# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:50:10 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 3-iodanyl-5-[(~{E})-(4-nitrophenyl)diazenyl]-2-oxidanyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(cc(I)c1O)N=Nc2ccc(cc2)[N+]([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
 BQB  BQB  '3-iodanyl-5-[(~{E})-(4-nitrophenyl)diazenyl]-2-oxidanyl-benzoic acid'  ligand  29  22  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BQB
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
 BQB  CAA  C  CR16   0  -0.276  -3.9115   1.0556   0.0201
 BQB  CAB  C  CR16   0  -0.259  -5.2898   1.0581   0.0104
 BQB  CAC  C  CR6    0   0.243  -5.9733  -0.1544  -0.0007
 BQB  CAD  C  CR16   0  -0.258  -5.2975  -1.3666  -0.0040
 BQB  CAE  C  CR16   0  -0.294  -3.9161  -1.3567   0.0025
 BQB  CAF  C  CR6    0   0.261  -3.2084  -0.1547   0.0158
 BQB  CAI  C  CR6    0   0.195   0.1723   0.7566   0.0511
 BQB  CAJ  C  CR16   0  -0.219   0.9246  -0.4406   0.0310
 BQB  CAK  C  CR6    0  -0.365   2.2856  -0.3888   0.0381
 BQB  CAL  C  CR6    0   0.462   3.0228   0.8454   0.0648
 BQB  CAM  C  CR6    0  -0.326   2.2232   2.0405   0.0871
 BQB  CAN  C  CR16   0  -0.287   0.8446   1.9751   0.0795
 BQB  CAQ  C  C      0   0.554   2.8855   3.3664   0.1182
 BQB  IAO  I  I      0   0.034   3.4199  -2.1567   0.0100
 BQB  NAG  N  N      0  -0.306  -1.8140  -0.2727   0.0227
 BQB  NAH  N  N      0  -0.247  -1.2029   0.8160   0.0452
 BQB  NAT  N  N      1   0.329  -7.4231  -0.1508  -0.0093
 BQB  OAP  O  OH1    0  -0.563   4.2822   0.8777   0.0687
 BQB  OAR  O  OC    -1  -0.474   2.2750   4.4152   0.1445
 BQB  OAS  O  O      0  -0.625   4.2023   3.3472   0.1168
 BQB  OAU  O  O      0  -0.383  -7.9905   0.9168  -0.0491
 BQB  OAV  O  O     -1  -0.383  -7.9963  -1.2155   0.0242
 BQB  H1   H  HCR6   0   0.281  -3.3750   1.9937   0.0310
 BQB  H2   H  HCR6   0   0.299  -5.8232   1.9976   0.0140
 BQB  H3   H  HCR6   0   0.299  -5.8299  -2.3063  -0.0140
 BQB  H4   H  HCR6   0   0.278  -3.3673  -2.2889  -0.0026
 BQB  H5   H  HCR6   0   0.285   0.3999  -1.3868   0.0101
 BQB  H6   H  HCR6   0   0.270   0.2601   2.8867   0.0961
 BQB  H9   H  HOH1   0   0.475   4.4951   2.3727   0.0968

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
 BQB  OAP  CAL  single    1.260  0.020  1.260
 BQB  OAS  CAQ  deloc     1.317  0.020  1.317
 BQB  CAQ  OAR  deloc     1.214  0.020  1.214
 BQB  CAQ  CAM  single    1.482  0.020  1.482
 BQB  IAO  CAK  single    2.101  0.020  2.101
 BQB  CAL  CAM  aromatic  1.438  0.020  1.438
 BQB  CAL  CAK  aromatic  1.438  0.020  1.438
 BQB  CAM  CAN  aromatic  1.380  0.020  1.380
 BQB  CAK  CAJ  aromatic  1.362  0.020  1.362
 BQB  CAN  CAI  aromatic  1.392  0.020  1.392
 BQB  CAJ  CAI  aromatic  1.414  0.020  1.414
