# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:52:33 2022
#   Inital geometry file: a 105 line input string
#   Ligand name: propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)OC(C)C)n2
#
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
 K85  K85  'propan-2-yl 3-{3-[3-methoxy-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}propanoate'  ligand  43  25  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K85
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
 K85  F19  F  F     0  -0.304   5.1075   1.9345  -1.1663
 K85  C17  C  CT    0   1.054   5.2608   0.7614  -0.5453
 K85  F20  F  F     0  -0.309   6.0512   0.0079  -1.3194
 K85  F18  F  F     0  -0.314   5.9484   1.0051   0.5810
 K85  C13  C  CR6   0  -0.149   3.9529   0.0912  -0.2536
 K85  C14  C  CR16  0  -0.372   2.7983   0.8443  -0.1488
 K85  C12  C  CR16  0  -0.421   3.9462  -1.2851  -0.0408
 K85  C11  C  CR6   0   0.444   2.7468  -1.9134   0.2779
 K85  O15  O  O2    0  -0.468   2.6216  -3.2318   0.4934
 K85  C16  C  CH3   0  -0.444   3.7667  -4.0544   0.3684
 K85  C10  C  CR16  0  -0.392   1.5776  -1.1621   0.3858
 K85  C9   C  CR6   0   0.063   1.5997   0.2075   0.1753
 K85  C6   C  CR5   0   0.339   0.3693   0.9920   0.2909
 K85  N7   N  N     0  -0.476   0.3066   2.3200   0.0474
 K85  C8   C  CR15  0   0.116  -0.9546   2.6046   0.2726
 K85  N5   N  N     0  -0.283  -0.7812   0.4638   0.6506
 K85  N4   N  NR5   0  -0.263  -1.6139   1.5020   0.6358
 K85  C3   C  CH2   0  -0.272  -3.0117   1.3469   0.9752
 K85  C2   C  CH2   0  -0.598  -3.7333   0.4926  -0.0546
 K85  C1   C  C     0   0.615  -5.1862   0.3101   0.2976
 K85  O    O  O     0  -0.453  -5.7512   0.9189   1.1726
 K85  O1'  O  O2    0  -0.463  -5.7582  -0.5963  -0.4766
 K85  C2'  C  CH1   0   0.005  -7.1643  -0.8944  -0.3023
 K85  C4'  C  CH3   0  -0.674  -8.0052   0.1048  -1.0733
 K85  C3'  C  CH3   0  -0.669  -7.3609  -2.3148  -0.7884
 K85  H1   H  HCR6  0   0.266   2.8047   1.9129  -0.3110
 K85  H2   H  HCR6  0   0.300   4.8614  -1.8546  -0.1277
 K85  H3   H  HCH3  0   0.234   4.5374  -3.7938   1.0980
 K85  H4   H  HCH3  0   0.265   3.4349  -5.0717   0.5578
 K85  H5   H  HCH3  0   0.234   4.1959  -4.0051  -0.6355
 K85  H6   H  HCR6  0   0.270   0.6504  -1.6635   0.6333
 K85  H7   H  HCR5  0   0.306  -1.4225   3.5736   0.1907
 K85  H8   H  HCH2  0   0.283  -3.0721   0.9027   1.9681
 K85  H9   H  HCH2  0   0.279  -3.4400   2.3456   1.0321
 K85  H10  H  HCH2  0   0.297  -3.6752   0.9585  -1.0428
 K85  H11  H  HCH2  0   0.291  -3.2567  -0.4853  -0.1471
 K85  H12  H  HCH1  0   0.242  -7.4052  -0.8385   0.7614
 K85  H13  H  HCH3  0   0.231  -7.7965   0.0508  -2.1428
 K85  H14  H  HCH3  0   0.239  -9.0618  -0.1199  -0.9258
 K85  H15  H  HCH3  0   0.243  -7.8374   1.1273  -0.7361
 K85  H16  H  HCH3  0   0.243  -6.7455  -3.0188  -0.2281
 K85  H17  H  HCH3  0   0.237  -8.4033  -2.6032  -0.6523
 K85  H18  H  HCH3  0   0.231  -7.1230  -2.4110  -1.8488

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
 K85  F20  C17  single    1.339  0.020  1.339
 K85  C4'  C2'  single    1.517  0.020  1.517
 K85  C3'  C2'  single    1.514  0.020  1.514
 K85  C2'  O1'  single    1.448  0.020  1.448
 K85  C17  C13  single    1.498  0.020  1.498
 K85  C17  F18  single    1.342  0.020  1.342
 K85  C17  F19  single    1.336  0.020  1.336
 K85  C12  C13  aromatic  1.393  0.020  1.393
 K85  C12  C11  aromatic  1.391  0.020  1.391
 K85  O15  C11  single    1.342  0.020  1.342
