# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 00:01:33 2022
#   Inital geometry file: a 188 line input string
#   Ligand name: ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]naphthalene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)C(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C=O
#
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
 H6F  H6F  "~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]naphthalene-2-carboxamide"
  ligand  79  39  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H6F
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
 H6F  O37  O  O     0  -0.475  -21.2155  14.6283  -21.9134
 H6F  C26  C  C     0   0.538  -20.1251  15.1200  -21.6613
 H6F  C27  C  CR6   0  -0.041  -19.2483  14.5542  -20.5899
 H6F  C36  C  CR16  0  -0.293  -17.8373  14.6747  -20.6136
 H6F  C35  C  CR16  0  -0.297  -17.0776  14.1375  -19.6132
 H6F  C28  C  CR16  0  -0.343  -19.8502  13.8812  -19.5566
 H6F  C29  C  CR66  0   0.139  -19.0911  13.3306  -18.5023
 H6F  C30  C  CR16  0  -0.306  -19.7024  12.6519  -17.4213
 H6F  C31  C  CR16  0  -0.254  -18.9429  12.1248  -16.4136
 H6F  C32  C  CR16  0  -0.251  -17.5372  12.2499  -16.4414
 H6F  C33  C  CR16  0  -0.306  -16.9190  12.9001  -17.4745
 H6F  C34  C  CR66  0   0.112  -17.6787  13.4583  -18.5283
 H6F  N25  N  NH1   0  -0.650  -19.6372  16.2023  -22.2974
 H6F  C21  C  CH1   0  -0.189  -20.3509  16.9151  -23.3317
 H6F  C20  C  C     0   0.578  -19.4591  16.9512  -24.5693
 H6F  O38  O  O     0  -0.482  -18.3548  17.4755  -24.5347
 H6F  C22  C  CH1   0  -0.243  -20.7299  18.3387  -22.8930
 H6F  C24  C  CH3   0  -0.655  -21.5815  18.3079  -21.6296
 H6F  C23  C  CH3   0  -0.681  -21.4646  19.0671  -24.0129
 H6F  N19  N  NH1   0  -0.627  -19.9572  16.3632  -25.6667
 H6F  C14  C  CH1   0  -0.223  -19.2710  16.3981  -26.9356
 H6F  C13  C  C     0   0.583  -19.4468  17.7783  -27.5701
 H6F  O39  O  O     0  -0.477  -20.5390  18.3199  -27.6049
 H6F  C15  C  CH2   0  -0.434  -19.8286  15.3348  -27.8807
 H6F  C16  C  CH1   0  -0.235  -19.6680  13.8920  -27.3965
 H6F  C17  C  CH3   0  -0.662  -18.2080  13.5157  -27.1692
 H6F  C18  C  CH3   0  -0.650  -20.3166  12.9476  -28.4036
 H6F  C07  C  CH2   0  -0.474  -18.6330  21.4194  -24.5852
 H6F  C03  C  CH1   0  -0.226  -18.2662  19.6274  -28.6889
 H6F  C06  C  CH2   0  -0.459  -18.6473  21.1873  -26.0856
 H6F  C10  C  C     0   0.566  -16.1202  21.4085  -25.9920
 H6F  C04  C  CH2   0  -0.430  -17.1838  20.5008  -28.0625
 H6F  C02  C  C1    0   0.196  -18.1150  19.4783  -30.1893
 H6F  C05  C  CH1   0  -0.386  -17.3050  20.6235  -26.5431
 H6F  C08  C  CH2   0  -0.256  -17.5881  22.4587  -24.2412
