# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 23:47:41 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 4-{7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1ccn2c(c1)nc(c3ccc(F)cc3)c2c4ccnc(N)n4
#
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
 1TR  1TR  4-{7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine  ligand  46  27  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1TR
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
 1TR  C4   C  CR6   0   0.202  -0.9433  -1.6295  -0.0117
 1TR  C5   C  CR16  0  -0.402  -0.6623  -2.8055  -0.7042
 1TR  C6   C  CR16  0  -0.018  -1.4718  -3.8905  -0.4104
 1TR  N1   N  N     0  -0.453  -2.4700  -3.8406   0.4531
 1TR  N3   N  N     0  -0.462  -1.9358  -1.5584   0.8669
 1TR  CAV  C  CR16  0  -0.279  -2.2381   2.6924   0.1410
 1TR  CAW  C  CR16  0  -0.402  -3.5170   3.2279   0.1261
 1TR  CAX  C  CR6   0   0.518  -4.5323   2.4940  -0.4552
 1TR  FAY  F  F     0  -0.314  -5.7751   3.0012  -0.4731
 1TR  CAZ  C  CR16  0  -0.402  -4.3083   1.2554  -1.0258
 1TR  CBA  C  CR16  0  -0.278  -3.0250   0.7341  -0.9993
 1TR  CAU  C  CR6   0   0.013  -1.9761   1.4370  -0.4073
 1TR  CAI  C  CR5   0   0.098  -0.6075   0.9120  -0.3808
 1TR  NAH  N  N     0  -0.483   0.4449   1.7440  -0.5459
 1TR  CAG  C  CR56  0   0.561   1.5231   0.9830  -0.5045
 1TR  CAF  C  CR16  0  -0.480   2.8826   1.3399  -0.6014
 1TR  CAE  C  CR6   0   0.204   3.8468   0.3813  -0.4893
 1TR  CAD  C  CH2   0  -0.334   5.3084   0.7075  -0.6063
 1TR  NAB  N  NT    0  -0.402   6.0575   0.2388   0.5420
 1TR  CAC  C  CH3   0  -0.521   7.4827   0.2936   0.2966
 1TR  CAA  C  CH3   0  -0.520   5.7063   0.9650   1.7443
 1TR  CAM  C  CR16  0  -0.418   3.4521  -0.9651  -0.2564
 1TR  CAL  C  CR16  0   0.043   2.1442  -1.3074  -0.1763
 1TR  NAK  N  N     0  -0.581   1.1869  -0.3434  -0.3224
 1TR  CAJ  C  CR5   0   0.283  -0.1892  -0.4002  -0.2349
 1TR  C2   C  CR6   0   0.544  -2.6717  -2.6571   1.0502
 1TR  NAQ  N  NH2   0  -0.825  -3.7120  -2.5652   1.8956
 1TR  H1   H  HCR6  0   0.281   0.1095  -2.8723  -1.4563
 1TR  H2   H  HCR6  0   0.273  -1.3093  -4.8410  -0.9073
 1TR  H3   H  HCR6  0   0.262  -1.4347   3.2561   0.5961
 1TR  H4   H  HCR6  0   0.281  -3.7184   4.1979   0.5612
 1TR  H5   H  HCR6  0   0.281  -5.1185   0.7091  -1.4903
 1TR  H6   H  HCR6  0   0.258  -2.8448  -0.2239  -1.4673
 1TR  H7   H  HCR6  0   0.276   3.1290   2.3825  -0.7538
 1TR  H8   H  HCH2  0   0.259   5.7033   0.2062  -1.4959
 1TR  H9   H  HCH2  0   0.221   5.4313   1.7903  -0.7762
