# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:40:54 2021
#   Inital geometry file: a 188 line input string
#   Ligand name: ~{N}4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5
#
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
 F6O  F6O  ~{N}4-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine  ligand  81  41  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F6O
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
 F6O  C1   C  CH3   0  -0.655  -20.2534  18.3869  -14.9517
 F6O  C10  C  CR16  0  -0.238  -14.6933  17.5149  -18.6698
 F6O  C11  C  CR16  0  -0.245  -15.3496  18.7258  -18.5426
 F6O  C12  C  CR6   0   0.395  -16.6694  18.7737  -18.0956
 F6O  C14  C  CR6   0   0.603  -16.8765  21.1682  -17.5401
 F6O  C16  C  CR16  0   0.080  -17.2561  23.3068  -17.0511
 F6O  C18  C  CR6   0   0.602  -15.2263  22.4365  -16.7190
 F6O  C2   C  CH1   0  -0.425  -18.8437  18.1748  -15.4867
 F6O  C21  C  CR6   0   0.198  -12.9358  21.6281  -16.3711
 F6O  C22  C  CR16  0  -0.236  -13.1031  20.3248  -15.9382
 F6O  C23  C  CR16  0  -0.382  -12.0842  19.3896  -16.0214
 F6O  C24  C  CR6   0   0.401  -10.8217  19.7409  -16.5168
 F6O  C25  C  CR16  0  -0.509  -10.6453  21.0724  -16.9348
 F6O  C26  C  CR6   0   0.384  -11.6795  21.9946  -16.8770
 F6O  C28  C  CH3   0  -0.439  -10.3196  23.7359  -17.7620
 F6O  C3   C  CH3   0  -0.657  -18.0099  17.2523  -14.6149
 F6O  C30  C  CH2   0  -0.358   -9.9882  17.4525  -16.2175
 F6O  C31  C  CH2   0  -0.450  -10.5228  16.6669  -17.4130
 F6O  C32  C  CH1   0  -0.057   -9.5459  16.7696  -18.5843
 F6O  C33  C  CH2   0  -0.452   -9.2310  18.2445  -18.8785
 F6O  C34  C  CH2   0  -0.348   -8.7645  18.9476  -17.6043
 F6O  C36  C  CH2   0  -0.332   -9.0387  15.9238  -20.8110
 F6O  C37  C  CH2   0  -0.252   -9.3598  14.7293  -21.7104
 F6O  C39  C  CH2   0  -0.318  -11.5282  15.7222  -21.6168
 F6O  C40  C  CH2   0  -0.275  -11.3316  16.2717  -20.2034
 F6O  C41  C  CH3   0  -0.516  -11.1654  13.7246  -22.9257
 F6O  C7   C  CR6   0  -0.239  -17.3013  17.5578  -17.7888
 F6O  C8   C  CR16  0  -0.247  -16.6419  16.3432  -17.9366
 F6O  C9   C  CR16  0  -0.261  -15.3303  16.3181  -18.3757
 F6O  N15  N  N     0  -0.478  -17.7594  22.1743  -17.5133
 F6O  N17  N  N     0  -0.472  -16.0224  23.5171  -16.6396
 F6O  N19  N  N     0  -0.475  -15.6168  21.2458  -17.1598
 F6O  N20  N  NH1   0  -0.732  -13.9568  22.5958  -16.3153
 F6O  N29  N  NT    0  -0.491   -9.7585  18.8491  -16.5454
 F6O  N35  N  NT    0  -0.425   -9.9895  15.9833  -19.7221
 F6O  N38  N  NT    0  -0.410  -10.7937  14.4865  -21.7598
 F6O  O27  O  O2    0  -0.472  -11.5640  23.2765  -17.2738
 F6O  S4   S  S     0   1.221  -18.9667  17.5133  -17.1659
