# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 02:55:41 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[C@H]6NC(=O)c7ccc(O)cc67)cc23)c1
#
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
 F0K  F0K  (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one  ligand  67  39  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F0K
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
 F0K  C4   C  CR16  0  -0.347   4.9159   1.3066   3.0708
 F0K  C5   C  CR6   0   0.382   3.5320   1.0941   3.1617
 F0K  C6   C  CR16  0  -0.460   2.8584   0.3397   2.2008
 F0K  C8   C  CR5   0   0.502   5.4746  -0.6818  -0.1242
 F0K  C10  C  CR56  0   0.165   3.6010  -0.1830   1.1623
 F0K  C15  C  CR5   0   0.044   2.1018  -0.3599  -0.8516
 F0K  C17  C  CR56  0   0.051   2.2550   0.7924  -1.6895
 F0K  C20  C  CR16  0  -0.285   1.8414   2.9048  -3.4640
 F0K  C21  C  CR16  0  -0.311   0.7719   2.0818  -3.1684
 F0K  C24  C  CR56  0   0.042  -4.8863  -2.7418   0.3135
 F0K  C26  C  CR16  0  -0.317  -2.8210  -3.7678   0.9662
 F0K  C28  C  CR16  0  -0.350  -3.1012  -1.3961   1.3299
 F0K  O1   O  OH1   0  -0.625   2.8994   1.6453   4.2105
 F0K  O2   O  O     0  -0.480   6.6264  -0.7404  -0.5251
 F0K  C3   C  CR16  0  -0.285   5.6407   0.7651   2.0256
 F0K  N7   N  NR15  0  -0.656   4.3894  -1.2534  -0.6966
 F0K  C9   C  CR56  0  -0.127   4.9669   0.0158   1.0721
 F0K  C11  C  CR15  0  -0.228   3.1357  -1.0215  -0.0015
 F0K  N13  N  NR15  0  -0.744   0.1302   0.0951  -1.7908
 F0K  C14  C  CR5   0   0.287   0.7921  -0.7483  -0.9424
 F0K  C16  C  CR56  0   0.337   0.9916   1.0377  -2.2724
 F0K  C18  C  CR16  0  -0.375   3.3189   1.6460  -2.0069
 F0K  C19  C  CR16  0  -0.264   3.1019   2.6909  -2.8841
 F0K  N22  N  NH1   0  -0.573  -0.0655  -1.4780   1.1940
 F0K  C23  C  CR56  0   0.383  -4.3712  -1.5089   0.7746
 F0K  C25  C  CR16  0  -0.339  -4.0881  -3.8847   0.4260
 F0K  C27  C  CR6   0   0.070  -2.3180  -2.5347   1.4169
 F0K  C29  C  CH2   0  -0.386  -0.9030  -2.4074   1.9384
 F0K  C30  C  CR15  0  -0.433  -6.1946  -2.4735  -0.1966
 F0K  C31  C  CR15  0  -0.028  -6.4089  -1.1364  -0.0301
 F0K  N32  N  NR5   0  -0.516  -5.3216  -0.5494   0.5598
 F0K  C33  C  CH2   0  -0.421  -5.1828   0.8639   0.8563
 F0K  C34  C  CR5   0   0.130  -4.2045   1.5738  -0.0223
 F0K  C35  C  CR15  0  -0.101  -4.4306   2.1474  -1.2441
 F0K  N36  N  NR5   0  -0.397  -3.2328   2.6660  -1.6394
 F0K  C37  C  CR15  0   0.087  -2.3435   2.3902  -0.6624
 F0K  N38  N  N     0  -0.447  -2.8943   1.7367   0.3282
 F0K  C39  C  CH3   0  -0.529  -2.9687   3.3752  -2.8715
 F0K  H1   H  HCR6  0   0.270   5.4091   1.8961   3.8331
