# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 04:53:45 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-~{N}-oxidanyl-~{N}'-phenyl-octanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1
#
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
 7H1  7H1  2,2,3,3,4,4,5,5,6,6,7,7-dodecakis(fluoranyl)-~{N}-oxidanyl-~{N}'-phenyl-octanediamide  ligand  39  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7H1
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
 7H1  O1   O  O     0  -0.431  20.5207  -33.4348   7.3852
 7H1  C    C  C     0   0.404  20.3530  -34.6270   7.2636
 7H1  N    N  NH1   0  -0.353  19.5106  -35.3870   7.9604
 7H1  O    O  OH1   0  -0.525  18.6631  -34.7987   8.8401
 7H1  C1   C  CT    0   0.633  21.1727  -35.3949   6.2032
 7H1  F    F  F     0  -0.318  21.1486  -36.7268   6.4202
 7H1  F1   F  F     0  -0.308  22.4445  -34.9798   6.2798
 7H1  C2   C  CT    0   0.603  20.6231  -35.1108   4.7816
 7H1  F2   F  F     0  -0.313  19.2873  -35.2593   4.8355
 7H1  F3   F  F     0  -0.310  20.8987  -33.8336   4.4781
 7H1  C3   C  CT    0   0.616  21.1725  -36.0362   3.6545
 7H1  F4   F  F     0  -0.312  20.5783  -37.2334   3.7716
 7H1  F5   F  F     0  -0.311  22.4939  -36.1928   3.8250
 7H1  C4   C  CT    0   0.616  20.9325  -35.4874   2.2129
 7H1  F6   F  F     0  -0.312  21.8129  -34.4996   1.9929
 7H1  F7   F  F     0  -0.313  19.6905  -34.9846   2.1406
 7H1  C5   C  CT    0   0.607  21.0869  -36.5567   1.0908
 7H1  F8   F  F     0  -0.313  19.9929  -37.3392   1.0996
 7H1  F9   F  F     0  -0.309  22.1594  -37.3196   1.3514
 7H1  C6   C  CT    0   0.647  21.2389  -35.9946  -0.3471
 7H1  F10  F  F     0  -0.308  22.4570  -35.4555  -0.4870
 7H1  F11  F  F     0  -0.318  20.3219  -35.0210  -0.5318
 7H1  C7   C  C     0   0.404  21.0900  -37.1272  -1.3931
 7H1  O2   O  O     0  -0.426  22.0326  -37.8682  -1.5597
 7H1  N1   N  NH1   0  -0.733  19.8972  -37.1674  -1.9992
 7H1  C8   C  CR6   0   0.377  19.4447  -38.0677  -2.9789
 7H1  C9   C  CR16  0  -0.344  18.1486  -37.8594  -3.4523
 7H1  C10  C  CR16  0  -0.243  17.6125  -38.6945  -4.4164
 7H1  C11  C  CR16  0  -0.264  18.3601  -39.7498  -4.9232
 7H1  C12  C  CR16  0  -0.245  19.6473  -39.9542  -4.4501
 7H1  C13  C  CR16  0  -0.309  20.2001  -39.1252  -3.4822
 7H1  H1   H  HNH1  0   0.437  19.3658  -36.3757   7.8100
 7H1  H2   H  HOH1  0   0.488  19.0949  -34.8387   9.7053
 7H1  H3   H  HNH1  0   0.433  19.2261  -36.4537  -1.7541
 7H1  H4   H  HCR6  0   0.277  17.5563  -37.0407  -3.0602
 7H1  H5   H  HCR6  0   0.265  16.6057  -38.5173  -4.7706
 7H1  H6   H  HCR6  0   0.261  17.9425  -40.4035  -5.6773
 7H1  H7   H  HCR6  0   0.264  20.2422  -40.7711  -4.8371
 7H1  H8   H  HCR6  0   0.286  21.2032  -39.3127  -3.1375

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
 7H1  C11  C10  aromatic  1.389  0.020  1.389
 7H1  C11  C12  aromatic  1.387  0.020  1.387
 7H1  C10  C9   aromatic  1.384  0.020  1.384
 7H1  C12  C13  aromatic  1.389  0.020  1.389
 7H1  C9   C8   aromatic  1.396  0.020  1.396
