# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 09:09:49 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: [3,5-bis(chloranyl)phenyl]methyl (3~{R})-3-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pyrrolidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(=O)N[C@@H]1CCN(C1)C(=O)OCc2cc(Cl)cc(Cl)c2)[C@H]3CC[C@H]4[C@@H]5[C@@H](O)C[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C
#
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
 7CF  7CF  '[3,5-bis(chloranyl)phenyl]methyl (3~{R})-3-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pyrrolidine-1-carboxylate'  ligand  97  45  .  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_7CF
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
 7CF  C1   C   CH3   0  -0.674   -2.8952   2.0750   1.3425
 7CF  C2   C   CH1   0  -0.239   -2.8718   0.5505   1.4159
 7CF  C3   C   CH2   0  -0.407   -1.5361   0.0029   0.8930
 7CF  C4   C   CH2   0  -0.601   -0.3188   0.5059   1.6611
 7CF  C5   C   C     0   0.572    0.9525  -0.2425   1.3183
 7CF  O1   O   O     0  -0.497    0.9704  -1.4441   1.0897
 7CF  N1   N   NH1   0  -0.651    2.0698   0.5095   1.3292
 7CF  C6   C   CH1   0  -0.103    3.3903  -0.0103   1.1009
 7CF  N2   N   NT    0  -0.516    5.2892   0.0782  -0.2467
 7CF  C8   C   C     0   0.772    6.0779  -0.1441  -1.3062
 7CF  O2   O   O     0  -0.529    5.6803  -0.3519  -2.4372
 7CF  O3   O   O2    0  -0.473    7.3743  -0.1102  -0.9699
 7CF  C9   C   CH2   0  -0.235    8.3184  -0.2981  -2.0242
 7CF  C10  C   CR6   0   0.070    9.6764  -0.1398  -1.4070
 7CF  C11  C   CR16  0  -0.241   10.3499  -1.2476  -0.9080
 7CF  C12  C   CR6   0  -0.030   11.5903  -1.0777  -0.3146
 7CF  CL1  CL  CL    0  -0.110   12.4294  -2.4562   0.3069
 7CF  C13  C   CR16  0  -0.179   12.1793   0.1716  -0.2042
 7CF  C14  C   CR6   0  -0.030   11.4880   1.2620  -0.7083
 7CF  CL2  CL  CL    0  -0.110   12.2011   2.8330  -0.5884
 7CF  C15  C   CR16  0  -0.237   10.2460   1.1237  -1.3048
 7CF  C16  C   CH1   0  -0.156   -4.0320  -0.1144   0.6590
 7CF  C17  C   CH2   0  -0.453   -4.0013  -1.6573   0.7845
 7CF  C18  C   CH2   0  -0.422   -5.4590  -2.1484   0.7219
 7CF  C19  C   CH1   0  -0.173   -6.2585  -0.8989   0.3534
 7CF  C20  C   CH1   0  -0.246   -7.7734  -0.8561   0.5786
 7CF  C21  C   CH1   0   0.099   -8.5057  -2.0197  -0.0899
 7CF  O4   O   OH1   0  -0.669   -8.1243  -3.2289   0.5424
 7CF  C22  C   CH2   0  -0.471  -10.0205  -1.8653  -0.0075
 7CF  C23  C   CH1   0  -0.220  -10.5291  -0.5368  -0.5519
 7CF  C24  C   CH2   0  -0.450  -10.4195  -0.4842  -2.0801
 7CF  C25  C   CH1   0   0.068  -10.9320   0.8282  -2.6434
 7CF  O5   O   OH1   0  -0.706  -10.7874   0.7883  -4.0502
 7CF  C26  C   CH2   0  -0.528  -10.1919   1.9964  -2.0089
 7CF  C27  C   CH2   0  -0.476  -10.3477   1.9492  -0.4952
 7CF  C28  C   CT    0  -0.044   -9.8375   0.6503   0.1536
 7CF  C29  C   CH3   0  -0.725  -10.2684   0.6972   1.6251
 7CF  C30  C   CH1   0  -0.207   -8.2997   0.4932   0.0255
 7CF  C31  C   CH2   0  -0.454   -7.5315   1.6783   0.6156
