# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:55:25 2022
#   Inital geometry file: a 88 line input string
#   Ligand name: 2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCc3ocnn3)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
 51K  51K  2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole  ligand  35  26  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_51K
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
 51K  F26  F  F     0  -0.312  -5.1691  -1.7660   0.9246
 51K  C23  C  CT    0   1.064  -4.4922  -1.6826  -0.2291
 51K  F24  F  F     0  -0.300  -4.1714  -2.9282  -0.5853
 51K  F25  F  F     0  -0.308  -5.3492  -1.2161  -1.1443
 51K  C17  C  CR6   0  -0.150  -3.2886  -0.7995  -0.0930
 51K  C16  C  CR16  0  -0.321  -3.4700   0.5780  -0.0669
 51K  C18  C  CR16  0  -0.333  -2.0251  -1.3484   0.0402
 51K  C13  C  CR6   0   0.068  -0.9178  -0.5187   0.1967
 51K  C14  C  CR16  0  -0.316  -1.0944   0.8590   0.2203
 51K  C15  C  CR6   0  -0.151  -2.3654   1.4002   0.0867
 51K  C19  C  CT    0   1.064  -2.5259   2.8891   0.1528
 51K  F22  F  F     0  -0.300  -3.7127   3.2942  -0.3044
 51K  F20  F  F     0  -0.311  -2.4174   3.3348   1.4120
 51K  F21  F  F     0  -0.307  -1.5877   3.5210  -0.5611
 51K  C10  C  CR5   0   0.349   0.4146  -1.1057   0.3309
 51K  N9   N  N     0  -0.281   1.5040  -0.3812   0.4669
 51K  N8   N  NR5   0  -0.264   2.4667  -1.2955   0.5636
 51K  C12  C  CR15  0   0.122   1.9393  -2.5204   0.4784
 51K  N11  N  N     0  -0.473   0.6387  -2.4380   0.3333
 51K  C7   C  CH2   0  -0.286   3.8537  -0.9144   0.6914
 51K  C6   C  CH2   0  -0.558   4.3866  -0.3429  -0.6245
 51K  C5   C  CR5   0   0.471   5.8186   0.0140  -0.5265
 51K  N4   N  N     0  -0.301   6.8188  -0.4916  -1.1547
 51K  N3   N  N     0  -0.296   7.9385   0.1721  -0.7159
 51K  C2   C  CR15  0   0.145   7.5345   1.0261   0.1477
 51K  O1   O  O     0  -0.383   6.2071   0.9841   0.3187
 51K  H1   H  HCR6  0   0.292  -4.4602   1.0002  -0.1713
 51K  H2   H  HCR6  0   0.278  -1.8789  -2.4196   0.0210
 51K  H3   H  HCR6  0   0.283  -0.2315   1.5016   0.3396
 51K  H4   H  HCR5  0   0.310   2.5289  -3.4228   0.5311
 51K  H5   H  HCH2  0   0.293   3.9339  -0.1908   1.5013
 51K  H6   H  HCH2  0   0.293   4.4100  -1.8055   0.9769
 51K  H7   H  HCH2  0   0.299   4.2836  -1.0800  -1.4201
 51K  H8   H  HCH2  0   0.301   3.8089   0.5399  -0.9075
 51K  H9   H  HCR5  0   0.320   8.1126   1.7356   0.7180

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
 51K  F25  C23  single    1.338  0.020  1.338
 51K  N3   C2   aromatic  1.280  0.020  1.280
 51K  N3   N4   aromatic  1.374  0.020  1.374
 51K  F21  C19  single    1.338  0.020  1.338
 51K  C2   O1   aromatic  1.339  0.020  1.339
 51K  C23  F26  single    1.340  0.020  1.340
 51K  C23  C17  single    1.499  0.020  1.499
 51K  C23  F24  single    1.335  0.020  1.335
 51K  C16  C17  aromatic  1.390  0.020  1.390
 51K  C16  C15  aromatic  1.385  0.020  1.385
 51K  N4   C5   aromatic  1.285  0.020  1.285
 51K  F20  C19  single    1.340  0.020  1.340
 51K  C17  C18  aromatic  1.384  0.020  1.384
 51K  C19  C15  single    1.499  0.020  1.499