 H6F  N12  N  NH1   0  -0.638  -18.3286  18.3119  -28.0953
 H6F  N09  N  NH1   0  -0.631  -16.3303  22.1708  -24.9049
 H6F  H37  H  HCR6  0   0.260  -17.3396  15.1657  -21.4406
 H6F  H36  H  HCR6  0   0.261  -15.9984  14.2237  -19.6472
 H6F  H12  H  HCR6  0   0.259  -20.9279  13.7755  -19.5324
 H6F  H32  H  HCR6  0   0.258  -20.7815  12.5567  -17.4040
 H6F  H33  H  HCR6  0   0.260  -19.4172  11.6081  -15.5895
 H6F  H34  H  HCR6  0   0.261  -16.9486  11.8270  -15.6376
 H6F  H35  H  HCR6  0   0.258  -15.8401  12.9953  -17.4963
 H6F  H40  H  HNH1  0   0.407  -18.7812  16.6254  -21.9732
 H6F  H7   H  HCH1  0   0.274  -21.2678  16.3615  -23.5409
 H6F  H8   H  HCH1  0   0.236  -19.8025  18.8785  -22.6719
 H6F  H9   H  HCH3  0   0.233  -21.0618  17.8422  -20.7925
 H6F  H10  H  HCH3  0   0.236  -21.8430  19.3229  -21.3283
 H6F  H11  H  HCH3  0   0.219  -22.5128  17.7622  -21.7969
 H6F  H29  H  HCH3  0   0.238  -21.7411  20.0715  -23.6917
 H6F  H30  H  HCH3  0   0.245  -20.8626  19.1719  -24.9154
 H6F  H31  H  HCH3  0   0.226  -22.3820  18.5396  -24.2838
 H6F  H39  H  HNH1  0   0.409  -20.9042  16.0165  -25.6497
 H6F  H24  H  HCH1  0   0.279  -18.2108  16.2073  -26.7576
 H6F  H2   H  HCH2  0   0.247  -19.3253  15.4449  -28.8465
 H6F  H3   H  HCH2  0   0.245  -20.8884  15.5425  -28.0595
 H6F  H25  H  HCH1  0   0.224  -20.2014  13.7821  -26.4460
 H6F  H4   H  HCH3  0   0.231  -17.7448  14.1051  -26.3769
 H6F  H5   H  HCH3  0   0.232  -18.1204  12.4669  -26.8818
 H6F  H6   H  HCH3  0   0.216  -17.6204  13.6596  -28.0794
 H6F  H26  H  HCH3  0   0.228  -20.2577  11.9121  -28.0654
 H6F  H27  H  HCH3  0   0.226  -21.3701  13.1886  -28.5552
 H6F  H28  H  HCH3  0   0.215  -19.8185  13.0086  -29.3739
 H6F  H20  H  HCH2  0   0.250  -19.6060  21.7602  -24.2297
 H6F  H21  H  HCH2  0   0.235  -18.4142  20.4793  -24.0710
 H6F  H14  H  HCH1  0   0.301  -19.2529  20.0836  -28.5486
 H6F  H18  H  HCH2  0   0.231  -18.8568  22.1281  -26.6072
 H6F  H19  H  HCH2  0   0.259  -19.4518  20.4995  -26.3474
 H6F  H15  H  HCH2  0   0.252  -16.2036  20.0956  -28.3188
 H6F  H16  H  HCH2  0   0.251  -17.2419  21.4932  -28.5155
 H6F  H13  H  H     0   0.208  -18.7247  18.6608  -30.6170
 H6F  H17  H  HCH1  0   0.273  -17.2016  19.6212  -26.1060
 H6F  H22  H  HCH2  0   0.231  -17.9440  23.4512  -24.5363
 H6F  H23  H  HCH2  0   0.250  -17.4101  22.4897  -23.1653
 H6F  H1   H  HNH1  0   0.411  -17.4581  17.8134  -27.9848
 H6F  H38  H  HNH1  0   0.389  -15.5210  22.6768  -24.5751
 H6F  O01  O  O     0  -0.359  -17.4175  20.1709  -30.8811
 H6F  O11  O  O     0  -0.501  -15.0057  21.3153  -26.4938

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
