# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 22:19:25 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: [1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cn(nn1)c2ccc(Cl)c(c2Cl)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
 FNW  FNW  "[1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol"  ligand  25  19  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FNW
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
 FNW  C01   C   CR6   0   0.441  27.1530  -5.0090  -5.3813
 FNW  C05   C   CR5   0   0.146  23.7475  -4.2873  -5.9589
 FNW  C06   C   CH2   0  -0.224  22.2633  -4.3803  -5.9623
 FNW  C08   C   CR15  0  -0.092  24.6717  -5.1665  -5.4672
 FNW  C09   C   CR16  0  -0.266  27.8717  -4.3242  -4.4181
 FNW  C10   C   CR16  0  -0.186  29.1476  -4.7299  -4.0974
 FNW  C11   C   CR6   0  -0.130  29.7124  -5.8328  -4.7253
 FNW  C13   C   CR6   0  -0.056  29.0068  -6.5496  -5.6963
 FNW  C14   C   CT    0   1.088  29.5428  -7.7591  -6.4339
 FNW  C18   C   CR6   0  -0.113  27.7181  -6.1034  -6.0232
 FNW  F15   F   F     0  -0.285  30.7430  -8.1536  -6.0333
 FNW  F16   F   F     0  -0.306  29.6369  -7.5079  -7.7434
 FNW  F17   F   F     0  -0.306  28.7325  -8.8105  -6.2795
 FNW  N02   N   NR5   0  -0.381  25.8549  -4.5678  -5.7089
 FNW  N03   N   N     0  -0.089  25.6776  -3.3908  -6.3087
 FNW  N04   N   N     0  -0.296  24.4188  -3.2214  -6.4613
 FNW  O07   O   OH1   0  -0.660  21.7529  -3.4633  -5.0197
 FNW  CL12  CL  CL    0  -0.075  31.3147  -6.2218  -4.2238
 FNW  CL19  CL  CL    0  -0.044  26.7915  -6.8712  -7.2512
 FNW  H1    H   HCH2  0   0.221  21.8952  -4.1657  -6.9723
 FNW  H2    H   HCH2  0   0.216  21.9765  -5.4125  -5.7318
 FNW  H3    H   HCR5  0   0.324  24.5846  -6.1218  -4.9775
 FNW  H4    H   HCR6  0   0.307  27.4284  -3.4727  -3.9195
 FNW  H5    H   HCR6  0   0.309  29.7121  -4.1927  -3.3488
 FNW  H6    H   HOH1  0   0.456  20.7946  -3.4548  -5.1064

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
 FNW  F16   C14   single    1.337  0.020  1.337
 FNW  CL19  C18   single    1.719  0.020  1.719
 FNW  C14   F15   single    1.325  0.020  1.325
 FNW  C14   F17   single    1.336  0.020  1.336
 FNW  C14   C13   single    1.515  0.020  1.515
 FNW  C18   C13   aromatic  1.402  0.020  1.402
 FNW  C18   C01   aromatic  1.389  0.020  1.389
 FNW  C06   C05   single    1.487  0.020  1.487
 FNW  C06   O07   single    1.411  0.020  1.411
 FNW  N04   C05   aromatic  1.356  0.020  1.356
 FNW  N04   N03   aromatic  1.279  0.020  1.279
 FNW  C05   C08   aromatic  1.367  0.020  1.367
 FNW  C13   C11   aromatic  1.398  0.020  1.398
 FNW  N03   N02   aromatic  1.333  0.020  1.333
 FNW  C08   N02   aromatic  1.348  0.020  1.348
 FNW  N02   C01   single    1.410  0.020  1.410
 FNW  C01   C09   aromatic  1.383  0.020  1.383
 FNW  C11   CL12  single    1.723  0.020  1.723
 FNW  C11   C10   aromatic  1.389  0.020  1.389
 FNW  C09   C10   aromatic  1.377  0.020  1.377
 FNW  C06   H1    single    0.970  0.020  1.090
 FNW  C06   H2    single    0.970  0.020  1.090
 FNW  C08   H3    single    0.930  0.020  1.080
 FNW  C09   H4    single    0.930  0.020  1.080
 FNW  C10   H5    single    0.930  0.020  1.080
 FNW  O07   H6    single    0.850  0.020  0.980

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
 FNW  N02   C01  C18  120.93  3.000
 FNW  N02   C01  C09  119.04  3.000
 FNW  C18   C01  C09  120.03  3.000
 FNW  N04   C05  C08  107.70  3.000
 FNW  C08   C05  C06  129.45  3.000
 FNW  N04   C05  C06  122.84  3.000
 FNW  H2    C06  H1   106.88  3.000
 FNW  H2    C06  O07  112.15  3.000
 FNW  H1    C06  O07  111.53  3.000
 FNW  H2    C06  C05  108.64  3.000
 FNW  H1    C06  C05  108.96  3.000
 FNW  O07   C06  C05  108.60  3.000
 FNW  H3    C08  N02  123.13  3.000
 FNW  H3    C08  C05  132.78  3.000
 FNW  N02   C08  C05  104.08  3.000
 FNW  H4    C09  C10  120.29  3.000
 FNW  H4    C09  C01  119.85  3.000
