# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 20:15:28 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)[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
 04T  04T  N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide  ligand  39  24  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_04T
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
 04T  C1    C  CR16   0  -0.204   3.2497  -0.3972   1.4890
 04T  C2    C  CR16   0  -0.356   1.9951  -0.3095   2.0368
 04T  C3    C  CR6    0   0.412   0.8838   0.1224   1.2865
 04T  C4    C  CR6    0   0.182   1.1401   0.5149  -0.0434
 04T  C5    C  CR16   0  -0.244   2.3936   0.3818  -0.6192
 04T  C6    C  CR6    0  -0.242   3.4463  -0.0752   0.1451
 04T  S7    S  S      0   1.219   5.0499  -0.2237  -0.5799
 04T  O8    O  OS     0  -0.666   5.1253   0.6981  -1.7112
 04T  O9    O  OS     0  -0.666   6.0414  -0.1164   0.4877
 04T  C10   C  CH3    0  -0.788   5.0907  -1.8859  -1.2088
 04T  N11   N  N      1   0.336   0.1343   1.1770  -0.8490
 04T  O12   O  O      0  -0.375   0.0903   0.9144  -2.0289
 04T  O13   O  O     -1  -0.360  -0.5802   1.9821  -0.3022
 04T  N14   N  NH1    0  -0.763  -0.3382   0.1224   1.8745
 04T  C15   C  CR6    0   0.283  -1.5700  -0.1098   1.2352
 04T  C16   C  CR16   0  -0.284  -2.7063   0.5593   1.6682
 04T  C17   C  CR16   0  -0.313  -3.9438   0.3259   1.0893
 04T  C18   C  CR6    0   0.368  -4.0603  -0.5830   0.0363
 04T  C19   C  CR16   0  -0.339  -2.9152  -1.2583  -0.3919
 04T  C20   C  CR16   0  -0.279  -1.6890  -1.0379   0.2051
 04T  N21   N  NH1    0  -0.735  -5.2529  -0.8833  -0.6264
 04T  C22   C  C      0   0.511  -6.4829  -0.3241  -0.4881
 04T  C23   C  CH3    0  -0.783  -7.5180  -0.8676  -1.4398
 04T  O24   O  O      0  -0.473  -6.7416   0.5595   0.3103
 04T  H1    H  HCR6   0   0.296   4.0718  -0.7369   2.1045
 04T  H2    H  HCR6   0   0.295   1.8435  -0.5996   3.0687
 04T  H5    H  HCR6   0   0.313   2.5443   0.6812  -1.6478
 04T  H10   H  HCH3   0   0.296   4.3123  -2.0111  -1.9577
 04T  H10A  H  HCH3   0   0.311   6.0711  -2.0385  -1.6593
 04T  H10B  H  HCH3   0   0.296   4.9447  -2.5858  -0.3894
 04T  HN14  H  HNH1   0   0.416  -0.3353  -0.0068   2.8752
 04T  H16   H  HCR6   0   0.272  -2.6286   1.2839   2.4687
 04T  H17   H  HCR6   0   0.285  -4.8010   0.8655   1.4554
 04T  H19   H  HCR6   0   0.277  -2.9837  -1.9818  -1.1955
 04T  H20   H  HCR6   0   0.283  -0.8325  -1.6112  -0.1288
 04T  HN21  H  HNH1   0   0.416  -5.1719  -1.6025  -1.3283
 04T  H23   H  HCH3   0   0.255  -7.2432  -1.8209  -1.8870
 04T  H23A  H  HCH3   0   0.269  -8.4671  -0.9842  -0.9205
 04T  H23B  H  HCH3   0   0.276  -7.6703  -0.1490  -2.2466

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
 04T  C1   C2    aromatic  1.372  0.020  1.372
 04T  C1   C6    aromatic  1.396  0.020  1.396
 04T  C1   H1    single    0.930  0.020  1.080
 04T  C2   C3    aromatic  1.409  0.020  1.409
 04T  C2   H2    single    0.930  0.020  1.080
 04T  C3   C4    aromatic  1.410  0.020  1.410
 04T  C3   N14   single    1.356  0.020  1.356
 04T  C4   C5    aromatic  1.386  0.020  1.386
 04T  C4   N11   single    1.449  0.020  1.449
 04T  C5   C6    aromatic  1.379  0.020  1.379
 04T  C5   H5    single    0.930  0.020  1.080
 04T  C6   S7    single    1.766  0.020  1.766
 04T  S7   O8    double    1.461  0.020  1.461
 04T  S7   O9    double    1.461  0.020  1.461
 04T  S7   C10   single    1.778  0.020  1.778