 H6F  O01  C02  double    1.202  0.020  1.202
 H6F  C02  C03  single    1.515  0.020  1.515
 H6F  C18  C16  single    1.525  0.020  1.525
 H6F  C03  N12  single    1.445  0.020  1.445
 H6F  C03  C04  single    1.525  0.020  1.525
 H6F  C15  C16  single    1.530  0.020  1.530
 H6F  C15  C14  single    1.528  0.020  1.528
 H6F  N12  C13  single    1.346  0.020  1.346
 H6F  C16  C17  single    1.525  0.020  1.525
 H6F  C04  C05  single    1.529  0.020  1.529
 H6F  C13  O39  double    1.220  0.020  1.220
 H6F  C13  C14  single    1.529  0.020  1.529
 H6F  C14  N19  single    1.443  0.020  1.443
 H6F  C05  C06  single    1.526  0.020  1.526
 H6F  C05  C10  single    1.524  0.020  1.524
 H6F  C06  C07  single    1.518  0.020  1.518
 H6F  N19  C20  single    1.341  0.020  1.341
 H6F  O11  C10  double    1.226  0.020  1.226
 H6F  C10  N09  single    1.344  0.020  1.344
 H6F  C07  C08  single    1.513  0.020  1.513
 H6F  C20  O38  double    1.223  0.020  1.223
 H6F  C20  C21  single    1.526  0.020  1.526
 H6F  N09  C08  single    1.451  0.020  1.451
 H6F  C23  C22  single    1.525  0.020  1.525
 H6F  C21  C22  single    1.537  0.020  1.537
 H6F  C21  N25  single    1.445  0.020  1.445
 H6F  C22  C24  single    1.524  0.020  1.524
 H6F  N25  C26  single    1.347  0.020  1.347
 H6F  O37  C26  double    1.222  0.020  1.222
 H6F  C26  C27  single    1.496  0.020  1.496
 H6F  C36  C27  aromatic  1.416  0.020  1.416
 H6F  C36  C35  aromatic  1.366  0.020  1.366
 H6F  C27  C28  aromatic  1.372  0.020  1.372
 H6F  C35  C34  aromatic  1.414  0.020  1.414
 H6F  C28  C29  aromatic  1.411  0.020  1.411
 H6F  C34  C29  aromatic  1.418  0.020  1.418
 H6F  C34  C33  aromatic  1.414  0.020  1.414
 H6F  C29  C30  aromatic  1.415  0.020  1.415
 H6F  C33  C32  aromatic  1.368  0.020  1.368
 H6F  C30  C31  aromatic  1.368  0.020  1.368
 H6F  C32  C31  aromatic  1.412  0.020  1.412
 H6F  N12  H1   single    0.860  0.020  1.020
 H6F  C15  H2   single    0.970  0.020  1.090
 H6F  C15  H3   single    0.970  0.020  1.090
 H6F  C17  H4   single    0.970  0.020  1.090
 H6F  C17  H5   single    0.970  0.020  1.090
 H6F  C17  H6   single    0.970  0.020  1.090
 H6F  C21  H7   single    0.970  0.020  1.090
 H6F  C22  H8   single    0.970  0.020  1.090
 H6F  C24  H9   single    0.970  0.020  1.090
 H6F  C24  H10  single    0.970  0.020  1.090
 H6F  C24  H11  single    0.970  0.020  1.090
 H6F  C28  H12  single    0.930  0.020  1.080
 H6F  C02  H13  single    0.930  0.020  1.080
 H6F  C03  H14  single    0.970  0.020  1.090
 H6F  C04  H15  single    0.970  0.020  1.090
 H6F  C04  H16  single    0.970  0.020  1.090