 F6O  H1   H  HCH3  0   0.265  -20.1815  18.7852  -13.9402
 F6O  H2   H  HCH3  0   0.258  -20.8176  19.0989  -15.5507
 F6O  H3   H  HCH3  0   0.246  -20.8077  17.4498  -14.9010
 F6O  H4   H  HCR6  0   0.265  -13.6699  17.5161  -19.0202
 F6O  H5   H  HCR6  0   0.283  -14.8336  19.6384  -18.7929
 F6O  H6   H  HCR6  0   0.267  -17.9337  24.1536  -17.0078
 F6O  H7   H  HCH1  0   0.301  -18.3421  19.1395  -15.6001
 F6O  H8   H  HCR6  0   0.258  -14.0599  20.0106  -15.5482
 F6O  H9   H  HCR6  0   0.252  -12.3070  18.3839  -15.6992
 F6O  H10  H  HCR6  0   0.281   -9.6829  21.3953  -17.3005
 F6O  H11  H  HCH3  0   0.263  -10.4536  24.7865  -18.0066
 F6O  H12  H  HCH3  0   0.231   -9.5288  23.6452  -17.0134
 F6O  H13  H  HCH3  0   0.229  -10.0146  23.2010  -18.6648
 F6O  H14  H  HCH3  0   0.265  -17.8579  17.7340  -13.6497
 F6O  H15  H  HCH3  0   0.249  -18.5146  16.3033  -14.4409
 F6O  H16  H  HCH3  0   0.252  -17.0249  17.0513  -15.0351
 F6O  H17  H  HCH2  0   0.260  -10.6468  17.3639  -15.3554
 F6O  H18  H  HCH2  0   0.252   -9.0288  17.0283  -15.9063
 F6O  H19  H  HCH2  0   0.224  -11.5040  17.0653  -17.6879
 F6O  H20  H  HCH2  0   0.241  -10.6673  15.6192  -17.1384
 F6O  H21  H  HCH1  0   0.223   -8.6043  16.3089  -18.2512
 F6O  H22  H  HCH2  0   0.241   -8.4437  18.3234  -19.6327
 F6O  H23  H  HCH2  0   0.223  -10.1092  18.7621  -19.2789
 F6O  H24  H  HCH2  0   0.243   -7.8490  18.4712  -17.2415
 F6O  H25  H  HCH2  0   0.262   -8.4989  19.9821  -17.8065
 F6O  H26  H  HCH2  0   0.246   -8.0321  15.8055  -20.4032
 F6O  H27  H  HCH2  0   0.205   -9.0191  16.8476  -21.4095
 F6O  H28  H  HCH2  0   0.222   -8.8619  13.8275  -21.3407
 F6O  H29  H  HCH2  0   0.192   -8.9467  14.9321  -22.7120
 F6O  H30  H  HCH2  0   0.200  -11.2380  16.4737  -22.3705
 F6O  H31  H  HCH2  0   0.245  -12.5915  15.5314  -21.7761
 F6O  H32  H  HCH2  0   0.199  -11.5613  17.3483  -20.2199
 F6O  H33  H  HCH2  0   0.218  -12.0577  15.7997  -19.5343
 F6O  H34  H  HCH3  0   0.230  -10.6237  12.7766  -22.9374
 F6O  H35  H  HCH3  0   0.231  -12.2322  13.4968  -22.9051
 F6O  H36  H  HCH3  0   0.189  -10.9461  14.2405  -23.8742
 F6O  H37  H  HCR6  0   0.287  -17.1486  15.4186  -17.6983
 F6O  H38  H  HCR6  0   0.269  -14.8157  15.3737  -18.4881
 F6O  H39  H  HNH1  0   0.411  -18.3522  19.9701  -18.1885
 F6O  H40  H  HNH1  0   0.402  -13.7042  23.5363  -16.0519
 F6O  N13  N  NH1   0  -0.787  -17.3638  19.9782  -17.9773
 F6O  O5   O  OS    0  -0.655  -19.3938  16.1178  -17.0870
 F6O  O6   O  OS    0  -0.674  -19.7872  18.4252  -17.9733

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
 F6O  C41  N38  single    1.442  0.020  1.442
 F6O  N38  C39  single    1.445  0.020  1.445
