_14  N13   C12  C5   C4   180.00   0.0  0
 SG1  CONST_15  N13   C12  C5   N6     0.00   0.0  0
 SG1  CONST_16  O8    C7   N6   C5     0.00   0.0  0
 SG1  CONST_17  C11   N6   C7   O8   180.00   0.0  0
 SG1  CONST_18  H41   C4   C3   C2   180.00   0.0  0
 SG1  CONST_19  H161  C16  C2   C3   180.00   0.0  0
 SG1  CONST_20  H31   C3   C4   C5   180.00   0.0  0
 SG1  Var_01    C7    N6   C5   C4   -87.49  30.0  2
 SG1  Var_02    C10   C11  N6   C5  -169.35  30.0  1
 SG1  Var_03    C10   C9   C7   N6   -16.40  30.0  1
 SG1  Var_04    C9    C10  C11  N6   -27.32  30.0  1
 SG1  Var_05    C11   C10  C9   C7    27.05  30.0  1
 SG1  Var_06    N17   S1   C2   C3    76.76  30.0  2
 SG1  Var_07    H171  N17  S1   C2    78.10  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
 SG1  plan-1  S1    0.020
 SG1  plan-1  C2    0.020
 SG1  plan-1  C3    0.020
 SG1  plan-1  C4    0.020
 SG1  plan-1  C5    0.020
 SG1  plan-1  N6    0.020
 SG1  plan-1  C12   0.020
 SG1  plan-1  N13   0.020
 SG1  plan-1  C16   0.020
 SG1  plan-1  H31   0.020
 SG1  plan-1  H41   0.020
 SG1  plan-1  H161  0.020
 SG1  plan-2  C12   0.020
 SG1  plan-2  N13   0.020
 SG1  plan-2  O14   0.020
 SG1  plan-2  O15   0.020
 SG1  plan-3  C5    0.020
 SG1  plan-3  N6    0.020
 SG1  plan-3  C7    0.020
 SG1  plan-3  O8    0.020
 SG1  plan-3  C9    0.020
 SG1  plan-3  C11   0.020