 H6F  C05  H17  single    0.970  0.020  1.090
 H6F  C06  H18  single    0.970  0.020  1.090
 H6F  C06  H19  single    0.970  0.020  1.090
 H6F  C07  H20  single    0.970  0.020  1.090
 H6F  C07  H21  single    0.970  0.020  1.090
 H6F  C08  H22  single    0.970  0.020  1.090
 H6F  C08  H23  single    0.970  0.020  1.090
 H6F  C14  H24  single    0.970  0.020  1.090
 H6F  C16  H25  single    0.970  0.020  1.090
 H6F  C18  H26  single    0.970  0.020  1.090
 H6F  C18  H27  single    0.970  0.020  1.090
 H6F  C18  H28  single    0.970  0.020  1.090
 H6F  C23  H29  single    0.970  0.020  1.090
 H6F  C23  H30  single    0.970  0.020  1.090
 H6F  C23  H31  single    0.970  0.020  1.090
 H6F  C30  H32  single    0.930  0.020  1.080
 H6F  C31  H33  single    0.930  0.020  1.080
 H6F  C32  H34  single    0.930  0.020  1.080
 H6F  C33  H35  single    0.930  0.020  1.080
 H6F  C35  H36  single    0.930  0.020  1.080
 H6F  C36  H37  single    0.930  0.020  1.080
 H6F  N09  H38  single    0.860  0.020  1.020
 H6F  N19  H39  single    0.860  0.020  1.020
 H6F  N25  H40  single    0.860  0.020  1.020

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
 H6F  N25  C26  C27  115.47  3.000
 H6F  C27  C26  O37  121.23  3.000
 H6F  N25  C26  O37  123.29  3.000
 H6F  C28  C27  C36  119.43  3.000
 H6F  C28  C27  C26  117.90  3.000
 H6F  C36  C27  C26  122.67  3.000
 H6F  H37  C36  C35  118.81  3.000
 H6F  H37  C36  C27  120.61  3.000
 H6F  C35  C36  C27  120.54  3.000
 H6F  H36  C35  C34  119.07  3.000
 H6F  H36  C35  C36  119.98  3.000
 H6F  C34  C35  C36  120.95  3.000
 H6F  H12  C28  C29  118.72  3.000
 H6F  H12  C28  C27  120.07  3.000
 H6F  C29  C28  C27  121.20  3.000
 H6F  C34  C29  C30  119.16  3.000
 H6F  C30  C29  C28  121.70  3.000
 H6F  C34  C29  C28  119.14  3.000
 H6F  H32  C30  C31  120.50  3.000
 H6F  H32  C30  C29  118.98  3.000
 H6F  C31  C30  C29  120.52  3.000
 H6F  H33  C31  C32  119.59  3.000
 H6F  H33  C31  C30  120.12  3.000
 H6F  C32  C31  C30  120.30  3.000
 H6F  H34  C32  C33  120.05  3.000
 H6F  H34  C32  C31  119.50  3.000
 H6F  C33  C32  C31  120.46  3.000
 H6F  H35  C33  C34  119.04  3.000
 H6F  H35  C33  C32  120.46  3.000
 H6F  C34  C33  C32  120.50  3.000
 H6F  C33  C34  C29  119.07  3.000
 H6F  C33  C34  C35  122.21  3.000
 H6F  C29  C34  C35  118.72  3.000
 H6F  H40  N25  C21  116.26  3.000
 H6F  H40  N25  C26  119.52  3.000
 H6F  C21  N25  C26  123.76  3.000
 H6F  H7   C21  C22  108.50  3.000
 H6F  H7   C21  C20  110.33  3.000
 H6F  C22  C21  C20  110.72  3.000
 H6F  H7   C21  N25  107.58  3.000
 H6F  C22  C21  N25  111.99  3.000
 H6F  C20  C21  N25  107.68  3.000
 H6F  N19  C20  O38  123.13  3.000