 BQB  CAI  NAH  single    1.377  0.020  1.377
 BQB  NAH  NAG  double    1.249  0.020  1.249
 BQB  NAG  CAF  single    1.399  0.020  1.399
 BQB  CAF  CAE  aromatic  1.395  0.020  1.395
 BQB  CAF  CAA  aromatic  1.400  0.020  1.400
 BQB  CAE  CAD  aromatic  1.381  0.020  1.381
 BQB  CAA  CAB  aromatic  1.378  0.020  1.378
 BQB  CAD  CAC  aromatic  1.388  0.020  1.388
 BQB  CAB  CAC  aromatic  1.392  0.020  1.392
 BQB  CAC  NAT  single    1.450  0.020  1.450
 BQB  NAT  OAU  double    1.210  0.020  1.210
 BQB  NAT  OAV  single    1.210  0.020  1.210
 BQB  CAA  H1   single    0.930  0.020  1.080
 BQB  CAB  H2   single    0.930  0.020  1.080
 BQB  CAD  H3   single    0.930  0.020  1.080
 BQB  CAE  H4   single    0.930  0.020  1.080
 BQB  CAJ  H5   single    0.930  0.020  1.080
 BQB  CAN  H6   single    0.930  0.020  1.080
 BQB  OAP  H9   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
 BQB  H1   CAA  CAF  120.08  3.000
 BQB  H1   CAA  CAB  119.66  3.000
 BQB  CAF  CAA  CAB  120.25  3.000
 BQB  H2   CAB  CAC  121.01  3.000
 BQB  H2   CAB  CAA  119.68  3.000
 BQB  CAC  CAB  CAA  119.31  3.000
 BQB  NAT  CAC  CAD  119.28  3.000
 BQB  NAT  CAC  CAB  119.27  3.000
 BQB  CAD  CAC  CAB  121.45  3.000
 BQB  H3   CAD  CAE  119.94  3.000
 BQB  H3   CAD  CAC  121.33  3.000
 BQB  CAE  CAD  CAC  118.73  3.000
 BQB  H4   CAE  CAF  119.02  3.000
 BQB  H4   CAE  CAD  120.08  3.000
 BQB  CAF  CAE  CAD  120.90  3.000
 BQB  NAG  CAF  CAE  115.65  3.000
 BQB  CAE  CAF  CAA  119.36  3.000
 BQB  NAG  CAF  CAA  124.99  3.000
 BQB  NAH  CAI  CAN  116.41  3.000
 BQB  NAH  CAI  CAJ  124.61  3.000
 BQB  CAN  CAI  CAJ  118.98  3.000
 BQB  H5   CAJ  CAK  121.19  3.000
 BQB  H5   CAJ  CAI  118.85  3.000
 BQB  CAK  CAJ  CAI  119.96  3.000
 BQB  IAO  CAK  CAL  116.47  3.000
 BQB  CAL  CAK  CAJ  123.03  3.000
 BQB  IAO  CAK  CAJ  120.50  3.000
 BQB  OAP  CAL  CAM  122.31  3.000
 BQB  CAM  CAL  CAK  115.38  3.000
 BQB  OAP  CAL  CAK  122.32  3.000
 BQB  CAQ  CAM  CAN  119.26  3.000
 BQB  CAN  CAM  CAL  121.06  3.000
 BQB  CAQ  CAM  CAL  119.68  3.000
 BQB  H6   CAN  CAM  119.94  3.000
 BQB  H6   CAN  CAI  118.46  3.000
 BQB  CAM  CAN  CAI  121.60  3.000
 BQB  OAS  CAQ  OAR  121.03  3.000
 BQB  OAR  CAQ  CAM  123.26  3.000
 BQB  OAS  CAQ  CAM  115.70  3.000
 BQB  NAH  NAG  CAF  114.47  3.000
 BQB  NAG  NAH  CAI  116.83  3.000
 BQB  OAV  NAT  OAU  123.74  3.000
 BQB  OAV  NAT  CAC  118.13  3.000
 BQB  OAU  NAT  CAC  118.13  3.000
 BQB  H9   OAP  CAL   99.58  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
 BQB  CONST_01  CAD  CAE  CAF  CAA    0.00   0.0  0
 BQB  CONST_02  CAD  CAC  CAB  CAA    0.00   0.0  0
 BQB  CONST_03  CAE  CAF  CAA  CAB    0.00   0.0  0
 BQB  CONST_04  CAE  CAD  CAC  CAB    0.00   0.0  0