 F0K  H2   H  HCR6  0   0.278   1.7911   0.1546   2.2670
 F0K  H3   H  HCR6  0   0.252   1.7056   3.7271  -4.1541
 F0K  H4   H  HCR6  0   0.257  -0.1977   2.2391  -3.6242
 F0K  H6   H  HCR6  0   0.258  -2.7229  -0.4334   1.6514
 F0K  H7   H  HOH1  0   0.479   1.9580   1.4387   4.1857
 F0K  H8   H  HCR6  0   0.263   6.7094   0.9257   1.9609
 F0K  H9   H  HNR5  0   0.398   4.4393  -1.7927  -1.5462
 F0K  H10  H  HCR5  0   0.290   2.7329  -1.9687   0.3752
 F0K  H13  H  HNR5  0   0.403  -0.8417   0.0068  -2.0390
 F0K  H14  H  HCR6  0   0.240   4.2998   1.5028  -1.5738
 F0K  H15  H  HCR6  0   0.248   3.9180   3.3566  -3.1339
 F0K  H16  H  HNH1  0   0.352  -0.4534  -0.5446   1.2666
 F0K  H18  H  HCR6  0   0.242  -4.4507  -4.8466   0.0844
 F0K  H19  H  HCH2  0   0.240  -0.4176  -3.3875   1.9366
 F0K  H20  H  HCH2  0   0.254  -0.9159  -2.0714   2.9781
 F0K  H21  H  HCR5  0   0.245  -6.8878  -3.1789  -0.6268
 F0K  H22  H  HCR5  0   0.282  -7.2718  -0.5413  -0.2876
 F0K  H23  H  HCH2  0   0.280  -6.1726   1.3082   0.7592
 F0K  H24  H  HCH2  0   0.273  -4.8847   0.9807   1.9005
 F0K  H25  H  HCR5  0   0.291  -5.3224   2.2369  -1.8430
 F0K  H26  H  HCR5  0   0.276  -1.3117   2.7055  -0.7179
 F0K  H27  H  HCH3  0   0.271  -3.7244   4.1400  -3.0332
 F0K  H28  H  HCH3  0   0.262  -1.9983   3.8601  -2.8034
 F0K  H29  H  HCH3  0   0.263  -2.9660   2.6936  -3.7204
 F0K  C12  C  CH2   0  -0.350   0.0708  -1.8281  -0.2118
 F0K  H5   H  HCR6  0   0.239  -2.1907  -4.6468   1.0397
 F0K  H11  H  HCH2  0   0.237  -0.8917  -2.0195  -0.7075
 F0K  H12  H  HCH2  0   0.251   0.6383  -2.7611  -0.2787

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
 F0K  C30  C31  aromatic  1.364  0.020  1.364
 F0K  C30  C24  aromatic  1.430  0.020  1.430
 F0K  C31  N32  aromatic  1.369  0.020  1.369
 F0K  C25  C24  aromatic  1.399  0.020  1.399
 F0K  C25  C26  aromatic  1.382  0.020  1.382
 F0K  C24  C23  aromatic  1.413  0.020  1.413
 F0K  C26  C27  aromatic  1.406  0.020  1.406
 F0K  N32  C23  aromatic  1.368  0.020  1.368
 F0K  N32  C33  single    1.451  0.020  1.451
 F0K  C23  C28  aromatic  1.391  0.020  1.391
 F0K  C33  C34  single    1.494  0.020  1.494
 F0K  C27  C28  aromatic  1.385  0.020  1.385
 F0K  C27  C29  single    1.513  0.020  1.513
 F0K  C35  C34  aromatic  1.369  0.020  1.369
 F0K  C35  N36  aromatic  1.364  0.020  1.364
 F0K  C34  N38  aromatic  1.366  0.020  1.366
 F0K  C29  N22  single    1.456  0.020  1.456
 F0K  O2   C8   double    1.221  0.020  1.221
 F0K  N36  C39  single    1.446  0.020  1.446
 F0K  N36  C37  aromatic  1.350  0.020  1.350
