# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 08:39:36 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1[nH]c2c(ccnc2n1)c3ccncc3F
#
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
 BS8  BS8  7-(3-fluoranylpyridin-4-yl)-1~{H}-imidazo[4,5-b]pyridin-2-amine  ligand  25  17  .  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_BS8
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
 BS8  C10  C  CR16  0  -0.194   3.2370  -1.1471  -0.4783
 BS8  C13  C  CR16  0  -0.397  -0.1351   2.2607  -0.0847
 BS8  C02  C  CR5   0   0.628  -2.6324  -1.3959   0.2680
 BS8  C04  C  CR56  0   0.243  -1.0341   0.1048   0.1100
 BS8  C05  C  CR6   0   0.146   0.1014   0.8876   0.0604
 BS8  C06  C  CR6   0  -0.043   1.4716   0.3630   0.1768
 BS8  C07  C  CR16  0  -0.341   2.3935   0.9192   1.0605
 BS8  C08  C  CR16  0  -0.066   3.6774   0.4038   1.1256
 BS8  C11  C  CR6   0   0.418   1.9390  -0.6862  -0.5986
 BS8  C14  C  CR16  0  -0.097  -1.4318   2.7444  -0.1790
 BS8  C16  C  CR56  0   0.286  -2.3196   0.6896   0.0161
 BS8  F12  F  F     0  -0.294   1.1289  -1.2601  -1.4962
 BS8  N03  N  NR15  0  -0.728  -1.2770  -1.2341   0.2741
 BS8  N09  N  N     0  -0.387   4.0944  -0.6102   0.3762
 BS8  N15  N  N     0  -0.431  -2.5262   1.9848  -0.1320
 BS8  N17  N  N     0  -0.514  -3.2875  -0.2680   0.1095
 BS8  H1   H  HCR6  0   0.289   3.5820  -1.9682  -1.0974
 BS8  H2   H  HCR6  0   0.267   0.6950   2.9515  -0.1418
 BS8  H3   H  HCR6  0   0.287   2.1065   1.7411   1.7024
 BS8  H4   H  HCR6  0   0.276   4.3956   0.8274   1.8173
 BS8  H5   H  HCR6  0   0.257  -1.5914   3.8095  -0.3006
 BS8  H6   H  HNH2  0   0.409  -2.6565  -3.4313   0.2968
 BS8  H7   H  HNH2  0   0.408  -4.1803  -2.6755   0.2572
 BS8  H8   H  HNR5  0   0.423  -0.6020  -1.9660   0.4276
 BS8  N01  N  NH2   0  -0.845  -3.1975  -2.5983   0.4580

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
 BS8  F12  C11  single    1.338  0.020  1.338
 BS8  C10  C11  aromatic  1.383  0.020  1.383
 BS8  C10  N09  aromatic  1.324  0.020  1.324
 BS8  C11  C06  aromatic  1.386  0.020  1.386
 BS8  C13  C14  aromatic  1.387  0.020  1.387
 BS8  C13  C05  aromatic  1.401  0.020  1.401
 BS8  C14  N15  aromatic  1.333  0.020  1.333
 BS8  N09  C08  aromatic  1.328  0.020  1.328
 BS8  C06  C05  single    1.472  0.020  1.472
 BS8  C06  C07  aromatic  1.393  0.020  1.393
 BS8  C05  C04  aromatic  1.380  0.020  1.380
 BS8  N15  C16  aromatic  1.320  0.020  1.320
 BS8  C08  C07  aromatic  1.385  0.020  1.385
 BS8  C04  C16  aromatic  1.415  0.020  1.415
 BS8  C04  N03  aromatic  1.371  0.020  1.371
 BS8  C16  N17  aromatic  1.365  0.020  1.365
 BS8  N03  C02  aromatic  1.365  0.020  1.365
 BS8  N17  C02  aromatic  1.314  0.020  1.314
 BS8  C02  N01  single    1.342  0.020  1.342
 BS8  C10  H1   single    0.930  0.020  1.080
 BS8  C13  H2   single    0.930  0.020  1.080
 BS8  C07  H3   single    0.930  0.020  1.080
 BS8  C08  H4   single    0.930  0.020  1.080
 BS8  C14  H5   single    0.930  0.020  1.080
 BS8  N01  H6   single    0.890  0.020  1.040
 BS8  N01  H7   single    0.890  0.020  1.040
 BS8  N03  H8   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
 BS8  H1   C10  N09  117.99  3.000
 BS8  H1   C10  C11  120.09  3.000
 BS8  N09  C10  C11  121.92  3.000
 BS8  H2   C13  C14  119.42  3.000
 BS8  H2   C13  C05  120.13  3.000
 BS8  C14  C13  C05  120.44  3.000
 BS8  N17  C02  N03  113.19  3.000
 BS8  N17  C02  N01  125.19  3.000
 BS8  N03  C02  N01  121.58  3.000
 BS8  N03  C04  C16  104.51  3.000
 BS8  N03  C04  C05  134.77  3.000
 BS8  C16  C04  C05  120.70  3.000
 BS8  C06  C05  C04  124.12  3.000
 BS8  C04  C05  C13  114.89  3.000
 BS8  C06  C05  C13  120.98  3.000
 BS8  C11  C06  C07  115.72  3.000
