# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 02:37:44 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)[N+]([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
 AYX  AYX  4-{[(3-nitrophenyl)carbamoyl]amino}benzenesulfonamide  ligand  35  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AYX
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
 AYX  C1    C  CR6    0  -0.233  -4.0919   0.1367  -0.0701
 AYX  N1    N  NC2    0  -0.886  -6.3578   0.7973   1.1135
 AYX  O1    O  OS     0  -0.670  -6.4580   0.0025  -1.2325
 AYX  S1    S  S      0   1.360  -5.7924  -0.3105   0.0248
 AYX  C2    C  CR16   0  -0.224  -3.1173  -0.7095   0.4317
 AYX  O2    O  OS     0  -0.655  -5.8672  -1.6813   0.5154
 AYX  C3    C  CR16   0  -0.304  -1.7764  -0.3730   0.3366
 AYX  C4    C  CR6    0   0.402  -1.4030   0.8289  -0.2698
 AYX  C5    C  CR16   0  -0.345  -2.4033   1.6748  -0.7727
 AYX  C6    C  CR16   0  -0.202  -3.7341   1.3358  -0.6781
 AYX  N7    N  NH1    0  -0.793  -0.0979   1.2733  -0.4122
 AYX  C8    C  C      0   0.756   1.0627   0.6276  -0.0704
 AYX  O8    O  O      0  -0.482   1.1081  -0.5012   0.3772
 AYX  N9    N  NH1    0  -0.795   2.1703   1.4019  -0.2968
 AYX  C10   C  CR6    0   0.399   3.4959   1.0442  -0.0656
 AYX  C11   C  CR16   0  -0.345   3.9441  -0.2739  -0.0437
 AYX  C12   C  CR6    0   0.278   5.2941  -0.5116   0.1671
 AYX  C13   C  CR16   0  -0.291   6.2219   0.5005   0.3454
 AYX  C14   C  CR16   0  -0.240   5.7609   1.8065   0.3056
 AYX  C15   C  CR16   0  -0.316   4.4194   2.0786   0.1078
 AYX  N16   N  N      1   0.330   5.7521  -1.8968   0.1908
 AYX  O16   O  O      0  -0.376   6.9269  -2.1010   0.3845
 AYX  O17   O  O     -1  -0.376   4.9375  -2.7718   0.0167
 AYX  H111  H  HCR6   0   0.312   3.2642  -1.0950  -0.1930
 AYX  HN1   H  HNC2   0   0.418  -7.3718   0.8566   1.0874
 AYX  H113  H  HCR6   0   0.297   7.2687   0.2934   0.5076
 AYX  H114  H  HCR6   0   0.282   6.4560   2.6235   0.4385
 AYX  H115  H  HCR6   0   0.290   4.0800   3.1071   0.0886
 AYX  H2    H  HCR6   0   0.284  -3.3873  -1.6434   0.9048
 AYX  H3    H  HCR6   0   0.294  -1.0414  -1.0523   0.7328
 AYX  H5    H  HCR6   0   0.286  -2.1276   2.6091  -1.2457
 AYX  H6    H  HCR6   0   0.287  -4.4830   2.0081  -1.0751
 AYX  HN7   H  HNH1   0   0.423  -0.0094   2.1768  -0.8527
 AYX  HN9   H  HNH1   0   0.422   2.0258   2.3764  -0.5165
 AYX  HN1A  H  HNC2   0   0.414  -6.0437   0.6106   2.0603

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
 AYX  C1    S1    single    1.761  0.020  1.761
 AYX  N1    HN1   single    0.890  0.020  1.040
 AYX  N1    S1    single    1.653  0.020  1.653
 AYX  N1    HN1A  single    0.890  0.020  1.040
 AYX  O1    S1    double    1.457  0.020  1.457
 AYX  S1    O2    double    1.458  0.020  1.458
 AYX  C2    C1    aromatic  1.385  0.020  1.385
 AYX  C2    H2    single    0.930  0.020  1.080
 AYX  C3    C2    aromatic  1.386  0.020  1.386
 AYX  C4    C3    aromatic  1.397  0.020  1.397
 AYX  C4    C5    aromatic  1.403  0.020  1.403
 AYX  C5    C6    aromatic  1.376  0.020  1.376
 AYX  C6    C1    aromatic  1.391  0.020  1.391
 AYX  C6    H6    single    0.930  0.020  1.080
 AYX  N7    C4    single    1.386  0.020  1.386
