# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:24:12 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 1~{H}-imidazo[4,5-b]pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1[nH]c2cccnc2n1
#
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
 BU8  BU8  1~{H}-imidazo[4,5-b]pyridin-2-amine  ligand  16  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BU8
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
 BU8  C02  C  CR5   0   0.627  -1.8532  -0.0680  -0.0180
 BU8  C04  C  CR56  0   0.272   0.1897   0.7390  -0.0005
 BU8  C05  C  CR16  0  -0.224   1.3749   1.4368   0.0127
 BU8  C06  C  CR16  0  -0.345   2.5302   0.6556   0.0354
 BU8  C07  C  CR16  0  -0.108   2.4312  -0.7318   0.0440
 BU8  C09  C  CR56  0   0.276   0.1829  -0.6734   0.0096
 BU8  N01  N  NH2   0  -0.844  -3.1992  -0.0669  -0.0821
 BU8  N03  N  NR15  0  -0.717  -1.1364   1.0907  -0.0204
 BU8  N08  N  N     0  -0.435   1.2821  -1.4075   0.0316
 BU8  N10  N  N     0  -0.518  -1.1001  -1.1452  -0.0004
 BU8  H1   H  HCR6  0   0.275   1.4177   2.5179   0.0066
 BU8  H2   H  HCR6  0   0.262   3.5058   1.1213   0.0472
 BU8  H3   H  HCR6  0   0.250   3.3356  -1.3297   0.0634
 BU8  H4   H  HNH2  0   0.403  -3.6525  -0.9341   0.1538
 BU8  H5   H  HNH2  0   0.405  -3.6936   0.7569   0.2188
 BU8  H6   H  HNR5  0   0.422  -1.5125   2.0255  -0.0376

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
 BU8  N01  C02  single    1.347  0.020  1.347
 BU8  C02  N10  aromatic  1.314  0.020  1.314
 BU8  C02  N03  aromatic  1.363  0.020  1.363
 BU8  N10  C09  aromatic  1.367  0.020  1.367
 BU8  N03  C04  aromatic  1.372  0.020  1.372
 BU8  C09  C04  aromatic  1.412  0.020  1.412
 BU8  C09  N08  aromatic  1.322  0.020  1.322
 BU8  C04  C05  aromatic  1.375  0.020  1.375
 BU8  N08  C07  aromatic  1.333  0.020  1.333
 BU8  C05  C06  aromatic  1.395  0.020  1.395
 BU8  C07  C06  aromatic  1.391  0.020  1.391
 BU8  C05  H1   single    0.930  0.020  1.080
 BU8  C06  H2   single    0.930  0.020  1.080
 BU8  C07  H3   single    0.930  0.020  1.080
 BU8  N01  H4   single    0.890  0.020  1.040
 BU8  N01  H5   single    0.890  0.020  1.040
 BU8  N03  H6   single    0.860  0.020  1.020

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
 BU8  N10  C02  N03  113.30  3.000
 BU8  N03  C02  N01  121.65  3.000
 BU8  N10  C02  N01  125.00  3.000
 BU8  N03  C04  C09  104.58  3.000
 BU8  C09  C04  C05  120.76  3.000
 BU8  N03  C04  C05  134.66  3.000
 BU8  H1   C05  C06  121.79  3.000
 BU8  H1   C05  C04  122.75  3.000
 BU8  C06  C05  C04  115.45  3.000
 BU8  H2   C06  C07  119.59  3.000
 BU8  H2   C06  C05  120.42  3.000
 BU8  C07  C06  C05  119.98  3.000
 BU8  H3   C07  N08  116.08  3.000
 BU8  H3   C07  C06  119.39  3.000
 BU8  N08  C07  C06  124.53  3.000
 BU8  N10  C09  N08  126.08  3.000
 BU8  N08  C09  C04  123.46  3.000
 BU8  N10  C09  C04  110.46  3.000
 BU8  H5   N01  H4   114.43  3.000
 BU8  H5   N01  C02  118.49  3.000
 BU8  H4   N01  C02  115.97  3.000
 BU8  H6   N03  C04  126.78  3.000
 BU8  H6   N03  C02  126.33  3.000
 BU8  C04  N03  C02  106.89  3.000
 BU8  C09  N08  C07  115.81  3.000
 BU8  C09  N10  C02  104.77  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
 BU8  CONST_01  C04  C09  N10  C02    0.00  0.0  0
 BU8  CONST_02  N08  C09  N10  C02  180.00  0.0  0
 BU8  CONST_03  C09  C04  N03  C02    0.00  0.0  0
 BU8  CONST_04  C05  C04  N03  C02  180.00  0.0  0
 BU8  CONST_05  N10  C02  N03  C04    0.00  0.0  0
 BU8  CONST_06  C07  N08  C09  C04    0.00  0.0  0
 BU8  CONST_07  C07  C06  C05  C04    0.00  0.0  0
 BU8  CONST_08  N10  C09  C04  C05  180.00  0.0  0
 BU8  CONST_09  N08  C09  C04  C05    0.00  0.0  0
 BU8  CONST_10  N08  C07  C06  C05    0.00  0.0  0
 BU8  CONST_11  N03  C04  C05  C06  180.00  0.0  0
 BU8  CONST_12  C09  C04  C05  C06    0.00  0.0  0
 BU8  CONST_13  C09  N08  C07  C06    0.00  0.0  0
 BU8  CONST_14  N10  C09  N08  C07  180.00  0.0  0
 BU8  CONST_15  N03  C02  N10  C09    0.00  0.0  0
 BU8  CONST_16  N10  C09  C04  N03    0.00  0.0  0
 BU8  CONST_17  N08  C09  C04  N03  180.00  0.0  0
 BU8  CONST_18  N01  C02  N03  C04  180.00  0.0  0
 BU8  CONST_19  N01  C02  N10  C09  180.00  0.0  0
 BU8  CONST_20  H2   C06  C05  C04  180.00  0.0  0
 BU8  CONST_21  H6   N03  C04  C05    0.00  0.0  0
 BU8  CONST_22  H3   C07  C06  C05  180.00  0.0  0
 BU8  CONST_23  H1   C05  C06  C07  180.00  0.0  0
 BU8  CONST_24  H4   N01  C02  N03  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
 BU8  plan-1  C02  0.020
 BU8  plan-1  C04  0.020
 BU8  plan-1  C05  0.020
 BU8  plan-1  C06  0.020
 BU8  plan-1  C07  0.020
 BU8  plan-1  C09  0.020
 BU8  plan-1  N01  0.020
 BU8  plan-1  N03  0.020
 BU8  plan-1  N08  0.020
 BU8  plan-1  N10  0.020
 BU8  plan-1  H1   0.020
 BU8  plan-1  H2   0.020
 BU8  plan-1  H3   0.020
 BU8  plan-1  H6   0.020
 BU8  plan-2  C02  0.020
 BU8  plan-2  N01  0.020
 BU8  plan-2  H4   0.020
 BU8  plan-2  H5   0.020