 F0K  C8   N7   single    1.354  0.020  1.354
 F0K  C8   C9   single    1.475  0.020  1.475
 F0K  N7   C11  single    1.452  0.020  1.452
 F0K  N22  C12  single    1.455  0.020  1.455
 F0K  N38  C37  aromatic  1.308  0.020  1.308
 F0K  C12  C14  single    1.490  0.020  1.490
 F0K  C9   C3   aromatic  1.387  0.020  1.387
 F0K  C9   C10  aromatic  1.383  0.020  1.383
 F0K  C11  C10  single    1.508  0.020  1.508
 F0K  C11  C15  single    1.493  0.020  1.493
 F0K  C3   C4   aromatic  1.382  0.020  1.382
 F0K  C10  C6   aromatic  1.380  0.020  1.380
 F0K  C14  C15  aromatic  1.369  0.020  1.369
 F0K  C14  N13  aromatic  1.367  0.020  1.367
 F0K  C15  C17  aromatic  1.433  0.020  1.433
 F0K  C4   C5   aromatic  1.403  0.020  1.403
 F0K  C6   C5   aromatic  1.395  0.020  1.395
 F0K  C5   O1   single    1.343  0.020  1.343
 F0K  N13  C16  aromatic  1.365  0.020  1.365
 F0K  C17  C18  aromatic  1.400  0.020  1.400
 F0K  C17  C16  aromatic  1.413  0.020  1.413
 F0K  C18  C19  aromatic  1.381  0.020  1.381
 F0K  C16  C21  aromatic  1.393  0.020  1.393
 F0K  C19  C20  aromatic  1.404  0.020  1.404
 F0K  C21  C20  aromatic  1.381  0.020  1.381
 F0K  C4   H1   single    0.930  0.020  1.080
 F0K  C6   H2   single    0.930  0.020  1.080
 F0K  C20  H3   single    0.930  0.020  1.080
 F0K  C21  H4   single    0.930  0.020  1.080
 F0K  C26  H5   single    0.930  0.020  1.080
 F0K  C28  H6   single    0.930  0.020  1.080
 F0K  O1   H7   single    0.850  0.020  0.980
 F0K  C3   H8   single    0.930  0.020  1.080
 F0K  N7   H9   single    0.860  0.020  1.020
 F0K  C11  H10  single    0.970  0.020  1.090
 F0K  C12  H11  single    0.970  0.020  1.090
 F0K  C12  H12  single    0.970  0.020  1.090
 F0K  N13  H13  single    0.860  0.020  1.020
 F0K  C18  H14  single    0.930  0.020  1.080
 F0K  C19  H15  single    0.930  0.020  1.080
 F0K  N22  H16  single    0.890  0.020  1.040
 F0K  C25  H18  single    0.930  0.020  1.080
 F0K  C29  H19  single    0.970  0.020  1.090
 F0K  C29  H20  single    0.970  0.020  1.090
 F0K  C30  H21  single    0.930  0.020  1.080
 F0K  C31  H22  single    0.930  0.020  1.080
 F0K  C33  H23  single    0.970  0.020  1.090
 F0K  C33  H24  single    0.970  0.020  1.090
 F0K  C35  H25  single    0.930  0.020  1.080
 F0K  C37  H26  single    0.930  0.020  1.080
 F0K  C39  H27  single    0.970  0.020  1.090
 F0K  C39  H28  single    0.970  0.020  1.090
 F0K  C39  H29  single    0.970  0.020  1.090

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
 F0K  H1   C4   C3   120.46  3.000
 F0K  H1   C4   C5   119.09  3.000
 F0K  C3   C4   C5   120.45  3.000