 K85  O15  C16  single    1.415  0.020  1.415
 K85  C13  C14  aromatic  1.383  0.020  1.383
 K85  C11  C10  aromatic  1.394  0.020  1.394
 K85  O    C1   double    1.206  0.020  1.206
 K85  O1'  C1   single    1.322  0.020  1.322
 K85  C14  C9   aromatic  1.395  0.020  1.395
 K85  C10  C9   aromatic  1.386  0.020  1.386
 K85  C1   C2   single    1.506  0.020  1.506
 K85  C9   C6   single    1.464  0.020  1.464
 K85  C6   N7   aromatic  1.352  0.020  1.352
 K85  C6   N5   aromatic  1.316  0.020  1.316
 K85  N7   C8   aromatic  1.312  0.020  1.312
 K85  C2   C3   single    1.520  0.020  1.520
 K85  N5   N4   aromatic  1.331  0.020  1.331
 K85  C8   N4   aromatic  1.335  0.020  1.335
 K85  N4   C3   single    1.447  0.020  1.447
 K85  C14  H1   single    0.930  0.020  1.080
 K85  C12  H2   single    0.930  0.020  1.080
 K85  C16  H3   single    0.970  0.020  1.090
 K85  C16  H4   single    0.970  0.020  1.090
 K85  C16  H5   single    0.970  0.020  1.090
 K85  C10  H6   single    0.930  0.020  1.080
 K85  C8   H7   single    0.930  0.020  1.080
 K85  C3   H8   single    0.970  0.020  1.090
 K85  C3   H9   single    0.970  0.020  1.090
 K85  C2   H10  single    0.970  0.020  1.090
 K85  C2   H11  single    0.970  0.020  1.090
 K85  C2'  H12  single    0.970  0.020  1.090
 K85  C4'  H13  single    0.970  0.020  1.090
 K85  C4'  H14  single    0.970  0.020  1.090
 K85  C4'  H15  single    0.970  0.020  1.090
 K85  C3'  H16  single    0.970  0.020  1.090
 K85  C3'  H17  single    0.970  0.020  1.090
 K85  C3'  H18  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
 K85  C13  C17  F18  111.41  3.000
 K85  F18  C17  F20  106.56  3.000
 K85  C13  C17  F20  112.10  3.000
 K85  F18  C17  F19  106.83  3.000
 K85  C13  C17  F19  112.52  3.000
 K85  F20  C17  F19  107.05  3.000
 K85  C12  C13  C14  121.51  3.000
 K85  C14  C13  C17  120.01  3.000
 K85  C12  C13  C17  118.43  3.000
 K85  H1   C14  C9   119.41  3.000
 K85  H1   C14  C13  121.48  3.000
 K85  C9   C14  C13  119.10  3.000
 K85  H2   C12  C11  120.68  3.000
 K85  H2   C12  C13  120.27  3.000
 K85  C11  C12  C13  119.05  3.000
 K85  C10  C11  O15  116.03  3.000
 K85  C10  C11  C12  119.83  3.000
 K85  O15  C11  C12  124.13  3.000
 K85  C16  O15  C11  118.78  3.000
 K85  H5   C16  H4   108.80  3.000
 K85  H5   C16  H3   109.00  3.000
 K85  H4   C16  H3   108.79  3.000
 K85  H5   C16  O15  111.88  3.000
 K85  H4   C16  O15  106.37  3.000
 K85  H3   C16  O15  111.90  3.000
 K85  H6   C10  C9   120.40  3.000
 K85  H6   C10  C11  119.10  3.000
 K85  C9   C10  C11  120.50  3.000
 K85  C6   C9   C10  120.28  3.000
 K85  C6   C9   C14  119.72  3.000
 K85  C10  C9   C14  120.00  3.000
 K85  N5   C6   N7   113.76  3.000
 K85  N5   C6   C9   122.77  3.000
 K85  N7   C6   C9   123.46  3.000
 K85  C8   N7   C6   103.11  3.000
 K85  H7   C8   N4   123.24  3.000
 K85  H7   C8   N7   126.75  3.000
 K85  N4   C8   N7   110.01  3.000
 K85  N4   N5   C6   103.35  3.000
 K85  C3   N4   N5   121.21  3.000
 K85  C3   N4   C8   129.01  3.000
 K85  N5   N4   C8   109.78  3.000
 K85  H9   C3   H8   107.74  3.000
 K85  H9   C3   C2   111.37  3.000
 K85  H8   C3   C2   111.22  3.000
 K85  H9   C3   N4   107.11  3.000
 K85  H8   C3   N4   108.12  3.000
 K85  C2   C3   N4   111.10  3.000
 K85  H11  C2   H10  106.37  3.000
 K85  H11  C2   C1   109.42  3.000
 K85  H10  C2   C1   108.31  3.000
 K85  H11  C2   C3   110.70  3.000
 K85  H10  C2   C3   110.32  3.000
