# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 08:32:14 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)N=Nc2ccc(cc2)[S](O)(=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
 L85  L85  '4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid'  ligand  28  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_L85
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
 L85  NA   N  N      0  -0.274  -1.1697   0.5995  -0.0351
 L85  NB   N  N      0  -0.256  -1.8970  -0.4039   0.0202
 L85  CG   C  CR6    0   0.197  -3.2725  -0.1597   0.0505
 L85  CH   C  CR6    0   0.223   0.2108   0.3347  -0.0498
 L85  CK   C  CR6    0  -0.217   2.9763   0.0403  -0.0759
 L85  OT   O  OS    -1  -0.754   5.0441  -0.2860   1.4405
 L85  CZ   C  CR6    0   0.367  -6.0495   0.0984   0.1264
 L85  OC1  O  OS     0  -0.748   5.0313  -1.4042  -0.7503
 L85  OC2  O  OS     0  -0.745   5.3286   1.0375  -0.6156
 L85  CD1  C  CR16   0  -0.264  -4.0898  -1.2871   0.0748
 L85  CD2  C  CR16   0  -0.256  -3.8651   1.1090   0.0662
 L85  CE1  C  CR16   0  -0.377  -5.4676  -1.1678   0.1107
 L85  CE2  C  CR16   0  -0.325  -5.2353   1.2376   0.1046
 L85  CI1  C  CR16   0  -0.276   1.0373   1.4506  -0.1358
 L85  CI2  C  CR16   0  -0.265   0.7804  -0.9401   0.0182
 L85  CJ1  C  CR16   0  -0.248   2.4167   1.3071  -0.1490
 L85  CJ2  C  CR16   0  -0.239   2.1537  -1.0822   0.0056
 L85  SO4  S  S      0   1.415   4.7537  -0.1690   0.0016
 L85  HOH  H  HOH1   0   0.480  -7.8429  -0.5542   0.1850
 L85  HD1  H  HCR6   0   0.271  -3.6319  -2.2681   0.0645
 L85  HD2  H  HCR6   0   0.272  -3.2442   1.9945   0.0511
 L85  HE1  H  HCR6   0   0.280  -6.0876  -2.0564   0.1282
 L85  HE2  H  HCR6   0   0.274  -5.6919   2.2192   0.1203
 L85  HI1  H  HCR6   0   0.267   0.5884   2.4341  -0.1927
 L85  HI2  H  HCR6   0   0.271   0.1469  -1.8142   0.0814
 L85  HJ1  H  HCR6   0   0.270   3.0465   2.1832  -0.2222
 L85  HJ2  H  HCR6   0   0.271   2.5853  -2.0736   0.0513
 L85  OH   O  OH1    0  -0.617  -7.3752   0.2889   0.1630

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
 L85  NA   NB   double    1.240  0.020  1.240
 L85  NA   CH   single    1.406  0.020  1.406
 L85  NB   CG   single    1.397  0.020  1.397
 L85  CG   CD1  aromatic  1.393  0.020  1.393
 L85  CG   CD2  aromatic  1.400  0.020  1.400
 L85  CH   CI1  aromatic  1.391  0.020  1.391
 L85  CH   CI2  aromatic  1.398  0.020  1.398
 L85  OH   CZ   single    1.340  0.020  1.340
 L85  OH   HOH  single    0.850  0.020  0.980
 L85  CK   CJ1  aromatic  1.387  0.020  1.387
 L85  CK   CJ2  aromatic  1.394  0.020  1.394
 L85  CK   SO4  single    1.791  0.020  1.791
 L85  OT   SO4  deloc     1.473  0.020  1.473
 L85  CZ   CE1  aromatic  1.394  0.020  1.394
 L85  CZ   CE2  aromatic  1.400  0.020  1.400
 L85  OC1  SO4  deloc     1.472  0.020  1.472
 L85  OC2  SO4  deloc     1.472  0.020  1.472
 L85  CD1  CE1  aromatic  1.383  0.020  1.383
 L85  CD1  HD1  single    0.930  0.020  1.080
 L85  CD2  CE2  aromatic  1.377  0.020  1.377
 L85  CD2  HD2  single    0.930  0.020  1.080
 L85  CE1  HE1  single    0.930  0.020  1.080
 L85  CE2  HE2  single    0.930  0.020  1.080
 L85  CI1  CJ1  aromatic  1.387  0.020  1.387
 L85  CI1  HI1  single    0.930  0.020  1.080
 L85  CI2  CJ2  aromatic  1.381  0.020  1.381
 L85  CI2  HI2  single    0.930  0.020  1.080
 L85  CJ1  HJ1  single    0.930  0.020  1.080
 L85  CJ2  HJ2  single    0.930  0.020  1.080

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
 L85  CH   NA   NB   115.08  3.000
 L85  CG   NB   NA   115.90  3.000
 L85  CD2  CG   CD1  119.00  3.000
 L85  CD2  CG   NB   125.11  3.000
 L85  CD1  CG   NB   115.89  3.000
 L85  CI2  CH   CI1  119.50  3.000
 L85  CI2  CH   NA   124.85  3.000
 L85  CI1  CH   NA   115.66  3.000
 L85  SO4  CK   CJ2  119.27  3.000