 AYX  C8    N7    single    1.371  0.020  1.371
 AYX  O8    C8    double    1.215  0.020  1.215
 AYX  N9    C8    single    1.370  0.020  1.370
 AYX  N9    HN9   single    0.860  0.020  1.020
 AYX  C10   N9    single    1.392  0.020  1.392
 AYX  C11   C10   aromatic  1.392  0.020  1.392
 AYX  C11   H111  single    0.930  0.020  1.080
 AYX  C12   C11   aromatic  1.387  0.020  1.387
 AYX  C13   C12   aromatic  1.385  0.020  1.385
 AYX  C13   C14   aromatic  1.386  0.020  1.386
 AYX  C14   C15   aromatic  1.383  0.020  1.383
 AYX  C15   C10   aromatic  1.397  0.020  1.397
 AYX  C15   H115  single    0.930  0.020  1.080
 AYX  N16   C12   single    1.459  0.020  1.459
 AYX  N16   O17   single    1.208  0.020  1.208
 AYX  O16   N16   double    1.208  0.020  1.208
 AYX  H113  C13   single    0.930  0.020  1.080
 AYX  H114  C14   single    0.930  0.020  1.080
 AYX  H3    C3    single    0.930  0.020  1.080
 AYX  H5    C5    single    0.930  0.020  1.080
 AYX  HN7   N7    single    0.860  0.020  1.020

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
 AYX  C6    C1   C2   120.26  3.000
 AYX  C6    C1   S1   119.40  3.000
 AYX  C2    C1   S1   120.33  3.000
 AYX  HN1A  N1   HN1  110.10  3.000
 AYX  HN1A  N1   S1   112.67  3.000
 AYX  HN1   N1   S1   111.32  3.000
 AYX  O2    S1   O1   117.98  3.000
 AYX  O2    S1   N1   113.01  3.000
 AYX  O1    S1   N1   105.56  3.000
 AYX  O2    S1   C1   107.85  3.000
 AYX  O1    S1   C1   109.89  3.000
 AYX  N1    S1   C1   101.28  3.000
 AYX  H2    C2   C3   118.78  3.000
 AYX  C3    C2   C1   120.51  3.000
 AYX  H2    C2   C1   120.71  3.000
 AYX  H3    C3   C4   121.34  3.000
 AYX  H3    C3   C2   118.83  3.000
 AYX  C4    C3   C2   119.82  3.000
 AYX  N7    C4   C5   116.18  3.000
 AYX  N7    C4   C3   124.90  3.000
 AYX  C5    C4   C3   118.92  3.000
 AYX  H5    C5   C6   119.25  3.000
 AYX  H5    C5   C4   119.68  3.000
 AYX  C6    C5   C4   121.07  3.000
 AYX  H6    C6   C5   119.40  3.000
 AYX  H6    C6   C1   121.19  3.000
 AYX  C5    C6   C1   119.41  3.000
 AYX  HN7   N7   C8   117.14  3.000
 AYX  HN7   N7   C4   114.49  3.000
 AYX  C8    N7   C4   128.34  3.000
 AYX  N9    C8   O8   123.75  3.000
 AYX  N9    C8   N7   112.14  3.000
 AYX  O8    C8   N7   124.11  3.000
 AYX  HN9   N9   C10  114.87  3.000
 AYX  C10   N9   C8   126.66  3.000
 AYX  HN9   N9   C8   117.76  3.000
 AYX  C15   C10  C11  119.08  3.000
 AYX  C15   C10  N9   117.36  3.000
 AYX  C11   C10  N9   123.52  3.000
 AYX  H111  C11  C12  120.34  3.000
 AYX  C12   C11  C10  118.56  3.000
 AYX  H111  C11  C10  121.10  3.000
 AYX  N16   C12  C13  118.78  3.000
 AYX  N16   C12  C11  118.09  3.000
 AYX  C13   C12  C11  123.13  3.000
 AYX  H113  C13  C14  120.53  3.000
 AYX  H113  C13  C12  121.94  3.000
 AYX  C14   C13  C12  117.53  3.000
 AYX  H114  C14  C15  119.52  3.000
 AYX  H114  C14  C13  119.66  3.000
 AYX  C15   C14  C13  120.82  3.000
 AYX  H115  C15  C14  119.56  3.000
 AYX  H115  C15  C10  119.57  3.000
 AYX  C14   C15  C10  120.87  3.000
 AYX  O17   N16  O16  123.81  3.000
 AYX  O16   N16  C12  117.93  3.000
 AYX  O17   N16  C12  118.27  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
