# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:43:59 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)c(N)cc1O
#
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
 NUD  NUD  4-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide  ligand  44  27  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NUD
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
 NUD  C1    C  CR16  0  -0.438   5.9069  -1.2397   0.6568
 NUD  C2    C  CR6   0   0.325   4.5286  -1.1025   0.8769
 NUD  C3    C  CR6   0   0.151   3.8286  -0.1225   0.1301
 NUD  C4    C  CR16  0  -0.331   4.5271   0.6625  -0.8079
 NUD  C5    C  CR6   0  -0.019   5.8719   0.5310  -1.0313
 NUD  C6    C  CR6   0   0.363   6.5586  -0.4478  -0.2682
 NUD  O7    O  OH1   0  -0.590   7.8717  -0.5593  -0.4971
 NUD  C8    C  CH3   0  -0.684   6.6077   1.3745  -2.0287
 NUD  N9    N  N     0  -0.260   2.4882  -0.0083   0.3990
 NUD  N10   N  N     0  -0.285   1.8371   0.8259  -0.2656
 NUD  C11   C  CR6   0   0.258   0.4790   0.9071   0.0627
 NUD  C12   C  CR16  0  -0.265  -0.2744   1.7815  -0.7222
 NUD  C13   C  CR16  0  -0.198  -1.6284   1.9452  -0.4983
 NUD  C14   C  CR6   0  -0.213  -2.2341   1.2231   0.5223
 NUD  C15   C  CR16  0  -0.175  -1.5007   0.3522   1.3206
 NUD  C16   C  CR16  0  -0.249  -0.1473   0.1980   1.0927
 NUD  S17   S  S     0   1.388  -3.9658   1.4323   0.7876
 NUD  O18   O  OS    0  -0.588  -4.3154   0.8885   2.0836
 NUD  O19   O  OS    0  -0.623  -4.3240   2.8046   0.4688
 NUD  N20   N  NC1   0  -0.843  -4.7071   0.5532  -0.4105
 NUD  C21   C  CR6   0   0.586  -4.5381  -0.8081  -0.6279
 NUD  N22   N  N     0  -0.428  -3.8643  -1.4884   0.2794
 NUD  C23   C  CR16  0  -0.022  -3.6936  -2.7934   0.0848
 NUD  C24   C  CR16  0  -0.325  -4.1885  -3.4724  -1.0118
 NUD  C25   C  CR16  0  -0.120  -4.8984  -2.7417  -1.9605
 NUD  C26   C  CR16  0  -0.367  -5.0803  -1.3861  -1.7788
 NUD  N41   N  NH2   0  -0.828   3.8887  -1.9130   1.7489
 NUD  H1    H  HCR6  0   0.235   6.4616  -1.9846   1.2170
 NUD  H4    H  HCR6  0   0.258   3.9675   1.4030  -1.3653
 NUD  HO7   H  HOH1  0   0.451   8.2601  -1.2521   0.0505
 NUD  H8    H  HCH3  0   0.239   7.3843   1.9801  -1.5574
 NUD  H8A   H  HCH3  0   0.239   7.0960   0.7691  -2.7945
 NUD  H8B   H  HCH3  0   0.232   5.9210   2.0529  -2.5328
 NUD  H12   H  HCR6  0   0.245   0.2174   2.3327  -1.5129
 NUD  H13   H  HCR6  0   0.261  -2.1951   2.6291  -1.1160
 NUD  H15   H  HCR6  0   0.279  -1.9794  -0.2043   2.1129
 NUD  H16   H  HCR6  0   0.239   0.4251  -0.4751   1.7150
 NUD  HN20  H  HNC1  0   0.397  -5.0947   1.1119  -1.1598
 NUD  H23   H  HCR6  0   0.238  -3.1310  -3.3164   0.8494
 NUD  H24   H  HCR6  0   0.237  -4.0230  -4.5343  -1.1237
 NUD  H25   H  HCR6  0   0.243  -5.3059  -3.2259  -2.8379
 NUD  H26   H  HCR6  0   0.237  -5.6230  -0.7900  -2.5003
 NUD  HN41  H  HNH2  0   0.366   4.4279  -2.4108   2.4360
 NUD  HN4A  H  HNH2  0   0.381   2.9475  -1.6779   2.0131

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
 NUD  C1   C2    aromatic  1.402  0.020  1.402
