# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 23:38:35 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C=O)c(OCc2cccn3ccnc23)cn1
#
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
 86M  86M  5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde  ligand  34  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_86M
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
 86M  C10   C  CR16  0  -0.389  -3.6371  -2.0034   0.0122
 86M  C11   C  CR16  0   0.030  -4.7005  -1.1648   0.0099
 86M  C12   C  CR15  0  -0.124  -5.3494   1.2352  -0.0002
 86M  C13   C  CR15  0  -0.202  -4.5607   2.3535  -0.0050
 86M  C14   C  CR56  0   0.524  -3.2019   0.7176  -0.0008
 86M  C15   C  CR16  0  -0.183   1.9942   1.1504  -0.0011
 86M  C1    C  CH3   0  -0.417   5.8530   2.1994   0.0019
 86M  C2    C  CR6   0   0.532   4.1913   0.5233   0.0069
 86M  C3    C  CR16  0  -0.411   3.8454  -0.8310   0.0128
 86M  C4    C  CR6   0  -0.013   2.5097  -1.1806   0.0109
 86M  C5    C  C1    0   0.133   2.2123  -2.6296   0.0194
 86M  C6    C  CR6   0   0.327   1.5382  -0.1593   0.0032
 86M  O2    O  O2    0  -0.458   0.2475  -0.5131   0.0008
 86M  C8    C  CR6   0  -0.110  -2.0837  -0.1505   0.0010
 86M  C9    C  CR16  0  -0.212  -2.3104  -1.4959   0.0071
 86M  N1    N  N     0  -0.507  -4.4737   0.1811   0.0027
 86M  N2    N  N     0  -0.476  -3.2412   2.0364  -0.0055
 86M  N3    N  N     0  -0.439   3.2879   1.4720   0.0007
 86M  C10A  H  HCR6  0   0.280  -3.8091  -3.0696   0.0180
 86M  C11A  H  HCR6  0   0.309  -5.7307  -1.4876   0.0141
 86M  C12A  H  HCR5  0   0.298  -6.4168   1.0965   0.0021
 86M  C13A  H  HCR5  0   0.258  -4.8959   3.3795  -0.0073
 86M  C15A  H  HCR6  0   0.292   1.3080   1.9877  -0.0060
 86M  HC1A  H  HCH3  0   0.247   6.9396   2.2224   0.0018
 86M  HC1C  H  HCH3  0   0.229   5.4819   2.7125  -0.8866
 86M  HC1B  H  HCH3  0   0.229   5.4818   2.7202   0.8860
 86M  HC3A  H  HCR6  0   0.292   4.6131  -1.5950   0.0194
 86M  HC5B  H  H     0   0.207   3.1241  -3.2526   0.0260
 86M  HC7B  H  HCH2  0   0.254  -0.6349   1.1479   0.8732
 86M  HC7A  H  HCH2  0   0.254  -0.6370   1.1378  -0.8887
 86M  HC9A  H  HCR6  0   0.277  -1.4854  -2.1940   0.0095
 86M  O3    O  O     0  -0.353   1.1198  -3.1378   0.0197
 86M  C7    C  CH2   0  -0.204  -0.7350   0.4968  -0.0038
 86M  O1    O  O2    0  -0.476   5.4922   0.8264   0.0080

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
 86M  C10  C11   aromatic  1.354  0.020  1.354
 86M  C10  C9    aromatic  1.420  0.020  1.420
 86M  C11  N1    aromatic  1.365  0.020  1.365
 86M  C9   C8    aromatic  1.364  0.020  1.364
 86M  C15  N3    aromatic  1.333  0.020  1.333
 86M  C15  C6    aromatic  1.387  0.020  1.387
 86M  N3   C2    aromatic  1.310  0.020  1.310
 86M  N1   C14   aromatic  1.380  0.020  1.380
 86M  N1   C12   aromatic  1.370  0.020  1.370
 86M  O2   C6    single    1.338  0.020  1.338
 86M  O2   C7    single    1.409  0.020  1.409
 86M  C8   C14   aromatic  1.416  0.020  1.416
 86M  C8   C7    single    1.496  0.020  1.496
 86M  C6   C4    aromatic  1.410  0.020  1.410
 86M  C14  N2    aromatic  1.319  0.020  1.319
 86M  C12  C13   aromatic  1.368  0.020  1.368
