# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:25:54 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-[(E)-(4-hydroxyphenyl)diazenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)N=Nc2ccccc2C(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
 HAB  HAB  '2-[(E)-(4-hydroxyphenyl)diazenyl]benzoic acid'  ligand  28  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HAB
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
 HAB  C1    C  CR6   0   0.249   0.6215  -0.0341  -1.6948
 HAB  C2    C  CR6   0  -0.097  -0.3079   0.0894  -2.7364
 HAB  C3    C  CR16  0  -0.254   0.1329   0.0626  -4.0571
 HAB  C4    C  CR16  0  -0.248   1.4818  -0.0685  -4.3465
 HAB  C5    C  CR16  0  -0.242   2.4009  -0.1946  -3.3123
 HAB  C6    C  CR16  0  -0.276   1.9742  -0.1843  -1.9959
 HAB  C1'   C  CR6   0   0.190   0.4665   0.1253   1.8116
 HAB  C2'   C  CR16  0  -0.264   1.3999   0.3780   2.8133
 HAB  C3'   C  CR16  0  -0.377   1.0462   0.3087   4.1488
 HAB  C4'   C  CR6   0   0.368  -0.2662  -0.0042   4.4985
 HAB  C5'   C  CR16  0  -0.326  -1.2140  -0.2477   3.4965
 HAB  C6'   C  CR16  0  -0.250  -0.8507  -0.1859   2.1700
 HAB  C     C  C     0   0.507  -1.7468   0.3256  -2.4434
 HAB  N1    N  N     0  -0.259   0.1261  -0.1067  -0.3822
 HAB  N1'   N  N     0  -0.256   0.9332   0.2259   0.4970
 HAB  O     O  O     0  -0.422  -2.1566   1.0056  -1.5372
 HAB  OXT   O  OH1   0  -0.589  -2.5366  -0.2811  -3.3207
 HAB  O4'   O  OH1   0  -0.617  -0.6802  -0.0812   5.7699
 HAB  H3    H  HCR6  0   0.276  -0.5749   0.1662  -4.8680
 HAB  H4    H  HCR6  0   0.271   1.8123  -0.0805  -5.3763
 HAB  H5    H  HCR6  0   0.273   3.4538  -0.3120  -3.5321
 HAB  H6    H  HCR6  0   0.273   2.6853  -0.3132  -1.1913
 HAB  H2'   H  HCR6  0   0.272   2.4158   0.6270   2.5347
 HAB  H3'   H  HCR6  0   0.281   1.7871   0.5013   4.9159
 HAB  H5'   H  HCR6  0   0.275  -2.2341  -0.4809   3.7741
 HAB  H6'   H  HCR6  0   0.274  -1.5898  -0.3671   1.4014
 HAB  HXT   H  HOH1  0   0.487  -3.4622  -0.0540  -3.1441
 HAB  HO4'  H  HOH1  0   0.481   0.0437   0.1067   6.3787

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
 HAB  C1   C2    aromatic  1.401  0.020  1.401
 HAB  C1   C6    aromatic  1.394  0.020  1.394
 HAB  C1   N1    single    1.405  0.020  1.405
 HAB  C2   C3    aromatic  1.393  0.020  1.393
 HAB  C2   C     single    1.487  0.020  1.487
 HAB  C3   C4    aromatic  1.386  0.020  1.386
 HAB  C3   H3    single    0.930  0.020  1.080
 HAB  C4   C5    aromatic  1.389  0.020  1.389
 HAB  C4   H4    single    0.930  0.020  1.080
 HAB  C5   C6    aromatic  1.384  0.020  1.384
 HAB  C5   H5    single    0.930  0.020  1.080
 HAB  C6   H6    single    0.930  0.020  1.080
 HAB  C1'  C2'   aromatic  1.392  0.020  1.392
 HAB  C1'  C6'   aromatic  1.400  0.020  1.400
 HAB  C1'  N1'   single    1.399  0.020  1.399
 HAB  C2'  C3'   aromatic  1.383  0.020  1.383
 HAB  C2'  H2'   single    0.930  0.020  1.080
 HAB  C3'  C4'   aromatic  1.394  0.020  1.394
 HAB  C3'  H3'   single    0.930  0.020  1.080
 HAB  C4'  C5'   aromatic  1.401  0.020  1.401
 HAB  C4'  O4'   single    1.339  0.020  1.339
 HAB  C5'  C6'   aromatic  1.377  0.020  1.377
 HAB  C5'  H5'   single    0.930  0.020  1.080
 HAB  C6'  H6'   single    0.930  0.020  1.080
 HAB  C    O     double    1.205  0.020  1.205
 HAB  C    OXT   single    1.327  0.020  1.327
 HAB  N1   N1'   double    1.239  0.020  1.239
 HAB  OXT  HXT   single    0.850  0.020  0.980
 HAB  O4'  HO4'  single    0.850  0.020  0.980

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
 HAB  N1    C1   C6   122.58  3.000
 HAB  N1    C1   C2   117.72  3.000
 HAB  C6    C1   C2   119.51  3.000
 HAB  C     C2   C3   119.75  3.000
 HAB  C     C2   C1   120.61  3.000
 HAB  C3    C2   C1   119.56  3.000
 HAB  H3    C3   C4   119.31  3.000
 HAB  H3    C3   C2   120.14  3.000
