# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 23:11:48 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cn2cc(ccc2n1)c3cnc(N)c(c3)C(F)(F)F
#
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
 1UK  1UK  N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide  ligand  36  24  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1UK
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
 1UK  F2   F  F     0  -0.297  -4.5369  -1.9691  -0.9466
 1UK  C14  C  CT    0   1.074  -4.8879  -0.7665  -0.4882
 1UK  F    F  F     0  -0.314  -5.4734  -0.1164  -1.5063
 1UK  F1   F  F     0  -0.320  -5.8504  -0.9685   0.4303
 1UK  C12  C  CR6   0  -0.342  -3.7315  -0.0069   0.0697
 1UK  C11  C  CR6   0   0.468  -3.9069   1.2735   0.6474
 1UK  N4   N  NH2   0  -0.831  -5.1028   1.9015   0.7282
 1UK  N3   N  N     0  -0.447  -2.8598   1.9552   1.1130
 1UK  C10  C  CR16  0  -0.085  -1.6493   1.4367   1.0282
 1UK  C13  C  CR16  0  -0.229  -2.4541  -0.5255  -0.0070
 1UK  C9   C  CR6   0  -0.012  -1.3628   0.1951   0.4705
 1UK  C5   C  CR6   0  -0.071   0.0101  -0.3250   0.3944
 1UK  C4   C  CR16  0   0.012   1.0498   0.5165   0.1202
 1UK  C6   C  CR16  0  -0.196   0.2866  -1.7054   0.6061
 1UK  C7   C  CR16  0  -0.383   1.5609  -2.1860   0.5477
 1UK  C8   C  CR56  0   0.533   2.6189  -1.2981   0.2809
 1UK  N1   N  N     0  -0.510   2.3192   0.0335   0.0769
 1UK  C3   C  CR15  0  -0.140   3.5015   0.6897  -0.1657
 1UK  N2   N  N     0  -0.511   3.9200  -1.5077   0.1827
 1UK  C2   C  CR5   0   0.339   4.4569  -0.2979  -0.0871
 1UK  N    N  NH1   0  -0.713   5.8293  -0.2135  -0.2366
 1UK  C1   C  C     0   0.512   6.5320   0.9127  -0.5140
 1UK  O    O  O     0  -0.473   5.9931   1.9941  -0.6753
 1UK  C    C  CH3   0  -0.783   8.0221   0.7268  -0.6123
 1UK  H1   H  HNH2  0   0.399  -5.9676   1.3906   0.7104
 1UK  H2   H  HNH2  0   0.398  -5.1238   2.7357   1.2919
 1UK  H3   H  HCR6  0   0.269  -0.8500   2.0400   1.4476
 1UK  H4   H  HCR6  0   0.280  -2.2906  -1.4947  -0.4599
 1UK  H5   H  HCR6  0   0.305   0.9323   1.5705  -0.0855
 1UK  H6   H  HCR6  0   0.269  -0.5263  -2.3818   0.8350
 1UK  H7   H  HCR6  0   0.281   1.7820  -3.2311   0.7123
 1UK  H8   H  HCR5  0   0.305   3.5428   1.7458  -0.3520
 1UK  H9   H  HNH1  0   0.413   6.3283  -1.0803  -0.1071
 1UK  H10  H  HCH3  0   0.255   8.3532  -0.2852  -0.3891
 1UK  H11  H  HCH3  0   0.274   8.3519   0.9850  -1.6186
 1UK  H12  H  HCH3  0   0.272   8.5157   1.4117   0.0765

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
 1UK  F1   C14  single    1.346  0.020  1.346
 1UK  F2   C14  single    1.334  0.020  1.334
 1UK  C14  F    single    1.342  0.020  1.342
 1UK  C14  C12  single    1.492  0.020  1.492
 1UK  C12  C11  aromatic  1.416  0.020  1.416
 1UK  C12  C13  aromatic  1.381  0.020  1.381
 1UK  N4   C11  single    1.353  0.020  1.353
 1UK  C11  N3   aromatic  1.333  0.020  1.333
 1UK  C13  C9   aromatic  1.392  0.020  1.392
 1UK  N3   C10  aromatic  1.320  0.020  1.320
 1UK  C9   C10  aromatic  1.391  0.020  1.391
 1UK  C9   C5   single    1.470  0.020  1.470
 1UK  C4   C5   aromatic  1.365  0.020  1.365
 1UK  C4   N1   aromatic  1.359  0.020  1.359
 1UK  O    C1   double    1.219  0.020  1.219
 1UK  C5   C6   aromatic  1.424  0.020  1.424
 1UK  C3   N1   aromatic  1.374  0.020  1.374
 1UK  C3   C2   aromatic  1.376  0.020  1.376