 H6F  O38  C20  C21  120.99  3.000
 H6F  N19  C20  C21  115.87  3.000
 H6F  H8   C22  C23  108.71  3.000
 H6F  H8   C22  C24  108.40  3.000
 H6F  C23  C22  C24  110.45  3.000
 H6F  H8   C22  C21  107.76  3.000
 H6F  C24  C22  C21  110.83  3.000
 H6F  C23  C22  C21  110.59  3.000
 H6F  H11  C24  H10  107.62  3.000
 H6F  H11  C24  H9   108.10  3.000
 H6F  H10  C24  H9   107.45  3.000
 H6F  H11  C24  C22  111.08  3.000
 H6F  H10  C24  C22  110.13  3.000
 H6F  H9   C24  C22  112.27  3.000
 H6F  H31  C23  H30  107.75  3.000
 H6F  H31  C23  H29  107.75  3.000
 H6F  H30  C23  H29  107.19  3.000
 H6F  H31  C23  C22  110.86  3.000
 H6F  H30  C23  C22  112.84  3.000
 H6F  H29  C23  C22  110.24  3.000
 H6F  H39  N19  C14  118.01  3.000
 H6F  H39  N19  C20  119.05  3.000
 H6F  C14  N19  C20  122.17  3.000
 H6F  H24  C14  C15  109.49  3.000
 H6F  H24  C14  C13  109.69  3.000
 H6F  C15  C14  C13  109.24  3.000
 H6F  H24  C14  N19  108.31  3.000
 H6F  C13  C14  N19  109.39  3.000
 H6F  C15  C14  N19  110.71  3.000
 H6F  N12  C13  O39  123.84  3.000
 H6F  O39  C13  C14  121.04  3.000
 H6F  N12  C13  C14  115.10  3.000
 H6F  H3   C15  H2   106.37  3.000
 H6F  H3   C15  C16  109.40  3.000
 H6F  H2   C15  C16  109.02  3.000
 H6F  H3   C15  C14  108.80  3.000
 H6F  H2   C15  C14  107.94  3.000
 H6F  C16  C15  C14  114.96  3.000
 H6F  H25  C16  C18  107.68  3.000
 H6F  H25  C16  C17  108.19  3.000
 H6F  C18  C16  C17  110.66  3.000
 H6F  H25  C16  C15  108.55  3.000
 H6F  C17  C16  C15  112.35  3.000
 H6F  C18  C16  C15  109.28  3.000
 H6F  H6   C17  H5   107.63  3.000
 H6F  H6   C17  H4   107.79  3.000
 H6F  H5   C17  H4   107.10  3.000
 H6F  H6   C17  C16  110.99  3.000
 H6F  H5   C17  C16  110.69  3.000
 H6F  H4   C17  C16  112.43  3.000
 H6F  H28  C18  H27  107.72  3.000
 H6F  H28  C18  H26  107.68  3.000
 H6F  H27  C18  H26  107.75  3.000
 H6F  H28  C18  C16  110.98  3.000
 H6F  H27  C18  C16  111.44  3.000
 H6F  H26  C18  C16  111.10  3.000
 H6F  H21  C07  H20  107.08  3.000
 H6F  H21  C07  C08  110.20  3.000
 H6F  H20  C07  C08  109.11  3.000
 H6F  H21  C07  C06  109.58  3.000
 H6F  H20  C07  C06  111.19  3.000
 H6F  C08  C07  C06  109.65  3.000
 H6F  H14  C03  N12  106.71  3.000
 H6F  H14  C03  C02  104.92  3.000
 H6F  N12  C03  C02  108.76  3.000
 H6F  H14  C03  C04  110.36  3.000
 H6F  N12  C03  C04  112.54  3.000
 H6F  C02  C03  C04  113.09  3.000
 H6F  H19  C06  H18  106.63  3.000
 H6F  H19  C06  C05  110.12  3.000
 H6F  H18  C06  C05  110.04  3.000
 H6F  H19  C06  C07  109.92  3.000
 H6F  H18  C06  C07  109.93  3.000
 H6F  C05  C06  C07  110.15  3.000
 H6F  O11  C10  N09  121.08  3.000
