# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 09:45:28 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 5-hydroxy-1'H-1,2'-bibenzimidazol-2(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2N(C(=O)Nc2c1)c3[nH]c4ccccc4n3
#
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
 4QV  4QV  5-hydroxy-1'H-1,2'-bibenzimidazol-2(3H)-one  ligand  30  20  .  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_4QV
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
 4QV  OAA  O  O     0  -0.487  -0.1345  -2.9878   0.0151
 4QV  CAB  C  CR5   0   0.686  -0.8533  -2.0073   0.0231
 4QV  NAK  N  NR15  0  -0.753  -2.2119  -1.9682   0.0501
 4QV  CAJ  C  CR56  0   0.330  -2.6745  -0.6711   0.0524
 4QV  CAI  C  CR16  0  -0.442  -3.9660  -0.1848   0.0778
 4QV  CAG  C  CR6   0   0.360  -4.1258   1.2007   0.0741
 4QV  OAH  O  OH1   0  -0.635  -5.3444   1.7768   0.0995
 4QV  CAF  C  CR16  0  -0.355  -3.0147   2.0458   0.0451
 4QV  CAE  C  CR16  0  -0.272  -1.7209   1.5387   0.0203
 4QV  CAD  C  CR56  0   0.283  -1.5618   0.1661   0.0247
 4QV  NAC  N  NR5   0  -0.717  -0.4394  -0.6751   0.0068
 4QV  CAL  C  CR5   0   0.732   0.8764  -0.2677  -0.0114
 4QV  NAM  N  NR15  0  -0.739   1.9069  -1.1477  -0.0194
 4QV  CAN  C  CR56  0   0.332   3.0576  -0.3987  -0.0359
 4QV  CAT  C  CR16  0  -0.308   4.4004  -0.7476  -0.0496
 4QV  CAS  C  CR16  0  -0.281   5.3126   0.2961  -0.0640
 4QV  CAR  C  CR16  0  -0.271   4.8940   1.6332  -0.0643
 4QV  CAQ  C  CR16  0  -0.335   3.5504   1.9708  -0.0505
 4QV  CAO  C  CR56  0   0.180   2.6196   0.9351  -0.0363
 4QV  NAP  N  N     0  -0.518   1.2438   0.9805  -0.0210
 4QV  H1   H  HNR5  0   0.430  -2.7814  -2.8000   0.0648
 4QV  H2   H  HCR6  0   0.290  -4.8158  -0.8562   0.1002
 4QV  H3   H  HOH1  0   0.476  -6.0360   1.1064   0.1262
 4QV  H4   H  HCR6  0   0.268  -3.1649   3.1176   0.0433
 4QV  H5   H  HCR6  0   0.288  -0.8724   2.2037  -0.0001
 4QV  H6   H  HNR5  0   0.428   1.8206  -2.1530  -0.0171
 4QV  H7   H  HCR6  0   0.267   4.7222  -1.7808  -0.0495
 4QV  H8   H  HCR6  0   0.255   6.3715   0.0738  -0.0750
 4QV  H9   H  HCR6  0   0.253   5.6393   2.4175  -0.0753
 4QV  H10  H  HCR6  0   0.255   3.2315   3.0052  -0.0497

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
 4QV  NAK  CAJ  single    1.377  0.020  1.377
 4QV  NAK  CAB  single    1.359  0.020  1.359
 4QV  OAA  CAB  double    1.216  0.020  1.216
 4QV  CAI  CAJ  aromatic  1.380  0.020  1.380
 4QV  CAI  CAG  aromatic  1.395  0.020  1.395
 4QV  CAJ  CAD  aromatic  1.393  0.020  1.393
 4QV  CAB  NAC  single    1.395  0.020  1.395
 4QV  OAH  CAG  single    1.348  0.020  1.348
 4QV  CAG  CAF  aromatic  1.396  0.020  1.396
 4QV  CAD  NAC  single    1.403  0.020  1.403
 4QV  CAD  CAE  aromatic  1.382  0.020  1.382
 4QV  NAC  CAL  single    1.378  0.020  1.378
 4QV  CAF  CAE  aromatic  1.390  0.020  1.390
 4QV  NAP  CAL  aromatic  1.301  0.020  1.301
 4QV  NAP  CAO  aromatic  1.377  0.020  1.377
 4QV  CAL  NAM  aromatic  1.355  0.020  1.355
