# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 07:47:54 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 4-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(cc(C)c1O)N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3
#
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
 435  435  4-[(E)-(4-hydroxy-3,5-dimethylphenyl)diazenyl]-N-(pyridin-2-yl)benzenesulfonamide  ligand  45  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_435
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
 435  C1    C  CR6   0   0.017   5.7668  -1.2483   0.7353
 435  C2    C  CR16  0  -0.331   4.4109  -1.0379   0.9153
 435  C3    C  CR6   0   0.224   3.7190  -0.0722   0.1868
 435  C4    C  CR16  0  -0.329   4.4081   0.7074  -0.7456
 435  C5    C  CR6   0   0.016   5.7616   0.5299  -0.9534
 435  C6    C  CR6   0   0.299   6.4334  -0.4551  -0.2062
 435  O7    O  OH1   0  -0.604   7.7466  -0.6821  -0.3575
 435  C8    C  CH3   0  -0.777   6.5116   1.3630  -1.9522
 435  N9    N  N     0  -0.253   2.3564   0.0285   0.4623
 435  N10   N  N     0  -0.281   1.7230   0.8641  -0.2025
 435  C11   C  CR6   0   0.250   0.3526   0.9402   0.1014
 435  C12   C  CR16  0  -0.283  -0.3983   1.7691  -0.7292
 435  C13   C  CR16  0  -0.216  -1.7598   1.9138  -0.5323
 435  C14   C  CR6   0  -0.213  -2.3642   1.2218   0.5086
 435  C15   C  CR16  0  -0.192  -1.6284   0.4009   1.3557
 435  C16   C  CR16  0  -0.270  -0.2691   0.2627   1.1525
 435  S17   S  S     0   1.393  -4.1071   1.4054   0.7389
 435  O18   O  OS    0  -0.631  -4.4649   0.9082   2.0508
 435  O19   O  OS    0  -0.653  -4.4861   2.7557   0.3580
 435  N20   N  NC1   0  -0.849  -4.8056   0.4610  -0.4331
 435  C21   C  CR6   0   0.558  -4.6061  -0.9055  -0.5866
 435  N22   N  N     0  -0.449  -3.9330  -1.5301   0.3601
 435  C23   C  CR16  0  -0.053  -3.7335  -2.8388   0.2272
 435  C24   C  CR16  0  -0.347  -4.1977  -3.5759  -0.8451
 435  C25   C  CR16  0  -0.144  -4.9073  -2.9033  -1.8359
 435  C26   C  CR16  0  -0.378  -5.1191  -1.5449  -1.7179
 435  C27   C  CH3   0  -0.712   6.5116  -2.2878   1.5181
 435  H2    H  HCR6  0   0.260   3.8639  -1.6347   1.6354
 435  H4    H  HCR6  0   0.265   3.8770   1.4611  -1.3123
 435  HO7   H  HOH1  0   0.489   8.1296  -0.1154  -1.0368
 435  H8    H  HCH3  0   0.258   7.3278   1.9247  -1.4901
 435  H8A   H  HCH3  0   0.257   6.9420   0.7565  -2.7534
 435  H8B   H  HCH3  0   0.272   5.8498   2.0876  -2.4220
 435  H12   H  HCR6  0   0.278   0.0959   2.2972  -1.5338
 435  H13   H  HCR6  0   0.290  -2.3312   2.5586  -1.1864
 435  H15   H  HCR6  0   0.285  -2.1085  -0.1285   2.1653
 435  H16   H  HCR6  0   0.278   0.3106  -0.3713   1.8083
 435  HN20  H  HNC1  0   0.438  -5.1853   0.9789  -1.2153
 435  H23   H  HCR6  0   0.267  -3.1729  -3.3158   1.0226
 435  H24   H  HCR6  0   0.271  -4.0095  -4.6381  -0.9066
 435  H25   H  HCR6  0   0.279  -5.2917  -3.4346  -2.6964
 435  H26   H  HCR6  0   0.284  -5.6614  -0.9920  -2.4733
 435  H27   H  HCH3  0   0.246   7.0060  -3.0093   0.8660
 435  H27A  H  HCH3  0   0.247   7.2851  -1.8420   2.1459