 04T  C10  H10   single    0.970  0.020  1.090
 04T  C10  H10A  single    0.970  0.020  1.090
 04T  C10  H10B  single    0.970  0.020  1.090
 04T  N11  O12   double    1.210  0.020  1.210
 04T  N11  O13   single    1.207  0.020  1.207
 04T  N14  C15   single    1.407  0.020  1.407
 04T  N14  HN14  single    0.890  0.020  1.040
 04T  C15  C16   aromatic  1.388  0.020  1.388
 04T  C15  C20   aromatic  1.392  0.020  1.392
 04T  C16  C17   aromatic  1.386  0.020  1.386
 04T  C16  H16   single    0.930  0.020  1.080
 04T  C17  C18   aromatic  1.396  0.020  1.396
 04T  C17  H17   single    0.930  0.020  1.080
 04T  C18  C19   aromatic  1.397  0.020  1.397
 04T  C18  N21   single    1.397  0.020  1.397
 04T  C19  C20   aromatic  1.382  0.020  1.382
 04T  C19  H19   single    0.930  0.020  1.080
 04T  C20  H20   single    0.930  0.020  1.080
 04T  N21  C22   single    1.358  0.020  1.358
 04T  N21  HN21  single    0.860  0.020  1.020
 04T  C22  C23   single    1.508  0.020  1.508
 04T  C22  O24   double    1.219  0.020  1.219
 04T  C23  H23   single    0.970  0.020  1.090
 04T  C23  H23A  single    0.970  0.020  1.090
 04T  C23  H23B  single    0.970  0.020  1.090

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
 04T  H1    C1   C6    120.88  3.000
 04T  H1    C1   C2    119.21  3.000
 04T  C6    C1   C2    119.90  3.000
 04T  H2    C2   C3    118.65  3.000
 04T  H2    C2   C1    119.44  3.000
 04T  C3    C2   C1    121.90  3.000
 04T  N14   C3   C4    124.94  3.000
 04T  N14   C3   C2    118.68  3.000
 04T  C4    C3   C2    116.38  3.000
 04T  N11   C4   C5    116.15  3.000
 04T  N11   C4   C3    121.70  3.000
 04T  C5    C4   C3    121.98  3.000
 04T  H5    C5   C6    120.82  3.000
 04T  H5    C5   C4    119.64  3.000
 04T  C6    C5   C4    119.47  3.000
 04T  S7    C6   C5    119.57  3.000
 04T  S7    C6   C1    120.24  3.000
 04T  C5    C6   C1    120.18  3.000
 04T  C10   S7   O9    108.16  3.000
 04T  C10   S7   O8    108.35  3.000
 04T  O9    S7   O8    118.97  3.000
 04T  C10   S7   C6    104.16  3.000
 04T  O9    S7   C6    108.07  3.000
 04T  O8    S7   C6    108.16  3.000
 04T  H10B  C10  H10A  110.01  3.000
 04T  H10B  C10  H10   110.42  3.000
 04T  H10A  C10  H10   110.07  3.000
 04T  H10B  C10  S7    109.39  3.000
 04T  H10A  C10  S7    107.33  3.000
 04T  H10   C10  S7    109.56  3.000
 04T  O13   N11  O12   124.41  3.000
 04T  O13   N11  C4    117.63  3.000
 04T  O12   N11  C4    117.93  3.000
 04T  HN14  N14  C15   115.59  3.000
 04T  HN14  N14  C3    115.31  3.000
 04T  C15   N14  C3    126.29  3.000
 04T  C20   C15  C16   118.85  3.000
 04T  C20   C15  N14   121.41  3.000
 04T  C16   C15  N14   119.69  3.000
 04T  H16   C16  C17   119.05  3.000
 04T  H16   C16  C15   119.65  3.000
 04T  C17   C16  C15   121.29  3.000
 04T  H17   C17  C18   121.08  3.000
 04T  H17   C17  C16   118.97  3.000
 04T  C18   C17  C16   119.95  3.000
 04T  N21   C18  C19   116.77  3.000
 04T  N21   C18  C17   124.69  3.000
 04T  C19   C18  C17   118.54  3.000
 04T  H19   C19  C20   118.89  3.000
 04T  H19   C19  C18   119.90  3.000
 04T  C20   C19  C18   121.20  3.000
 04T  H20   C20  C19   118.95  3.000
 04T  H20   C20  C15   120.90  3.000
 04T  C19   C20  C15   120.14  3.000
 04T  HN21  N21  C22   115.93  3.000
 04T  HN21  N21  C18   114.52  3.000
 04T  C22   N21  C18   129.51  3.000
 04T  O24   C22  C23   121.95  3.000