 BS8  C07  C06  C05  121.60  3.000
 BS8  C11  C06  C05  122.66  3.000
 BS8  H3   C07  C08  120.06  3.000
 BS8  H3   C07  C06  120.28  3.000
 BS8  C08  C07  C06  119.66  3.000
 BS8  H4   C08  N09  116.79  3.000
 BS8  H4   C08  C07  119.94  3.000
 BS8  N09  C08  C07  123.27  3.000
 BS8  F12  C11  C06  119.72  3.000
 BS8  C06  C11  C10  121.36  3.000
 BS8  F12  C11  C10  118.92  3.000
 BS8  H5   C14  N15  116.30  3.000
 BS8  H5   C14  C13  119.20  3.000
 BS8  N15  C14  C13  124.50  3.000
 BS8  N17  C16  N15  125.81  3.000
 BS8  N17  C16  C04  110.47  3.000
 BS8  N15  C16  C04  123.72  3.000
 BS8  H8   N03  C04  127.53  3.000
 BS8  H8   N03  C02  125.44  3.000
 BS8  C04  N03  C02  106.93  3.000
 BS8  C08  N09  C10  118.06  3.000
 BS8  C16  N15  C14  115.76  3.000
 BS8  C16  N17  C02  104.89  3.000
 BS8  H7   N01  H6   115.44  3.000
 BS8  H7   N01  C02  116.86  3.000
 BS8  H6   N01  C02  119.52  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
 BS8  CONST_01  C05  C06  C11  C10  180.00  0.0  0
 BS8  CONST_02  C07  C06  C11  C10    0.00  0.0  0
 BS8  CONST_03  C07  C08  N09  C10    0.00  0.0  0
 BS8  CONST_04  C16  N15  C14  C13    0.00  0.0  0
 BS8  CONST_07  C16  C04  C05  C13    0.00  0.0  0
 BS8  CONST_08  N03  C04  C05  C13  180.00  0.0  0
 BS8  CONST_09  C05  C04  N03  C02  180.00  0.0  0
 BS8  CONST_10  C16  C04  N03  C02    0.00  0.0  0
 BS8  CONST_11  N15  C16  N17  C02  180.00  0.0  0
 BS8  CONST_12  C04  C16  N17  C02    0.00  0.0  0
 BS8  CONST_13  C14  C13  C05  C04    0.00  0.0  0
 BS8  CONST_16  C14  N15  C16  C04    0.00  0.0  0
 BS8  CONST_17  N17  C02  N03  C04    0.00  0.0  0
 BS8  CONST_18  N15  C14  C13  C05    0.00  0.0  0
 BS8  CONST_19  C08  C07  C06  C05  180.00  0.0  0
 BS8  CONST_20  N15  C16  C04  C05    0.00  0.0  0
 BS8  CONST_21  N17  C16  C04  C05  180.00  0.0  0
 BS8  CONST_22  N09  C10  C11  C06    0.00  0.0  0
 BS8  CONST_23  C14  C13  C05  C06  180.00  0.0  0
 BS8  CONST_24  C16  C04  C05  C06  180.00  0.0  0
 BS8  CONST_25  N03  C04  C05  C06    0.00  0.0  0
 BS8  CONST_26  N09  C08  C07  C06    0.00  0.0  0
 BS8  CONST_27  C11  C10  N09  C08    0.00  0.0  0
 BS8  CONST_28  C11  C06  C07  C08    0.00  0.0  0
 BS8  CONST_29  N17  C16  N15  C14  180.00  0.0  0
 BS8  CONST_30  N03  C02  N17  C16    0.00  0.0  0
 BS8  CONST_31  N15  C16  C04  N03  180.00  0.0  0
 BS8  CONST_32  N17  C16  C04  N03    0.00  0.0  0
 BS8  CONST_33  N01  C02  N03  C04  180.00  0.0  0
 BS8  CONST_34  F12  C11  C06  C05    0.00  0.0  0
 BS8  CONST_35  F12  C11  C06  C07  180.00  0.0  0
 BS8  CONST_36  N01  C02  N17  C16  180.00  0.0  0
 BS8  CONST_37  N09  C10  C11  F12  180.00  0.0  0
 BS8  CONST_38  H4   C08  N09  C10  180.00  0.0  0
 BS8  CONST_39  H2   C13  C05  C04  180.00  0.0  0
 BS8  CONST_40  H5   C14  C13  C05  180.00  0.0  0
 BS8  CONST_41  H3   C07  C06  C05    0.00  0.0  0
 BS8  CONST_42  H8   N03  C04  C05    0.00  0.0  0
 BS8  CONST_43  H1   C10  C11  C06  180.00  0.0  0
 BS8  CONST_45  H7   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
 BS8  plan-1  C10  0.020
 BS8  plan-1  C05  0.020
 BS8  plan-1  C06  0.020
 BS8  plan-1  C07  0.020
 BS8  plan-1  C08  0.020
 BS8  plan-1  C11  0.020
 BS8  plan-1  F12  0.020
 BS8  plan-1  N09  0.020
 BS8  plan-1  H1   0.020
 BS8  plan-1  H3   0.020
 BS8  plan-1  H4   0.020
 BS8  plan-2  C13  0.020
 BS8  plan-2  C02  0.020
 BS8  plan-2  C04  0.020
 BS8  plan-2  C05  0.020
 BS8  plan-2  C06  0.020
 BS8  plan-2  C14  0.020
 BS8  plan-2  C16  0.020
 BS8  plan-2  N03  0.020
 BS8  plan-2  N15  0.020
 BS8  plan-2  N17  0.020
 BS8  plan-2  H2   0.020
 BS8  plan-2  H5   0.020
 BS8  plan-2  H8   0.020
 BS8  plan-2  N01  0.020
 BS8  plan-3  C02  0.020
 BS8  plan-3  H6   0.020
 BS8  plan-3  H7   0.020
 BS8  plan-3  N01  0.020