 FNW  C10   C09  C01  119.86  3.000
 FNW  H5    C10  C11  119.70  3.000
 FNW  H5    C10  C09  119.94  3.000
 FNW  C11   C10  C09  120.36  3.000
 FNW  CL12  C11  C13  123.76  3.000
 FNW  CL12  C11  C10  115.20  3.000
 FNW  C13   C11  C10  121.05  3.000
 FNW  C18   C13  C14  117.76  3.000
 FNW  C18   C13  C11  117.56  3.000
 FNW  C14   C13  C11  124.68  3.000
 FNW  F17   C14  F16  107.68  3.000
 FNW  F17   C14  F15  106.26  3.000
 FNW  F16   C14  F15  106.75  3.000
 FNW  F17   C14  C13  110.94  3.000
 FNW  F15   C14  C13  114.27  3.000
 FNW  F16   C14  C13  110.61  3.000
 FNW  CL19  C18  C13  121.31  3.000
 FNW  C13   C18  C01  121.12  3.000
 FNW  CL19  C18  C01  117.56  3.000
 FNW  N03   N02  C08  110.86  3.000
 FNW  C08   N02  C01  128.88  3.000
 FNW  N03   N02  C01  120.23  3.000
 FNW  N04   N03  N02  107.55  3.000
 FNW  N03   N04  C05  109.80  3.000
 FNW  H6    O07  C06  107.81  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
 FNW  CONST_01  C11   C13  C18  C01     0.00   0.0  0
 FNW  CONST_02  N04   N03  N02  C01   180.00   0.0  0
 FNW  CONST_03  C05   C08  N02  C01   180.00   0.0  0
 FNW  CONST_04  C11   C10  C09  C01     0.00   0.0  0
 FNW  CONST_05  N02   N03  N04  C05     0.00   0.0  0
 FNW  CONST_06  N03   N02  C08  C05     0.00   0.0  0
 FNW  CONST_07  N03   N04  C05  C08     0.00   0.0  0
 FNW  CONST_08  N04   N03  N02  C08     0.00   0.0  0
 FNW  CONST_11  C13   C18  C01  C09     0.00   0.0  0
 FNW  CONST_13  C13   C11  C10  C09     0.00   0.0  0
 FNW  CONST_14  C18   C13  C11  C10     0.00   0.0  0
 FNW  CONST_15  C18   C01  C09  C10     0.00   0.0  0
 FNW  CONST_16  N02   C01  C09  C10   180.00   0.0  0
 FNW  CONST_17  N02   C01  C18  C13   180.00   0.0  0
 FNW  CONST_19  N04   C05  C08  N02     0.00   0.0  0
 FNW  CONST_20  C14   C13  C18  C01   180.00   0.0  0
 FNW  CONST_21  N03   N04  C05  C06   180.00   0.0  0
 FNW  CONST_22  N02   C08  C05  C06   180.00   0.0  0
 FNW  CONST_23  CL19  C18  C01  C09   180.00   0.0  0
 FNW  CONST_24  CL12  C11  C10  C09   180.00   0.0  0
 FNW  CONST_25  C14   C13  C11  C10   180.00   0.0  0
 FNW  CONST_26  CL19  C18  C13  C11   180.00   0.0  0
 FNW  CONST_27  CL12  C11  C13  C18   180.00   0.0  0
 FNW  CONST_28  CL19  C18  C01  N02     0.00   0.0  0
 FNW  CONST_29  H3    C08  N02  C01     0.00   0.0  0
 FNW  CONST_30  H5    C10  C09  C01   180.00   0.0  0
 FNW  CONST_31  H4    C09  C10  C11   180.00   0.0  0
 FNW  CONST_32  H5    C10  C11  C13   180.00   0.0  0
 FNW  CONST_33  H4    C09  C01  C18   180.00   0.0  0
 FNW  CONST_34  H4    C09  C01  N02     0.00   0.0  0
 FNW  CONST_35  H3    C08  N02  N03   180.00   0.0  0
 FNW  CONST_36  H3    C08  C05  N04   180.00   0.0  0
 FNW  Var_01    O07   C06  C05  C08   107.47  30.0  1
 FNW  Var_02    F16   C14  C13  C11  -116.90  30.0  3
 FNW  Var_03    F15   C14  C13  C11     3.58  30.0  3
 FNW  Var_04    F17   C14  C13  C11   123.67  30.0  3
 FNW  Var_05    F16   C14  C13  C18    62.12  30.0  3
 FNW  Var_06    F15   C14  C13  C18  -177.40  30.0  3
 FNW  Var_07    F17   C14  C13  C18   -57.31  30.0  3
 FNW  Var_08    O07   C06  C05  N04   -71.15  30.0  1
 FNW  Var_09    H1    C06  C05  C08  -130.87  30.0  1
 FNW  Var_10    H2    C06  C05  C08   -14.77  30.0  1
 FNW  Var_11    H1    C06  C05  N04    50.52  30.0  1
 FNW  Var_12    H2    C06  C05  N04   166.61  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
 FNW  plan-1  C01   0.020
 FNW  plan-1  C05   0.020
 FNW  plan-1  C06   0.020
 FNW  plan-1  C08   0.020
 FNW  plan-1  N02   0.020
 FNW  plan-1  N03   0.020
 FNW  plan-1  N04   0.020
 FNW  plan-1  H3    0.020
 FNW  plan-2  C01   0.020
 FNW  plan-2  C09   0.020
 FNW  plan-2  C10   0.020
 FNW  plan-2  C11   0.020
 FNW  plan-2  C13   0.020
 FNW  plan-2  C14   0.020
 FNW  plan-2  C18   0.020
 FNW  plan-2  N02   0.020
 FNW  plan-2  CL12  0.020
 FNW  plan-2  CL19  0.020
 FNW  plan-2  H4    0.020
 FNW  plan-2  H5    0.020