 04T  O24   C22  N21   123.88  3.000
 04T  C23   C22  N21   114.15  3.000
 04T  H23B  C23  H23A  107.56  3.000
 04T  H23B  C23  H23   107.95  3.000
 04T  H23A  C23  H23   108.81  3.000
 04T  H23B  C23  C22   108.98  3.000
 04T  H23A  C23  C22   109.65  3.000
 04T  H23   C23  C22   113.69  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
 04T  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 04T  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 04T  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 04T  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 04T  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 04T  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 04T  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 04T  CONST_08  C18   C19  C20  C15     0.00   0.0  0
 04T  CONST_09  C19   C20  C15  C16     0.00   0.0  0
 04T  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 04T  CONST_11  C20   C15  C16  C17     0.00   0.0  0
 04T  CONST_12  C20   C19  C18  C17     0.00   0.0  0
 04T  CONST_13  N14   C3   C2   C1    180.00   0.0  0
 04T  CONST_14  S7    C6   C1   C2    180.00   0.0  0
 04T  CONST_15  N11   C4   C3   C2    180.00   0.0  0
 04T  CONST_16  S7    C6   C5   C4    180.00   0.0  0
 04T  CONST_17  N14   C3   C4   C5    180.00   0.0  0
 04T  CONST_18  N11   C4   C5   C6    180.00   0.0  0
 04T  CONST_19  C17   C16  C15  N14   180.00   0.0  0
 04T  CONST_20  C19   C20  C15  N14   180.00   0.0  0
 04T  CONST_21  N21   C18  C17  C16   180.00   0.0  0
 04T  CONST_22  N21   C18  C19  C20   180.00   0.0  0
 04T  CONST_23  H5    C5   C6   C1    180.00   0.0  0
 04T  CONST_24  H1    C1   C2   C3    180.00   0.0  0
 04T  CONST_25  H2    C2   C3   C4    180.00   0.0  0
 04T  CONST_26  H17   C17  C16  C15   180.00   0.0  0
 04T  CONST_27  H19   C19  C20  C15   180.00   0.0  0
 04T  CONST_28  H20   C20  C15  C16   180.00   0.0  0
 04T  CONST_29  H16   C16  C17  C18   180.00   0.0  0
 04T  CONST_34  C22   N21  C18  C17     0.00   0.0  0
 04T  CONST_35  C22   N21  C18  C19   180.00   0.0  0
 04T  CONST_36  HN21  N21  C18  C17   180.00   0.0  0
 04T  CONST_37  C23   C22  N21  C18   180.00   0.0  0
 04T  CONST_38  O24   C22  N21  C18     0.00   0.0  0
 04T  Var_01    C15   N14  C3   C2   -147.73  30.0  2
 04T  Var_02    C16   C15  N14  C3   -145.90  30.0  2
 04T  Var_03    O8    S7   C6   C1   -154.55  30.0  2
 04T  Var_04    H10   C10  S7   C6     61.25  30.0  3
 04T  Var_05    H23   C23  C22  N21    17.79  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
 04T  plan-1  C1    0.020
 04T  plan-1  C2    0.020
 04T  plan-1  C3    0.020
 04T  plan-1  C4    0.020
 04T  plan-1  C5    0.020
 04T  plan-1  C6    0.020
 04T  plan-1  S7    0.020
 04T  plan-1  N11   0.020
 04T  plan-1  N14   0.020
 04T  plan-1  H1    0.020
 04T  plan-1  H2    0.020
 04T  plan-1  H5    0.020
 04T  plan-2  N14   0.020
 04T  plan-2  C15   0.020
 04T  plan-2  C16   0.020
 04T  plan-2  C17   0.020
 04T  plan-2  C18   0.020
 04T  plan-2  C19   0.020
 04T  plan-2  C20   0.020
 04T  plan-2  N21   0.020
 04T  plan-2  H16   0.020
 04T  plan-2  H17   0.020
 04T  plan-2  H19   0.020
 04T  plan-2  H20   0.020
 04T  plan-3  C18   0.020
 04T  plan-3  N21   0.020
 04T  plan-3  C22   0.020
 04T  plan-3  C23   0.020
 04T  plan-3  O24   0.020
 04T  plan-3  HN21  0.020
 04T  plan-4  C4    0.020
 04T  plan-4  N11   0.020
 04T  plan-4  O12   0.020
 04T  plan-4  O13   0.020

