# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 17:07:21 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: imidazo[1,2-a]pyridin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2nccn2c1
#
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
 1LY  1LY  imidazo[1,2-a]pyridin-6-amine  ligand  17  10  .  2021-08-03  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1LY
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
 1LY  CAC  C  CR16  0  -0.214   1.5371   1.2034   0.0832
 1LY  CAD  C  CR16  0  -0.376   0.2574   1.6606   0.0394
 1LY  CAI  C  CR56  0   0.500  -0.8106   0.7410  -0.0017
 1LY  NAG  N  N     0  -0.484  -2.1215   0.9351  -0.0405
 1LY  CAB  C  CR15  0  -0.210  -2.6597  -0.3040  -0.0671
 1LY  CAE  C  CR15  0  -0.135  -1.6921  -1.2787  -0.0454
 1LY  NAJ  N  N     0  -0.487  -0.5053  -0.6023  -0.0029
 1LY  CAF  C  CR16  0  -0.063   0.7806  -1.0776   0.0249
 1LY  CAH  C  CR6   0   0.174   1.8228  -0.1973   0.0783
 1LY  NAA  N  NH2   0  -0.859   3.1379  -0.6162   0.1888
 1LY  H1   H  HCR6  0   0.277   2.3609   1.9046   0.1243
 1LY  H2   H  HCR6  0   0.278   0.0378   2.7192   0.0402
 1LY  H3   H  HCR5  0   0.252  -3.7278  -0.4590  -0.1003
 1LY  H4   H  HCR5  0   0.292  -1.7440  -2.3539  -0.0558
 1LY  H5   H  HCR6  0   0.296   0.9010  -2.1511   0.0133
 1LY  H6   H  HNH2  0   0.381   3.8068  -0.0027  -0.2502
 1LY  H7   H  HNH2  0   0.377   3.3041  -1.5730  -0.0818

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
 1LY  CAB  NAG  aromatic  1.351  0.020  1.351
 1LY  CAB  CAE  aromatic  1.374  0.020  1.374
 1LY  NAG  CAI  aromatic  1.326  0.020  1.326
 1LY  CAE  NAJ  aromatic  1.367  0.020  1.367
 1LY  CAI  NAJ  aromatic  1.378  0.020  1.378
 1LY  CAI  CAD  aromatic  1.410  0.020  1.410
 1LY  NAJ  CAF  aromatic  1.371  0.020  1.371
 1LY  CAD  CAC  aromatic  1.360  0.020  1.360
 1LY  CAF  CAH  aromatic  1.365  0.020  1.365
 1LY  CAC  CAH  aromatic  1.430  0.020  1.430
 1LY  CAH  NAA  single    1.385  0.020  1.385
 1LY  CAC  H1   single    0.930  0.020  1.080
 1LY  CAD  H2   single    0.930  0.020  1.080
 1LY  CAB  H3   single    0.930  0.020  1.080
 1LY  CAE  H4   single    0.930  0.020  1.080
 1LY  CAF  H5   single    0.930  0.020  1.080
 1LY  NAA  H6   single    0.890  0.020  1.040
 1LY  NAA  H7   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
 1LY  H1   CAC  CAH  118.86  3.000
 1LY  H1   CAC  CAD  119.97  3.000
 1LY  CAH  CAC  CAD  121.16  3.000
 1LY  H2   CAD  CAI  118.99  3.000
 1LY  H2   CAD  CAC  121.37  3.000
 1LY  CAI  CAD  CAC  119.64  3.000
 1LY  NAJ  CAI  NAG  111.22  3.000