 1UK  N1   C8   aromatic  1.380  0.020  1.380
 1UK  C1   C    single    1.505  0.020  1.505
 1UK  C1   N    single    1.356  0.020  1.356
 1UK  C2   N    single    1.383  0.020  1.383
 1UK  C2   N2   aromatic  1.351  0.020  1.351
 1UK  C6   C7   aromatic  1.363  0.020  1.363
 1UK  C8   C7   aromatic  1.407  0.020  1.407
 1UK  C8   N2   aromatic  1.321  0.020  1.321
 1UK  N4   H1   single    0.890  0.020  1.040
 1UK  N4   H2   single    0.890  0.020  1.040
 1UK  C10  H3   single    0.930  0.020  1.080
 1UK  C13  H4   single    0.930  0.020  1.080
 1UK  C4   H5   single    0.930  0.020  1.080
 1UK  C6   H6   single    0.930  0.020  1.080
 1UK  C7   H7   single    0.930  0.020  1.080
 1UK  C3   H8   single    0.930  0.020  1.080
 1UK  N    H9   single    0.860  0.020  1.020
 1UK  C    H10  single    0.970  0.020  1.090
 1UK  C    H11  single    0.970  0.020  1.090
 1UK  C    H12  single    0.970  0.020  1.090

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
 1UK  C12  C14  F1   112.06  3.000
 1UK  C12  C14  F    112.04  3.000
 1UK  F1   C14  F    106.16  3.000
 1UK  C12  C14  F2   112.56  3.000
 1UK  F    C14  F2   106.90  3.000
 1UK  F1   C14  F2   106.70  3.000
 1UK  C13  C12  C11  118.49  3.000
 1UK  C13  C12  C14  120.34  3.000
 1UK  C11  C12  C14  121.14  3.000
 1UK  N3   C11  N4   115.85  3.000
 1UK  N3   C11  C12  120.51  3.000
 1UK  N4   C11  C12  123.61  3.000
 1UK  H2   N4   H1   114.41  3.000
 1UK  H2   N4   C11  115.86  3.000
 1UK  H1   N4   C11  121.58  3.000
 1UK  C10  N3   C11  119.80  3.000
 1UK  H3   C10  C9   119.95  3.000
 1UK  H3   C10  N3   115.60  3.000
 1UK  C9   C10  N3   124.44  3.000
 1UK  H4   C13  C9   119.25  3.000
 1UK  H4   C13  C12  119.96  3.000
 1UK  C9   C13  C12  120.78  3.000
 1UK  C5   C9   C13  122.09  3.000
 1UK  C5   C9   C10  121.93  3.000
 1UK  C13  C9   C10  115.98  3.000
 1UK  C6   C5   C4   118.65  3.000
 1UK  C6   C5   C9   121.11  3.000
 1UK  C4   C5   C9   120.24  3.000
 1UK  H5   C4   N1   116.25  3.000
 1UK  H5   C4   C5   123.83  3.000
 1UK  N1   C4   C5   119.92  3.000
 1UK  H6   C6   C7   119.40  3.000
 1UK  H6   C6   C5   119.45  3.000
 1UK  C7   C6   C5   121.14  3.000
 1UK  H7   C7   C8   119.04  3.000
 1UK  H7   C7   C6   121.71  3.000
 1UK  C8   C7   C6   119.25  3.000
 1UK  N2   C8   N1   110.84  3.000
 1UK  N2   C8   C7   130.88  3.000
 1UK  N1   C8   C7   118.28  3.000
 1UK  C3   N1   C8   107.47  3.000
 1UK  C8   N1   C4   122.75  3.000
 1UK  C3   N1   C4   129.78  3.000
 1UK  H8   C3   C2   133.58  3.000
 1UK  H8   C3   N1   122.27  3.000
 1UK  C2   C3   N1   104.16  3.000
 1UK  C2   N2   C8   105.31  3.000
 1UK  N    C2   N2   118.08  3.000
 1UK  N2   C2   C3   112.22  3.000
 1UK  N    C2   C3   129.70  3.000
 1UK  H9   N    C1   118.93  3.000
 1UK  H9   N    C2   115.12  3.000
 1UK  C1   N    C2   125.94  3.000
 1UK  C    C1   O    122.60  3.000
 1UK  C    C1   N    115.08  3.000
 1UK  O    C1   N    122.32  3.000
 1UK  H12  C    H11  107.32  3.000
 1UK  H12  C    H10  108.49  3.000
 1UK  H11  C    H10  108.52  3.000
 1UK  H12  C    C1   109.24  3.000
 1UK  H11  C    C1   109.31  3.000
 1UK  H10  C    C1   113.76  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
 1UK  CONST_01  C10  N3   C11  C12     0.00   0.0  0
 1UK  CONST_02  C10  C9   C13  C12     0.00   0.0  0