 H6F  N09  C10  C05  117.58  3.000
 H6F  O11  C10  C05  121.30  3.000
 H6F  H16  C04  H15  106.73  3.000
 H6F  H16  C04  C05  109.57  3.000
 H6F  H15  C04  C05  109.53  3.000
 H6F  H16  C04  C03  108.18  3.000
 H6F  H15  C04  C03  109.16  3.000
 H6F  C05  C04  C03  113.44  3.000
 H6F  H13  C02  O01  121.55  3.000
 H6F  H13  C02  C03  113.62  3.000
 H6F  O01  C02  C03  124.83  3.000
 H6F  H17  C05  C04  108.35  3.000
 H6F  H17  C05  C10  104.64  3.000
 H6F  C04  C05  C10  109.81  3.000
 H6F  H17  C05  C06  107.50  3.000
 H6F  C10  C05  C06  112.64  3.000
 H6F  C04  C05  C06  113.41  3.000
 H6F  H23  C08  H22  107.04  3.000
 H6F  H23  C08  N09  108.38  3.000
 H6F  H22  C08  N09  109.77  3.000
 H6F  H23  C08  C07  110.88  3.000
 H6F  H22  C08  C07  109.69  3.000
 H6F  N09  C08  C07  110.99  3.000
 H6F  H1   N12  C03  117.23  3.000
 H6F  H1   N12  C13  118.57  3.000
 H6F  C03  N12  C13  123.87  3.000
 H6F  H38  N09  C08  116.48  3.000
 H6F  H38  N09  C10  115.03  3.000
 H6F  C08  N09  C10  128.16  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
 H6F  CONST_01  C34  C35  C36  C27     0.00   0.0  0
 H6F  CONST_02  C34  C29  C28  C27     0.00   0.0  0
 H6F  CONST_03  C30  C29  C28  C27   180.00   0.0  0
 H6F  CONST_04  C29  C28  C27  C36     0.00   0.0  0
 H6F  CONST_05  C29  C34  C35  C36     0.00   0.0  0
 H6F  CONST_06  C33  C34  C35  C36   180.00   0.0  0
 H6F  CONST_07  C28  C27  C36  C35     0.00   0.0  0
 H6F  CONST_08  C28  C29  C34  C35     0.00   0.0  0
 H6F  CONST_09  C30  C29  C34  C35   180.00   0.0  0
 H6F  CONST_10  C32  C33  C34  C35   180.00   0.0  0
 H6F  CONST_11  C33  C34  C29  C28   180.00   0.0  0
 H6F  CONST_12  C31  C30  C29  C28   180.00   0.0  0
 H6F  CONST_13  C32  C33  C34  C29     0.00   0.0  0
 H6F  CONST_14  C32  C31  C30  C29     0.00   0.0  0
 H6F  CONST_15  C33  C34  C29  C30     0.00   0.0  0
 H6F  CONST_16  C33  C32  C31  C30     0.00   0.0  0
 H6F  CONST_17  C34  C29  C30  C31     0.00   0.0  0
 H6F  CONST_18  C34  C33  C32  C31     0.00   0.0  0
 H6F  CONST_19  C08  N09  C10  C05     0.00   0.0  0
 H6F  CONST_20  C35  C36  C27  C26   180.00   0.0  0
 H6F  CONST_21  C29  C28  C27  C26   180.00   0.0  0
 H6F  CONST_22  O11  C10  N09  C08   180.00   0.0  0
 H6F  CONST_23  H36  C35  C36  C27   180.00   0.0  0
 H6F  CONST_24  H12  C28  C27  C36   180.00   0.0  0
 H6F  CONST_25  H35  C33  C34  C35     0.00   0.0  0
 H6F  CONST_26  H37  C36  C27  C28   180.00   0.0  0
 H6F  CONST_27  H32  C30  C29  C28     0.00   0.0  0
 H6F  CONST_28  H36  C35  C34  C29   180.00   0.0  0
 H6F  CONST_29  H35  C33  C34  C29   180.00   0.0  0
 H6F  CONST_30  H33  C31  C30  C29   180.00   0.0  0
