# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 08:24:17 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: 5-[4-(trifluoromethyl)phenyl]-1H-tetrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(cc1)c2[nH]nnn2
#
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
 QBP  QBP  5-[4-(trifluoromethyl)phenyl]-1H-tetrazole  ligand  20  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QBP
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
 QBP  C14  C  CT    0   1.056  -21.7575   7.2306  -17.1601
 QBP  C9   C  CR5   0   0.506  -19.8216  12.1270  -19.4294
 QBP  C4   C  CR16  0  -0.266  -20.3934   9.7172  -19.6369
 QBP  C5   C  CR6   0   0.063  -20.3224  10.8783  -18.8707
 QBP  C6   C  CR16  0  -0.258  -20.7409  10.8497  -17.5429
 QBP  C3   C  CR16  0  -0.251  -20.8714   8.5442  -19.0818
 QBP  C2   C  CR6   0  -0.195  -21.2864   8.5219  -17.7551
 QBP  C1   C  CR16  0  -0.262  -21.2193   9.6765  -16.9862
 QBP  F15  F  F     0  -0.307  -22.5366   6.5457  -18.0052
 QBP  F16  F  F     0  -0.301  -22.4566   7.4106  -16.0368
 QBP  F17  F  F     0  -0.312  -20.7254   6.4307  -16.8550
 QBP  N10  N  NR15  0  -0.503  -19.2545  12.2964  -20.6273
 QBP  N11  N  N     0  -0.067  -18.9282  13.5669  -20.7752
 QBP  N12  N  N     0  -0.136  -19.2855  14.1576  -19.7035
 QBP  N13  N  N     0  -0.338  -19.8407  13.3053  -18.8478
 QBP  H4   H  HCR6  0   0.268  -20.0866   9.7082  -20.6744
 QBP  H6   H  HCR6  0   0.278  -20.6922  11.7438  -16.9369
 QBP  H3   H  HCR6  0   0.287  -20.9169   7.6566  -19.6984
 QBP  H1   H  HCR6  0   0.283  -21.5344   9.6810  -15.9521
 QBP  H2   H  HNR5  0   0.454  -19.0459  11.6298  -21.3577

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
 QBP  N11  N10  aromatic  1.320  0.020  1.320
 QBP  N11  N12  aromatic  1.275  0.020  1.275
 QBP  N10  C9   aromatic  1.336  0.020  1.336
 QBP  C4   C3   aromatic  1.383  0.020  1.383
 QBP  C4   C5   aromatic  1.393  0.020  1.393
 QBP  N12  N13  aromatic  1.329  0.020  1.329
 QBP  C9   C5   single    1.457  0.020  1.457
 QBP  C9   N13  aromatic  1.314  0.020  1.314
 QBP  C3   C2   aromatic  1.390  0.020  1.390
 QBP  C5   C6   aromatic  1.392  0.020  1.392
 QBP  F15  C14  single    1.338  0.020  1.338
 QBP  C2   C14  single    1.498  0.020  1.498
 QBP  C2   C1   aromatic  1.389  0.020  1.389
 QBP  C6   C1   aromatic  1.384  0.020  1.384
 QBP  C14  F17  single    1.341  0.020  1.341
 QBP  C14  F16  single    1.335  0.020  1.335
 QBP  C4   H4   single    0.930  0.020  1.080
 QBP  C6   H6   single    0.930  0.020  1.080
 QBP  C3   H3   single    0.930  0.020  1.080
 QBP  C1   H1   single    0.930  0.020  1.080
 QBP  N10  H2   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
 QBP  F17  C14  F16  106.98  3.000
 QBP  F16  C14  F15  107.19  3.000
 QBP  F17  C14  F15  106.65  3.000
 QBP  F16  C14  C2   112.50  3.000
 QBP  F17  C14  C2   111.25  3.000
 QBP  F15  C14  C2   111.93  3.000
