# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 12:07:21 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1O)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
 MOB  MOB  '2-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]benzoic acid'  ligand  36  22  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MOB
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
 MOB  C1    C  CR6   0   0.252   0.8405   0.1116  -2.5429
 MOB  C2    C  CR6   0  -0.098   0.0017  -0.1425  -3.6366
 MOB  C3    C  CR16  0  -0.254   0.5138  -0.0518  -4.9287
 MOB  C4    C  CR16  0  -0.248   1.8446   0.2728  -5.1378
 MOB  C5    C  CR16  0  -0.241   2.6726   0.5288  -4.0520
 MOB  C6    C  CR16  0  -0.276   2.1735   0.4553  -2.7636
 MOB  C1'   C  CR6   0   0.235   0.5130  -0.0537   0.9513
 MOB  C2'   C  CR16  0  -0.442   1.4356  -0.1771   1.9857
 MOB  C3'   C  CR6   0   0.327   1.0092  -0.1298   3.3061
 MOB  C4'   C  CR6   0   0.204  -0.3512   0.0268   3.5840
 MOB  C5'   C  CR6   0   0.338  -1.2722   0.1357   2.5297
 MOB  C6'   C  CR16  0  -0.430  -0.8490   0.0982   1.2150
 MOB  C     C  C     0   0.508  -1.4046  -0.5775  -3.4264
 MOB  CHX   C  CH3   0  -0.439   3.2004  -0.3668   4.1656
 MOB  CHZ   C  CH3   0  -0.433  -3.5672   0.3400   1.9517
 MOB  N1    N  N     0  -0.258   0.2657   0.1176  -1.2614
 MOB  N1'   N  N     0  -0.263   1.0591  -0.1049  -0.3365
 MOB  O     O  O     0  -0.421  -1.7722  -1.2927  -2.5292
 MOB  OXT   O  OH1   0  -0.589  -2.2146  -0.1038  -4.3653
 MOB  O3'   O  O2    0  -0.466   1.8101  -0.2278   4.3819
 MOB  O4'   O  OH1   0  -0.610  -0.7366   0.0611   4.8681
 MOB  O5'   O  O2    0  -0.490  -2.5507   0.2732   2.9339
 MOB  H3    H  HCR6  0   0.275  -0.1207  -0.2557  -5.7805
 MOB  H4    H  HCR6  0   0.271   2.2311   0.3346  -6.1460
 MOB  H5    H  HCR6  0   0.273   3.7086   0.7971  -4.2113
 MOB  H6    H  HCR6  0   0.273   2.8069   0.6856  -1.9176
 MOB  H2'   H  HCR6  0   0.289   2.4787  -0.3037   1.7295
 MOB  H6'   H  HCR6  0   0.291  -1.5433   0.1731   0.3902
 MOB  H31   H  HCH3  0   0.263   3.6631  -0.3995   5.1487
 MOB  H32   H  HCH3  0   0.230   3.4414  -1.2908   3.6329
 MOB  H33   H  HCH3  0   0.230   3.6123   0.4788   3.6087
 MOB  H51   H  HCH3  0   0.267  -4.5075   0.4410   2.4869
 MOB  H52   H  HCH3  0   0.234  -3.4384   1.2031   1.2944
 MOB  H53   H  HCH3  0   0.233  -3.6007  -0.5686   1.3458
 MOB  HXT   H  HOH1  0   0.487  -3.1095  -0.4528  -4.2366
 MOB  HO4'  H  HOH1  0   0.477  -1.6963   0.1549   4.9219

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
 MOB  C1   C2    aromatic  1.402  0.020  1.402
 MOB  C1   C6    aromatic  1.394  0.020  1.394
 MOB  C1   N1    single    1.404  0.020  1.404
 MOB  C2   C3    aromatic  1.393  0.020  1.393
 MOB  C2   C     single    1.487  0.020  1.487
 MOB  C3   C4    aromatic  1.386  0.020  1.386
 MOB  C3   H3    single    0.930  0.020  1.080
 MOB  C4   C5    aromatic  1.389  0.020  1.389
 MOB  C4   H4    single    0.930  0.020  1.080
 MOB  C5   C6    aromatic  1.384  0.020  1.384
 MOB  C5   H5    single    0.930  0.020  1.080