 H6F  CONST_31  H12  C28  C29  C30     0.00   0.0  0
 H6F  CONST_32  H34  C32  C31  C30   180.00   0.0  0
 H6F  CONST_33  H35  C33  C32  C31   180.00   0.0  0
 H6F  CONST_34  H32  C30  C31  C32   180.00   0.0  0
 H6F  CONST_35  H36  C35  C34  C33     0.00   0.0  0
 H6F  CONST_36  H33  C31  C32  C33   180.00   0.0  0
 H6F  CONST_37  H37  C36  C35  C34   180.00   0.0  0
 H6F  CONST_38  H12  C28  C29  C34   180.00   0.0  0
 H6F  CONST_39  H32  C30  C29  C34   180.00   0.0  0
 H6F  CONST_40  H34  C32  C33  C34   180.00   0.0  0
 H6F  CONST_41  H38  N09  C10  C05   180.00   0.0  0
 H6F  CONST_42  H38  N09  C10  O11     0.00   0.0  0
 H6F  CONST_43  C21  N25  C26  C27   180.00   0.0  0
 H6F  CONST_44  H40  N25  C26  C27     0.00   0.0  0
 H6F  CONST_45  C21  N25  C26  O37     0.00   0.0  0
 H6F  CONST_46  C14  N19  C20  C21   180.00   0.0  0
 H6F  CONST_47  C14  N19  C20  O38     0.00   0.0  0
 H6F  CONST_48  C03  N12  C13  C14   180.00   0.0  0
 H6F  CONST_49  C03  N12  C13  O39     0.00   0.0  0
 H6F  CONST_50  H40  N25  C26  O37   180.00   0.0  0
 H6F  CONST_51  H39  N19  C20  C21     0.00   0.0  0
 H6F  CONST_52  H39  N19  C20  O38   180.00   0.0  0
 H6F  CONST_53  H1   N12  C13  C14     0.00   0.0  0
 H6F  CONST_54  H1   N12  C13  O39   180.00   0.0  0
 H6F  Var_01    C10  N09  C08  C07    20.68  30.0  1
 H6F  Var_02    N09  C08  C07  C06   -47.45  30.0  1
 H6F  Var_03    C08  C07  C06  C05    63.01  30.0  1
 H6F  Var_04    H38  N09  C08  C07  -166.31  30.0  1
 H6F  Var_05    H22  C08  C07  C06    74.02  30.0  1
 H6F  Var_06    H23  C08  C07  C06  -167.97  30.0  1
 H6F  Var_07    H22  C08  N09  C10  -100.74  30.0  1
 H6F  Var_08    H23  C08  N09  C10   142.67  30.0  1
 H6F  Var_09    H20  C07  C06  C05  -176.24  30.0  1
 H6F  Var_10    H21  C07  C06  C05   -58.06  30.0  1
 H6F  Var_11    H18  C06  C07  C08   -58.40  30.0  1
 H6F  Var_12    H19  C06  C07  C08  -175.47  30.0  1
 H6F  Var_13    H20  C07  C08  N09  -169.45  30.0  1
 H6F  Var_14    H21  C07  C08  N09    73.25  30.0  1
 H6F  Var_15    C36  C27  C26  O37   152.68  30.0  2
 H6F  Var_16    C28  C27  C26  O37   -26.59  30.0  2
 H6F  Var_17    N25  C26  C27  C36   -28.28  30.0  2
 H6F  Var_18    N25  C26  C27  C28   152.46  30.0  2
 H6F  Var_19    C18  C16  C15  C14   177.66  30.0  3
 H6F  Var_20    C17  C16  C15  C14   -59.12  30.0  3
 H6F  Var_21    H29  C23  C22  C21   179.32  30.0  3
 H6F  Var_22    H30  C23  C22  C21   -60.87  30.0  3
 H6F  Var_23    H31  C23  C22  C21    60.09  30.0  3
 H6F  Var_24    H9   C24  C22  C21    60.27  30.0  3
 H6F  Var_25    H10  C24  C22  C21   179.95  30.0  3
 H6F  Var_26    H11  C24  C22  C21   -60.91  30.0  3