 NUD  C1   C6    aromatic  1.381  0.020  1.381
 NUD  C2   C3    aromatic  1.417  0.020  1.417
 NUD  C2   N41   single    1.352  0.020  1.352
 NUD  C3   C4    aromatic  1.409  0.020  1.409
 NUD  C3   N9    single    1.372  0.020  1.372
 NUD  C4   C5    aromatic  1.370  0.020  1.370
 NUD  C5   C6    aromatic  1.418  0.020  1.418
 NUD  C5   C8    single    1.499  0.020  1.499
 NUD  C6   O7    single    1.338  0.020  1.338
 NUD  N9   N10   double    1.250  0.020  1.250
 NUD  N10  C11   single    1.400  0.020  1.400
 NUD  C11  C12   aromatic  1.396  0.020  1.396
 NUD  C11  C16   aromatic  1.399  0.020  1.399
 NUD  C12  C13   aromatic  1.382  0.020  1.382
 NUD  C13  C14   aromatic  1.389  0.020  1.389
 NUD  C14  C15   aromatic  1.391  0.020  1.391
 NUD  C14  S17   single    1.764  0.020  1.764
 NUD  C15  C16   aromatic  1.381  0.020  1.381
 NUD  S17  O18   double    1.448  0.020  1.448
 NUD  S17  O19   double    1.454  0.020  1.454
 NUD  S17  N20   single    1.661  0.020  1.661
 NUD  N20  C21   single    1.389  0.020  1.389
 NUD  C21  N22   aromatic  1.319  0.020  1.319
 NUD  C21  C26   aromatic  1.397  0.020  1.397
 NUD  N22  C23   aromatic  1.330  0.020  1.330
 NUD  C23  C24   aromatic  1.382  0.020  1.382
 NUD  C24  C25   aromatic  1.392  0.020  1.392
 NUD  C25  C26   aromatic  1.380  0.020  1.380
 NUD  C1   H1    single    0.930  0.020  1.080
 NUD  C4   H4    single    0.930  0.020  1.080
 NUD  O7   HO7   single    0.850  0.020  0.980
 NUD  C8   H8    single    0.970  0.020  1.090
 NUD  C8   H8A   single    0.970  0.020  1.090
 NUD  C8   H8B   single    0.970  0.020  1.090
 NUD  C12  H12   single    0.930  0.020  1.080
 NUD  C13  H13   single    0.930  0.020  1.080
 NUD  C15  H15   single    0.930  0.020  1.080
 NUD  C16  H16   single    0.930  0.020  1.080
 NUD  N20  HN20  single    0.860  0.020  1.020
 NUD  C23  H23   single    0.930  0.020  1.080
 NUD  C24  H24   single    0.930  0.020  1.080
 NUD  C25  H25   single    0.930  0.020  1.080
 NUD  C26  H26   single    0.930  0.020  1.080
 NUD  N41  HN41  single    0.890  0.020  1.040
 NUD  N41  HN4A  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
 NUD  H1    C1   C6    119.89  3.000
 NUD  H1    C1   C2    119.26  3.000
 NUD  C6    C1   C2    120.84  3.000
 NUD  N41   C2   C3    121.39  3.000
 NUD  N41   C2   C1    120.52  3.000
 NUD  C3    C2   C1    118.06  3.000
 NUD  N9    C3   C4    124.66  3.000
 NUD  N9    C3   C2    115.91  3.000
 NUD  C4    C3   C2    119.43  3.000
 NUD  H4    C4   C5    119.29  3.000
 NUD  H4    C4   C3    117.88  3.000
 NUD  C5    C4   C3    122.83  3.000
 NUD  C8    C5   C6    120.57  3.000
 NUD  C8    C5   C4    122.44  3.000
 NUD  C6    C5   C4    116.99  3.000
 NUD  O7    C6   C5    116.15  3.000
 NUD  O7    C6   C1    122.01  3.000
 NUD  C5    C6   C1    121.84  3.000
 NUD  HO7   O7   C6    110.98  3.000
 NUD  H8B   C8   H8A   107.62  3.000
 NUD  H8B   C8   H8    107.63  3.000
 NUD  H8A   C8   H8    107.00  3.000
 NUD  H8B   C8   C5    110.42  3.000
