# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 22:48:08 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc2ccc(F)cn2c1N
#
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
 86J  86J  6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine  ligand  20  12  .  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_86J
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
 86J  C11   C  CR5   0   0.329   1.3515  -0.8107   0.0069
 86J  C01   C  CH3   0  -0.739   3.6423   0.3332   0.0617
 86J  C02   C  CR5   0   0.137   2.1549   0.3102   0.0378
 86J  N03   N  N     0  -0.498   1.4144   1.4460   0.0272
 86J  C04   C  CR56  0   0.514   0.1530   1.0552   0.0003
 86J  C05   C  CR16  0  -0.376  -1.0434   1.7987  -0.0037
 86J  C06   C  CR16  0  -0.317  -2.2430   1.1490  -0.0361
 86J  C07   C  CR6   0   0.397  -2.2540  -0.2621  -0.0667
 86J  F08   F  F     0  -0.307  -3.4377  -0.8914  -0.1068
 86J  C09   C  CR16  0  -0.143  -1.1183  -0.9982  -0.0583
 86J  N10   N  N     0  -0.506   0.0659  -0.3239  -0.0209
 86J  N12   N  NH2   0  -0.870   1.5840  -2.1821  -0.0326
 86J  H011  H  HCH3  0   0.248   4.0517   0.6725  -0.8917
 86J  H012  H  HCH3  0   0.247   4.0092   1.0121   0.8320
 86J  H013  H  HCH3  0   0.238   4.0500  -0.6564   0.2637
 86J  H051  H  HCR6  0   0.286  -0.9889   2.8778   0.0178
 86J  H061  H  HCR6  0   0.293  -3.1755   1.6968  -0.0387
 86J  H091  H  HCR6  0   0.313  -1.0820  -2.0774  -0.0817
 86J  H122  H  HNH2  0   0.376   1.7934  -2.5772   0.8754
 86J  H121  H  HNH2  0   0.377   2.3295  -2.4295  -0.6673

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
 86J  N12  C11   single    1.392  0.020  1.392
 86J  C11  N10   aromatic  1.375  0.020  1.375
 86J  C11  C02   aromatic  1.379  0.020  1.379
 86J  C09  N10   aromatic  1.363  0.020  1.363
 86J  C09  C07   aromatic  1.353  0.020  1.353
 86J  F08  C07   single    1.341  0.020  1.341
 86J  N10  C04   aromatic  1.382  0.020  1.382
 86J  C01  C02   single    1.488  0.020  1.488
 86J  C07  C06   aromatic  1.411  0.020  1.411
 86J  C02  N03   aromatic  1.356  0.020  1.356
 86J  C04  N03   aromatic  1.321  0.020  1.321
 86J  C04  C05   aromatic  1.409  0.020  1.409
 86J  C06  C05   aromatic  1.365  0.020  1.365
 86J  C01  H011  single    0.970  0.020  1.090
 86J  C01  H012  single    0.970  0.020  1.090
 86J  C01  H013  single    0.970  0.020  1.090
 86J  C05  H051  single    0.930  0.020  1.080
 86J  C06  H061  single    0.930  0.020  1.080
 86J  C09  H091  single    0.930  0.020  1.080
 86J  N12  H122  single    0.890  0.020  1.040
 86J  N12  H121  single    0.890  0.020  1.040

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
 86J  N12   C11  N10   120.30  3.000
 86J  N10   C11  C02   104.91  3.000
 86J  N12   C11  C02   134.76  3.000
 86J  H013  C01  H012  107.98  3.000
 86J  H013  C01  H011  107.70  3.000
 86J  H012  C01  H011  107.30  3.000
 86J  H013  C01  C02   111.29  3.000
 86J  H012  C01  C02   110.94  3.000
 86J  H011  C01  C02   111.45  3.000