 86M  C2   O1    single    1.336  0.020  1.336
 86M  C2   C3    aromatic  1.398  0.020  1.398
 86M  O1   C1    single    1.420  0.020  1.420
 86M  C4   C3    aromatic  1.381  0.020  1.381
 86M  C4   C5    single    1.479  0.020  1.479
 86M  N2   C13   aromatic  1.357  0.020  1.357
 86M  C10  C10A  single    0.930  0.020  1.080
 86M  C11  C11A  single    0.930  0.020  1.080
 86M  C12  C12A  single    0.930  0.020  1.080
 86M  C13  C13A  single    0.930  0.020  1.080
 86M  C15  C15A  single    0.930  0.020  1.080
 86M  C1   HC1A  single    0.970  0.020  1.090
 86M  C1   HC1C  single    0.970  0.020  1.090
 86M  C1   HC1B  single    0.970  0.020  1.090
 86M  C3   HC3A  single    0.930  0.020  1.080
 86M  C5   HC5B  single    0.930  0.020  1.080
 86M  C7   HC7B  single    0.970  0.020  1.090
 86M  C7   HC7A  single    0.970  0.020  1.090
 86M  C9   HC9A  single    0.930  0.020  1.080
 86M  C5   O3    double    1.205  0.020  1.205

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
 86M  C10A  C10  C9    120.09  3.000
 86M  C10A  C10  C11   119.10  3.000
 86M  C9    C10  C11   120.81  3.000
 86M  C11A  C11  N1    116.96  3.000
 86M  C11A  C11  C10   124.34  3.000
 86M  N1    C11  C10   118.69  3.000
 86M  C12A  C12  N1    122.31  3.000
 86M  C12A  C12  C13   132.60  3.000
 86M  N1    C12  C13   105.09  3.000
 86M  C13A  C13  N2    121.61  3.000
 86M  C13A  C13  C12   126.71  3.000
 86M  N2    C13  C12   111.68  3.000
 86M  N2    C14  N1    111.16  3.000
 86M  N2    C14  C8    129.53  3.000
 86M  N1    C14  C8    119.30  3.000
 86M  C15A  C15  N3    115.37  3.000
 86M  C15A  C15  C6    121.47  3.000
 86M  N3    C15  C6    123.16  3.000
 86M  HC1B  C1   HC1C  108.65  3.000
 86M  HC1B  C1   HC1A  109.28  3.000
 86M  HC1C  C1   HC1A  109.26  3.000
 86M  HC1B  C1   O1    111.82  3.000
 86M  HC1C  C1   O1    111.83  3.000
 86M  HC1A  C1   O1    105.93  3.000
 86M  N3    C2   C3    122.07  3.000
 86M  C3    C2   O1    117.44  3.000
 86M  N3    C2   O1    120.49  3.000
 86M  HC3A  C3   C4    120.47  3.000
 86M  HC3A  C3   C2    120.54  3.000
 86M  C4    C3   C2    118.99  3.000
 86M  C6    C4   C5    124.83  3.000
 86M  C5    C4   C3    116.26  3.000
 86M  C6    C4   C3    118.90  3.000
 86M  O3    C5   HC5B  120.71  3.000
 86M  O3    C5   C4    126.54  3.000
 86M  HC5B  C5   C4    112.75  3.000
 86M  O2    C6   C4    118.24  3.000
 86M  C4    C6   C15   117.24  3.000
 86M  O2    C6   C15   124.52  3.000
 86M  C7    O2   C6    118.89  3.000
 86M  C9    C8   C7    125.21  3.000
 86M  C7    C8   C14   116.54  3.000
 86M  C9    C8   C14   118.26  3.000
 86M  HC9A  C9   C8    120.67  3.000
 86M  HC9A  C9   C10   118.84  3.000
 86M  C8    C9   C10   120.50  3.000
 86M  C14   N1   C12   106.84  3.000
 86M  C12   N1   C11   130.72  3.000
 86M  C14   N1   C11   122.44  3.000
 86M  C14   N2   C13   105.22  3.000
 86M  C2    N3   C15   119.64  3.000
 86M  HC7A  C7   HC7B  106.85  3.000
 86M  HC7A  C7   C8    109.64  3.000
 86M  HC7B  C7   C8    109.67  3.000
 86M  HC7A  C7   O2    111.05  3.000
 86M  HC7B  C7   O2    111.05  3.000
 86M  C8    C7   O2    108.57  3.000
 86M  C2    O1   C1    117.84  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