 BQB  CONST_05  CAF  CAE  CAD  CAC    0.00   0.0  0
 BQB  CONST_06  CAF  CAA  CAB  CAC    0.00   0.0  0
 BQB  CONST_07  CAL  CAM  CAN  CAI    0.00   0.0  0
 BQB  CONST_08  CAL  CAK  CAJ  CAI    0.00   0.0  0
 BQB  CONST_09  CAM  CAL  CAK  CAJ    0.00   0.0  0
 BQB  CONST_10  CAM  CAN  CAI  CAJ    0.00   0.0  0
 BQB  CONST_11  CAN  CAM  CAL  CAK    0.00   0.0  0
 BQB  CONST_12  CAN  CAI  CAJ  CAK    0.00   0.0  0
 BQB  CONST_13  NAT  CAC  CAB  CAA  180.00   0.0  0
 BQB  CONST_14  NAG  CAF  CAA  CAB  180.00   0.0  0
 BQB  CONST_15  NAG  CAF  CAE  CAD  180.00   0.0  0
 BQB  CONST_16  NAT  CAC  CAD  CAE  180.00   0.0  0
 BQB  CONST_17  CAQ  CAM  CAN  CAI  180.00   0.0  0
 BQB  CONST_18  IAO  CAK  CAJ  CAI  180.00   0.0  0
 BQB  CONST_19  OAP  CAL  CAK  CAJ  180.00   0.0  0
 BQB  CONST_20  CAQ  CAM  CAL  CAK  180.00   0.0  0
 BQB  CONST_21  NAH  CAI  CAJ  CAK  180.00   0.0  0
 BQB  CONST_22  IAO  CAK  CAL  CAM  180.00   0.0  0
 BQB  CONST_23  NAH  CAI  CAN  CAM  180.00   0.0  0
 BQB  CONST_24  OAP  CAL  CAM  CAN  180.00   0.0  0
 BQB  CONST_25  H4   CAE  CAF  CAA  180.00   0.0  0
 BQB  CONST_26  H3   CAD  CAC  CAB  180.00   0.0  0
 BQB  CONST_27  H1   CAA  CAB  CAC  180.00   0.0  0
 BQB  CONST_28  H2   CAB  CAC  CAD  180.00   0.0  0
 BQB  CONST_29  H6   CAN  CAI  CAJ  180.00   0.0  0
 BQB  CONST_30  H5   CAJ  CAK  CAL  180.00   0.0  0
 BQB  CONST_31  NAH  NAG  CAF  CAA    0.00   0.0  0
 BQB  CONST_32  NAH  NAG  CAF  CAE  180.00   0.0  0
 BQB  CONST_33  NAG  NAH  CAI  CAJ    0.00   0.0  0
 BQB  CONST_34  NAG  NAH  CAI  CAN  180.00   0.0  0
 BQB  CONST_35  OAU  NAT  CAC  CAB    0.00   0.0  0
 BQB  CONST_36  OAV  NAT  CAC  CAB  180.00   0.0  0
 BQB  CONST_37  OAU  NAT  CAC  CAD  180.00   0.0  0
 BQB  CONST_38  OAV  NAT  CAC  CAD    0.00   0.0  0
 BQB  Var_01    OAS  CAQ  CAM  CAL    0.31  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
 BQB  plan-1  CAA  0.020
 BQB  plan-1  CAB  0.020
 BQB  plan-1  CAC  0.020
 BQB  plan-1  CAD  0.020
 BQB  plan-1  CAE  0.020
 BQB  plan-1  CAF  0.020
 BQB  plan-1  CAI  0.020
 BQB  plan-1  NAG  0.020
 BQB  plan-1  NAH  0.020
 BQB  plan-1  NAT  0.020
 BQB  plan-1  H1   0.020
 BQB  plan-1  H2   0.020
 BQB  plan-1  H3   0.020
 BQB  plan-1  H4   0.020
 BQB  plan-2  CAI  0.020
 BQB  plan-2  CAJ  0.020
 BQB  plan-2  CAK  0.020
 BQB  plan-2  CAL  0.020
 BQB  plan-2  CAM  0.020
 BQB  plan-2  CAN  0.020
 BQB  plan-2  CAQ  0.020
 BQB  plan-2  IAO  0.020
 BQB  plan-2  NAG  0.020
 BQB  plan-2  NAH  0.020
 BQB  plan-2  OAP  0.020
 BQB  plan-2  H5   0.020
 BQB  plan-2  H6   0.020
 BQB  plan-3  CAC  0.020
 BQB  plan-3  NAT  0.020
 BQB  plan-3  OAU  0.020
 BQB  plan-3  OAV  0.020
 BQB  plan-4  CAM  0.020
 BQB  plan-4  CAQ  0.020
 BQB  plan-4  OAR  0.020
 BQB  plan-4  OAS  0.020