 51K  C19  F22  single    1.335  0.020  1.335
 51K  C15  C14  aromatic  1.388  0.020  1.388
 51K  O1   C5   aromatic  1.344  0.020  1.344
 51K  C18  C13  aromatic  1.392  0.020  1.392
 51K  C14  C13  aromatic  1.389  0.020  1.389
 51K  C5   C6   single    1.479  0.020  1.479
 51K  C13  C10  single    1.462  0.020  1.462
 51K  N11  C10  aromatic  1.351  0.020  1.351
 51K  N11  C12  aromatic  1.311  0.020  1.311
 51K  C10  N9   aromatic  1.315  0.020  1.315
 51K  N9   N8   aromatic  1.331  0.020  1.331
 51K  C12  N8   aromatic  1.336  0.020  1.336
 51K  C6   C7   single    1.530  0.020  1.530
 51K  N8   C7   single    1.444  0.020  1.444
 51K  C16  H1   single    0.930  0.020  1.080
 51K  C18  H2   single    0.930  0.020  1.080
 51K  C14  H3   single    0.930  0.020  1.080
 51K  C12  H4   single    0.930  0.020  1.080
 51K  C7   H5   single    0.970  0.020  1.090
 51K  C7   H6   single    0.970  0.020  1.090
 51K  C6   H7   single    0.970  0.020  1.090
 51K  C6   H8   single    0.970  0.020  1.090
 51K  C2   H9   single    0.930  0.020  1.080

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
 51K  C17  C23  F25  111.78  3.000
 51K  C17  C23  F24  112.40  3.000
 51K  F25  C23  F24  107.27  3.000
 51K  F24  C23  F26  107.04  3.000
 51K  C17  C23  F26  111.35  3.000
 51K  F25  C23  F26  106.68  3.000
 51K  C18  C17  C16  120.70  3.000
 51K  C18  C17  C23  120.54  3.000
 51K  C16  C17  C23  118.74  3.000
 51K  H1   C16  C15  120.59  3.000
 51K  H1   C16  C17  120.31  3.000
 51K  C15  C16  C17  119.10  3.000
 51K  H2   C18  C13  119.00  3.000
 51K  H2   C18  C17  120.97  3.000
 51K  C13  C18  C17  120.03  3.000
 51K  C10  C13  C14  120.82  3.000
 51K  C10  C13  C18  119.72  3.000
 51K  C14  C13  C18  119.46  3.000
 51K  H3   C14  C15  120.61  3.000
 51K  H3   C14  C13  119.29  3.000
 51K  C15  C14  C13  120.10  3.000
 51K  C19  C15  C14  118.76  3.000
 51K  C14  C15  C16  120.62  3.000
 51K  C19  C15  C16  120.60  3.000
 51K  F21  C19  F20  106.71  3.000
 51K  F20  C19  F22  107.03  3.000
 51K  F21  C19  F22  107.30  3.000
 51K  F22  C19  C15  112.43  3.000
 51K  F20  C19  C15  111.29  3.000
 51K  F21  C19  C15  111.75  3.000
 51K  N11  C10  N9   113.93  3.000
 51K  N9   C10  C13  122.89  3.000
 51K  N11  C10  C13  123.18  3.000
 51K  N8   N9   C10  103.19  3.000
 51K  C7   N8   C12  128.80  3.000
 51K  C7   N8   N9   121.32  3.000
 51K  C12  N8   N9   109.85  3.000
 51K  H4   C12  N11  126.86  3.000
 51K  H4   C12  N8   123.21  3.000
 51K  N11  C12  N8   109.93  3.000
 51K  C12  N11  C10  103.10  3.000
 51K  H6   C7   H5   108.13  3.000
 51K  H6   C7   C6   110.68  3.000
 51K  H5   C7   C6   111.45  3.000
 51K  H6   C7   N8   107.34  3.000
 51K  H5   C7   N8   108.18  3.000
 51K  C6   C7   N8   110.91  3.000
 51K  H8   C6   H7   107.91  3.000
 51K  H8   C6   C5   109.52  3.000
 51K  H7   C6   C5   107.65  3.000
 51K  H8   C6   C7   109.90  3.000
 51K  H7   C6   C7   110.02  3.000
 51K  C5   C6   C7   111.73  3.000
 51K  O1   C5   N4   111.50  3.000
 51K  O1   C5   C6   119.72  3.000
 51K  N4   C5   C6   128.78  3.000
 51K  N3   N4   C5   106.75  3.000
 51K  C2   N3   N4   106.29  3.000