 7H1  C13  C8   aromatic  1.394  0.020  1.394
 7H1  C8   N1   single    1.405  0.020  1.405
 7H1  N1   C7   single    1.339  0.020  1.339
 7H1  C7   O2   double    1.211  0.020  1.211
 7H1  C7   C6   single    1.549  0.020  1.549
 7H1  F10  C6   single    1.339  0.020  1.339
 7H1  C6   F11  single    1.350  0.020  1.350
 7H1  C6   C5   single    1.551  0.020  1.551
 7H1  F9   C5   single    1.342  0.020  1.342
 7H1  C5   F8   single    1.345  0.020  1.345
 7H1  C5   C4   single    1.558  0.020  1.558
 7H1  F6   C4   single    1.341  0.020  1.341
 7H1  C4   F7   single    1.342  0.020  1.342
 7H1  C4   C3   single    1.561  0.020  1.561
 7H1  F5   C3   single    1.342  0.020  1.342
 7H1  C3   F4   single    1.342  0.020  1.342
 7H1  C3   C2   single    1.558  0.020  1.558
 7H1  C2   F3   single    1.341  0.020  1.341
 7H1  C2   F2   single    1.345  0.020  1.345
 7H1  C2   C1   single    1.550  0.020  1.550
 7H1  F1   C1   single    1.340  0.020  1.340
 7H1  C1   F    single    1.350  0.020  1.350
 7H1  C1   C    single    1.545  0.020  1.545
 7H1  C    O1   double    1.210  0.020  1.210
 7H1  C    N    single    1.332  0.020  1.332
 7H1  N    O    single    1.356  0.020  1.356
 7H1  N    H1   single    0.860  0.020  1.020
 7H1  O    H2   single    0.850  0.020  0.980
 7H1  N1   H3   single    0.860  0.020  1.020
 7H1  C9   H4   single    0.930  0.020  1.080
 7H1  C10  H5   single    0.930  0.020  1.080
 7H1  C11  H6   single    0.930  0.020  1.080
 7H1  C12  H7   single    0.930  0.020  1.080
 7H1  C13  H8   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
 7H1  C1   C    N    114.28  3.000
 7H1  N    C    O1   126.69  3.000
 7H1  C1   C    O1   119.03  3.000
 7H1  H1   N    O    115.57  3.000
 7H1  H1   N    C    124.84  3.000
 7H1  O    N    C    119.16  3.000
 7H1  H2   O    N    106.46  3.000
 7H1  C2   C1   F1   109.40  3.000
 7H1  F1   C1   F    108.27  3.000
 7H1  C2   C1   F    108.78  3.000
 7H1  F    C1   C    111.76  3.000
 7H1  F1   C1   C    108.08  3.000
 7H1  C2   C1   C    110.50  3.000
 7H1  C3   C2   F3   109.23  3.000
 7H1  F3   C2   F2   108.55  3.000
 7H1  C3   C2   F2   108.28  3.000
 7H1  F2   C2   C1   107.16  3.000
 7H1  F3   C2   C1   108.00  3.000
 7H1  C3   C2   C1   115.43  3.000
 7H1  C4   C3   F5   108.05  3.000
 7H1  F5   C3   F4   108.72  3.000
 7H1  C4   C3   F4   109.04  3.000
 7H1  F4   C3   C2   108.09  3.000
 7H1  F5   C3   C2   108.94  3.000
 7H1  C4   C3   C2   113.89  3.000
 7H1  C5   C4   F7   108.07  3.000
 7H1  F7   C4   F6   108.83  3.000
 7H1  C5   C4   F6   108.80  3.000
 7H1  F7   C4   C3   108.89  3.000
 7H1  F6   C4   C3   108.02  3.000
 7H1  C5   C4   C3   114.12  3.000
 7H1  C6   C5   F9   107.92  3.000
 7H1  F9   C5   F8   108.55  3.000
 7H1  C6   C5   F8   107.25  3.000
 7H1  F8   C5   C4   108.30  3.000
 7H1  F9   C5   C4   109.25  3.000
 7H1  C6   C5   C4   115.38  3.000
 7H1  C7   C6   F11  111.69  3.000
 7H1  F11  C6   F10  108.25  3.000
 7H1  C7   C6   F10  108.13  3.000
 7H1  F11  C6   C5   108.76  3.000
 7H1  F10  C6   C5   109.38  3.000