 F0K  O1   C5   C6   122.16  3.000
 F0K  O1   C5   C4   116.94  3.000
 F0K  C6   C5   C4   120.90  3.000
 F0K  H2   C6   C10  120.71  3.000
 F0K  H2   C6   C5   121.68  3.000
 F0K  C10  C6   C5   117.61  3.000
 F0K  C9   C8   N7   105.47  3.000
 F0K  C9   C8   O2   127.86  3.000
 F0K  N7   C8   O2   126.67  3.000
 F0K  C11  C10  C9   109.53  3.000
 F0K  C11  C10  C6   128.72  3.000
 F0K  C9   C10  C6   121.75  3.000
 F0K  C14  C15  C11  125.06  3.000
 F0K  C14  C15  C17  106.96  3.000
 F0K  C11  C15  C17  127.97  3.000
 F0K  C18  C17  C16  118.69  3.000
 F0K  C16  C17  C15  106.57  3.000
 F0K  C18  C17  C15  134.74  3.000
 F0K  H3   C20  C19  119.46  3.000
 F0K  H3   C20  C21  119.47  3.000
 F0K  C19  C20  C21  121.07  3.000
 F0K  H4   C21  C16  121.38  3.000
 F0K  H4   C21  C20  121.10  3.000
 F0K  C16  C21  C20  117.51  3.000
 F0K  C30  C24  C25  134.78  3.000
 F0K  C25  C24  C23  118.59  3.000
 F0K  C30  C24  C23  106.63  3.000
 F0K  H5   C26  C27  118.78  3.000
 F0K  H5   C26  C25  119.39  3.000
 F0K  C27  C26  C25  121.82  3.000
 F0K  H6   C28  C27  120.97  3.000
 F0K  H6   C28  C23  120.64  3.000
 F0K  C27  C28  C23  118.35  3.000
 F0K  H7   O1   C5   110.60  3.000
 F0K  H8   C3   C9   121.23  3.000
 F0K  H8   C3   C4   120.31  3.000
 F0K  C9   C3   C4   118.46  3.000
 F0K  H9   N7   C11  122.13  3.000
 F0K  H9   N7   C8   122.88  3.000
 F0K  C11  N7   C8   114.98  3.000
 F0K  C3   C9   C10  120.82  3.000
 F0K  C10  C9   C8   108.96  3.000
 F0K  C3   C9   C8   130.22  3.000
 F0K  H10  C11  N7   110.11  3.000
 F0K  H10  C11  C15  108.91  3.000
 F0K  N7   C11  C15  113.33  3.000
 F0K  H10  C11  C10  109.19  3.000
 F0K  C15  C11  C10  113.99  3.000
 F0K  N7   C11  C10  101.06  3.000
 F0K  H13  N13  C16  125.65  3.000
 F0K  H13  N13  C14  124.48  3.000
 F0K  C16  N13  C14  109.84  3.000
 F0K  N13  C14  C12  121.12  3.000
 F0K  N13  C14  C15  109.23  3.000
 F0K  C12  C14  C15  129.51  3.000
 F0K  N13  C16  C21  130.17  3.000
 F0K  C21  C16  C17  122.44  3.000
 F0K  N13  C16  C17  107.39  3.000
 F0K  H14  C18  C19  119.79  3.000
 F0K  H14  C18  C17  121.16  3.000
 F0K  C19  C18  C17  119.05  3.000
 F0K  H15  C19  C18  119.56  3.000
 F0K  H15  C19  C20  119.21  3.000
 F0K  C18  C19  C20  121.23  3.000
 F0K  H16  N22  C29  109.34  3.000
 F0K  H16  N22  C12  109.07  3.000
 F0K  C29  N22  C12  113.22  3.000
 F0K  N32  C23  C28  129.83  3.000
 F0K  C28  C23  C24  122.26  3.000
 F0K  N32  C23  C24  107.91  3.000
 F0K  H18  C25  C26  120.34  3.000
 F0K  H18  C25  C24  120.61  3.000
 F0K  C26  C25  C24  119.04  3.000
 F0K  C29  C27  C28  118.77  3.000