 MOB  C6   H6    single    0.930  0.020  1.080
 MOB  C1'  C2'   aromatic  1.392  0.020  1.392
 MOB  C1'  C6'   aromatic  1.396  0.020  1.396
 MOB  C1'  N1'   single    1.400  0.020  1.400
 MOB  C2'  C3'   aromatic  1.388  0.020  1.388
 MOB  C2'  H2'   single    0.930  0.020  1.080
 MOB  C3'  C4'   aromatic  1.397  0.020  1.397
 MOB  C3'  O3'   single    1.345  0.020  1.345
 MOB  C4'  C5'   aromatic  1.404  0.020  1.404
 MOB  C4'  O4'   single    1.341  0.020  1.341
 MOB  C5'  C6'   aromatic  1.382  0.020  1.382
 MOB  C5'  O5'   single    1.348  0.020  1.348
 MOB  C6'  H6'   single    0.930  0.020  1.080
 MOB  C    O     double    1.205  0.020  1.205
 MOB  C    OXT   single    1.327  0.020  1.327
 MOB  CHX  O3'   single    1.414  0.020  1.414
 MOB  CHX  H31   single    0.970  0.020  1.090
 MOB  CHX  H32   single    0.970  0.020  1.090
 MOB  CHX  H33   single    0.970  0.020  1.090
 MOB  CHZ  O5'   single    1.415  0.020  1.415
 MOB  CHZ  H51   single    0.970  0.020  1.090
 MOB  CHZ  H52   single    0.970  0.020  1.090
 MOB  CHZ  H53   single    0.970  0.020  1.090
 MOB  N1   N1'   double    1.239  0.020  1.239
 MOB  OXT  HXT   single    0.850  0.020  0.980
 MOB  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
 MOB  N1    C1   C6   122.33  3.000
 MOB  N1    C1   C2   117.89  3.000
 MOB  C6    C1   C2   119.56  3.000
 MOB  C     C2   C3   119.86  3.000
 MOB  C     C2   C1   120.58  3.000
 MOB  C3    C2   C1   119.48  3.000
 MOB  H3    C3   C4   119.26  3.000
 MOB  H3    C3   C2   120.18  3.000
 MOB  C4    C3   C2   120.55  3.000
 MOB  H4    C4   C5   120.34  3.000
 MOB  H4    C4   C3   119.82  3.000
 MOB  C5    C4   C3   119.84  3.000
 MOB  H5    C5   C6   119.71  3.000
 MOB  H5    C5   C4   120.09  3.000
 MOB  C6    C5   C4   120.20  3.000
 MOB  H6    C6   C5   120.38  3.000
 MOB  H6    C6   C1   119.25  3.000
 MOB  C5    C6   C1   120.36  3.000
 MOB  N1'   C1'  C6'  123.96  3.000
 MOB  N1'   C1'  C2'  114.96  3.000
 MOB  C6'   C1'  C2'  121.08  3.000
 MOB  H2'   C2'  C3'  121.70  3.000
 MOB  H2'   C2'  C1'  118.28  3.000
 MOB  C3'   C2'  C1'  120.02  3.000
 MOB  O3'   C3'  C4'  115.40  3.000
 MOB  O3'   C3'  C2'  125.13  3.000
 MOB  C4'   C3'  C2'  119.47  3.000
 MOB  O4'   C4'  C5'  121.90  3.000
 MOB  O4'   C4'  C3'  118.23  3.000
 MOB  C5'   C4'  C3'  119.86  3.000
 MOB  O5'   C5'  C6'  125.36  3.000
 MOB  O5'   C5'  C4'  113.88  3.000
 MOB  C6'   C5'  C4'  120.76  3.000
 MOB  H6'   C6'  C5'  121.84  3.000
 MOB  H6'   C6'  C1'  119.36  3.000
 MOB  C5'   C6'  C1'  118.80  3.000
 MOB  OXT   C    O    123.53  3.000
 MOB  OXT   C    C2   111.88  3.000
 MOB  O     C    C2   124.57  3.000
 MOB  H33   CHX  H32  108.82  3.000
 MOB  H33   CHX  H31  108.88  3.000
 MOB  H32   CHX  H31  108.75  3.000
 MOB  H33   CHX  O3'  111.86  3.000
 MOB  H32   CHX  O3'  111.99  3.000
 MOB  H31   CHX  O3'  106.45  3.000
 MOB  H53   CHZ  H52  109.08  3.000
 MOB  H53   CHZ  H51  108.90  3.000
 MOB  H52   CHZ  H51  108.96  3.000
 MOB  H53   CHZ  O5'  111.57  3.000
 MOB  H52   CHZ  O5'  111.73  3.000