 1LY  NAJ  CAI  CAD  117.91  3.000
 1LY  NAG  CAI  CAD  130.87  3.000
 1LY  CAB  NAG  CAI  105.08  3.000
 1LY  H3   CAB  CAE  126.54  3.000
 1LY  H3   CAB  NAG  121.75  3.000
 1LY  CAE  CAB  NAG  111.70  3.000
 1LY  H4   CAE  NAJ  122.44  3.000
 1LY  H4   CAE  CAB  132.42  3.000
 1LY  NAJ  CAE  CAB  105.13  3.000
 1LY  CAF  NAJ  CAE  130.05  3.000
 1LY  CAF  NAJ  CAI  123.08  3.000
 1LY  CAE  NAJ  CAI  106.87  3.000
 1LY  H5   CAF  CAH  123.78  3.000
 1LY  H5   CAF  NAJ  116.66  3.000
 1LY  CAH  CAF  NAJ  119.55  3.000
 1LY  NAA  CAH  CAF  122.22  3.000
 1LY  NAA  CAH  CAC  119.07  3.000
 1LY  CAF  CAH  CAC  118.64  3.000
 1LY  H7   NAA  H6   110.57  3.000
 1LY  H7   NAA  CAH  114.98  3.000
 1LY  H6   NAA  CAH  114.28  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
 1LY  CONST_01  NAG  CAI  CAD  CAC  180.00  0.0  0
 1LY  CONST_02  NAJ  CAI  CAD  CAC    0.00  0.0  0
 1LY  CONST_03  NAJ  CAF  CAH  CAC    0.00  0.0  0
 1LY  CONST_04  CAB  NAG  CAI  CAD  180.00  0.0  0
 1LY  CONST_05  CAE  NAJ  CAI  CAD  180.00  0.0  0
 1LY  CONST_06  CAF  NAJ  CAI  CAD    0.00  0.0  0
 1LY  CONST_07  CAF  CAH  CAC  CAD    0.00  0.0  0
 1LY  CONST_08  CAE  CAB  NAG  CAI    0.00  0.0  0
 1LY  CONST_09  CAB  CAE  NAJ  CAI    0.00  0.0  0
 1LY  CONST_10  CAH  CAF  NAJ  CAI    0.00  0.0  0
 1LY  CONST_11  CAH  CAC  CAD  CAI    0.00  0.0  0
 1LY  CONST_12  NAJ  CAE  CAB  NAG    0.00  0.0  0
 1LY  CONST_13  CAE  NAJ  CAI  NAG    0.00  0.0  0
 1LY  CONST_14  CAF  NAJ  CAI  NAG  180.00  0.0  0
 1LY  CONST_15  NAJ  CAI  NAG  CAB    0.00  0.0  0
 1LY  CONST_16  CAF  NAJ  CAE  CAB  180.00  0.0  0
 1LY  CONST_17  CAH  CAF  NAJ  CAE  180.00  0.0  0
 1LY  CONST_18  NAA  CAH  CAC  CAD  180.00  0.0  0
 1LY  CONST_19  NAA  CAH  CAF  NAJ  180.00  0.0  0
 1LY  CONST_20  H5   CAF  CAH  CAC  180.00  0.0  0
 1LY  CONST_21  H3   CAB  NAG  CAI  180.00  0.0  0
 1LY  CONST_22  H4   CAE  NAJ  CAI  180.00  0.0  0
 1LY  CONST_23  H1   CAC  CAD  CAI  180.00  0.0  0
 1LY  CONST_24  H2   CAD  CAI  NAG    0.00  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
 1LY  plan-1  CAC  0.020
 1LY  plan-1  CAD  0.020
 1LY  plan-1  CAI  0.020
 1LY  plan-1  NAG  0.020
 1LY  plan-1  CAB  0.020
 1LY  plan-1  CAE  0.020
 1LY  plan-1  NAJ  0.020
 1LY  plan-1  CAF  0.020
 1LY  plan-1  CAH  0.020
 1LY  plan-1  NAA  0.020
 1LY  plan-1  H1   0.020
 1LY  plan-1  H2   0.020
 1LY  plan-1  H3   0.020
 1LY  plan-1  H4   0.020
 1LY  plan-1  H5   0.020
 1LY  plan-2  CAH  0.020
 1LY  plan-2  NAA  0.020
 1LY  plan-2  H6   0.020
 1LY  plan-2  H7   0.020