 1TR  H11  H  HCH3  0   0.194   7.8559   1.3149   0.1225
 1TR  H12  H  HCH3  0   0.235   8.0228  -0.1139   1.1522
 1TR  H13  H  HCH3  0   0.235   7.7371  -0.3088  -0.5765
 1TR  H14  H  HCH3  0   0.238   4.6396   0.8719   1.9509
 1TR  H15  H  HCH3  0   0.236   6.2453   0.5527   2.5977
 1TR  H16  H  HCH3  0   0.195   5.9421   2.0389   1.6805
 1TR  H17  H  HCR6  0   0.274   4.1997  -1.7358  -0.1358
 1TR  H18  H  HCR6  0   0.316   1.8098  -2.3157   0.0109
 1TR  H19  H  HNH2  0   0.398  -4.2012  -3.3977   2.1725
 1TR  H20  H  HNH2  0   0.398  -3.8172  -1.7443   2.4651

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
 1TR  FAY  CAX  single    1.342  0.020  1.342
 1TR  CAX  CAZ  aromatic  1.382  0.020  1.382
 1TR  CAX  CAW  aromatic  1.381  0.020  1.381
 1TR  CAZ  CBA  aromatic  1.385  0.020  1.385
 1TR  CAW  CAV  aromatic  1.387  0.020  1.387
 1TR  C6   C5   aromatic  1.385  0.020  1.385
 1TR  C6   N1   aromatic  1.321  0.020  1.321
 1TR  CBA  CAU  aromatic  1.395  0.020  1.395
 1TR  CAV  CAU  aromatic  1.395  0.020  1.395
 1TR  C5   C4   aromatic  1.393  0.020  1.393
 1TR  N1   C2   aromatic  1.341  0.020  1.341
 1TR  CAU  CAI  single    1.466  0.020  1.466
 1TR  C2   N3   aromatic  1.335  0.020  1.335
 1TR  C2   NAQ  single    1.344  0.020  1.344
 1TR  C4   N3   aromatic  1.327  0.020  1.327
 1TR  C4   CAJ  single    1.459  0.020  1.459
 1TR  CAI  CAJ  aromatic  1.385  0.020  1.385
 1TR  CAI  NAH  aromatic  1.352  0.020  1.352
 1TR  CAJ  NAK  aromatic  1.380  0.020  1.380
 1TR  NAH  CAG  aromatic  1.320  0.020  1.320
 1TR  NAK  CAG  aromatic  1.380  0.020  1.380
 1TR  NAK  CAL  aromatic  1.366  0.020  1.366
 1TR  CAG  CAF  aromatic  1.409  0.020  1.409
 1TR  CAL  CAM  aromatic  1.354  0.020  1.354
 1TR  CAF  CAE  aromatic  1.364  0.020  1.364
 1TR  CAM  CAE  aromatic  1.422  0.020  1.422
 1TR  CAE  CAD  single    1.502  0.020  1.502
 1TR  CAD  NAB  single    1.449  0.020  1.449
 1TR  CAC  NAB  single    1.447  0.020  1.447
 1TR  NAB  CAA  single    1.448  0.020  1.448
 1TR  C5   H1   single    0.930  0.020  1.080
 1TR  C6   H2   single    0.930  0.020  1.080
 1TR  CAV  H3   single    0.930  0.020  1.080
 1TR  CAW  H4   single    0.930  0.020  1.080
 1TR  CAZ  H5   single    0.930  0.020  1.080
 1TR  CBA  H6   single    0.930  0.020  1.080
 1TR  CAF  H7   single    0.930  0.020  1.080
 1TR  CAD  H8   single    0.970  0.020  1.090
 1TR  CAD  H9   single    0.970  0.020  1.090
 1TR  CAC  H11  single    0.970  0.020  1.090