 HAB  C4    C3   C2   120.53  3.000
 HAB  H4    C4   C5   120.37  3.000
 HAB  H4    C4   C3   119.82  3.000
 HAB  C5    C4   C3   119.81  3.000
 HAB  H5    C5   C6   119.61  3.000
 HAB  H5    C5   C4   120.16  3.000
 HAB  C6    C5   C4   120.23  3.000
 HAB  H6    C6   C5   120.27  3.000
 HAB  H6    C6   C1   119.36  3.000
 HAB  C5    C6   C1   120.36  3.000
 HAB  N1'   C1'  C6'  124.78  3.000
 HAB  N1'   C1'  C2'  116.07  3.000
 HAB  C6'   C1'  C2'  119.14  3.000
 HAB  H2'   C2'  C3'  120.00  3.000
 HAB  H2'   C2'  C1'  119.07  3.000
 HAB  C3'   C2'  C1'  120.94  3.000
 HAB  H3'   C3'  C4'  120.40  3.000
 HAB  H3'   C3'  C2'  119.98  3.000
 HAB  C4'   C3'  C2'  119.62  3.000
 HAB  O4'   C4'  C5'  117.39  3.000
 HAB  O4'   C4'  C3'  122.83  3.000
 HAB  C5'   C4'  C3'  119.78  3.000
 HAB  H5'   C5'  C6'  120.35  3.000
 HAB  H5'   C5'  C4'  119.45  3.000
 HAB  C6'   C5'  C4'  120.20  3.000
 HAB  H6'   C6'  C5'  119.79  3.000
 HAB  H6'   C6'  C1'  119.88  3.000
 HAB  C5'   C6'  C1'  120.32  3.000
 HAB  OXT   C    O    123.56  3.000
 HAB  OXT   C    C2   111.89  3.000
 HAB  O     C    C2   124.54  3.000
 HAB  N1'   N1   C1   114.80  3.000
 HAB  N1    N1'  C1'  115.49  3.000
 HAB  HXT   OXT  C    109.92  3.000
 HAB  HO4'  O4'  C4'  110.86  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
 HAB  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 HAB  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 HAB  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 HAB  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 HAB  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 HAB  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 HAB  CONST_07  C4'  C3'  C2'  C1'    0.00   0.0  0
 HAB  CONST_08  C4'  C5'  C6'  C1'    0.00   0.0  0
 HAB  CONST_09  C5'  C6'  C1'  C2'    0.00   0.0  0
 HAB  CONST_10  C5'  C4'  C3'  C2'    0.00   0.0  0
 HAB  CONST_11  C6'  C1'  C2'  C3'    0.00   0.0  0
 HAB  CONST_12  C6'  C5'  C4'  C3'    0.00   0.0  0
 HAB  CONST_13  N1   C1   C2   C3   180.00   0.0  0
 HAB  CONST_14  C    C2   C3   C4   180.00   0.0  0
 HAB  CONST_15  N1   C1   C6   C5   180.00   0.0  0
 HAB  CONST_16  C    C2   C1   C6   180.00   0.0  0
 HAB  CONST_17  O4'  C4'  C3'  C2'  180.00   0.0  0
 HAB  CONST_18  N1'  C1'  C2'  C3'  180.00   0.0  0
 HAB  CONST_19  N1'  C1'  C6'  C5'  180.00   0.0  0
 HAB  CONST_20  O4'  C4'  C5'  C6'  180.00   0.0  0
 HAB  CONST_21  H3   C3   C2   C1   180.00   0.0  0
 HAB  CONST_22  H5   C5   C6   C1   180.00   0.0  0
 HAB  CONST_23  H6   C6   C1   C2   180.00   0.0  0
 HAB  CONST_24  H4   C4   C3   C2   180.00   0.0  0
 HAB  CONST_25  H3'  C3'  C2'  C1'  180.00   0.0  0
 HAB  CONST_26  H5'  C5'  C6'  C1'  180.00   0.0  0
 HAB  CONST_27  H6'  C6'  C1'  C2'  180.00   0.0  0
 HAB  CONST_28  H2'  C2'  C3'  C4'  180.00   0.0  0
 HAB  CONST_31  N1   N1'  C1'  C2'  180.00   0.0  0
 HAB  CONST_32  N1   N1'  C1'  C6'    0.00   0.0  0
 HAB  CONST_33  HXT  OXT  C    C2   180.00   0.0  0
 HAB  Var_01    O    C    C2   C1    36.17  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
 HAB  plan-1  C1   0.020
 HAB  plan-1  C2   0.020
 HAB  plan-1  C3   0.020
 HAB  plan-1  C4   0.020
 HAB  plan-1  C5   0.020
 HAB  plan-1  C6   0.020
 HAB  plan-1  C1'  0.020
 HAB  plan-1  C    0.020
 HAB  plan-1  N1   0.020
 HAB  plan-1  N1'  0.020
 HAB  plan-1  H3   0.020
 HAB  plan-1  H4   0.020
 HAB  plan-1  H5   0.020
 HAB  plan-1  H6   0.020
 HAB  plan-2  C1'  0.020
 HAB  plan-2  C2'  0.020
 HAB  plan-2  C3'  0.020
 HAB  plan-2  C4'  0.020
 HAB  plan-2  C5'  0.020
 HAB  plan-2  C6'  0.020
 HAB  plan-2  N1   0.020
 HAB  plan-2  N1'  0.020
 HAB  plan-2  O4'  0.020
 HAB  plan-2  H2'  0.020
 HAB  plan-2  H3'  0.020
 HAB  plan-2  H5'  0.020
 HAB  plan-2  H6'  0.020
 HAB  plan-3  C2   0.020
 HAB  plan-3  C    0.020
 HAB  plan-3  O    0.020
 HAB  plan-3  OXT  0.020
 HAB  plan-3  HXT  0.020