 F6O  N38  C37  single    1.455  0.020  1.455
 F6O  C39  C40  single    1.529  0.020  1.529
 F6O  C37  C36  single    1.529  0.020  1.529
 F6O  C40  N35  single    1.455  0.020  1.455
 F6O  C36  N35  single    1.447  0.020  1.447
 F6O  N35  C32  single    1.452  0.020  1.452
 F6O  C28  O27  single    1.414  0.020  1.414
 F6O  C16  N15  aromatic  1.323  0.020  1.323
 F6O  C16  N17  aromatic  1.317  0.020  1.317
 F6O  C32  C33  single    1.537  0.020  1.537
 F6O  C32  C31  single    1.529  0.020  1.529
 F6O  O27  C26  single    1.347  0.020  1.347
 F6O  C33  C34  single    1.528  0.020  1.528
 F6O  N15  C14  aromatic  1.339  0.020  1.339
 F6O  N17  C18  aromatic  1.345  0.020  1.345
 F6O  C31  C30  single    1.527  0.020  1.527
 F6O  C11  C10  aromatic  1.383  0.020  1.383
 F6O  C11  C12  aromatic  1.394  0.020  1.394
 F6O  C26  C25  aromatic  1.387  0.020  1.387
 F6O  C26  C21  aromatic  1.403  0.020  1.403
 F6O  C14  N13  single    1.358  0.020  1.358
 F6O  C14  N19  aromatic  1.318  0.020  1.318
 F6O  C18  N20  single    1.342  0.020  1.342
 F6O  C18  N19  aromatic  1.328  0.020  1.328
 F6O  C10  C9   aromatic  1.387  0.020  1.387
 F6O  C25  C24  aromatic  1.407  0.020  1.407
 F6O  N13  C12  single    1.395  0.020  1.395
 F6O  N20  C21  single    1.408  0.020  1.408
 F6O  C12  C7   aromatic  1.404  0.020  1.404
 F6O  C21  C22  aromatic  1.383  0.020  1.383
 F6O  C9   C8   aromatic  1.383  0.020  1.383
 F6O  C24  N29  single    1.388  0.020  1.388
 F6O  C24  C23  aromatic  1.401  0.020  1.401
 F6O  C34  N29  single    1.456  0.020  1.456
 F6O  O6   S4   double    1.469  0.020  1.469
 F6O  N29  C30  single    1.453  0.020  1.453
 F6O  C22  C23  aromatic  1.385  0.020  1.385
 F6O  C7   C8   aromatic  1.390  0.020  1.390
 F6O  C7   S4   single    1.779  0.020  1.779
 F6O  S4   O5   double    1.462  0.020  1.462
 F6O  S4   C2   single    1.809  0.020  1.809
 F6O  C2   C3   single    1.519  0.020  1.519
 F6O  C2   C1   single    1.523  0.020  1.523
 F6O  C1   H1   single    0.970  0.020  1.090
 F6O  C1   H2   single    0.970  0.020  1.090
 F6O  C1   H3   single    0.970  0.020  1.090
 F6O  C10  H4   single    0.930  0.020  1.080
 F6O  C11  H5   single    0.930  0.020  1.080
 F6O  C16  H6   single    0.930  0.020  1.080
 F6O  C2   H7   single    0.970  0.020  1.090
 F6O  C22  H8   single    0.930  0.020  1.080
 F6O  C23  H9   single    0.930  0.020  1.080
 F6O  C25  H10  single    0.930  0.020  1.080
 F6O  C28  H11  single    0.970  0.020  1.090
 F6O  C28  H12  single    0.970  0.020  1.090
 F6O  C28  H13  single    0.970  0.020  1.090
 F6O  C3   H14  single    0.970  0.020  1.090
 F6O  C3   H15  single    0.970  0.020  1.090
 F6O  C3   H16  single    0.970  0.020  1.090