 435  H27B  H  HCH3  0   0.247   5.8330  -2.8378   2.1677

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
 435  C1   C2    aromatic  1.384  0.020  1.384
 435  C1   C6    aromatic  1.400  0.020  1.400
 435  C1   C27   single    1.499  0.020  1.499
 435  C2   C3    aromatic  1.394  0.020  1.394
 435  C3   C4    aromatic  1.397  0.020  1.397
 435  C3   N9    single    1.394  0.020  1.394
 435  C4   C5    aromatic  1.381  0.020  1.381
 435  C5   C6    aromatic  1.407  0.020  1.407
 435  C5   C8    single    1.501  0.020  1.501
 435  C6   O7    single    1.341  0.020  1.341
 435  N9   N10   double    1.241  0.020  1.241
 435  N10  C11   single    1.406  0.020  1.406
 435  C11  C12   aromatic  1.393  0.020  1.393
 435  C11  C16   aromatic  1.397  0.020  1.397
 435  C12  C13   aromatic  1.383  0.020  1.383
 435  C13  C14   aromatic  1.388  0.020  1.388
 435  C14  C15   aromatic  1.390  0.020  1.390
 435  C14  S17   single    1.768  0.020  1.768
 435  C15  C16   aromatic  1.381  0.020  1.381
 435  S17  O18   double    1.448  0.020  1.448
 435  S17  O19   double    1.453  0.020  1.453
 435  S17  N20   single    1.659  0.020  1.659
 435  N20  C21   single    1.390  0.020  1.390
 435  C21  N22   aromatic  1.319  0.020  1.319
 435  C21  C26   aromatic  1.397  0.020  1.397
 435  N22  C23   aromatic  1.330  0.020  1.330
 435  C23  C24   aromatic  1.382  0.020  1.382
 435  C24  C25   aromatic  1.392  0.020  1.392
 435  C25  C26   aromatic  1.380  0.020  1.380
 435  C2   H2    single    0.930  0.020  1.080
 435  C4   H4    single    0.930  0.020  1.080
 435  O7   HO7   single    0.850  0.020  0.980
 435  C8   H8    single    0.970  0.020  1.090
 435  C8   H8A   single    0.970  0.020  1.090
 435  C8   H8B   single    0.970  0.020  1.090
 435  C12  H12   single    0.930  0.020  1.080
 435  C13  H13   single    0.930  0.020  1.080
 435  C15  H15   single    0.930  0.020  1.080
 435  C16  H16   single    0.930  0.020  1.080
 435  N20  HN20  single    0.860  0.020  1.020
 435  C23  H23   single    0.930  0.020  1.080
 435  C24  H24   single    0.930  0.020  1.080
 435  C25  H25   single    0.930  0.020  1.080
 435  C26  H26   single    0.930  0.020  1.080
 435  C27  H27   single    0.970  0.020  1.090
 435  C27  H27A  single    0.970  0.020  1.090
 435  C27  H27B  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
 435  C27   C1   C6    120.49  3.000
 435  C27   C1   C2    121.62  3.000
 435  C6    C1   C2    117.90  3.000
 435  H2    C2   C3    118.59  3.000
 435  H2    C2   C1    119.82  3.000
 435  C3    C2   C1    121.59  3.000
 435  N9    C3   C4    125.01  3.000
 435  N9    C3   C2    115.61  3.000
 435  C4    C3   C2    119.38  3.000
 435  H4    C4   C5    119.45  3.000
 435  H4    C4   C3    119.74  3.000
 435  C5    C4   C3    120.81  3.000
 435  C8    C5   C6    120.21  3.000
 435  C8    C5   C4    121.23  3.000
 435  C6    C5   C4    118.56  3.000
 435  O7    C6   C5    121.74  3.000
 435  O7    C6   C1    116.50  3.000
 435  C5    C6   C1    121.76  3.000
 435  HO7   O7   C6    111.66  3.000
 435  H8B   C8   H8A   107.01  3.000