 NUD  H8A   C8   C5    111.98  3.000
 NUD  H8    C8   C5    111.96  3.000
 NUD  N10   N9   C3    117.41  3.000
 NUD  C11   N10  N9    114.81  3.000
 NUD  C16   C11  C12   119.35  3.000
 NUD  C16   C11  N10   125.30  3.000
 NUD  C12   C11  N10   115.35  3.000
 NUD  H12   C12  C13   120.22  3.000
 NUD  H12   C12  C11   118.99  3.000
 NUD  C13   C12  C11   120.79  3.000
 NUD  H13   C13  C14   121.31  3.000
 NUD  H13   C13  C12   119.71  3.000
 NUD  C14   C13  C12   118.99  3.000
 NUD  S17   C14  C15   120.37  3.000
 NUD  S17   C14  C13   118.48  3.000
 NUD  C15   C14  C13   121.15  3.000
 NUD  H15   C15  C16   119.86  3.000
 NUD  H15   C15  C14   120.66  3.000
 NUD  C16   C15  C14   119.48  3.000
 NUD  H16   C16  C15   119.58  3.000
 NUD  H16   C16  C11   120.18  3.000
 NUD  C15   C16  C11   120.25  3.000
 NUD  N20   S17  O19   103.39  3.000
 NUD  N20   S17  O18   109.82  3.000
 NUD  O19   S17  O18   119.42  3.000
 NUD  N20   S17  C14   105.48  3.000
 NUD  O19   S17  C14   108.71  3.000
 NUD  O18   S17  C14   109.08  3.000
 NUD  HN20  N20  C21   118.16  3.000
 NUD  HN20  N20  S17   114.39  3.000
 NUD  C21   N20  S17   125.27  3.000
 NUD  C26   C21  N22   123.46  3.000
 NUD  C26   C21  N20   119.15  3.000
 NUD  N22   C21  N20   117.39  3.000
 NUD  C23   N22  C21   118.09  3.000
 NUD  H23   C23  C24   120.58  3.000
 NUD  H23   C23  N22   115.90  3.000
 NUD  C24   C23  N22   123.52  3.000
 NUD  H24   C24  C25   121.56  3.000
 NUD  H24   C24  C23   120.68  3.000
 NUD  C25   C24  C23   117.75  3.000
 NUD  H25   C25  C26   119.80  3.000
 NUD  H25   C25  C24   120.65  3.000
 NUD  C26   C25  C24   119.55  3.000
 NUD  H26   C26  C25   121.31  3.000
 NUD  H26   C26  C21   121.06  3.000
 NUD  C25   C26  C21   117.63  3.000
 NUD  HN4A  N41  HN41  115.99  3.000
 NUD  HN4A  N41  C2    118.20  3.000
 NUD  HN41  N41  C2    118.94  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
 NUD  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 NUD  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 NUD  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 NUD  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 NUD  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 NUD  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 NUD  CONST_07  C14   C13  C12  C11     0.00   0.0  0
 NUD  CONST_08  C14   C15  C16  C11     0.00   0.0  0
 NUD  CONST_09  C15   C16  C11  C12     0.00   0.0  0
 NUD  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 NUD  CONST_11  C16   C11  C12  C13     0.00   0.0  0
 NUD  CONST_12  C16   C15  C14  C13     0.00   0.0  0
 NUD  CONST_13  C24   C23  N22  C21     0.00   0.0  0
 NUD  CONST_14  C24   C25  C26  C21     0.00   0.0  0
 NUD  CONST_15  C25   C26  C21  N22     0.00   0.0  0
 NUD  CONST_16  C25   C24  C23  N22     0.00   0.0  0
 NUD  CONST_17  C26   C21  N22  C23     0.00   0.0  0
 NUD  CONST_18  C26   C25  C24  C23     0.00   0.0  0
 NUD  CONST_19  N9    C3   C2   C1    180.00   0.0  0
 NUD  CONST_20  C8    C5   C6   C1    180.00   0.0  0