 AYX  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 AYX  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 AYX  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 AYX  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 AYX  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 AYX  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 AYX  CONST_07  C13   C12  C11  C10    0.00   0.0  0
 AYX  CONST_08  C13   C14  C15  C10    0.00   0.0  0
 AYX  CONST_09  C14   C15  C10  C11    0.00   0.0  0
 AYX  CONST_10  C14   C13  C12  C11    0.00   0.0  0
 AYX  CONST_11  C15   C10  C11  C12    0.00   0.0  0
 AYX  CONST_12  C15   C14  C13  C12    0.00   0.0  0
 AYX  CONST_13  C3    C2   C1   S1   180.00   0.0  0
 AYX  CONST_14  C5    C6   C1   S1   180.00   0.0  0
 AYX  CONST_15  N7    C4   C3   C2   180.00   0.0  0
 AYX  CONST_16  N7    C4   C5   C6   180.00   0.0  0
 AYX  CONST_17  C12   C11  C10  N9   180.00   0.0  0
 AYX  CONST_18  C14   C15  C10  N9   180.00   0.0  0
 AYX  CONST_19  N16   C12  C11  C10  180.00   0.0  0
 AYX  CONST_20  N16   C12  C13  C14  180.00   0.0  0
 AYX  CONST_21  H3    C3   C2   C1   180.00   0.0  0
 AYX  CONST_22  H5    C5   C6   C1   180.00   0.0  0
 AYX  CONST_23  H6    C6   C1   C2   180.00   0.0  0
 AYX  CONST_24  H2    C2   C3   C4   180.00   0.0  0
 AYX  CONST_25  H114  C14  C15  C10  180.00   0.0  0
 AYX  CONST_26  H115  C15  C10  C11  180.00   0.0  0
 AYX  CONST_27  H113  C13  C12  C11  180.00   0.0  0
 AYX  CONST_28  H111  C11  C12  C13  180.00   0.0  0
 AYX  CONST_29  C8    N7   C4   C3     0.00   0.0  0
 AYX  CONST_30  C8    N7   C4   C5   180.00   0.0  0
 AYX  CONST_33  O17   N16  C12  C11    0.00   0.0  0
 AYX  CONST_34  O16   N16  C12  C11  180.00   0.0  0
 AYX  CONST_35  O17   N16  C12  C13  180.00   0.0  0
 AYX  CONST_36  O16   N16  C12  C13    0.00   0.0  0
 AYX  CONST_37  HN7   N7   C4   C3   180.00   0.0  0
 AYX  CONST_38  HN9   N9   C10  C11  180.00   0.0  0
 AYX  CONST_39  O8    C8   N7   C4     0.00   0.0  0
 AYX  CONST_40  C10   N9   C8   O8     0.00   0.0  0
 AYX  CONST_41  N9    C8   N7   C4   180.00   0.0  0
 AYX  CONST_42  C10   N9   C8   N7   180.00   0.0  0
 AYX  Var_01    C2    C1   S1   N1   111.69  30.0  2
 AYX  Var_02    HN1   N1   S1   C1   163.60  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
 AYX  plan-1  C1    0.020
 AYX  plan-1  S1    0.020
 AYX  plan-1  C2    0.020
 AYX  plan-1  C3    0.020
 AYX  plan-1  C4    0.020
 AYX  plan-1  C5    0.020
 AYX  plan-1  C6    0.020
 AYX  plan-1  N7    0.020
 AYX  plan-1  H2    0.020
 AYX  plan-1  H3    0.020
 AYX  plan-1  H5    0.020
 AYX  plan-1  H6    0.020
 AYX  plan-2  N9    0.020
 AYX  plan-2  C10   0.020
 AYX  plan-2  C11   0.020
 AYX  plan-2  C12   0.020
 AYX  plan-2  C13   0.020
 AYX  plan-2  C14   0.020
 AYX  plan-2  C15   0.020
 AYX  plan-2  N16   0.020
 AYX  plan-2  H111  0.020
 AYX  plan-2  H113  0.020
 AYX  plan-2  H114  0.020
 AYX  plan-2  H115  0.020
 AYX  plan-3  C4    0.020
 AYX  plan-3  N7    0.020
 AYX  plan-3  C8    0.020
 AYX  plan-3  O8    0.020
 AYX  plan-3  N9    0.020
 AYX  plan-3  C10   0.020
 AYX  plan-3  HN7   0.020
 AYX  plan-3  HN9   0.020
 AYX  plan-4  C12   0.020
 AYX  plan-4  N16   0.020
 AYX  plan-4  O16   0.020
 AYX  plan-4  O17   0.020