 435  H8B   C8   H8    107.12  3.000
 435  H8A   C8   H8    107.52  3.000
 435  H8B   C8   C5    110.66  3.000
 435  H8A   C8   C5    112.11  3.000
 435  H8    C8   C5    112.14  3.000
 435  N10   N9   C3    116.21  3.000
 435  C11   N10  N9    114.71  3.000
 435  C16   C11  C12   119.83  3.000
 435  C16   C11  N10   124.78  3.000
 435  C12   C11  N10   115.39  3.000
 435  H12   C12  C13   120.30  3.000
 435  H12   C12  C11   119.18  3.000
 435  C13   C12  C11   120.53  3.000
 435  H13   C13  C14   121.36  3.000
 435  H13   C13  C12   119.75  3.000
 435  C14   C13  C12   118.88  3.000
 435  S17   C14  C15   120.25  3.000
 435  S17   C14  C13   118.37  3.000
 435  C15   C14  C13   121.38  3.000
 435  H15   C15  C16   119.91  3.000
 435  H15   C15  C14   120.73  3.000
 435  C16   C15  C14   119.36  3.000
 435  H16   C16  C15   119.82  3.000
 435  H16   C16  C11   120.16  3.000
 435  C15   C16  C11   120.02  3.000
 435  N20   S17  O19   103.53  3.000
 435  N20   S17  O18   109.91  3.000
 435  O19   S17  O18   119.48  3.000
 435  N20   S17  C14   105.30  3.000
 435  O19   S17  C14   108.63  3.000
 435  O18   S17  C14   109.03  3.000
 435  HN20  N20  C21   118.15  3.000
 435  HN20  N20  S17   114.37  3.000
 435  C21   N20  S17   125.26  3.000
 435  C26   C21  N22   123.50  3.000
 435  C26   C21  N20   119.13  3.000
 435  N22   C21  N20   117.37  3.000
 435  C23   N22  C21   118.08  3.000
 435  H23   C23  C24   120.57  3.000
 435  H23   C23  N22   115.93  3.000
 435  C24   C23  N22   123.50  3.000
 435  H24   C24  C25   121.55  3.000
 435  H24   C24  C23   120.67  3.000
 435  C25   C24  C23   117.77  3.000
 435  H25   C25  C26   119.80  3.000
 435  H25   C25  C24   120.66  3.000
 435  C26   C25  C24   119.54  3.000
 435  H26   C26  C25   121.36  3.000
 435  H26   C26  C21   121.03  3.000
 435  C25   C26  C21   117.61  3.000
 435  H27B  C27  H27A  107.76  3.000
 435  H27B  C27  H27   107.76  3.000
 435  H27A  C27  H27   107.03  3.000
 435  H27B  C27  C1    110.61  3.000
 435  H27A  C27  C1    111.66  3.000
 435  H27   C27  C1    111.81  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
 435  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 435  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 435  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 435  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 435  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 435  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 435  CONST_07  C14   C13  C12  C11     0.00   0.0  0
 435  CONST_08  C14   C15  C16  C11     0.00   0.0  0
 435  CONST_09  C15   C16  C11  C12     0.00   0.0  0
 435  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 435  CONST_11  C16   C11  C12  C13     0.00   0.0  0
 435  CONST_12  C16   C15  C14  C13     0.00   0.0  0
 435  CONST_13  C24   C23  N22  C21     0.00   0.0  0
 435  CONST_14  C24   C25  C26  C21     0.00   0.0  0
 435  CONST_15  C25   C26  C21  N22     0.00   0.0  0
 435  CONST_16  C25   C24  C23  N22     0.00   0.0  0
 435  CONST_17  C26   C21  N22  C23     0.00   0.0  0