 QBP  N13  C9   N10  106.81  3.000
 QBP  N13  C9   C5   126.43  3.000
 QBP  N10  C9   C5   126.76  3.000
 QBP  H4   C4   C3   118.42  3.000
 QBP  H4   C4   C5   121.32  3.000
 QBP  C3   C4   C5   120.25  3.000
 QBP  C6   C5   C4   119.48  3.000
 QBP  C6   C5   C9   119.12  3.000
 QBP  C4   C5   C9   121.40  3.000
 QBP  H6   C6   C1   119.41  3.000
 QBP  H6   C6   C5   120.26  3.000
 QBP  C1   C6   C5   120.33  3.000
 QBP  H3   C3   C2   121.22  3.000
 QBP  H3   C3   C4   118.79  3.000
 QBP  C2   C3   C4   119.99  3.000
 QBP  C1   C2   C3   120.04  3.000
 QBP  C1   C2   C14  120.79  3.000
 QBP  C3   C2   C14  119.14  3.000
 QBP  H1   C1   C2   121.26  3.000
 QBP  H1   C1   C6   118.82  3.000
 QBP  C2   C1   C6   119.92  3.000
 QBP  H2   N10  N11  120.18  3.000
 QBP  H2   N10  C9   130.69  3.000
 QBP  N11  N10  C9   109.11  3.000
 QBP  N12  N11  N10  106.41  3.000
 QBP  N13  N12  N11  111.17  3.000
 QBP  N12  N13  C9   106.49  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
 QBP  CONST_01  N12  N11  N10  C9     0.00   0.0  0
 QBP  CONST_02  C3   C4   C5   C9   180.00   0.0  0
 QBP  CONST_03  C1   C6   C5   C9   180.00   0.0  0
 QBP  CONST_04  N11  N12  N13  C9     0.00   0.0  0
 QBP  CONST_05  C1   C2   C3   C4     0.00   0.0  0
 QBP  CONST_06  N10  C9   C5   C4     0.00   0.0  0
 QBP  CONST_07  N13  C9   C5   C4   180.00   0.0  0
 QBP  CONST_08  C1   C6   C5   C4     0.00   0.0  0
 QBP  CONST_09  C2   C3   C4   C5     0.00   0.0  0
 QBP  CONST_10  N11  N10  C9   C5   180.00   0.0  0
 QBP  CONST_11  N12  N13  C9   C5   180.00   0.0  0
 QBP  CONST_12  C2   C1   C6   C5     0.00   0.0  0
 QBP  CONST_13  C3   C4   C5   C6     0.00   0.0  0
 QBP  CONST_14  N10  C9   C5   C6   180.00   0.0  0
 QBP  CONST_15  N13  C9   C5   C6     0.00   0.0  0
 QBP  CONST_16  C3   C2   C1   C6     0.00   0.0  0
 QBP  CONST_17  N13  N12  N11  N10    0.00   0.0  0
 QBP  CONST_18  N12  N13  C9   N10    0.00   0.0  0
 QBP  CONST_19  N13  C9   N10  N11    0.00   0.0  0
 QBP  CONST_20  C4   C3   C2   C14  180.00   0.0  0
 QBP  CONST_21  C6   C1   C2   C14  180.00   0.0  0
 QBP  CONST_22  H4   C4   C5   C9     0.00   0.0  0
 QBP  CONST_23  H6   C6   C5   C9     0.00   0.0  0
 QBP  CONST_24  H3   C3   C4   C5   180.00   0.0  0
 QBP  CONST_25  H2   N10  C9   C5     0.00   0.0  0
 QBP  CONST_26  H1   C1   C6   C5   180.00   0.0  0
 QBP  Var_01    F15  C14  C2   C3   -41.96  30.0  2

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
 QBP  plan-1  C9   0.020
 QBP  plan-1  C5   0.020
 QBP  plan-1  N10  0.020
 QBP  plan-1  N11  0.020
 QBP  plan-1  N12  0.020
 QBP  plan-1  N13  0.020
 QBP  plan-1  H2   0.020
 QBP  plan-2  C14  0.020
 QBP  plan-2  C9   0.020
 QBP  plan-2  C4   0.020
 QBP  plan-2  C5   0.020
 QBP  plan-2  C6   0.020
 QBP  plan-2  C3   0.020
 QBP  plan-2  C2   0.020
 QBP  plan-2  C1   0.020
 QBP  plan-2  H4   0.020
 QBP  plan-2  H6   0.020
 QBP  plan-2  H3   0.020
 QBP  plan-2  H1   0.020

