# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 12:00:45 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2,2'-bipyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: c1ccc(nc1)c2ccccn2
#
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
 0BP  0BP  '2,2'-bipyridine          '  ligand  20  12  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0BP
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
 0BP  N1   N  N     0  -0.433   1.3688   1.1495  0.0147
 0BP  C2   C  CR6   0   0.200   0.7432  -0.0255  0.0183
 0BP  C3   C  CR16  0  -0.303   1.4372  -1.2342  0.0225
 0BP  C4   C  CR16  0  -0.151   2.8217  -1.2066  0.0230
 0BP  C12  C  CR16  0  -0.303  -1.4341   1.2137  0.0137
 0BP  C11  C  CR16  0  -0.151  -2.8187   1.1862  0.0147
 0BP  C10  C  CR16  0  -0.322  -3.4681  -0.0389  0.0201
 0BP  C9   C  CR16  0  -0.072  -2.6901  -1.1879  0.0229
 0BP  N8   N  N     0  -0.433  -1.3658  -1.1700  0.0216
 0BP  C7   C  CR6   0   0.200  -0.7402   0.0050  0.0179
 0BP  C5   C  CR16  0  -0.322   3.4711   0.0186  0.0190
 0BP  C6   C  CR16  0  -0.072   2.6932   1.1675  0.0151
 0BP  H1   H  HCR6  0   0.270   0.8971  -2.1698  0.0259
 0BP  H2   H  HCR6  0   0.275   3.3866  -2.1295  0.0264
 0BP  H4   H  HCR6  0   0.275  -3.3834   2.1092  0.0115
 0BP  H5   H  HCR6  0   0.273  -4.5468  -0.1081  0.0220
 0BP  H6   H  HCR6  0   0.263  -3.1589  -2.1658  0.0261
 0BP  H7   H  HCR6  0   0.273   4.5499   0.0873  0.0188
 0BP  H8   H  HCR6  0   0.263   3.1619   2.1455  0.0124
 0BP  H3   H  HCR6  0   0.270  -0.8934   2.1490  0.0095

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
 0BP  C6   C5   aromatic  1.388  0.020  1.388
 0BP  C6   N1   aromatic  1.324  0.020  1.324
 0BP  C5   C4   aromatic  1.387  0.020  1.387
 0BP  N1   C2   aromatic  1.331  0.020  1.331
 0BP  N8   C9   aromatic  1.324  0.020  1.324
 0BP  N8   C7   aromatic  1.331  0.020  1.331
 0BP  C2   C7   single    1.484  0.020  1.484
 0BP  C2   C3   aromatic  1.394  0.020  1.394
 0BP  C4   C3   aromatic  1.385  0.020  1.385
 0BP  C9   C10  aromatic  1.388  0.020  1.388
 0BP  C7   C12  aromatic  1.394  0.020  1.394
 0BP  C10  C11  aromatic  1.387  0.020  1.387
 0BP  C12  C11  aromatic  1.385  0.020  1.385
 0BP  C3   H1   single    0.930  0.020  1.080
 0BP  C4   H2   single    0.930  0.020  1.080
 0BP  C12  H3   single    0.930  0.020  1.080
 0BP  C11  H4   single    0.930  0.020  1.080
 0BP  C10  H5   single    0.930  0.020  1.080
 0BP  C9   H6   single    0.930  0.020  1.080
 0BP  C5   H7   single    0.930  0.020  1.080
 0BP  C6   H8   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
 0BP  C6   N1   C2   118.81  3.000
 0BP  C7   C2   C3   121.04  3.000
 0BP  C3   C2   N1   122.11  3.000
 0BP  C7   C2   N1   116.85  3.000
 0BP  H1   C3   C4   121.14  3.000
 0BP  H1   C3   C2   120.14  3.000
 0BP  C4   C3   C2   118.72  3.000
 0BP  H2   C4   C5   120.61  3.000
 0BP  H2   C4   C3   120.33  3.000