 H6F  Var_27    H29  C23  C22  C24    56.26  30.0  3
 H6F  Var_28    H30  C23  C22  C24   176.06  30.0  3
 H6F  Var_29    H31  C23  C22  C24   -62.97  30.0  3
 H6F  Var_30    H9   C24  C22  C23  -176.81  30.0  3
 H6F  Var_31    H10  C24  C22  C23   -57.13  30.0  3
 H6F  Var_32    H11  C24  C22  C23    62.01  30.0  3
 H6F  Var_33    H25  C16  C15  C14    60.48  30.0  3
 H6F  Var_34    H26  C18  C16  C15  -177.51  30.0  3
 H6F  Var_35    H27  C18  C16  C15   -57.34  30.0  3
 H6F  Var_36    H28  C18  C16  C15    62.71  30.0  3
 H6F  Var_37    H4   C17  C16  C15    63.60  30.0  3
 H6F  Var_38    H5   C17  C16  C15  -176.67  30.0  3
 H6F  Var_39    H6   C17  C16  C15   -57.22  30.0  3
 H6F  Var_40    H26  C18  C16  C17    58.26  30.0  3
 H6F  Var_41    H27  C18  C16  C17   178.44  30.0  3
 H6F  Var_42    H28  C18  C16  C17   -61.51  30.0  3
 H6F  Var_43    H2   C15  C16  C17    62.20  30.0  2
 H6F  Var_44    H3   C15  C16  C17   178.14  30.0  2
 H6F  Var_45    H2   C15  C16  C18   -61.03  30.0  2
 H6F  Var_46    H3   C15  C16  C18    54.92  30.0  2
 H6F  Var_47    H4   C17  C16  C18  -173.95  30.0  3
 H6F  Var_48    H5   C17  C16  C18   -54.22  30.0  3
 H6F  Var_49    H6   C17  C16  C18    65.23  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 H6F  chir_01  C21  C20  C22  N25  positiv
 H6F  chir_02  C14  N19  C13  C15  positiv
 H6F  chir_03  C03  N12  C04  C02  negativ
 H6F  chir_04  C05  C04  C06  C10  positiv

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
 H6F  plan-1  C03  0.020
 H6F  plan-1  C02  0.020
 H6F  plan-1  H13  0.020
 H6F  plan-1  O01  0.020
 H6F  plan-2  C26  0.020
 H6F  plan-2  C27  0.020
 H6F  plan-2  C36  0.020
 H6F  plan-2  C35  0.020
 H6F  plan-2  C28  0.020
 H6F  plan-2  C29  0.020
 H6F  plan-2  C30  0.020
 H6F  plan-2  C31  0.020
 H6F  plan-2  C32  0.020
 H6F  plan-2  C33  0.020
 H6F  plan-2  C34  0.020
 H6F  plan-2  H37  0.020
 H6F  plan-2  H36  0.020
 H6F  plan-2  H12  0.020
 H6F  plan-2  H32  0.020
 H6F  plan-2  H33  0.020
 H6F  plan-2  H34  0.020
 H6F  plan-2  H35  0.020
 H6F  plan-3  C21  0.020
 H6F  plan-3  C20  0.020
 H6F  plan-3  O38  0.020
 H6F  plan-3  N19  0.020
 H6F  plan-3  C14  0.020
 H6F  plan-3  H39  0.020
 H6F  plan-4  C14  0.020
 H6F  plan-4  C13  0.020
 H6F  plan-4  O39  0.020
 H6F  plan-4  C03  0.020
 H6F  plan-4  N12  0.020
 H6F  plan-4  H1   0.020
 H6F  plan-5  O37  0.020
 H6F  plan-5  C26  0.020
 H6F  plan-5  C27  0.020
 H6F  plan-5  N25  0.020
 H6F  plan-5  C21  0.020
 H6F  plan-5  H40  0.020
 H6F  plan-6  C10  0.020
 H6F  plan-6  C05  0.020
 H6F  plan-6  C08  0.020
 H6F  plan-6  N09  0.020
 H6F  plan-6  H38  0.020
 H6F  plan-6  O11  0.020