 1TR  CAC  H12  single    0.970  0.020  1.090
 1TR  CAC  H13  single    0.970  0.020  1.090
 1TR  CAA  H14  single    0.970  0.020  1.090
 1TR  CAA  H15  single    0.970  0.020  1.090
 1TR  CAA  H16  single    0.970  0.020  1.090
 1TR  CAM  H17  single    0.930  0.020  1.080
 1TR  CAL  H18  single    0.930  0.020  1.080
 1TR  NAQ  H19  single    0.860  0.020  1.020
 1TR  NAQ  H20  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
 1TR  CAJ  C4   N3   116.26  3.000
 1TR  CAJ  C4   C5   122.05  3.000
 1TR  N3   C4   C5   121.67  3.000
 1TR  H1   C5   C6   121.14  3.000
 1TR  H1   C5   C4   122.86  3.000
 1TR  C6   C5   C4   115.96  3.000
 1TR  H2   C6   N1   116.47  3.000
 1TR  H2   C6   C5   120.11  3.000
 1TR  N1   C6   C5   123.42  3.000
 1TR  C2   N1   C6   115.99  3.000
 1TR  C2   N3   C4   117.32  3.000
 1TR  H3   CAV  CAU  119.66  3.000
 1TR  H3   CAV  CAW  119.22  3.000
 1TR  CAU  CAV  CAW  121.11  3.000
 1TR  H4   CAW  CAX  120.58  3.000
 1TR  H4   CAW  CAV  120.91  3.000
 1TR  CAX  CAW  CAV  118.51  3.000
 1TR  CAZ  CAX  FAY  118.89  3.000
 1TR  CAZ  CAX  CAW  122.07  3.000
 1TR  FAY  CAX  CAW  119.04  3.000
 1TR  H5   CAZ  CBA  120.78  3.000
 1TR  H5   CAZ  CAX  120.56  3.000
 1TR  CBA  CAZ  CAX  118.65  3.000
 1TR  H6   CBA  CAU  120.33  3.000
 1TR  H6   CBA  CAZ  118.65  3.000
 1TR  CAU  CBA  CAZ  121.01  3.000
 1TR  CAI  CAU  CBA  121.96  3.000
 1TR  CAI  CAU  CAV  119.38  3.000
 1TR  CBA  CAU  CAV  118.64  3.000
 1TR  CAJ  CAI  NAH  111.16  3.000
 1TR  NAH  CAI  CAU  120.28  3.000
 1TR  CAJ  CAI  CAU  128.55  3.000
 1TR  CAG  NAH  CAI  106.09  3.000
 1TR  NAK  CAG  CAF  119.18  3.000
 1TR  CAF  CAG  NAH  129.77  3.000
 1TR  NAK  CAG  NAH  111.04  3.000
 1TR  H7   CAF  CAE  121.85  3.000
 1TR  H7   CAF  CAG  118.26  3.000
 1TR  CAE  CAF  CAG  119.89  3.000
 1TR  CAM  CAE  CAD  119.23  3.000
 1TR  CAD  CAE  CAF  121.92  3.000
 1TR  CAM  CAE  CAF  118.85  3.000
 1TR  H9   CAD  H8   106.51  3.000
 1TR  H9   CAD  NAB  112.46  3.000
 1TR  H8   CAD  NAB  108.02  3.000
 1TR  H9   CAD  CAE  109.49  3.000
 1TR  H8   CAD  CAE  108.35  3.000
 1TR  NAB  CAD  CAE  111.78  3.000
 1TR  CAA  NAB  CAC  111.14  3.000
 1TR  CAA  NAB  CAD  111.74  3.000
 1TR  CAC  NAB  CAD  111.25  3.000
 1TR  H13  CAC  H12  107.82  3.000
 1TR  H13  CAC  H11  107.86  3.000
 1TR  H12  CAC  H11  107.62  3.000
 1TR  H13  CAC  NAB  110.15  3.000
 1TR  H12  CAC  NAB  109.90  3.000
 1TR  H11  CAC  NAB  113.31  3.000
 1TR  H16  CAA  H15  107.95  3.000
 1TR  H16  CAA  H14  107.68  3.000
