# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:05:27 2022
#   Inital geometry file: a 80 line input string
#   Ligand name: (~{Z})-4,4,5,5,5-pentakis(fluoranyl)-1-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanyl-pent-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c(O)c1)C(=O)\C=C(O)\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
 HV6  HV6  (~{Z})-4,4,5,5,5-pentakis(fluoranyl)-1-(4-methoxy-2-oxidanyl-phenyl)-3-oxidanyl-pent-2-en-1-one  ligand  30  21  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HV6
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
 HV6  C12  C  C     0   0.233  129.1496  141.0313  119.0089
 HV6  C14  C  CT    0   0.621  128.7085  140.3137  120.2687
 HV6  C01  C  CH3   0  -0.443  127.9844  140.6294  110.3161
 HV6  C03  C  CR6   0   0.418  127.8785  140.4136  112.6758
 HV6  C04  C  CR16  0  -0.479  128.8402  141.3930  112.8715
 HV6  C05  C  CR6   0   0.404  129.2441  141.7302  114.1636
 HV6  C06  C  CR6   0  -0.185  128.6855  141.0721  115.2870
 HV6  C07  C  CR16  0  -0.287  127.7071  140.0878  115.0439
 HV6  C08  C  CR16  0  -0.345  127.3011  139.7584  113.7808
 HV6  C09  C  C     0   0.506  129.1410  141.4135  116.6203
 HV6  C11  C  C1    0  -0.528  128.6538  140.7131  117.7935
 HV6  C15  C  CT    0   0.935  127.6923  141.1219  121.1033
 HV6  F16  F  F     0  -0.287  128.2000  142.2926  121.4683
 HV6  F17  F  F     0  -0.289  126.5970  141.3439  120.3846
 HV6  F18  F  F     0  -0.293  127.3544  140.4507  122.1980
 HV6  F19  F  F     0  -0.317  129.7826  140.0644  121.0410
 HV6  F20  F  F     0  -0.310  128.1288  139.1381  119.9682
 HV6  O10  O  O     0  -0.571  129.9921  142.3251  116.7761
 HV6  O13  O  OH1   0  -0.613  130.1657  142.6768  114.2772
 HV6  O21  O  OH1   0  -0.582  130.0376  141.9626  119.2594
 HV6  H1   H  HCH3  0   0.267  127.4901  140.1600  109.4699
 HV6  H2   H  HCH3  0   0.238  127.7909  141.7039  110.2885
 HV6  H3   H  HCH3  0   0.238  129.0602  140.4577  110.2389
 HV6  H4   H  HCR6  0   0.292  129.3005  141.9180  112.0453
 HV6  H5   H  HCR6  0   0.270  127.2475  139.5667  115.8717
 HV6  H6   H  HCR6  0   0.271  126.5464  139.0002  113.6212
 HV6  H7   H  H     0   0.301  127.9236  139.9266  117.7069
 HV6  H8   H  HOH1  0   0.486  130.3444  142.8063  115.2381
 HV6  H9   H  HOH1  0   0.499  130.2624  142.3727  118.3786
 HV6  O02  O  O2    0  -0.451  127.4403  140.0281  111.4790

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
 HV6  C01  O02  single    1.418  0.020  1.418
 HV6  O02  C03  single    1.331  0.020  1.331
 HV6  C03  C04  aromatic  1.386  0.020  1.386
 HV6  C03  C08  aromatic  1.408  0.020  1.408
 HV6  C04  C05  aromatic  1.395  0.020  1.395
 HV6  C08  C07  aromatic  1.367  0.020  1.367
 HV6  C05  O13  single    1.326  0.020  1.326
 HV6  C05  C06  aromatic  1.417  0.020  1.417
 HV6  C07  C06  aromatic  1.409  0.020  1.409
 HV6  C06  C09  single    1.450  0.020  1.450
 HV6  C09  O10  double    1.257  0.020  1.257
 HV6  C09  C11  single    1.451  0.020  1.451
 HV6  C11  C12  double    1.351  0.020  1.351
 HV6  C12  O21  single    1.311  0.020  1.311
 HV6  C12  C14  single    1.515  0.020  1.515
 HV6  F17  C15  single    1.329  0.020  1.329
 HV6  F20  C14  single    1.345  0.020  1.345
 HV6  C14  C15  single    1.544  0.020  1.544
 HV6  C14  F19  single    1.346  0.020  1.346
 HV6  C15  F16  single    1.327  0.020  1.327
 HV6  C15  F18  single    1.328  0.020  1.328
 HV6  C01  H1   single    0.970  0.020  1.090
 HV6  C01  H2   single    0.970  0.020  1.090
 HV6  C01  H3   single    0.970  0.020  1.090
 HV6  C04  H4   single    0.930  0.020  1.080
 HV6  C07  H5   single    0.930  0.020  1.080
 HV6  C08  H6   single    0.930  0.020  1.080