 F0K  C29  C27  C26  121.24  3.000
 F0K  C28  C27  C26  119.92  3.000
 F0K  H20  C29  H19  106.40  3.000
 F0K  H20  C29  C27  110.04  3.000
 F0K  H19  C29  C27  109.81  3.000
 F0K  H20  C29  N22  107.28  3.000
 F0K  H19  C29  N22  108.42  3.000
 F0K  C27  C29  N22  114.55  3.000
 F0K  H21  C30  C31  126.06  3.000
 F0K  H21  C30  C24  127.43  3.000
 F0K  C31  C30  C24  106.51  3.000
 F0K  H22  C31  N32  120.08  3.000
 F0K  H22  C31  C30  129.55  3.000
 F0K  N32  C31  C30  110.36  3.000
 F0K  C33  N32  C31  125.57  3.000
 F0K  C33  N32  C23  125.80  3.000
 F0K  C31  N32  C23  108.59  3.000
 F0K  H24  C33  H23  106.83  3.000
 F0K  H24  C33  C34  109.43  3.000
 F0K  H23  C33  C34  110.41  3.000
 F0K  H24  C33  N32  109.01  3.000
 F0K  H23  C33  N32  106.99  3.000
 F0K  C34  C33  N32  113.91  3.000
 F0K  N38  C34  C35  109.73  3.000
 F0K  N38  C34  C33  122.25  3.000
 F0K  C35  C34  C33  128.02  3.000
 F0K  H25  C35  N36  122.27  3.000
 F0K  H25  C35  C34  131.87  3.000
 F0K  N36  C35  C34  105.85  3.000
 F0K  C39  N36  C37  126.64  3.000
 F0K  C37  N36  C35  106.92  3.000
 F0K  C39  N36  C35  126.43  3.000
 F0K  H26  C37  N38  125.93  3.000
 F0K  H26  C37  N36  122.17  3.000
 F0K  N38  C37  N36  111.89  3.000
 F0K  C37  N38  C34  105.61  3.000
 F0K  H29  C39  H28  109.03  3.000
 F0K  H29  C39  H27  109.04  3.000
 F0K  H28  C39  H27  108.42  3.000
 F0K  H29  C39  N36  110.97  3.000
 F0K  H28  C39  N36  109.17  3.000
 F0K  H27  C39  N36  110.17  3.000
 F0K  H12  C12  H11  106.14  3.000
 F0K  H12  C12  N22  108.23  3.000
 F0K  H11  C12  N22  113.29  3.000
 F0K  H12  C12  C14  109.69  3.000
 F0K  H11  C12  C14  109.21  3.000
 F0K  N22  C12  C14  110.16  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
 F0K  CONST_01  C10  C9   C3   C4     0.00   0.0  0
 F0K  CONST_02  C10  C6   C5   C4     0.00   0.0  0
 F0K  CONST_03  C9   C3   C4   C5     0.00   0.0  0
 F0K  CONST_04  C9   C10  C6   C5     0.00   0.0  0
 F0K  CONST_05  C3   C9   C10  C6     0.00   0.0  0
 F0K  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 F0K  CONST_07  C16  N13  C14  C15    0.00   0.0  0
 F0K  CONST_08  C19  C18  C17  C15  180.00   0.0  0
 F0K  CONST_09  N13  C16  C17  C15    0.00   0.0  0
 F0K  CONST_10  C21  C16  C17  C15  180.00   0.0  0
 F0K  CONST_11  N13  C14  C15  C17    0.00   0.0  0
 F0K  CONST_12  C20  C19  C18  C17    0.00   0.0  0
 F0K  CONST_13  C14  N13  C16  C17    0.00   0.0  0
 F0K  CONST_14  C20  C21  C16  C17    0.00   0.0  0
 F0K  CONST_15  N13  C16  C21  C20  180.00   0.0  0
 F0K  CONST_16  C14  N13  C16  C21  180.00   0.0  0
 F0K  CONST_17  C18  C17  C16  C21    0.00   0.0  0