 1TR  H15  CAA  H14  107.63  3.000
 1TR  H16  CAA  NAB  112.90  3.000
 1TR  H15  CAA  NAB  109.90  3.000
 1TR  H14  CAA  NAB  110.59  3.000
 1TR  H17  CAM  CAL  118.78  3.000
 1TR  H17  CAM  CAE  120.10  3.000
 1TR  CAL  CAM  CAE  121.13  3.000
 1TR  H18  CAL  NAK  117.44  3.000
 1TR  H18  CAL  CAM  123.08  3.000
 1TR  NAK  CAL  CAM  119.47  3.000
 1TR  CAJ  NAK  CAL  131.51  3.000
 1TR  CAL  NAK  CAG  121.42  3.000
 1TR  CAJ  NAK  CAG  106.90  3.000
 1TR  NAK  CAJ  CAI  104.80  3.000
 1TR  NAK  CAJ  C4   124.03  3.000
 1TR  CAI  CAJ  C4   131.16  3.000
 1TR  NAQ  C2   N3   117.18  3.000
 1TR  NAQ  C2   N1   117.20  3.000
 1TR  N3   C2   N1   125.62  3.000
 1TR  H20  NAQ  H19  118.03  3.000
 1TR  H20  NAQ  C2   119.58  3.000
 1TR  H19  NAQ  C2   119.59  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
 1TR  CONST_01  N1   C6   C5   C4     0.00   0.0  0
 1TR  CONST_02  N1   C2   N3   C4     0.00   0.0  0
 1TR  CONST_03  CAU  CAI  CAJ  C4     0.00   0.0  0
 1TR  CONST_04  NAH  CAI  CAJ  C4   180.00   0.0  0
 1TR  CONST_05  CAG  NAK  CAJ  C4   180.00   0.0  0
 1TR  CONST_06  CAL  NAK  CAJ  C4     0.00   0.0  0
 1TR  CONST_07  C2   N1   C6   C5     0.00   0.0  0
 1TR  CONST_08  C2   N3   C4   C5     0.00   0.0  0
 1TR  CONST_11  N3   C4   C5   C6     0.00   0.0  0
 1TR  CONST_12  CAJ  C4   C5   C6   180.00   0.0  0
 1TR  CONST_13  N3   C2   N1   C6     0.00   0.0  0
 1TR  CONST_16  CAZ  CAX  CAW  CAV    0.00   0.0  0
 1TR  CONST_17  CAZ  CBA  CAU  CAV    0.00   0.0  0
 1TR  CONST_20  CBA  CAZ  CAX  CAW    0.00   0.0  0
 1TR  CONST_21  CBA  CAU  CAV  CAW    0.00   0.0  0
 1TR  CONST_22  CAI  CAU  CAV  CAW  180.00   0.0  0
 1TR  CONST_23  CAU  CBA  CAZ  CAX    0.00   0.0  0
 1TR  CONST_24  CAU  CAV  CAW  CAX    0.00   0.0  0
 1TR  CONST_25  CAI  CAU  CBA  CAZ  180.00   0.0  0
 1TR  CONST_28  NAK  CAJ  CAI  CAU  180.00   0.0  0
 1TR  CONST_29  CAG  NAH  CAI  CAU  180.00   0.0  0
 1TR  CONST_30  CAG  NAK  CAJ  CAI    0.00   0.0  0
 1TR  CONST_31  CAL  NAK  CAJ  CAI  180.00   0.0  0
 1TR  CONST_32  NAK  CAG  NAH  CAI    0.00   0.0  0
 1TR  CONST_33  CAF  CAG  NAH  CAI  180.00   0.0  0
 1TR  CONST_34  NAK  CAJ  CAI  NAH    0.00   0.0  0
 1TR  CONST_35  CAJ  NAK  CAG  NAH    0.00   0.0  0
 1TR  CONST_36  CAL  NAK  CAG  NAH  180.00   0.0  0
 1TR  CONST_37  CAE  CAF  CAG  NAH  180.00   0.0  0
 1TR  CONST_38  CAJ  CAI  NAH  CAG    0.00   0.0  0
 1TR  CONST_39  CAM  CAL  NAK  CAG    0.00   0.0  0
 1TR  CONST_40  CAM  CAE  CAF  CAG    0.00   0.0  0
 1TR  CONST_41  CAJ  NAK  CAG  CAF  180.00   0.0  0