 MOB  H51   CHZ  O5'  106.51  3.000
 MOB  N1'   N1   C1   114.73  3.000
 MOB  N1    N1'  C1'  115.50  3.000
 MOB  HXT   OXT  C    109.93  3.000
 MOB  CHX   O3'  C3'  118.06  3.000
 MOB  HO4'  O4'  C4'  109.96  3.000
 MOB  CHZ   O5'  C5'  118.56  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
 MOB  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 MOB  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 MOB  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 MOB  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 MOB  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 MOB  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 MOB  CONST_07  C4'  C3'  C2'  C1'    0.00   0.0  0
 MOB  CONST_08  C4'  C5'  C6'  C1'    0.00   0.0  0
 MOB  CONST_09  C5'  C6'  C1'  C2'    0.00   0.0  0
 MOB  CONST_10  C5'  C4'  C3'  C2'    0.00   0.0  0
 MOB  CONST_11  C6'  C1'  C2'  C3'    0.00   0.0  0
 MOB  CONST_12  C6'  C5'  C4'  C3'    0.00   0.0  0
 MOB  CONST_13  N1   C1   C2   C3   180.00   0.0  0
 MOB  CONST_14  C    C2   C3   C4   180.00   0.0  0
 MOB  CONST_15  N1   C1   C6   C5   180.00   0.0  0
 MOB  CONST_16  C    C2   C1   C6   180.00   0.0  0
 MOB  CONST_17  O3'  C3'  C2'  C1'  180.00   0.0  0
 MOB  CONST_18  O5'  C5'  C6'  C1'  180.00   0.0  0
 MOB  CONST_19  O4'  C4'  C3'  C2'  180.00   0.0  0
 MOB  CONST_20  N1'  C1'  C2'  C3'  180.00   0.0  0
 MOB  CONST_21  O5'  C5'  C4'  C3'  180.00   0.0  0
 MOB  CONST_22  O3'  C3'  C4'  C5'  180.00   0.0  0
 MOB  CONST_23  N1'  C1'  C6'  C5'  180.00   0.0  0
 MOB  CONST_24  O4'  C4'  C5'  C6'  180.00   0.0  0
 MOB  CONST_25  H3   C3   C2   C1   180.00   0.0  0
 MOB  CONST_26  H5   C5   C6   C1   180.00   0.0  0
 MOB  CONST_27  H6   C6   C1   C2   180.00   0.0  0
 MOB  CONST_28  H4   C4   C3   C2   180.00   0.0  0
 MOB  CONST_29  H6'  C6'  C1'  C2'  180.00   0.0  0
 MOB  CONST_30  H2'  C2'  C3'  C4'  180.00   0.0  0
 MOB  CONST_33  N1   N1'  C1'  C2'  180.00   0.0  0
 MOB  CONST_34  N1   N1'  C1'  C6'    0.00   0.0  0
 MOB  CONST_35  HXT  OXT  C    C2   180.00   0.0  0
 MOB  Var_01    O    C    C2   C1   -35.16  30.0  2
 MOB  Var_02    H31  CHX  O3'  C3'  178.40  30.0  3
 MOB  Var_03    H51  CHZ  O5'  C5'  179.57  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
 MOB  plan-1  C1   0.020
 MOB  plan-1  C2   0.020
 MOB  plan-1  C3   0.020
 MOB  plan-1  C4   0.020
 MOB  plan-1  C5   0.020
 MOB  plan-1  C6   0.020
 MOB  plan-1  C1'  0.020
 MOB  plan-1  C    0.020
 MOB  plan-1  N1   0.020
 MOB  plan-1  N1'  0.020
 MOB  plan-1  H3   0.020
 MOB  plan-1  H4   0.020
 MOB  plan-1  H5   0.020
 MOB  plan-1  H6   0.020
 MOB  plan-2  C1'  0.020
 MOB  plan-2  C2'  0.020
 MOB  plan-2  C3'  0.020
 MOB  plan-2  C4'  0.020
 MOB  plan-2  C5'  0.020
 MOB  plan-2  C6'  0.020
 MOB  plan-2  N1   0.020
 MOB  plan-2  N1'  0.020
 MOB  plan-2  O3'  0.020
 MOB  plan-2  O4'  0.020
 MOB  plan-2  O5'  0.020
 MOB  plan-2  H2'  0.020
 MOB  plan-2  H6'  0.020
 MOB  plan-3  C2   0.020
 MOB  plan-3  C    0.020
 MOB  plan-3  O    0.020
 MOB  plan-3  OXT  0.020
 MOB  plan-3  HXT  0.020