 NUD  CONST_21  O7    C6   C1   C2    180.00   0.0  0
 NUD  CONST_22  C8    C5   C4   C3    180.00   0.0  0
 NUD  CONST_23  N41   C2   C3   C4    180.00   0.0  0
 NUD  CONST_24  O7    C6   C5   C4    180.00   0.0  0
 NUD  CONST_25  N9    C3   C4   C5    180.00   0.0  0
 NUD  CONST_26  N41   C2   C1   C6    180.00   0.0  0
 NUD  CONST_27  C13   C12  C11  N10   180.00   0.0  0
 NUD  CONST_28  C15   C16  C11  N10   180.00   0.0  0
 NUD  CONST_29  S17   C14  C13  C12   180.00   0.0  0
 NUD  CONST_30  S17   C14  C15  C16   180.00   0.0  0
 NUD  CONST_31  C23   N22  C21  N20   180.00   0.0  0
 NUD  CONST_32  C25   C26  C21  N20   180.00   0.0  0
 NUD  CONST_33  H4    C4   C3   C2    180.00   0.0  0
 NUD  CONST_34  H1    C1   C2   C3    180.00   0.0  0
 NUD  CONST_35  H13   C13  C12  C11   180.00   0.0  0
 NUD  CONST_36  H15   C15  C16  C11   180.00   0.0  0
 NUD  CONST_37  H16   C16  C11  C12   180.00   0.0  0
 NUD  CONST_38  H12   C12  C13  C14   180.00   0.0  0
 NUD  CONST_39  H23   C23  N22  C21   180.00   0.0  0
 NUD  CONST_40  H25   C25  C26  C21   180.00   0.0  0
 NUD  CONST_41  H26   C26  C21  N22   180.00   0.0  0
 NUD  CONST_42  H24   C24  C23  N22   180.00   0.0  0
 NUD  CONST_43  N10   N9   C3   C2    180.00   0.0  0
 NUD  CONST_44  N10   N9   C3   C4      0.00   0.0  0
 NUD  CONST_45  C12   C11  N10  N9    180.00   0.0  0
 NUD  CONST_46  C16   C11  N10  N9      0.00   0.0  0
 NUD  CONST_47  N22   C21  N20  S17     0.00   0.0  0
 NUD  CONST_48  C26   C21  N20  S17   180.00   0.0  0
 NUD  CONST_50  HN4A  N41  C2   C1    180.00   0.0  0
 NUD  CONST_51  HN20  N20  C21  N22   180.00   0.0  0
 NUD  Var_01    O18   S17  C14  C13  -164.88  30.0  2
 NUD  Var_02    C21   N20  S17  C14    58.31  30.0  3
 NUD  Var_03    H8    C8   C5   C4    118.56  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
 NUD  plan-1  C1    0.020
 NUD  plan-1  C2    0.020
 NUD  plan-1  C3    0.020
 NUD  plan-1  C4    0.020
 NUD  plan-1  C5    0.020
 NUD  plan-1  C6    0.020
 NUD  plan-1  O7    0.020
 NUD  plan-1  C8    0.020
 NUD  plan-1  N9    0.020
 NUD  plan-1  N10   0.020
 NUD  plan-1  C11   0.020
 NUD  plan-1  N41   0.020
 NUD  plan-1  H1    0.020
 NUD  plan-1  H4    0.020
 NUD  plan-2  N9    0.020
 NUD  plan-2  N10   0.020
 NUD  plan-2  C11   0.020
 NUD  plan-2  C12   0.020
 NUD  plan-2  C13   0.020
 NUD  plan-2  C14   0.020
 NUD  plan-2  C15   0.020
 NUD  plan-2  C16   0.020
 NUD  plan-2  S17   0.020
 NUD  plan-2  H12   0.020
 NUD  plan-2  H13   0.020
 NUD  plan-2  H15   0.020
 NUD  plan-2  H16   0.020
 NUD  plan-3  N20   0.020
 NUD  plan-3  C21   0.020
 NUD  plan-3  N22   0.020
 NUD  plan-3  C23   0.020
 NUD  plan-3  C24   0.020
 NUD  plan-3  C25   0.020
 NUD  plan-3  C26   0.020
 NUD  plan-3  H23   0.020
 NUD  plan-3  H24   0.020
 NUD  plan-3  H25   0.020
 NUD  plan-3  H26   0.020
 NUD  plan-4  S17   0.020
 NUD  plan-4  N20   0.020
 NUD  plan-4  C21   0.020
 NUD  plan-4  HN20  0.020
 NUD  plan-5  C2    0.020
 NUD  plan-5  N41   0.020
 NUD  plan-5  HN41  0.020
 NUD  plan-5  HN4A  0.020