 F6O  C30  H17  single    0.970  0.020  1.090
 F6O  C30  H18  single    0.970  0.020  1.090
 F6O  C31  H19  single    0.970  0.020  1.090
 F6O  C31  H20  single    0.970  0.020  1.090
 F6O  C32  H21  single    0.970  0.020  1.090
 F6O  C33  H22  single    0.970  0.020  1.090
 F6O  C33  H23  single    0.970  0.020  1.090
 F6O  C34  H24  single    0.970  0.020  1.090
 F6O  C34  H25  single    0.970  0.020  1.090
 F6O  C36  H26  single    0.970  0.020  1.090
 F6O  C36  H27  single    0.970  0.020  1.090
 F6O  C37  H28  single    0.970  0.020  1.090
 F6O  C37  H29  single    0.970  0.020  1.090
 F6O  C39  H30  single    0.970  0.020  1.090
 F6O  C39  H31  single    0.970  0.020  1.090
 F6O  C40  H32  single    0.970  0.020  1.090
 F6O  C40  H33  single    0.970  0.020  1.090
 F6O  C41  H34  single    0.970  0.020  1.090
 F6O  C41  H35  single    0.970  0.020  1.090
 F6O  C41  H36  single    0.970  0.020  1.090
 F6O  C8   H37  single    0.930  0.020  1.080
 F6O  C9   H38  single    0.930  0.020  1.080
 F6O  N13  H39  single    0.860  0.020  1.020
 F6O  N20  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
 F6O  H3   C1   H2   108.94  3.000
 F6O  H3   C1   H1   107.74  3.000
 F6O  H2   C1   H1   107.82  3.000
 F6O  H3   C1   C2   111.56  3.000
 F6O  H2   C1   C2   112.20  3.000
 F6O  H1   C1   C2   108.42  3.000
 F6O  H4   C10  C9   120.26  3.000
 F6O  H4   C10  C11  118.54  3.000
 F6O  C9   C10  C11  121.19  3.000
 F6O  H5   C11  C12  119.91  3.000
 F6O  H5   C11  C10  119.52  3.000
 F6O  C12  C11  C10  120.58  3.000
 F6O  N13  C12  C7   120.33  3.000
 F6O  C7   C12  C11  117.79  3.000
 F6O  N13  C12  C11  121.86  3.000
 F6O  N19  C14  N15  125.47  3.000
 F6O  N19  C14  N13  119.16  3.000
 F6O  N15  C14  N13  115.36  3.000
 F6O  H6   C16  N17  116.59  3.000
 F6O  H6   C16  N15  116.38  3.000
 F6O  N17  C16  N15  127.03  3.000
 F6O  N20  C18  N19  118.98  3.000
 F6O  N19  C18  N17  124.46  3.000
 F6O  N20  C18  N17  116.56  3.000
 F6O  H7   C2   S4   104.93  3.000
 F6O  H7   C2   C3   110.10  3.000
 F6O  S4   C2   C3   110.37  3.000
 F6O  H7   C2   C1   109.77  3.000
 F6O  C3   C2   C1   113.03  3.000
 F6O  S4   C2   C1   108.31  3.000
 F6O  N20  C21  C26  118.95  3.000
 F6O  N20  C21  C22  123.19  3.000
 F6O  C26  C21  C22  117.85  3.000
 F6O  H8   C22  C23  118.48  3.000
 F6O  H8   C22  C21  119.62  3.000
 F6O  C23  C22  C21  121.88  3.000
 F6O  H9   C23  C24  121.68  3.000
 F6O  H9   C23  C22  117.34  3.000
 F6O  C24  C23  C22  120.98  3.000
 F6O  N29  C24  C25  120.39  3.000
 F6O  N29  C24  C23  122.45  3.000
 F6O  C25  C24  C23  117.09  3.000
 F6O  H10  C25  C26  118.70  3.000
 F6O  H10  C25  C24  119.73  3.000