 1TR  CONST_42  CAL  NAK  CAG  CAF    0.00   0.0  0
 1TR  CONST_43  CAL  CAM  CAE  CAF    0.00   0.0  0
 1TR  CONST_44  NAK  CAG  CAF  CAE    0.00   0.0  0
 1TR  CONST_45  NAK  CAL  CAM  CAE    0.00   0.0  0
 1TR  CONST_46  CAJ  NAK  CAL  CAM  180.00   0.0  0
 1TR  CONST_47  C2   N3   C4   CAJ  180.00   0.0  0
 1TR  CONST_48  NAQ  C2   N3   C4   180.00   0.0  0
 1TR  CONST_49  NAQ  C2   N1   C6   180.00   0.0  0
 1TR  CONST_50  FAY  CAX  CAW  CAV  180.00   0.0  0
 1TR  CONST_51  CBA  CAZ  CAX  FAY  180.00   0.0  0
 1TR  CONST_52  CAD  CAE  CAF  CAG  180.00   0.0  0
 1TR  CONST_53  CAL  CAM  CAE  CAD  180.00   0.0  0
 1TR  CONST_54  H2   C6   C5   C4   180.00   0.0  0
 1TR  CONST_55  H1   C5   C6   N1   180.00   0.0  0
 1TR  CONST_56  H6   CBA  CAU  CAV  180.00   0.0  0
 1TR  CONST_57  H5   CAZ  CAX  CAW  180.00   0.0  0
 1TR  CONST_58  H3   CAV  CAW  CAX  180.00   0.0  0
 1TR  CONST_59  H4   CAW  CAX  CAZ  180.00   0.0  0
 1TR  CONST_60  H7   CAF  CAG  NAH    0.00   0.0  0
 1TR  CONST_61  H18  CAL  NAK  CAG  180.00   0.0  0
 1TR  CONST_62  H17  CAM  CAE  CAF  180.00   0.0  0
 1TR  CONST_63  H19  NAQ  C2   N1     0.00   0.0  0
 1TR  CONST_64  H20  NAQ  C2   N1   180.00   0.0  0
 1TR  Var_01    NAB  CAD  CAE  CAF  125.85  30.0  2
 1TR  Var_02    CAC  NAB  CAD  CAE  167.57  30.0  3
 1TR  Var_03    H11  CAC  NAB  CAD   62.63  30.0  3
 1TR  Var_04    H14  CAA  NAB  CAD   58.20  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
 1TR  plan-1  C4   0.020
 1TR  plan-1  C5   0.020
 1TR  plan-1  C6   0.020
 1TR  plan-1  N1   0.020
 1TR  plan-1  N3   0.020
 1TR  plan-1  CAJ  0.020
 1TR  plan-1  C2   0.020
 1TR  plan-1  NAQ  0.020
 1TR  plan-1  H1   0.020
 1TR  plan-1  H2   0.020
 1TR  plan-2  CAV  0.020
 1TR  plan-2  CAW  0.020
 1TR  plan-2  CAX  0.020
 1TR  plan-2  FAY  0.020
 1TR  plan-2  CAZ  0.020
 1TR  plan-2  CBA  0.020
 1TR  plan-2  CAU  0.020
 1TR  plan-2  CAI  0.020
 1TR  plan-2  H3   0.020
 1TR  plan-2  H4   0.020
 1TR  plan-2  H5   0.020
 1TR  plan-2  H6   0.020
 1TR  plan-3  C4   0.020
 1TR  plan-3  CAU  0.020
 1TR  plan-3  CAI  0.020
 1TR  plan-3  NAH  0.020
 1TR  plan-3  CAG  0.020
 1TR  plan-3  CAF  0.020
 1TR  plan-3  CAE  0.020
 1TR  plan-3  CAD  0.020
 1TR  plan-3  CAM  0.020
 1TR  plan-3  CAL  0.020
 1TR  plan-3  NAK  0.020
 1TR  plan-3  CAJ  0.020
 1TR  plan-3  H7   0.020
 1TR  plan-3  H17  0.020
 1TR  plan-3  H18  0.020
 1TR  plan-4  C2   0.020
 1TR  plan-4  NAQ  0.020
 1TR  plan-4  H19  0.020
 1TR  plan-4  H20  0.020