 K85  C1   C2   C3   111.56  3.000
 K85  O1'  C1   O    124.61  3.000
 K85  O1'  C1   C2   111.31  3.000
 K85  O    C1   C2   124.08  3.000
 K85  C2'  O1'  C1   119.40  3.000
 K85  H12  C2'  C3'  109.39  3.000
 K85  H12  C2'  C4'  109.82  3.000
 K85  C3'  C2'  C4'  112.51  3.000
 K85  H12  C2'  O1'  108.72  3.000
 K85  C3'  C2'  O1'  106.30  3.000
 K85  C4'  C2'  O1'  109.97  3.000
 K85  H15  C4'  H14  107.51  3.000
 K85  H15  C4'  H13  108.68  3.000
 K85  H14  C4'  H13  107.93  3.000
 K85  H15  C4'  C2'  112.06  3.000
 K85  H14  C4'  C2'  109.43  3.000
 K85  H13  C4'  C2'  111.08  3.000
 K85  H18  C3'  H17  107.85  3.000
 K85  H18  C3'  H16  108.63  3.000
 K85  H17  C3'  H16  107.75  3.000
 K85  H18  C3'  C2'  111.49  3.000
 K85  H17  C3'  C2'  109.41  3.000
 K85  H16  C3'  C2'  111.56  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
 K85  CONST_01  C10  C11  C12  C13    0.00   0.0  0
 K85  CONST_02  C10  C9   C14  C13    0.00   0.0  0
 K85  CONST_03  C6   C9   C14  C13  180.00   0.0  0
 K85  CONST_04  C11  C12  C13  C14    0.00   0.0  0
 K85  CONST_05  C11  C10  C9   C14    0.00   0.0  0
 K85  CONST_06  N7   C6   C9   C14    0.00   0.0  0
 K85  CONST_07  N5   C6   C9   C14  180.00   0.0  0
 K85  CONST_08  C9   C14  C13  C12    0.00   0.0  0
 K85  CONST_09  C9   C10  C11  C12    0.00   0.0  0
 K85  CONST_10  C6   C9   C10  C11  180.00   0.0  0
 K85  CONST_11  N7   C6   C9   C10  180.00   0.0  0
 K85  CONST_12  N5   C6   C9   C10    0.00   0.0  0
 K85  CONST_13  C8   N7   C6   C9   180.00   0.0  0
 K85  CONST_14  N4   N5   C6   C9   180.00   0.0  0
 K85  CONST_15  N4   C8   N7   C6     0.00   0.0  0
 K85  CONST_16  C8   N4   N5   C6     0.00   0.0  0
 K85  CONST_17  N4   N5   C6   N7     0.00   0.0  0
 K85  CONST_18  N5   N4   C8   N7     0.00   0.0  0
 K85  CONST_19  N5   C6   N7   C8     0.00   0.0  0
 K85  CONST_20  C11  C12  C13  C17  180.00   0.0  0
 K85  CONST_21  C9   C14  C13  C17  180.00   0.0  0
 K85  CONST_22  O15  C11  C12  C13  180.00   0.0  0
 K85  CONST_23  C9   C10  C11  O15  180.00   0.0  0
 K85  CONST_24  C3   N4   N5   C6   180.00   0.0  0
 K85  CONST_25  C3   N4   C8   N7   180.00   0.0  0
 K85  CONST_26  H2   C12  C13  C14  180.00   0.0  0
 K85  CONST_27  H6   C10  C9   C14  180.00   0.0  0
 K85  CONST_28  H1   C14  C13  C12  180.00   0.0  0
 K85  CONST_29  H7   C8   N7   C6   180.00   0.0  0
 K85  Var_01    C12  C13  C17  F19  158.49  30.0  2
 K85  Var_02    C10  C11  O15  C16  178.56  30.0  2
 K85  Var_03    C2   C3   N4   C8   113.38  30.0  2
 K85  Var_04    C1   C2   C3   N4   179.30  30.0  2
 K85  Var_05    H3   C16  O15  C11   62.74  30.0  3
 K85  Var_06    O    C1   C2   C3    10.04  30.0  1
 K85  Var_07    C4'  C2'  O1'  C1    84.27  30.0  2
 K85  Var_08    H13  C4'  C2'  O1'   61.65  30.0  3
 K85  Var_09    H16  C3'  C2'  O1'   59.24  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
 K85  plan-1  C9   0.020
 K85  plan-1  C6   0.020
 K85  plan-1  N7   0.020
 K85  plan-1  C8   0.020
 K85  plan-1  N5   0.020
 K85  plan-1  N4   0.020
 K85  plan-1  C3   0.020
 K85  plan-1  H7   0.020
 K85  plan-2  C17  0.020
 K85  plan-2  C13  0.020
 K85  plan-2  C14  0.020
 K85  plan-2  C12  0.020
 K85  plan-2  C11  0.020
 K85  plan-2  O15  0.020
 K85  plan-2  C10  0.020
 K85  plan-2  C9   0.020
 K85  plan-2  C6   0.020
 K85  plan-2  H1   0.020
 K85  plan-2  H2   0.020
 K85  plan-2  H6   0.020
 K85  plan-3  C2   0.020
 K85  plan-3  C1   0.020
 K85  plan-3  O    0.020
 K85  plan-3  O1'  0.020