 F6O  C26  C25  C24  121.57  3.000
 F6O  O27  C26  C25  123.83  3.000
 F6O  C25  C26  C21  120.60  3.000
 F6O  O27  C26  C21  115.57  3.000
 F6O  H13  C28  H12  108.87  3.000
 F6O  H13  C28  H11  108.76  3.000
 F6O  H12  C28  H11  108.89  3.000
 F6O  H13  C28  O27  111.83  3.000
 F6O  H12  C28  O27  111.93  3.000
 F6O  H11  C28  O27  106.46  3.000
 F6O  H16  C3   H15  108.65  3.000
 F6O  H16  C3   H14  107.29  3.000
 F6O  H15  C3   H14  107.96  3.000
 F6O  H16  C3   C2   112.77  3.000
 F6O  H15  C3   C2   111.51  3.000
 F6O  H14  C3   C2   108.46  3.000
 F6O  H18  C30  H17  105.88  3.000
 F6O  H18  C30  N29  107.35  3.000
 F6O  H17  C30  N29  110.65  3.000
 F6O  H18  C30  C31  109.28  3.000
 F6O  H17  C30  C31  111.49  3.000
 F6O  N29  C30  C31  111.91  3.000
 F6O  H20  C31  H19  107.08  3.000
 F6O  H20  C31  C32  109.97  3.000
 F6O  H19  C31  C32  110.86  3.000
 F6O  H20  C31  C30  110.05  3.000
 F6O  H19  C31  C30  108.87  3.000
 F6O  C32  C31  C30  109.97  3.000
 F6O  H21  C32  N35  105.78  3.000
 F6O  H21  C32  C33  106.53  3.000
 F6O  N35  C32  C33  115.61  3.000
 F6O  H21  C32  C31  106.67  3.000
 F6O  C33  C32  C31  110.01  3.000
 F6O  N35  C32  C31  111.64  3.000
 F6O  H23  C33  H22  106.93  3.000
 F6O  H23  C33  C34  109.40  3.000
 F6O  H22  C33  C34  108.80  3.000
 F6O  H23  C33  C32  111.06  3.000
 F6O  H22  C33  C32  110.43  3.000
 F6O  C34  C33  C32  110.15  3.000
 F6O  H25  C34  H24  105.76  3.000
 F6O  H25  C34  N29  111.50  3.000
 F6O  H24  C34  N29  107.51  3.000
 F6O  H25  C34  C33  110.93  3.000
 F6O  H24  C34  C33  109.37  3.000
 F6O  N29  C34  C33  111.53  3.000
 F6O  H27  C36  H26  106.11  3.000
 F6O  H27  C36  N35  112.73  3.000
 F6O  H26  C36  N35  109.21  3.000
 F6O  H27  C36  C37  109.84  3.000
 F6O  H26  C36  C37  109.17  3.000
 F6O  N35  C36  C37  109.68  3.000
 F6O  H29  C37  H28  106.74  3.000
 F6O  H29  C37  N38  111.67  3.000
 F6O  H28  C37  N38  108.80  3.000
 F6O  H29  C37  C36  108.18  3.000
 F6O  H28  C37  C36  110.45  3.000
 F6O  N38  C37  C36  110.92  3.000
 F6O  H31  C39  H30  106.00  3.000
 F6O  H31  C39  N38  109.34  3.000
 F6O  H30  C39  N38  112.42  3.000
 F6O  H31  C39  C40  108.83  3.000
 F6O  H30  C39  C40  110.66  3.000
 F6O  N38  C39  C40  109.48  3.000
 F6O  H33  C40  H32  107.01  3.000
 F6O  H33  C40  N35  108.93  3.000
 F6O  H32  C40  N35  113.04  3.000
 F6O  H33  C40  C39  108.95  3.000
 F6O  H32  C40  C39  108.10  3.000
 F6O  N35  C40  C39  110.68  3.000
 F6O  H36  C41  H35  107.98  3.000
 F6O  H36  C41  H34  107.37  3.000
 F6O  H35  C41  H34  107.70  3.000
 F6O  H36  C41  N38  113.43  3.000
 F6O  H35  C41  N38  110.31  3.000
 F6O  H34  C41  N38  109.86  3.000
 F6O  S4   C7   C8   117.36  3.000