 4QV  CAO  CAQ  aromatic  1.393  0.020  1.393
 4QV  CAO  CAN  aromatic  1.404  0.020  1.404
 4QV  NAM  CAN  aromatic  1.373  0.020  1.373
 4QV  CAQ  CAR  aromatic  1.385  0.020  1.385
 4QV  CAN  CAT  aromatic  1.387  0.020  1.387
 4QV  CAR  CAS  aromatic  1.401  0.020  1.401
 4QV  CAT  CAS  aromatic  1.386  0.020  1.386
 4QV  NAK  H1   single    0.860  0.020  1.020
 4QV  CAI  H2   single    0.930  0.020  1.080
 4QV  OAH  H3   single    0.850  0.020  0.980
 4QV  CAF  H4   single    0.930  0.020  1.080
 4QV  CAE  H5   single    0.930  0.020  1.080
 4QV  NAM  H6   single    0.860  0.020  1.020
 4QV  CAT  H7   single    0.930  0.020  1.080
 4QV  CAS  H8   single    0.930  0.020  1.080
 4QV  CAR  H9   single    0.930  0.020  1.080
 4QV  CAQ  H10  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
 4QV  NAC  CAB  NAK  105.62  3.000
 4QV  NAC  CAB  OAA  126.49  3.000
 4QV  NAK  CAB  OAA  127.89  3.000
 4QV  H1   NAK  CAJ  125.96  3.000
 4QV  H1   NAK  CAB  122.76  3.000
 4QV  CAJ  NAK  CAB  111.27  3.000
 4QV  CAD  CAJ  CAI  122.42  3.000
 4QV  CAD  CAJ  NAK  107.33  3.000
 4QV  CAI  CAJ  NAK  130.26  3.000
 4QV  H2   CAI  CAG  121.73  3.000
 4QV  H2   CAI  CAJ  121.06  3.000
 4QV  CAG  CAI  CAJ  117.20  3.000
 4QV  CAF  CAG  OAH  117.45  3.000
 4QV  CAF  CAG  CAI  120.67  3.000
 4QV  OAH  CAG  CAI  121.87  3.000
 4QV  H3   OAH  CAG  110.61  3.000
 4QV  H4   CAF  CAE  119.37  3.000
 4QV  H4   CAF  CAG  119.28  3.000
 4QV  CAE  CAF  CAG  121.35  3.000
 4QV  H5   CAE  CAD  121.47  3.000
 4QV  H5   CAE  CAF  120.52  3.000
 4QV  CAD  CAE  CAF  118.00  3.000
 4QV  NAC  CAD  CAE  133.45  3.000
 4QV  CAE  CAD  CAJ  120.35  3.000
 4QV  NAC  CAD  CAJ  106.20  3.000
 4QV  CAL  NAC  CAD  125.95  3.000
 4QV  CAL  NAC  CAB  124.46  3.000
 4QV  CAD  NAC  CAB  109.58  3.000
 4QV  NAP  CAL  NAM  114.09  3.000
 4QV  NAM  CAL  NAC  122.31  3.000
 4QV  NAP  CAL  NAC  123.60  3.000
 4QV  H6   NAM  CAN  127.97  3.000
 4QV  H6   NAM  CAL  125.59  3.000
 4QV  CAN  NAM  CAL  106.45  3.000
 4QV  CAO  CAN  CAT  122.74  3.000
 4QV  CAT  CAN  NAM  132.38  3.000
 4QV  CAO  CAN  NAM  104.88  3.000
 4QV  H7   CAT  CAS  121.54  3.000
 4QV  H7   CAT  CAN  121.87  3.000
 4QV  CAS  CAT  CAN  116.59  3.000
 4QV  H8   CAS  CAR  119.23  3.000
 4QV  H8   CAS  CAT  119.31  3.000
 4QV  CAR  CAS  CAT  121.46  3.000
 4QV  H9   CAR  CAQ  119.44  3.000
 4QV  H9   CAR  CAS  119.08  3.000
 4QV  CAQ  CAR  CAS  121.48  3.000
 4QV  H10  CAQ  CAO  120.91  3.000
 4QV  H10  CAQ  CAR  121.24  3.000
 4QV  CAO  CAQ  CAR  117.85  3.000
 4QV  NAP  CAO  CAQ  130.06  3.000
 4QV  CAQ  CAO  CAN  119.87  3.000
 4QV  NAP  CAO  CAN  110.07  3.000
 4QV  CAO  NAP  CAL  104.51  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
 4QV  CONST_01  CAF  CAG  CAI  CAJ     0.00   0.0  0
 4QV  CONST_02  CAF  CAE  CAD  CAJ     0.00   0.0  0
 4QV  CONST_03  CAE  CAD  CAJ  CAI     0.00   0.0  0
 4QV  CONST_04  CAE  CAF  CAG  CAI     0.00   0.0  0
 4QV  CONST_05  CAD  CAJ  CAI  CAG     0.00   0.0  0
 4QV  CONST_06  CAD  CAE  CAF  CAG     0.00   0.0  0