 86M  CONST_01  C14   N1   C11  C10     0.00   0.0  0
 86M  CONST_02  C12   N1   C11  C10   180.00   0.0  0
 86M  CONST_03  C14   C8   C9   C10     0.00   0.0  0
 86M  CONST_04  C8    C9   C10  C11     0.00   0.0  0
 86M  CONST_05  C8    C14  N1   C11     0.00   0.0  0
 86M  CONST_06  N2    C14  N1   C11   180.00   0.0  0
 86M  CONST_07  C13   C12  N1   C11   180.00   0.0  0
 86M  CONST_08  C8    C14  N1   C12   180.00   0.0  0
 86M  CONST_09  N2    C14  N1   C12     0.00   0.0  0
 86M  CONST_10  C14   N2   C13  C12     0.00   0.0  0
 86M  CONST_11  C14   N1   C12  C13     0.00   0.0  0
 86M  CONST_12  N1    C14  N2   C13     0.00   0.0  0
 86M  CONST_13  C8    C14  N2   C13   180.00   0.0  0
 86M  CONST_14  C3    C2   N3   C15     0.00   0.0  0
 86M  CONST_15  C3    C4   C6   C15     0.00   0.0  0
 86M  CONST_16  C6    C15  N3   C2      0.00   0.0  0
 86M  CONST_17  C6    C4   C3   C2      0.00   0.0  0
 86M  CONST_18  N3    C15  C6   C4      0.00   0.0  0
 86M  CONST_19  N3    C2   C3   C4      0.00   0.0  0
 86M  CONST_20  N1    C11  C10  C9      0.00   0.0  0
 86M  CONST_21  N1    C14  C8   C9      0.00   0.0  0
 86M  CONST_22  N2    C14  C8   C9    180.00   0.0  0
 86M  CONST_23  N2    C13  C12  N1      0.00   0.0  0
 86M  CONST_24  C7    C8   C9   C10   180.00   0.0  0
 86M  CONST_25  O1    C2   N3   C15   180.00   0.0  0
 86M  CONST_26  C5    C4   C6   C15   180.00   0.0  0
 86M  CONST_27  C4    C3   C2   O1    180.00   0.0  0
 86M  CONST_28  C5    C4   C3   C2    180.00   0.0  0
 86M  CONST_29  O2    C6   C4   C3    180.00   0.0  0
 86M  CONST_30  N3    C15  C6   O2    180.00   0.0  0
 86M  CONST_31  N1    C14  C8   C7    180.00   0.0  0
 86M  CONST_32  N2    C14  C8   C7      0.00   0.0  0
 86M  CONST_33  HC9A  C9   C10  C11   180.00   0.0  0
 86M  CONST_34  C12A  C12  N1   C11     0.00   0.0  0
 86M  CONST_35  C11A  C11  N1   C12     0.00   0.0  0
 86M  CONST_36  C13A  C13  N2   C14   180.00   0.0  0
 86M  CONST_37  C15A  C15  N3   C2    180.00   0.0  0
 86M  CONST_38  HC3A  C3   C4   C6    180.00   0.0  0
 86M  CONST_39  C10A  C10  C9   C8    180.00   0.0  0
 86M  Var_01    O2    C7   C8   C14   179.91  30.0  2
 86M  Var_02    N3    C2   O1   C1     -0.01  30.0  1
 86M  Var_03    O3    C5   C4   C3    179.98  30.0  2
 86M  Var_04    C8    C7   O2   C6   -179.73  30.0  3
 86M  Var_05    HC1A  C1   O1   C2   -179.88  30.0  3

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
 86M  plan-1  C15   0.020
 86M  plan-1  C2    0.020
 86M  plan-1  C3    0.020
 86M  plan-1  C4    0.020
 86M  plan-1  C5    0.020
 86M  plan-1  C6    0.020
 86M  plan-1  O2    0.020
 86M  plan-1  N3    0.020
 86M  plan-1  C15A  0.020
 86M  plan-1  HC3A  0.020
 86M  plan-1  O1    0.020
 86M  plan-2  C10   0.020
 86M  plan-2  C11   0.020
 86M  plan-2  C12   0.020
 86M  plan-2  C13   0.020
 86M  plan-2  C14   0.020
 86M  plan-2  C8    0.020
 86M  plan-2  C9    0.020
 86M  plan-2  N1    0.020
 86M  plan-2  N2    0.020
 86M  plan-2  C10A  0.020
 86M  plan-2  C11A  0.020
 86M  plan-2  C12A  0.020
 86M  plan-2  C13A  0.020
 86M  plan-2  HC9A  0.020
 86M  plan-2  C7    0.020
 86M  plan-3  C4    0.020
 86M  plan-3  C5    0.020
 86M  plan-3  HC5B  0.020
 86M  plan-3  O3    0.020