 F6O  S4   C7   C12  121.30  3.000
 F6O  C8   C7   C12  121.33  3.000
 F6O  H37  C8   C9   119.92  3.000
 F6O  H37  C8   C7   120.11  3.000
 F6O  C9   C8   C7   119.97  3.000
 F6O  H38  C9   C8   120.01  3.000
 F6O  H38  C9   C10  120.85  3.000
 F6O  C8   C9   C10  119.14  3.000
 F6O  C16  N15  C14  113.54  3.000
 F6O  C18  N17  C16  114.06  3.000
 F6O  C18  N19  C14  115.44  3.000
 F6O  H40  N20  C21  118.01  3.000
 F6O  H40  N20  C18  115.22  3.000
 F6O  C21  N20  C18  126.35  3.000
 F6O  C34  N29  C30  109.70  3.000
 F6O  C30  N29  C24  119.46  3.000
 F6O  C34  N29  C24  119.65  3.000
 F6O  C40  N35  C36  111.44  3.000
 F6O  C36  N35  C32  114.27  3.000
 F6O  C40  N35  C32  115.70  3.000
 F6O  C41  N38  C39  113.64  3.000
 F6O  C39  N38  C37  110.79  3.000
 F6O  C41  N38  C37  111.69  3.000
 F6O  C28  O27  C26  119.12  3.000
 F6O  O6   S4   O5   117.34  3.000
 F6O  O5   S4   C7   108.45  3.000
 F6O  O6   S4   C7   108.36  3.000
 F6O  O5   S4   C2   108.60  3.000
 F6O  C7   S4   C2   104.61  3.000
 F6O  O6   S4   C2   108.74  3.000
 F6O  H39  N13  C14  115.15  3.000
 F6O  H39  N13  C12  117.52  3.000
 F6O  C14  N13  C12  127.24  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
 F6O  CONST_01  C7   C12  C11  C10     0.00   0.0  0
 F6O  CONST_02  C7   C8   C9   C10     0.00   0.0  0
 F6O  CONST_03  C8   C9   C10  C11     0.00   0.0  0
 F6O  CONST_04  C8   C7   C12  C11     0.00   0.0  0
 F6O  CONST_05  C9   C10  C11  C12     0.00   0.0  0
 F6O  CONST_06  C9   C8   C7   C12     0.00   0.0  0
 F6O  CONST_07  N17  C16  N15  C14     0.00   0.0  0
 F6O  CONST_08  N17  C18  N19  C14     0.00   0.0  0
 F6O  CONST_09  N19  C14  N15  C16     0.00   0.0  0
 F6O  CONST_10  N19  C18  N17  C16     0.00   0.0  0
 F6O  CONST_11  N15  C16  N17  C18     0.00   0.0  0
 F6O  CONST_12  N15  C14  N19  C18     0.00   0.0  0
 F6O  CONST_13  C24  C25  C26  C21     0.00   0.0  0
 F6O  CONST_14  C24  C23  C22  C21     0.00   0.0  0
 F6O  CONST_15  C25  C26  C21  C22     0.00   0.0  0
 F6O  CONST_16  C25  C24  C23  C22     0.00   0.0  0
 F6O  CONST_17  C26  C25  C24  C23     0.00   0.0  0
 F6O  CONST_18  C26  C21  C22  C23     0.00   0.0  0
 F6O  CONST_19  N29  C24  C23  C22   180.00   0.0  0
 F6O  CONST_20  N29  C24  C25  C26   180.00   0.0  0
 F6O  CONST_21  N13  C12  C11  C10   180.00   0.0  0
 F6O  CONST_22  S4   C7   C12  C11   180.00   0.0  0
 F6O  CONST_23  N20  C18  N19  C14   180.00   0.0  0
 F6O  CONST_24  N13  C14  N15  C16   180.00   0.0  0
 F6O  CONST_25  N20  C18  N17  C16   180.00   0.0  0
 F6O  CONST_26  N13  C14  N19  C18   180.00   0.0  0
 F6O  CONST_27  O27  C26  C21  C22   180.00   0.0  0
 F6O  CONST_28  N20  C21  C22  C23   180.00   0.0  0