 4QV  CONST_07  CAQ  CAO  NAP  CAL   180.00   0.0  0
 4QV  CONST_08  CAN  CAO  NAP  CAL     0.00   0.0  0
 4QV  CONST_09  CAO  CAN  NAM  CAL     0.00   0.0  0
 4QV  CONST_10  CAT  CAN  NAM  CAL   180.00   0.0  0
 4QV  CONST_11  CAO  NAP  CAL  NAM     0.00   0.0  0
 4QV  CONST_12  NAP  CAO  CAN  NAM     0.00   0.0  0
 4QV  CONST_13  CAQ  CAO  CAN  NAM   180.00   0.0  0
 4QV  CONST_14  CAS  CAT  CAN  NAM   180.00   0.0  0
 4QV  CONST_15  CAR  CAQ  CAO  CAN     0.00   0.0  0
 4QV  CONST_16  NAP  CAL  NAM  CAN     0.00   0.0  0
 4QV  CONST_17  CAR  CAS  CAT  CAN     0.00   0.0  0
 4QV  CONST_18  NAP  CAO  CAN  CAT   180.00   0.0  0
 4QV  CONST_19  CAQ  CAO  CAN  CAT     0.00   0.0  0
 4QV  CONST_20  CAQ  CAR  CAS  CAT     0.00   0.0  0
 4QV  CONST_21  CAO  CAQ  CAR  CAS     0.00   0.0  0
 4QV  CONST_22  CAO  CAN  CAT  CAS     0.00   0.0  0
 4QV  CONST_23  NAP  CAO  CAQ  CAR   180.00   0.0  0
 4QV  CONST_24  CAO  NAP  CAL  NAC   180.00   0.0  0
 4QV  CONST_25  CAN  NAM  CAL  NAC   180.00   0.0  0
 4QV  CONST_26  CAD  CAJ  NAK  CAB     0.00   0.0  0
 4QV  CONST_27  CAJ  CAD  NAC  CAB     0.00   0.0  0
 4QV  CONST_28  NAC  CAD  CAJ  NAK     0.00   0.0  0
 4QV  CONST_29  CAD  NAC  CAB  NAK     0.00   0.0  0
 4QV  CONST_30  CAL  NAC  CAB  NAK   180.00   0.0  0
 4QV  CONST_31  NAC  CAB  NAK  CAJ     0.00   0.0  0
 4QV  CONST_32  CAL  NAC  CAD  CAJ   180.00   0.0  0
 4QV  CONST_33  OAH  CAG  CAI  CAJ   180.00   0.0  0
 4QV  CONST_34  CAE  CAF  CAG  OAH   180.00   0.0  0
 4QV  CONST_35  CAJ  NAK  CAB  OAA   180.00   0.0  0
 4QV  CONST_36  CAD  NAC  CAB  OAA   180.00   0.0  0
 4QV  CONST_37  CAL  NAC  CAB  OAA     0.00   0.0  0
 4QV  CONST_38  H2   CAI  CAJ  NAK     0.00   0.0  0
 4QV  CONST_39  H5   CAE  CAD  CAJ   180.00   0.0  0
 4QV  CONST_40  H4   CAF  CAG  CAI   180.00   0.0  0
 4QV  CONST_41  H6   NAM  CAL  NAC     0.00   0.0  0
 4QV  CONST_42  H7   CAT  CAN  NAM     0.00   0.0  0
 4QV  CONST_43  H10  CAQ  CAO  CAN   180.00   0.0  0
 4QV  CONST_44  H8   CAS  CAT  CAN   180.00   0.0  0
 4QV  CONST_45  H9   CAR  CAS  CAT   180.00   0.0  0
 4QV  CONST_46  H1   NAK  CAJ  CAD   180.00   0.0  0
 4QV  Var_01    NAP  CAL  NAC  CAB  -179.71  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
 4QV  plan-1  OAA  0.020
 4QV  plan-1  CAB  0.020
 4QV  plan-1  NAK  0.020
 4QV  plan-1  CAJ  0.020
 4QV  plan-1  CAI  0.020
 4QV  plan-1  CAG  0.020
 4QV  plan-1  OAH  0.020
 4QV  plan-1  CAF  0.020
 4QV  plan-1  CAE  0.020
 4QV  plan-1  CAD  0.020
 4QV  plan-1  NAC  0.020
 4QV  plan-1  CAL  0.020
 4QV  plan-1  H1   0.020
 4QV  plan-1  H2   0.020
 4QV  plan-1  H4   0.020
 4QV  plan-1  H5   0.020
 4QV  plan-2  NAC  0.020
 4QV  plan-2  CAL  0.020
 4QV  plan-2  NAM  0.020
 4QV  plan-2  CAN  0.020
 4QV  plan-2  CAT  0.020
 4QV  plan-2  CAS  0.020
 4QV  plan-2  CAR  0.020
 4QV  plan-2  CAQ  0.020
 4QV  plan-2  CAO  0.020
 4QV  plan-2  NAP  0.020
 4QV  plan-2  H6   0.020
 4QV  plan-2  H7   0.020
 4QV  plan-2  H8   0.020
 4QV  plan-2  H9   0.020
 4QV  plan-2  H10  0.020

