# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 20:11:21 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: pentadecafluorooctanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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
 8PF  8PF  'pentadecafluorooctanoic acid'  ligand  25  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8PF
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
 8PF  C13  C  CT   0   0.614   0.3505  -0.4763  -0.0308
 8PF  C16  C  CT   0   0.592   1.6640   0.3624   0.0650
 8PF  C19  C  CT   0   0.530   2.9610  -0.4520  -0.2090
 8PF  C10  C  CT   0   0.611  -0.9378   0.3893  -0.2013
 8PF  C22  C  CT   0   0.976   4.2755   0.2497   0.2273
 8PF  F01  F  F    0  -0.319  -2.1860  -1.6015  -0.3605
 8PF  C02  C  CT   0   0.591  -2.2631  -0.3554   0.1377
 8PF  F03  F  F    0  -0.323  -2.3451  -0.4409   1.4817
 8PF  C04  C  CT   0   0.575  -3.5579   0.3197  -0.3739
 8PF  F05  F  F    0  -0.336  -3.4159   1.6587  -0.2380
 8PF  F06  F  F    0  -0.341  -3.6670   0.0679  -1.7028
 8PF  C07  C  C    0   0.329  -4.8314  -0.2010   0.3697
 8PF  O08  O  OC  -1  -0.558  -5.4588   0.6449   1.0094
 8PF  O09  O  O    0  -0.574  -5.0374  -1.4076   0.2006
 8PF  F11  F  F    0  -0.318  -0.8376   1.4650   0.5974
 8PF  F12  F  F    0  -0.316  -0.9794   0.8044  -1.4779
 8PF  F14  F  F    0  -0.313   0.4409  -1.3078  -1.0800
 8PF  F15  F  F    0  -0.312   0.2523  -1.2078   1.0895
 8PF  F17  F  F    0  -0.311   1.6195   1.3655  -0.8252
 8PF  F18  F  F    0  -0.308   1.7354   0.8861   1.2982
 8PF  F20  F  F    0  -0.314   2.9009  -1.6271   0.4368
 8PF  F21  F  F    0  -0.311   3.0479  -0.6833  -1.5261
 8PF  F23  F  F    0  -0.290   5.3041  -0.4458  -0.2391
 8PF  F24  F  F    0  -0.288   4.3408   1.4810  -0.2624
 8PF  F25  F  F    0  -0.286   4.3716   0.3050   1.5470

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
 8PF  O09  C07  deloc   1.236  0.020  1.236
 8PF  O08  C07  deloc   1.232  0.020  1.232
 8PF  C07  C04  single  1.564  0.020  1.564
 8PF  F06  C04  single  1.357  0.020  1.357
 8PF  C04  F05  single  1.353  0.020  1.353
 8PF  C04  C02  single  1.547  0.020  1.547
 8PF  F01  C02  single  1.344  0.020  1.344
 8PF  C02  F03  single  1.349  0.020  1.349
 8PF  C02  C10  single  1.557  0.020  1.557
 8PF  F11  C10  single  1.344  0.020  1.344
 8PF  C10  F12  single  1.343  0.020  1.343
 8PF  C10  C13  single  1.561  0.020  1.561
 8PF  F14  C13  single  1.342  0.020  1.342
 8PF  C13  F15  single  1.342  0.020  1.342
 8PF  C13  C16  single  1.561  0.020  1.561
 8PF  F17  C16  single  1.342  0.020  1.342
 8PF  C16  F18  single  1.342  0.020  1.342
 8PF  C16  C19  single  1.556  0.020  1.556
 8PF  F24  C22  single  1.327  0.020  1.327
 8PF  C19  C22  single  1.553  0.020  1.553
 8PF  C19  F21  single  1.340  0.020  1.340
 8PF  C19  F20  single  1.342  0.020  1.342
 8PF  C22  F25  single  1.324  0.020  1.324
 8PF  C22  F23  single  1.326  0.020  1.326

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
 8PF  F15  C13  F14  108.67  3.000
 8PF  F15  C13  C10  109.45  3.000
 8PF  F14  C13  C10  108.29  3.000
 8PF  F15  C13  C16  107.65  3.000
 8PF  F14  C13  C16  108.92  3.000
 8PF  C10  C13  C16  113.77  3.000
 8PF  F18  C16  F17  108.65  3.000
 8PF  F18  C16  C19  108.78  3.000
 8PF  F17  C16  C19  107.58  3.000
 8PF  C19  C16  C13  114.16  3.000
 8PF  F18  C16  C13  108.11  3.000
 8PF  F17  C16  C13  109.45  3.000
 8PF  F21  C19  F20  108.94  3.000
 8PF  F20  C19  C22  107.36  3.000
 8PF  F21  C19  C22  107.41  3.000
 8PF  F20  C19  C16  109.65  3.000
 8PF  F21  C19  C16  108.52  3.000
 8PF  C22  C19  C16  114.82  3.000
 8PF  F12  C10  F11  108.66  3.000
 8PF  F12  C10  C02  109.17  3.000
 8PF  F11  C10  C02  108.48  3.000
 8PF  F12  C10  C13  107.50  3.000
 8PF  F11  C10  C13  108.50  3.000
 8PF  C02  C10  C13  114.41  3.000
 8PF  F25  C22  F24  109.00  3.000
 8PF  F25  C22  F23  108.42  3.000
 8PF  F24  C22  F23  108.58  3.000
 8PF  F23  C22  C19  108.71  3.000
 8PF  F25  C22  C19  111.12  3.000
 8PF  F24  C22  C19  110.94  3.000
 8PF  C04  C02  F03  107.83  3.000
 8PF  F03  C02  F01  108.29  3.000
 8PF  C04  C02  F01  109.26  3.000
 8PF  F03  C02  C10  107.39  3.000
 8PF  F01  C02  C10  108.29  3.000
 8PF  C04  C02  C10  115.57  3.000
 8PF  C07  C04  F06  109.78  3.000
 8PF  F06  C04  F05  106.88  3.000
 8PF  C07  C04  F05  111.54  3.000
 8PF  F05  C04  C02  108.10  3.000
 8PF  F06  C04  C02  108.07  3.000
 8PF  C07  C04  C02  112.27  3.000
 8PF  O09  C07  O08  131.03  3.000
 8PF  O08  C07  C04  115.65  3.000
 8PF  O09  C07  C04  113.31  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
 8PF  Var_01  C04  C02  C10  C13  -164.12  30.0  1
 8PF  Var_02  C22  C19  C16  C13  -165.14  30.0  3
 8PF  Var_03  C02  C10  C13  C16  -162.03  30.0  1
 8PF  Var_04  F24  C22  C19  C16   -51.32  30.0  3
 8PF  Var_05  C10  C13  C16  C19  -161.93  30.0  1
 8PF  Var_06  C07  C04  C02  C10  -161.58  30.0  1
 8PF  Var_07  O09  C07  C04  C02   -62.59  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
 8PF  plan-1  C04  0.020
 8PF  plan-1  C07  0.020
 8PF  plan-1  O08  0.020
 8PF  plan-1  O09  0.020