 1UK  CONST_03  C5   C9   C13  C12   180.00   0.0  0
 1UK  CONST_04  C9   C13  C12  C11     0.00   0.0  0
 1UK  CONST_05  C9   C10  N3   C11     0.00   0.0  0
 1UK  CONST_06  C13  C12  C11  N3      0.00   0.0  0
 1UK  CONST_07  C13  C9   C10  N3      0.00   0.0  0
 1UK  CONST_08  C5   C9   C10  N3    180.00   0.0  0
 1UK  CONST_13  N1   C4   C5   C9    180.00   0.0  0
 1UK  CONST_14  C7   C6   C5   C9    180.00   0.0  0
 1UK  CONST_15  C3   N1   C4   C5    180.00   0.0  0
 1UK  CONST_16  C8   N1   C4   C5      0.00   0.0  0
 1UK  CONST_17  C8   C7   C6   C5      0.00   0.0  0
 1UK  CONST_18  C7   C6   C5   C4      0.00   0.0  0
 1UK  CONST_19  C2   C3   N1   C4    180.00   0.0  0
 1UK  CONST_20  C7   C8   N1   C4      0.00   0.0  0
 1UK  CONST_21  N2   C8   N1   C4    180.00   0.0  0
 1UK  CONST_22  N1   C4   C5   C6      0.00   0.0  0
 1UK  CONST_23  N1   C8   C7   C6      0.00   0.0  0
 1UK  CONST_24  N2   C8   C7   C6    180.00   0.0  0
 1UK  CONST_25  C3   N1   C8   C7    180.00   0.0  0
 1UK  CONST_26  C2   N2   C8   C7    180.00   0.0  0
 1UK  CONST_27  C2   C3   N1   C8      0.00   0.0  0
 1UK  CONST_28  C3   C2   N2   C8      0.00   0.0  0
 1UK  CONST_29  N2   C2   C3   N1      0.00   0.0  0
 1UK  CONST_30  C2   N2   C8   N1      0.00   0.0  0
 1UK  CONST_31  N2   C8   N1   C3      0.00   0.0  0
 1UK  CONST_32  N3   C11  C12  C14   180.00   0.0  0
 1UK  CONST_33  C9   C13  C12  C14   180.00   0.0  0
 1UK  CONST_34  C13  C12  C11  N4    180.00   0.0  0
 1UK  CONST_35  C10  N3   C11  N4    180.00   0.0  0
 1UK  CONST_36  N    C2   N2   C8    180.00   0.0  0
 1UK  CONST_37  N    C2   C3   N1    180.00   0.0  0
 1UK  CONST_38  H4   C13  C12  C11   180.00   0.0  0
 1UK  CONST_39  H3   C10  N3   C11   180.00   0.0  0
 1UK  CONST_40  H5   C4   C5   C9      0.00   0.0  0
 1UK  CONST_41  H6   C6   C5   C9      0.00   0.0  0
 1UK  CONST_42  H7   C7   C6   C5    180.00   0.0  0
 1UK  CONST_43  H8   C3   N1   C4      0.00   0.0  0
 1UK  CONST_44  C1   N    C2   C3      0.00   0.0  0
 1UK  CONST_45  C1   N    C2   N2    180.00   0.0  0
 1UK  CONST_47  H2   N4   C11  C12   180.00   0.0  0
 1UK  CONST_48  H9   N    C2   C3    180.00   0.0  0
 1UK  CONST_49  O    C1   N    C2      0.00   0.0  0
 1UK  CONST_50  C    C1   N    C2    180.00   0.0  0
 1UK  Var_01    C11  C12  C14  F2   -177.83  30.0  2
 1UK  Var_02    H10  C    C1   N      -3.40  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
 1UK  plan-1  C14  0.020
 1UK  plan-1  C12  0.020
 1UK  plan-1  C11  0.020
 1UK  plan-1  N4   0.020
 1UK  plan-1  N3   0.020
 1UK  plan-1  C10  0.020
 1UK  plan-1  C13  0.020
 1UK  plan-1  C9   0.020
 1UK  plan-1  C5   0.020
 1UK  plan-1  H3   0.020
 1UK  plan-1  H4   0.020
 1UK  plan-2  C9   0.020
 1UK  plan-2  C5   0.020
 1UK  plan-2  C4   0.020
 1UK  plan-2  C6   0.020
 1UK  plan-2  C7   0.020
 1UK  plan-2  C8   0.020
 1UK  plan-2  N1   0.020
 1UK  plan-2  C3   0.020
 1UK  plan-2  N2   0.020
 1UK  plan-2  C2   0.020
 1UK  plan-2  N    0.020
 1UK  plan-2  H5   0.020
 1UK  plan-2  H6   0.020
 1UK  plan-2  H7   0.020
 1UK  plan-2  H8   0.020
 1UK  plan-3  C2   0.020
 1UK  plan-3  N    0.020
 1UK  plan-3  C1   0.020
 1UK  plan-3  O    0.020
 1UK  plan-3  C    0.020
 1UK  plan-3  H9   0.020
 1UK  plan-4  C11  0.020
 1UK  plan-4  N4   0.020
 1UK  plan-4  H1   0.020
 1UK  plan-4  H2   0.020