 HV6  C11  H7   single    0.930  0.020  1.080
 HV6  O13  H8   single    0.850  0.020  0.980
 HV6  O21  H9   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
 HV6  O21  C12  C11  126.01  3.000
 HV6  O21  C12  C14  112.01  3.000
 HV6  C11  C12  C14  121.98  3.000
 HV6  F20  C14  F19  108.08  3.000
 HV6  F19  C14  C15  108.18  3.000
 HV6  F20  C14  C15  107.14  3.000
 HV6  F19  C14  C12  109.41  3.000
 HV6  C15  C14  C12  113.15  3.000
 HV6  F20  C14  C12  110.71  3.000
 HV6  H3   C01  H2   109.11  3.000
 HV6  H3   C01  H1   108.97  3.000
 HV6  H2   C01  H1   108.95  3.000
 HV6  H3   C01  O02  111.68  3.000
 HV6  H2   C01  O02  111.72  3.000
 HV6  H1   C01  O02  106.32  3.000
 HV6  O02  C03  C08  115.82  3.000
 HV6  C08  C03  C04  120.15  3.000
 HV6  O02  C03  C04  124.03  3.000
 HV6  H4   C04  C05  117.83  3.000
 HV6  H4   C04  C03  122.02  3.000
 HV6  C05  C04  C03  120.15  3.000
 HV6  O13  C05  C06  122.52  3.000
 HV6  C06  C05  C04  120.53  3.000
 HV6  O13  C05  C04  116.94  3.000
 HV6  C09  C06  C07  122.78  3.000
 HV6  C09  C06  C05  119.74  3.000
 HV6  C07  C06  C05  117.48  3.000
 HV6  H5   C07  C08  117.73  3.000
 HV6  H5   C07  C06  120.00  3.000
 HV6  C08  C07  C06  122.28  3.000
 HV6  H6   C08  C07  120.83  3.000
 HV6  H6   C08  C03  119.76  3.000
 HV6  C07  C08  C03  119.41  3.000
 HV6  O10  C09  C11  118.51  3.000
 HV6  C11  C09  C06  121.64  3.000
 HV6  O10  C09  C06  119.84  3.000
 HV6  H7   C11  C09  121.03  3.000
 HV6  H7   C11  C12  119.56  3.000
 HV6  C09  C11  C12  119.39  3.000
 HV6  F18  C15  F17  108.70  3.000
 HV6  F18  C15  F16  108.45  3.000
 HV6  F17  C15  F16  108.46  3.000
 HV6  F18  C15  C14  110.41  3.000
 HV6  F16  C15  C14  111.02  3.000
 HV6  F17  C15  C14  109.74  3.000
 HV6  H8   O13  C05  107.65  3.000
 HV6  H9   O21  C12  106.03  3.000
 HV6  C03  O02  C01  119.22  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
 HV6  CONST_01  C06  C05  C04  C03     0.00   0.0  0
 HV6  CONST_02  C06  C07  C08  C03     0.00   0.0  0
 HV6  CONST_03  C07  C08  C03  C04     0.00   0.0  0
 HV6  CONST_04  C07  C06  C05  C04     0.00   0.0  0
 HV6  CONST_05  C08  C03  C04  C05     0.00   0.0  0
 HV6  CONST_06  C08  C07  C06  C05     0.00   0.0  0
 HV6  CONST_07  O13  C05  C04  C03   180.00   0.0  0
 HV6  CONST_08  C09  C06  C05  C04   180.00   0.0  0
 HV6  CONST_09  O02  C03  C04  C05   180.00   0.0  0
 HV6  CONST_10  O02  C03  C08  C07   180.00   0.0  0
 HV6  CONST_11  O13  C05  C06  C07   180.00   0.0  0
 HV6  CONST_12  C09  C06  C07  C08   180.00   0.0  0
 HV6  CONST_13  H5   C07  C08  C03   180.00   0.0  0
 HV6  CONST_14  H6   C08  C03  C04   180.00   0.0  0
 HV6  CONST_15  H4   C04  C05  C06   180.00   0.0  0
 HV6  Var_01    C04  C03  O02  C01     0.73  30.0  2
 HV6  Var_02    O10  C09  C06  C05     2.64  30.0  2
 HV6  Var_03    C06  C09  C11  C12   177.31  30.0  1
 HV6  Var_04    H1   C01  O02  C03   179.56  30.0  3
 HV6  Var_05    C09  C11  C12  C14  -178.43   0.0  2
 HV6  Var_06    F17  C15  C14  C12    60.85  30.0  3
 HV6  Var_07    F20  C14  C12  C11    18.45  30.0  3

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
 HV6  plan-1  C03  0.020
 HV6  plan-1  C04  0.020
 HV6  plan-1  C05  0.020
 HV6  plan-1  C06  0.020
 HV6  plan-1  C07  0.020
 HV6  plan-1  C08  0.020
 HV6  plan-1  C09  0.020
 HV6  plan-1  O13  0.020
 HV6  plan-1  H4   0.020
 HV6  plan-1  H5   0.020
 HV6  plan-1  H6   0.020
 HV6  plan-1  O02  0.020
 HV6  plan-2  C06  0.020
 HV6  plan-2  C09  0.020
 HV6  plan-2  C11  0.020
 HV6  plan-2  O10  0.020
 HV6  plan-3  C12  0.020
 HV6  plan-3  C14  0.020
 HV6  plan-3  C09  0.020
 HV6  plan-3  C11  0.020
 HV6  plan-3  O21  0.020
 HV6  plan-3  H7   0.020