 L85  SO4  CK   CJ1  120.62  3.000
 L85  CJ2  CK   CJ1  120.03  3.000
 L85  CE2  CZ   CE1  119.75  3.000
 L85  CE2  CZ   OH   117.39  3.000
 L85  CE1  CZ   OH   122.86  3.000
 L85  HD1  CD1  CE1  119.98  3.000
 L85  HD1  CD1  CG   119.01  3.000
 L85  CE1  CD1  CG   121.01  3.000
 L85  HD2  CD2  CE2  119.68  3.000
 L85  HD2  CD2  CG   119.91  3.000
 L85  CE2  CD2  CG   120.40  3.000
 L85  HE1  CE1  CD1  119.97  3.000
 L85  HE1  CE1  CZ   120.39  3.000
 L85  CD1  CE1  CZ   119.64  3.000
 L85  HE2  CE2  CD2  120.32  3.000
 L85  HE2  CE2  CZ   119.48  3.000
 L85  CD2  CE2  CZ   120.20  3.000
 L85  HI1  CI1  CJ1  120.39  3.000
 L85  HI1  CI1  CH   119.05  3.000
 L85  CJ1  CI1  CH   120.56  3.000
 L85  HI2  CI2  CJ2  120.00  3.000
 L85  HI2  CI2  CH   120.08  3.000
 L85  CJ2  CI2  CH   119.91  3.000
 L85  HJ1  CJ1  CI1  119.73  3.000
 L85  HJ1  CJ1  CK   120.57  3.000
 L85  CI1  CJ1  CK   119.69  3.000
 L85  HJ2  CJ2  CI2  119.38  3.000
 L85  HJ2  CJ2  CK   120.31  3.000
 L85  CI2  CJ2  CK   120.31  3.000
 L85  OC2  SO4  OC1  113.57  3.000
 L85  OC2  SO4  OT   113.44  3.000
 L85  OC1  SO4  OT   113.27  3.000
 L85  OC2  SO4  CK   105.88  3.000
 L85  OC1  SO4  CK   105.25  3.000
 L85  OT   SO4  CK   104.31  3.000
 L85  HOH  OH   CZ   110.87  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
 L85  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 L85  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 L85  CONST_03  CK   CJ1  CI1  CH     0.00   0.0  0
 L85  CONST_04  CK   CJ2  CI2  CH     0.00   0.0  0
 L85  CONST_05  CE2  CD2  CG   CD1    0.00   0.0  0
 L85  CONST_06  CE2  CZ   CE1  CD1    0.00   0.0  0
 L85  CONST_07  CE1  CD1  CG   CD2    0.00   0.0  0
 L85  CONST_08  CE1  CZ   CE2  CD2    0.00   0.0  0
 L85  CONST_09  CJ2  CI2  CH   CI1    0.00   0.0  0
 L85  CONST_10  CJ2  CK   CJ1  CI1    0.00   0.0  0
 L85  CONST_11  CJ1  CI1  CH   CI2    0.00   0.0  0
 L85  CONST_12  CJ1  CK   CJ2  CI2    0.00   0.0  0
 L85  CONST_13  CJ1  CI1  CH   NA   180.00   0.0  0
 L85  CONST_14  CJ2  CI2  CH   NA   180.00   0.0  0
 L85  CONST_15  CE1  CD1  CG   NB   180.00   0.0  0
 L85  CONST_16  CE2  CD2  CG   NB   180.00   0.0  0
 L85  CONST_17  CD1  CE1  CZ   OH   180.00   0.0  0
 L85  CONST_18  CD2  CE2  CZ   OH   180.00   0.0  0
 L85  CONST_19  SO4  CK   CJ1  CI1  180.00   0.0  0
 L85  CONST_20  SO4  CK   CJ2  CI2  180.00   0.0  0
 L85  CONST_21  HE1  CE1  CD1  CG   180.00   0.0  0
 L85  CONST_22  HE2  CE2  CD2  CG   180.00   0.0  0
 L85  CONST_23  HJ1  CJ1  CI1  CH   180.00   0.0  0
 L85  CONST_24  HJ2  CJ2  CI2  CH   180.00   0.0  0
 L85  CONST_25  HI1  CI1  CJ1  CK   180.00   0.0  0
 L85  CONST_26  HI2  CI2  CJ2  CK   180.00   0.0  0
 L85  CONST_27  HD1  CD1  CE1  CZ   180.00   0.0  0
 L85  CONST_28  HD2  CD2  CE2  CZ   180.00   0.0  0
 L85  CONST_29  CD1  CG   NB   NA   180.00   0.0  0
 L85  CONST_30  CD2  CG   NB   NA     0.00   0.0  0
 L85  CONST_31  CI1  CH   NA   NB   180.00   0.0  0
 L85  CONST_32  CI2  CH   NA   NB     0.00   0.0  0
 L85  Var_01    CJ1  CK   SO4  OT    95.35  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
 L85  plan-1  NA   0.020
 L85  plan-1  NB   0.020
 L85  plan-1  CG   0.020
 L85  plan-1  CH   0.020
 L85  plan-1  CZ   0.020
 L85  plan-1  CD1  0.020
 L85  plan-1  CD2  0.020
 L85  plan-1  CE1  0.020
 L85  plan-1  CE2  0.020
 L85  plan-1  HD1  0.020
 L85  plan-1  HD2  0.020
 L85  plan-1  HE1  0.020
 L85  plan-1  HE2  0.020
 L85  plan-1  OH   0.020
 L85  plan-2  NA   0.020
 L85  plan-2  NB   0.020
 L85  plan-2  CH   0.020
 L85  plan-2  CK   0.020
 L85  plan-2  CI1  0.020
 L85  plan-2  CI2  0.020
 L85  plan-2  CJ1  0.020
 L85  plan-2  CJ2  0.020
 L85  plan-2  SO4  0.020
 L85  plan-2  HI1  0.020
 L85  plan-2  HI2  0.020
 L85  plan-2  HJ1  0.020
 L85  plan-2  HJ2  0.020