 7H1  C7   C6   C5   110.58  3.000
 7H1  N1   C7   O2   127.82  3.000
 7H1  O2   C7   C6   117.75  3.000
 7H1  N1   C7   C6   114.42  3.000
 7H1  H3   N1   C8   114.08  3.000
 7H1  H3   N1   C7   117.45  3.000
 7H1  C8   N1   C7   128.45  3.000
 7H1  C13  C8   C9   119.62  3.000
 7H1  C13  C8   N1   124.29  3.000
 7H1  C9   C8   N1   116.10  3.000
 7H1  H4   C9   C10  119.76  3.000
 7H1  H4   C9   C8   119.84  3.000
 7H1  C10  C9   C8   120.41  3.000
 7H1  H5   C10  C11  120.39  3.000
 7H1  H5   C10  C9   119.33  3.000
 7H1  C11  C10  C9   120.28  3.000
 7H1  H6   C11  C12  120.48  3.000
 7H1  H6   C11  C10  120.37  3.000
 7H1  C12  C11  C10  119.15  3.000
 7H1  H7   C12  C13  118.74  3.000
 7H1  H7   C12  C11  119.97  3.000
 7H1  C13  C12  C11  121.28  3.000
 7H1  H8   C13  C12  119.32  3.000
 7H1  H8   C13  C8   121.42  3.000
 7H1  C12  C13  C8   119.26  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
 7H1  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 7H1  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 7H1  CONST_03  C12  C11  C10  C9      0.00   0.0  0
 7H1  CONST_04  C12  C13  C8   C9      0.00   0.0  0
 7H1  CONST_05  C13  C12  C11  C10     0.00   0.0  0
 7H1  CONST_06  C13  C8   C9   C10     0.00   0.0  0
 7H1  CONST_07  C10  C9   C8   N1    180.00   0.0  0
 7H1  CONST_08  C12  C13  C8   N1    180.00   0.0  0
 7H1  CONST_09  H5   C10  C9   C8    180.00   0.0  0
 7H1  CONST_10  H7   C12  C13  C8    180.00   0.0  0
 7H1  CONST_11  H6   C11  C10  C9    180.00   0.0  0
 7H1  CONST_12  H8   C13  C8   C9    180.00   0.0  0
 7H1  CONST_13  H4   C9   C10  C11   180.00   0.0  0
 7H1  CONST_14  C9   C8   N1   C7    180.00   0.0  0
 7H1  CONST_15  C13  C8   N1   C7      0.00   0.0  0
 7H1  CONST_16  H3   N1   C8   C9      0.00   0.0  0
 7H1  CONST_17  C8   N1   C7   C6    180.00   0.0  0
 7H1  CONST_18  C8   N1   C7   O2      0.00   0.0  0
 7H1  CONST_19  O    N    C    O1      0.00   0.0  0
 7H1  CONST_20  C1   C    N    O     180.00   0.0  0
 7H1  CONST_21  H1   N    C    O1    180.00   0.0  0
 7H1  Var_01    C2   C1   C    O1    -75.20  30.0  1
 7H1  Var_02    C3   C2   C1   C    -168.32  30.0  1
 7H1  Var_03    C4   C3   C2   C1   -163.51  30.0  1
 7H1  Var_04    C5   C4   C3   C2   -163.02  30.0  1
 7H1  Var_05    C6   C5   C4   C3   -164.11  30.0  1
 7H1  Var_06    C7   C6   C5   C4   -168.30  30.0  2
 7H1  Var_07    N1   C7   C6   C5    101.93  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
 7H1  plan-1  N1   0.020
 7H1  plan-1  C8   0.020
 7H1  plan-1  C9   0.020
 7H1  plan-1  C10  0.020
 7H1  plan-1  C11  0.020
 7H1  plan-1  C12  0.020
 7H1  plan-1  C13  0.020
 7H1  plan-1  H4   0.020
 7H1  plan-1  H5   0.020
 7H1  plan-1  H6   0.020
 7H1  plan-1  H7   0.020
 7H1  plan-1  H8   0.020
 7H1  plan-2  O1   0.020
 7H1  plan-2  C    0.020
 7H1  plan-2  N    0.020
 7H1  plan-2  O    0.020
 7H1  plan-2  C1   0.020
 7H1  plan-2  H1   0.020
 7H1  plan-3  C6   0.020
 7H1  plan-3  C7   0.020
 7H1  plan-3  O2   0.020
 7H1  plan-3  N1   0.020
 7H1  plan-3  C8   0.020
 7H1  plan-3  H3   0.020