 F0K  CONST_18  C18  C19  C20  C21    0.00   0.0  0
 F0K  CONST_19  N32  C31  C30  C24    0.00   0.0  0
 F0K  CONST_20  C27  C26  C25  C24    0.00   0.0  0
 F0K  CONST_21  C31  N32  C23  C24    0.00   0.0  0
 F0K  CONST_22  C27  C28  C23  C24    0.00   0.0  0
 F0K  CONST_23  C30  C24  C25  C26  180.00   0.0  0
 F0K  CONST_24  C23  C24  C25  C26    0.00   0.0  0
 F0K  CONST_25  C23  C28  C27  C26    0.00   0.0  0
 F0K  CONST_26  C30  C24  C23  C28  180.00   0.0  0
 F0K  CONST_27  C25  C24  C23  C28    0.00   0.0  0
 F0K  CONST_28  C31  N32  C23  C28  180.00   0.0  0
 F0K  CONST_29  C25  C26  C27  C28    0.00   0.0  0
 F0K  CONST_30  C18  C17  C16  N13  180.00   0.0  0
 F0K  CONST_31  C18  C17  C15  C14  180.00   0.0  0
 F0K  CONST_32  C16  C17  C15  C14    0.00   0.0  0
 F0K  CONST_33  C19  C18  C17  C16    0.00   0.0  0
 F0K  CONST_34  C19  C20  C21  C16    0.00   0.0  0
 F0K  CONST_35  C31  C30  C24  C23    0.00   0.0  0
 F0K  CONST_36  C30  C31  N32  C23    0.00   0.0  0
 F0K  CONST_37  C31  C30  C24  C25  180.00   0.0  0
 F0K  CONST_38  N32  C23  C24  C25  180.00   0.0  0
 F0K  CONST_39  N32  C23  C28  C27  180.00   0.0  0
 F0K  CONST_40  N32  C23  C24  C30    0.00   0.0  0
 F0K  CONST_41  C37  N36  C35  C34    0.00   0.0  0
 F0K  CONST_42  N36  C37  N38  C34    0.00   0.0  0
 F0K  CONST_43  C37  N38  C34  C35    0.00   0.0  0
 F0K  CONST_44  N38  C37  N36  C35    0.00   0.0  0
 F0K  CONST_45  N38  C34  C35  N36    0.00   0.0  0
 F0K  CONST_46  N13  C14  C15  C11  180.00   0.0  0
 F0K  CONST_47  C18  C17  C15  C11    0.00   0.0  0
 F0K  CONST_48  C16  C17  C15  C11  180.00   0.0  0
 F0K  CONST_49  C11  N7   C8   C9     0.00   0.0  0
 F0K  CONST_50  O1   C5   C6   C10  180.00   0.0  0
 F0K  CONST_51  C12  C14  C15  C17  180.00   0.0  0
 F0K  CONST_52  C33  N32  C23  C24  180.00   0.0  0
 F0K  CONST_53  C33  N32  C23  C28    0.00   0.0  0
 F0K  CONST_54  C3   C4   C5   O1   180.00   0.0  0
 F0K  CONST_55  C12  C14  C15  C11    0.00   0.0  0
 F0K  CONST_56  C16  N13  C14  C12  180.00   0.0  0
 F0K  CONST_57  C29  C27  C28  C23  180.00   0.0  0
 F0K  CONST_58  C29  C27  C26  C25  180.00   0.0  0
 F0K  CONST_59  C33  N32  C31  C30  180.00   0.0  0
 F0K  CONST_60  N36  C35  C34  C33  180.00   0.0  0
 F0K  CONST_61  C37  N38  C34  C33  180.00   0.0  0
 F0K  CONST_62  C39  N36  C35  C34  180.00   0.0  0
 F0K  CONST_63  C39  N36  C37  N38  180.00   0.0  0
 F0K  CONST_64  C11  N7   C8   O2   180.00   0.0  0
 F0K  CONST_65  H2   C6   C5   C4   180.00   0.0  0
 F0K  CONST_66  H8   C3   C4   C5   180.00   0.0  0
 F0K  CONST_67  H1   C4   C5   C6   180.00   0.0  0