 0BP  C5   C4   C3   119.06  3.000
 0BP  H3   C12  C7   120.11  3.000
 0BP  H3   C12  C11  121.17  3.000
 0BP  C7   C12  C11  118.72  3.000
 0BP  H4   C11  C10  120.62  3.000
 0BP  H4   C11  C12  120.32  3.000
 0BP  C10  C11  C12  119.06  3.000
 0BP  H5   C10  C9   120.43  3.000
 0BP  H5   C10  C11  121.59  3.000
 0BP  C9   C10  C11  117.97  3.000
 0BP  H6   C9   N8   116.39  3.000
 0BP  H6   C9   C10  120.29  3.000
 0BP  N8   C9   C10  123.33  3.000
 0BP  C7   N8   C9   118.80  3.000
 0BP  N8   C7   C12  122.11  3.000
 0BP  C12  C7   C2   121.04  3.000
 0BP  N8   C7   C2   116.85  3.000
 0BP  H7   C5   C6   120.45  3.000
 0BP  H7   C5   C4   121.57  3.000
 0BP  C6   C5   C4   117.98  3.000
 0BP  H8   C6   C5   120.29  3.000
 0BP  H8   C6   N1   116.39  3.000
 0BP  C5   C6   N1   123.32  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
 0BP  CONST_01  C4   C5   C6   N1     0.00  0.0  0
 0BP  CONST_02  N8   C7   C2   N1   180.00  0.0  0
 0BP  CONST_03  C12  C7   C2   N1     0.00  0.0  0
 0BP  CONST_04  C4   C3   C2   N1     0.00  0.0  0
 0BP  CONST_05  C5   C6   N1   C2     0.00  0.0  0
 0BP  CONST_06  C9   N8   C7   C2   180.00  0.0  0
 0BP  CONST_07  C11  C12  C7   C2   180.00  0.0  0
 0BP  CONST_08  C5   C4   C3   C2     0.00  0.0  0
 0BP  CONST_09  C6   N1   C2   C3     0.00  0.0  0
 0BP  CONST_10  N8   C7   C2   C3     0.00  0.0  0
 0BP  CONST_11  C12  C7   C2   C3   180.00  0.0  0
 0BP  CONST_12  C6   C5   C4   C3     0.00  0.0  0
 0BP  CONST_13  C7   C2   C3   C4   180.00  0.0  0
 0BP  CONST_14  C9   N8   C7   C12    0.00  0.0  0
 0BP  CONST_15  C9   C10  C11  C12    0.00  0.0  0
 0BP  CONST_16  N8   C9   C10  C11    0.00  0.0  0
 0BP  CONST_17  N8   C7   C12  C11    0.00  0.0  0
 0BP  CONST_18  C7   N8   C9   C10    0.00  0.0  0
 0BP  CONST_19  C7   C12  C11  C10    0.00  0.0  0
 0BP  CONST_20  C6   N1   C2   C7   180.00  0.0  0
 0BP  CONST_21  H7   C5   C6   N1   180.00  0.0  0
 0BP  CONST_22  H1   C3   C2   N1   180.00  0.0  0
 0BP  CONST_23  H8   C6   N1   C2   180.00  0.0  0
 0BP  CONST_24  H3   C12  C7   C2     0.00  0.0  0
 0BP  CONST_25  H2   C4   C3   C2   180.00  0.0  0
 0BP  CONST_26  H5   C10  C11  C12  180.00  0.0  0
 0BP  CONST_27  H6   C9   C10  C11  180.00  0.0  0
 0BP  CONST_28  H4   C11  C10  C9   180.00  0.0  0

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
 0BP  plan-1  C2   0.020
 0BP  plan-1  C12  0.020
 0BP  plan-1  C11  0.020
 0BP  plan-1  C10  0.020
 0BP  plan-1  C9   0.020
 0BP  plan-1  N8   0.020
 0BP  plan-1  C7   0.020
 0BP  plan-1  H4   0.020
 0BP  plan-1  H5   0.020
 0BP  plan-1  H6   0.020
 0BP  plan-1  H3   0.020
 0BP  plan-2  N1   0.020
 0BP  plan-2  C2   0.020
 0BP  plan-2  C3   0.020
 0BP  plan-2  C4   0.020
 0BP  plan-2  C7   0.020
 0BP  plan-2  C5   0.020
 0BP  plan-2  C6   0.020
 0BP  plan-2  H1   0.020
 0BP  plan-2  H2   0.020
 0BP  plan-2  H7   0.020
 0BP  plan-2  H8   0.020