 51K  H9   C2   O1   118.99  3.000
 51K  H9   C2   N3   128.79  3.000
 51K  O1   C2   N3   112.22  3.000
 51K  C2   O1   C5   103.23  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
 51K  CONST_01  C14  C15  C16  C17     0.00   0.0  0
 51K  CONST_02  C14  C13  C18  C17     0.00   0.0  0
 51K  CONST_03  C10  C13  C18  C17   180.00   0.0  0
 51K  CONST_04  C13  C18  C17  C16     0.00   0.0  0
 51K  CONST_05  C13  C14  C15  C16     0.00   0.0  0
 51K  CONST_06  C15  C16  C17  C18     0.00   0.0  0
 51K  CONST_07  C15  C14  C13  C18     0.00   0.0  0
 51K  CONST_08  N11  C10  C13  C18     0.00   0.0  0
 51K  CONST_09  N9   C10  C13  C18   180.00   0.0  0
 51K  CONST_10  C12  N11  C10  C13   180.00   0.0  0
 51K  CONST_11  N8   N9   C10  C13   180.00   0.0  0
 51K  CONST_12  N11  C10  C13  C14   180.00   0.0  0
 51K  CONST_13  N9   C10  C13  C14     0.00   0.0  0
 51K  CONST_14  C10  C13  C14  C15   180.00   0.0  0
 51K  CONST_15  N8   C12  N11  C10     0.00   0.0  0
 51K  CONST_16  C12  N8   N9   C10     0.00   0.0  0
 51K  CONST_17  C12  N11  C10  N9      0.00   0.0  0
 51K  CONST_18  N11  C12  N8   N9      0.00   0.0  0
 51K  CONST_19  N11  C10  N9   N8      0.00   0.0  0
 51K  CONST_20  C2   N3   N4   C5      0.00   0.0  0
 51K  CONST_21  N3   C2   O1   C5      0.00   0.0  0
 51K  CONST_22  O1   C2   N3   N4      0.00   0.0  0
 51K  CONST_23  C2   O1   C5   N4      0.00   0.0  0
 51K  CONST_24  O1   C5   N4   N3      0.00   0.0  0
 51K  CONST_25  C15  C16  C17  C23   180.00   0.0  0
 51K  CONST_26  C13  C18  C17  C23   180.00   0.0  0
 51K  CONST_27  C19  C15  C16  C17   180.00   0.0  0
 51K  CONST_28  C19  C15  C14  C13   180.00   0.0  0
 51K  CONST_29  C7   N8   N9   C10   180.00   0.0  0
 51K  CONST_30  C7   N8   C12  N11   180.00   0.0  0
 51K  CONST_31  N3   N4   C5   C6    180.00   0.0  0
 51K  CONST_32  C2   O1   C5   C6    180.00   0.0  0
 51K  CONST_33  H2   C18  C17  C16   180.00   0.0  0
 51K  CONST_34  H3   C14  C15  C16   180.00   0.0  0
 51K  CONST_35  H1   C16  C17  C18   180.00   0.0  0
 51K  CONST_36  H4   C12  N11  C10   180.00   0.0  0
 51K  CONST_37  H9   C2   O1   C5    180.00   0.0  0
 51K  Var_01    C16  C17  C23  F26   -76.15  30.0  2
 51K  Var_02    F21  C19  C15  C16  -137.74  30.0  2
 51K  Var_03    C6   C7   N8   N9    -71.54  30.0  2
 51K  Var_04    C5   C6   C7   N8   -178.20  30.0  2
 51K  Var_05    N4   C5   C6   C7    115.57  30.0  1

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
 51K  plan-1  C13  0.020
 51K  plan-1  C10  0.020
 51K  plan-1  N9   0.020
 51K  plan-1  N8   0.020
 51K  plan-1  C12  0.020
 51K  plan-1  N11  0.020
 51K  plan-1  C7   0.020
 51K  plan-1  H4   0.020
 51K  plan-2  C6   0.020
 51K  plan-2  C5   0.020
 51K  plan-2  N4   0.020
 51K  plan-2  N3   0.020
 51K  plan-2  C2   0.020
 51K  plan-2  O1   0.020
 51K  plan-2  H9   0.020
 51K  plan-3  C23  0.020
 51K  plan-3  C17  0.020
 51K  plan-3  C16  0.020
 51K  plan-3  C18  0.020
 51K  plan-3  C13  0.020
 51K  plan-3  C14  0.020
 51K  plan-3  C15  0.020
 51K  plan-3  C19  0.020
 51K  plan-3  C10  0.020
 51K  plan-3  H1   0.020
 51K  plan-3  H2   0.020
 51K  plan-3  H3   0.020