 F6O  CONST_29  O27  C26  C25  C24   180.00   0.0  0
 F6O  CONST_30  N20  C21  C26  C25   180.00   0.0  0
 F6O  CONST_31  N13  C12  C7   C8    180.00   0.0  0
 F6O  CONST_32  S4   C7   C8   C9    180.00   0.0  0
 F6O  CONST_33  H37  C8   C9   C10   180.00   0.0  0
 F6O  CONST_34  H38  C9   C10  C11   180.00   0.0  0
 F6O  CONST_35  H4   C10  C11  C12   180.00   0.0  0
 F6O  CONST_36  H6   C16  N15  C14   180.00   0.0  0
 F6O  CONST_37  H10  C25  C26  C21   180.00   0.0  0
 F6O  CONST_38  H9   C23  C22  C21   180.00   0.0  0
 F6O  CONST_39  H8   C22  C23  C24   180.00   0.0  0
 F6O  CONST_40  H5   C11  C12  C7    180.00   0.0  0
 F6O  Var_01    C34  N29  C24  C23   148.32  30.0  2
 F6O  Var_02    C33  C34  N29  C24   -82.72  30.0  1
 F6O  Var_03    C31  C30  N29  C24    82.53  30.0  1
 F6O  Var_04    C39  C40  N35  C32   162.66  30.0  1
 F6O  Var_05    C37  C36  N35  C32   160.52  30.0  1
 F6O  Var_06    N29  C34  C33  C32   -57.40  30.0  1
 F6O  Var_07    N29  C30  C31  C32    57.70  30.0  1
 F6O  Var_08    C39  N38  C37  C36    31.27  30.0  1
 F6O  Var_09    C40  C39  N38  C37   -67.56  30.0  1
 F6O  Var_10    N38  C39  C40  N35    34.86  30.0  1
 F6O  Var_11    N38  C37  C36  N35    33.25  30.0  1
 F6O  Var_12    C14  N13  C12  C11   -38.97  30.0  1
 F6O  Var_13    N15  C14  N13  C12  -179.52  30.0  1
 F6O  Var_14    C26  C21  N20  C18   133.25  30.0  2
 F6O  Var_15    N17  C18  N20  C21  -176.63  30.0  1
 F6O  Var_16    O6   S4   C7   C12    45.34  30.0  2
 F6O  Var_17    H34  C41  N38  C37    57.53  30.0  3
 F6O  Var_18    C7   S4   C2   C1    170.93  30.0  3
 F6O  Var_19    H11  C28  O27  C26  -179.24  30.0  3
 F6O  Var_20    H14  C3   C2   C1    -65.10  30.0  3
 F6O  Var_21    H1   C1   C2   C3     57.37  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
 F6O  chir_01  C32  N35  C33  C31  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
 F6O  plan-1  C10  0.020
 F6O  plan-1  C11  0.020
 F6O  plan-1  C12  0.020
 F6O  plan-1  C7   0.020
 F6O  plan-1  C8   0.020
 F6O  plan-1  C9   0.020
 F6O  plan-1  S4   0.020
 F6O  plan-1  H4   0.020
 F6O  plan-1  H5   0.020
 F6O  plan-1  H37  0.020
 F6O  plan-1  H38  0.020
 F6O  plan-1  N13  0.020
 F6O  plan-2  C14  0.020
 F6O  plan-2  C16  0.020
 F6O  plan-2  C18  0.020
 F6O  plan-2  N15  0.020
 F6O  plan-2  N17  0.020
 F6O  plan-2  N19  0.020
 F6O  plan-2  N20  0.020
 F6O  plan-2  H6   0.020
 F6O  plan-2  N13  0.020
 F6O  plan-3  C21  0.020
 F6O  plan-3  C22  0.020
 F6O  plan-3  C23  0.020
 F6O  plan-3  C24  0.020
 F6O  plan-3  C25  0.020
 F6O  plan-3  C26  0.020
 F6O  plan-3  N20  0.020
 F6O  plan-3  N29  0.020
 F6O  plan-3  O27  0.020
 F6O  plan-3  H8   0.020
 F6O  plan-3  H9   0.020
 F6O  plan-3  H10  0.020