 86J  N03   C02  C01   122.22  3.000
 86J  N03   C02  C11   111.25  3.000
 86J  C01   C02  C11   126.53  3.000
 86J  C04   N03  C02   105.89  3.000
 86J  N10   C04  C05   118.24  3.000
 86J  C05   C04  N03   130.92  3.000
 86J  N10   C04  N03   110.84  3.000
 86J  H051  C05  C06   121.34  3.000
 86J  H051  C05  C04   118.96  3.000
 86J  C06   C05  C04   119.70  3.000
 86J  H061  C06  C07   119.97  3.000
 86J  H061  C06  C05   121.12  3.000
 86J  C07   C06  C05   118.91  3.000
 86J  C09   C07  F08   119.05  3.000
 86J  F08   C07  C06   118.47  3.000
 86J  C09   C07  C06   122.48  3.000
 86J  H091  C09  N10   117.75  3.000
 86J  H091  C09  C07   124.86  3.000
 86J  N10   C09  C07   117.39  3.000
 86J  C09   N10  C04   123.28  3.000
 86J  C04   N10  C11   107.10  3.000
 86J  C09   N10  C11   129.62  3.000
 86J  H121  N12  H122  108.39  3.000
 86J  H121  N12  C11   112.49  3.000
 86J  H122  N12  C11   113.19  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
 86J  CONST_01  C07   C09  N10  C11  180.00   0.0  0
 86J  CONST_02  N03   C04  N10  C11    0.00   0.0  0
 86J  CONST_03  C05   C04  N10  C11  180.00   0.0  0
 86J  CONST_04  C04   N03  C02  C11    0.00   0.0  0
 86J  CONST_05  C09   N10  C11  C02  180.00   0.0  0
 86J  CONST_06  C04   N10  C11  C02    0.00   0.0  0
 86J  CONST_07  N10   C04  N03  C02    0.00   0.0  0
 86J  CONST_08  C05   C04  N03  C02  180.00   0.0  0
 86J  CONST_09  N10   C11  C02  N03    0.00   0.0  0
 86J  CONST_10  C09   N10  C04  N03  180.00   0.0  0
 86J  CONST_11  C06   C05  C04  N03  180.00   0.0  0
 86J  CONST_12  C07   C09  N10  C04    0.00   0.0  0
 86J  CONST_13  C07   C06  C05  C04    0.00   0.0  0
 86J  CONST_14  C09   N10  C04  C05    0.00   0.0  0
 86J  CONST_15  C09   C07  C06  C05    0.00   0.0  0
 86J  CONST_16  N10   C09  C07  C06    0.00   0.0  0
 86J  CONST_17  N10   C04  C05  C06    0.00   0.0  0
 86J  CONST_18  N10   C11  C02  C01  180.00   0.0  0
 86J  CONST_19  C04   N03  C02  C01  180.00   0.0  0
 86J  CONST_20  N12   C11  C02  N03  180.00   0.0  0
 86J  CONST_21  N12   C11  N10  C04  180.00   0.0  0
 86J  CONST_22  F08   C07  C06  C05  180.00   0.0  0
 86J  CONST_23  N10   C09  C07  F08  180.00   0.0  0
 86J  CONST_24  N12   C11  N10  C09    0.00   0.0  0
 86J  CONST_25  H091  C09  N10  C11    0.00   0.0  0
 86J  CONST_26  H051  C05  C04  N03    0.00   0.0  0
 86J  CONST_27  H061  C06  C05  C04  180.00   0.0  0
 86J  Var_01    H011  C01  C02  C11  108.21  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
 86J  plan-1  C11   0.020
 86J  plan-1  C01   0.020
 86J  plan-1  C02   0.020
 86J  plan-1  N03   0.020
 86J  plan-1  C04   0.020
 86J  plan-1  C05   0.020
 86J  plan-1  C06   0.020
 86J  plan-1  C07   0.020
 86J  plan-1  F08   0.020
 86J  plan-1  C09   0.020
 86J  plan-1  N10   0.020
 86J  plan-1  N12   0.020
 86J  plan-1  H051  0.020
 86J  plan-1  H061  0.020
 86J  plan-1  H091  0.020
 86J  plan-2  C11   0.020
 86J  plan-2  N12   0.020
 86J  plan-2  H122  0.020
 86J  plan-2  H121  0.020