 F0K  CONST_68  H13  N13  C14  C15  180.00   0.0  0
 F0K  CONST_69  H14  C18  C17  C15    0.00   0.0  0
 F0K  CONST_70  H15  C19  C18  C17  180.00   0.0  0
 F0K  CONST_71  H4   C21  C16  C17  180.00   0.0  0
 F0K  CONST_72  H22  C31  C30  C24  180.00   0.0  0
 F0K  CONST_73  H5   C26  C25  C24  180.00   0.0  0
 F0K  CONST_74  H6   C28  C23  C24  180.00   0.0  0
 F0K  CONST_75  H3   C20  C21  C16  180.00   0.0  0
 F0K  CONST_76  H21  C30  C24  C23  180.00   0.0  0
 F0K  CONST_77  H18  C25  C24  C23  180.00   0.0  0
 F0K  CONST_78  H26  C37  N38  C34  180.00   0.0  0
 F0K  CONST_79  H25  C35  N36  C37  180.00   0.0  0
 F0K  CONST_80  H9   N7   C8   C9   180.00   0.0  0
 F0K  Var_01    C34  C33  N32  C23   68.95  30.0  2
 F0K  Var_02    C35  C34  C33  N32   86.84  30.0  2
 F0K  Var_03    N22  C12  C14  C15   68.79  30.0  1
 F0K  Var_04    N22  C29  C27  C26  119.79  30.0  2
 F0K  Var_05    H27  C39  N36  C35   48.08  30.0  2
 F0K  Var_06    C27  C29  N22  C12  -59.09  30.0  1
 F0K  Var_07    C29  N22  C12  C14  172.87  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
 F0K  chir_01  C11  N7  C10  C15  negativ

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
 F0K  plan-1  C33  0.020
 F0K  plan-1  C34  0.020
 F0K  plan-1  C35  0.020
 F0K  plan-1  N36  0.020
 F0K  plan-1  C37  0.020
 F0K  plan-1  N38  0.020
 F0K  plan-1  C39  0.020
 F0K  plan-1  H25  0.020
 F0K  plan-1  H26  0.020
 F0K  plan-2  C15  0.020
 F0K  plan-2  C17  0.020
 F0K  plan-2  C20  0.020
 F0K  plan-2  C21  0.020
 F0K  plan-2  C11  0.020
 F0K  plan-2  N13  0.020
 F0K  plan-2  C14  0.020
 F0K  plan-2  C16  0.020
 F0K  plan-2  C18  0.020
 F0K  plan-2  C19  0.020
 F0K  plan-2  H3   0.020
 F0K  plan-2  H4   0.020
 F0K  plan-2  H13  0.020
 F0K  plan-2  H14  0.020
 F0K  plan-2  H15  0.020
 F0K  plan-2  C12  0.020
 F0K  plan-3  C24  0.020
 F0K  plan-3  C26  0.020
 F0K  plan-3  C28  0.020
 F0K  plan-3  C23  0.020
 F0K  plan-3  C25  0.020
 F0K  plan-3  C27  0.020
 F0K  plan-3  C29  0.020
 F0K  plan-3  C30  0.020
 F0K  plan-3  C31  0.020
 F0K  plan-3  N32  0.020
 F0K  plan-3  C33  0.020
 F0K  plan-3  H6   0.020
 F0K  plan-3  H18  0.020
 F0K  plan-3  H21  0.020
 F0K  plan-3  H22  0.020
 F0K  plan-3  H5   0.020
 F0K  plan-4  C4   0.020
 F0K  plan-4  C5   0.020
 F0K  plan-4  C6   0.020
 F0K  plan-4  C8   0.020
 F0K  plan-4  C10  0.020
 F0K  plan-4  O1   0.020
 F0K  plan-4  O2   0.020
 F0K  plan-4  C3   0.020
 F0K  plan-4  N7   0.020
 F0K  plan-4  C9   0.020
 F0K  plan-4  C11  0.020
 F0K  plan-4  H1   0.020
 F0K  plan-4  H2   0.020
 F0K  plan-4  H8   0.020
 F0K  plan-4  H9   0.020

