# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 04:07:44 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 3-(trifluoromethyl)benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cccc(C=O)c1
#
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
 ZO1  ZO1  "3-(trifluoromethyl)benzaldehyde"
  ligand  17  12  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZO1
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
 ZO1  C10  C  C1    0   0.123  7.6011  13.1950  41.1415
 ZO1  C20  C  CR6   0   0.007  7.4403  14.1952  40.0701
 ZO1  C21  C  CR16  0  -0.305  6.1616  14.6365  39.7595
 ZO1  C22  C  CR6   0  -0.174  5.9773  15.5792  38.7551
 ZO1  C23  C  CR16  0  -0.272  7.0732  16.0777  38.0645
 ZO1  C24  C  CR16  0  -0.224  8.3538  15.6330  38.3775
 ZO1  C25  C  CR16  0  -0.255  8.5412  14.6953  39.3743
 ZO1  C32  C  CT    0   1.058  4.5821  16.0021  38.4121
 ZO1  F3   F  F     0  -0.300  4.5497  17.0517  37.5894
 ZO1  F1   F  F     0  -0.310  3.8796  16.3313  39.5040
 ZO1  F2   F  F     0  -0.313  3.9106  15.0100  37.8093
 ZO1  O08  O  O     0  -0.367  8.6642  12.7516  41.5023
 ZO1  H1   H  H     0   0.204  6.6556  12.8656  41.6075
 ZO1  H2   H  HCR6  0   0.288  5.3165  14.2363  40.3090
 ZO1  H3   H  HCR6  0   0.283  6.9490  16.8119  37.2802
 ZO1  H4   H  HCR6  0   0.278  9.2022  16.0254  37.8340
 ZO1  H5   H  HCR6  0   0.277  9.5376  14.3485  39.6153

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
 ZO1  F3   C32  single    1.334  0.020  1.334
 ZO1  F2   C32  single    1.341  0.020  1.341
 ZO1  C23  C24  aromatic  1.391  0.020  1.391
 ZO1  C23  C22  aromatic  1.388  0.020  1.388
 ZO1  C32  C22  single    1.498  0.020  1.498
 ZO1  C32  F1   single    1.339  0.020  1.339
 ZO1  C24  C25  aromatic  1.381  0.020  1.381
 ZO1  C22  C21  aromatic  1.390  0.020  1.390
 ZO1  C25  C20  aromatic  1.395  0.020  1.395
 ZO1  C21  C20  aromatic  1.388  0.020  1.388
 ZO1  C20  C10  single    1.474  0.020  1.474
 ZO1  C10  O08  double    1.207  0.020  1.207
 ZO1  C10  H1   single    0.930  0.020  1.080
 ZO1  C21  H2   single    0.930  0.020  1.080
 ZO1  C23  H3   single    0.930  0.020  1.080
 ZO1  C24  H4   single    0.930  0.020  1.080
 ZO1  C25  H5   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
 ZO1  H1   C10  O08  121.23  3.000
 ZO1  H1   C10  C20  114.55  3.000
 ZO1  O08  C10  C20  124.22  3.000
 ZO1  C25  C20  C21  120.09  3.000
 ZO1  C21  C20  C10  118.61  3.000
 ZO1  C25  C20  C10  121.30  3.000
 ZO1  H2   C21  C22  120.87  3.000
 ZO1  H2   C21  C20  119.16  3.000
 ZO1  C22  C21  C20  119.98  3.000
 ZO1  C32  C22  C23  121.34  3.000
 ZO1  C32  C22  C21  118.72  3.000
 ZO1  C23  C22  C21  119.90  3.000
 ZO1  H3   C23  C24  119.07  3.000
 ZO1  H3   C23  C22  120.93  3.000
 ZO1  C24  C23  C22  120.00  3.000
 ZO1  H4   C24  C25  120.17  3.000
 ZO1  H4   C24  C23  119.55  3.000
 ZO1  C25  C24  C23  120.28  3.000
 ZO1  H5   C25  C24  120.21  3.000
 ZO1  H5   C25  C20  120.04  3.000
 ZO1  C24  C25  C20  119.75  3.000
 ZO1  F2   C32  F1   106.59  3.000
 ZO1  F1   C32  F3   107.25  3.000
 ZO1  F2   C32  F3   107.02  3.000
 ZO1  F1   C32  C22  111.80  3.000
 ZO1  F2   C32  C22  111.13  3.000
 ZO1  F3   C32  C22  112.71  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
 ZO1  CONST_01  C23  C24  C25  C20     0.00   0.0  0
 ZO1  CONST_02  C23  C22  C21  C20     0.00   0.0  0
 ZO1  CONST_03  C24  C23  C22  C21     0.00   0.0  0
 ZO1  CONST_04  C24  C25  C20  C21     0.00   0.0  0
 ZO1  CONST_05  C25  C24  C23  C22     0.00   0.0  0
 ZO1  CONST_06  C25  C20  C21  C22     0.00   0.0  0
 ZO1  CONST_07  C24  C25  C20  C10   180.00   0.0  0
 ZO1  CONST_08  C22  C21  C20  C10   180.00   0.0  0
 ZO1  CONST_09  C32  C22  C21  C20   180.00   0.0  0
 ZO1  CONST_10  C32  C22  C23  C24   180.00   0.0  0
 ZO1  CONST_11  H4   C24  C25  C20   180.00   0.0  0
 ZO1  CONST_12  H3   C23  C22  C21   180.00   0.0  0
 ZO1  CONST_13  H5   C25  C20  C21   180.00   0.0  0
 ZO1  CONST_14  H4   C24  C23  C22   180.00   0.0  0
 ZO1  CONST_15  H5   C25  C24  C23   180.00   0.0  0
 ZO1  CONST_16  H2   C21  C22  C23   180.00   0.0  0
 ZO1  CONST_17  H3   C23  C24  C25   180.00   0.0  0
 ZO1  CONST_18  H2   C21  C20  C25   180.00   0.0  0
 ZO1  Var_01    F3   C32  C22  C21   170.18  30.0  2
 ZO1  Var_02    F2   C32  C22  C21   -69.70  30.0  2
 ZO1  Var_03    F1   C32  C22  C21    49.27  30.0  2
 ZO1  Var_04    O08  C10  C20  C21  -179.27  30.0  2
 ZO1  Var_05    F3   C32  C22  C23   -11.85  30.0  2
 ZO1  Var_06    F2   C32  C22  C23   108.28  30.0  2
 ZO1  Var_07    F1   C32  C22  C23  -132.75  30.0  2
 ZO1  Var_08    O08  C10  C20  C25     0.78  30.0  2
 ZO1  Var_09    H1   C10  C20  C21     0.79  30.0  2
 ZO1  Var_10    H1   C10  C20  C25  -179.16  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
 ZO1  plan-1  C10  0.020
 ZO1  plan-1  C20  0.020
 ZO1  plan-1  C21  0.020
 ZO1  plan-1  C22  0.020
 ZO1  plan-1  C23  0.020
 ZO1  plan-1  C24  0.020
 ZO1  plan-1  C25  0.020
 ZO1  plan-1  C32  0.020
 ZO1  plan-1  H2   0.020
 ZO1  plan-1  H3   0.020
 ZO1  plan-1  H4   0.020
 ZO1  plan-1  H5   0.020
 ZO1  plan-2  C10  0.020
 ZO1  plan-2  C20  0.020
 ZO1  plan-2  O08  0.020
 ZO1  plan-2  H1   0.020