 435  CONST_18  C26   C25  C24  C23     0.00   0.0  0
 435  CONST_19  N9    C3   C2   C1    180.00   0.0  0
 435  CONST_20  C8    C5   C6   C1    180.00   0.0  0
 435  CONST_21  O7    C6   C1   C2    180.00   0.0  0
 435  CONST_22  C27   C1   C2   C3    180.00   0.0  0
 435  CONST_23  C8    C5   C4   C3    180.00   0.0  0
 435  CONST_24  O7    C6   C5   C4    180.00   0.0  0
 435  CONST_25  N9    C3   C4   C5    180.00   0.0  0
 435  CONST_26  C27   C1   C6   C5    180.00   0.0  0
 435  CONST_27  C13   C12  C11  N10   180.00   0.0  0
 435  CONST_28  C15   C16  C11  N10   180.00   0.0  0
 435  CONST_29  S17   C14  C13  C12   180.00   0.0  0
 435  CONST_30  S17   C14  C15  C16   180.00   0.0  0
 435  CONST_31  C23   N22  C21  N20   180.00   0.0  0
 435  CONST_32  C25   C26  C21  N20   180.00   0.0  0
 435  CONST_33  H4    C4   C3   C2    180.00   0.0  0
 435  CONST_34  H2    C2   C3   C4    180.00   0.0  0
 435  CONST_35  H13   C13  C12  C11   180.00   0.0  0
 435  CONST_36  H15   C15  C16  C11   180.00   0.0  0
 435  CONST_37  H16   C16  C11  C12   180.00   0.0  0
 435  CONST_38  H12   C12  C13  C14   180.00   0.0  0
 435  CONST_39  H23   C23  N22  C21   180.00   0.0  0
 435  CONST_40  H25   C25  C26  C21   180.00   0.0  0
 435  CONST_41  H26   C26  C21  N22   180.00   0.0  0
 435  CONST_42  H24   C24  C23  N22   180.00   0.0  0
 435  CONST_43  N10   N9   C3   C2    180.00   0.0  0
 435  CONST_44  N10   N9   C3   C4      0.00   0.0  0
 435  CONST_45  C12   C11  N10  N9    180.00   0.0  0
 435  CONST_46  C16   C11  N10  N9      0.00   0.0  0
 435  CONST_47  N22   C21  N20  S17     0.00   0.0  0
 435  CONST_48  C26   C21  N20  S17   180.00   0.0  0
 435  CONST_49  HN20  N20  C21  N22   180.00   0.0  0
 435  Var_01    O18   S17  C14  C13  -164.90  30.0  2
 435  Var_02    C21   N20  S17  C14    58.59  30.0  3
 435  Var_03    H27   C27  C1   C2    122.73  30.0  2
 435  Var_04    H8    C8   C5   C4    120.89  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
 435  plan-1  C1    0.020
 435  plan-1  C2    0.020
 435  plan-1  C3    0.020
 435  plan-1  C4    0.020
 435  plan-1  C5    0.020
 435  plan-1  C6    0.020
 435  plan-1  O7    0.020
 435  plan-1  C8    0.020
 435  plan-1  N9    0.020
 435  plan-1  N10   0.020
 435  plan-1  C11   0.020
 435  plan-1  C27   0.020
 435  plan-1  H2    0.020
 435  plan-1  H4    0.020
 435  plan-2  N9    0.020
 435  plan-2  N10   0.020
 435  plan-2  C11   0.020
 435  plan-2  C12   0.020
 435  plan-2  C13   0.020
 435  plan-2  C14   0.020
 435  plan-2  C15   0.020
 435  plan-2  C16   0.020
 435  plan-2  S17   0.020
 435  plan-2  H12   0.020
 435  plan-2  H13   0.020
 435  plan-2  H15   0.020
 435  plan-2  H16   0.020
 435  plan-3  N20   0.020
 435  plan-3  C21   0.020
 435  plan-3  N22   0.020
 435  plan-3  C23   0.020
 435  plan-3  C24   0.020
 435  plan-3  C25   0.020
 435  plan-3  C26   0.020
 435  plan-3  H23   0.020
 435  plan-3  H24   0.020
 435  plan-3  H25   0.020
 435  plan-3  H26   0.020
 435  plan-4  S17   0.020
 435  plan-4  N20   0.020
 435  plan-4  C21   0.020
 435  plan-4  HN20  0.020