 7CF  C32  C   CH2   0  -0.421   -6.0168   1.5606   0.4734
 7CF  C33  C   CT    0  -0.058   -5.4887   0.2472   1.0457
 7CF  C34  C   CH3   0  -0.694   -5.6498   0.2180   2.5685
 7CF  C35  C   CH2   0  -0.236    3.8428   0.0495  -0.3619
 7CF  C7   C   CH2   0  -0.488    4.4748   0.7786   1.8280
 7CF  C37  C   CH2   0  -0.259    5.7510   0.3608   1.1110
 7CF  H1   H   HCH3  0   0.212   -2.8859   2.4169   0.3045
 7CF  H2   H   HCH3  0   0.233   -3.7776   2.4941   1.8217
 7CF  H3   H   HCH3  0   0.233   -2.0331   2.5162   1.8431
 7CF  H4   H   HCH1  0   0.206   -2.9487   0.2565   2.4712
 7CF  H5   H   HCH2  0   0.244   -1.5435  -1.0861   0.9488
 7CF  H6   H   HCH2  0   0.216   -1.4307   0.2582  -0.1675
 7CF  H7   H   HCH2  0   0.251   -0.1718   1.5767   1.5120
 7CF  H8   H   HCH2  0   0.266   -0.4847   0.3692   2.7364
 7CF  H9   H   HNH1  0   0.396    1.9773   1.5047   1.4590
 7CF  H10  H   HCH1  0   0.271    3.4136  -1.0492   1.4347
 7CF  H11  H   HCH2  0   0.254    8.2082  -1.2907  -2.4656
 7CF  H12  H   HCH2  0   0.254    8.1682   0.4441  -2.8103
 7CF  H13  H   HCR6  0   0.284    9.9129  -2.2343  -0.9880
 7CF  H14  H   HCR6  0   0.304   13.1489   0.2919   0.2582
 7CF  H15  H   HCR6  0   0.284    9.7274   1.9904  -1.6937
 7CF  H16  H   HCH1  0   0.201   -3.9202   0.1485  -0.4033
 7CF  H17  H   HCH2  0   0.223   -3.3965  -2.1029  -0.0066
 7CF  H18  H   HCH2  0   0.214   -3.5329  -1.9511   1.7285
 7CF  H19  H   HCH2  0   0.218   -5.5901  -2.9479  -0.0055
 7CF  H20  H   HCH2  0   0.208   -5.7780  -2.5521   1.6844
 7CF  H21  H   HCH1  0   0.197   -6.1128  -0.7397  -0.7268
 7CF  H22  H   HCH1  0   0.206   -7.9782  -0.9238   1.6551
 7CF  H23  H   HCH1  0   0.174   -8.2007  -2.0426  -1.1485
 7CF  H24  H   HOH1  0   0.439   -8.5931  -3.9474   0.1063
 7CF  H25  H   HCH2  0   0.217  -10.4966  -2.6896  -0.5514
 7CF  H26  H   HCH2  0   0.225  -10.3176  -1.9785   1.0399
 7CF  H27  H   HCH1  0   0.211  -11.5989  -0.4715  -0.3130
 7CF  H28  H   HCH2  0   0.207   -9.3867  -0.6291  -2.4127
 7CF  H29  H   HCH2  0   0.220  -10.9948  -1.3162  -2.4985
 7CF  H30  H   HCH1  0   0.211  -11.9966   0.9225  -2.3740
 7CF  H31  H   HOH1  0   0.468  -11.1168   1.6189  -4.4076
 7CF  H32  H   HCH2  0   0.237   -9.1358   1.9609  -2.2970
 7CF  H33  H   HCH2  0   0.273  -10.5894   2.9431  -2.3897
 7CF  H34  H   HCH2  0   0.250   -9.8708   2.8173  -0.0361
 7CF  H35  H   HCH2  0   0.260  -11.4136   2.0459  -0.2549
 7CF  H36  H   HCH3  0   0.255  -11.3572   0.6472   1.7010
 7CF  H37  H   HCH3  0   0.238   -9.8637  -0.1190   2.2225
 7CF  H38  H   HCH3  0   0.248   -9.9570   1.6290   2.1003
 7CF  H39  H   HCH1  0   0.228   -8.0535   0.4853  -1.0460
 7CF  H40  H   HCH2  0   0.247   -7.8425   2.5983   0.1161
 7CF  H41  H   HCH2  0   0.221   -7.7937   1.8108   1.6688
 7CF  H42  H   HCH2  0   0.217   -5.7475   1.6140  -0.5886
 7CF  H43  H   HCH2  0   0.224   -5.5551   2.4277   0.9483
 7CF  H44  H   HCH3  0   0.239   -6.6805   0.3745   2.8869
 7CF  H45  H   HCH3  0   0.230   -5.3236  -0.7285   3.0027
 7CF  H46  H   HCH3  0   0.229   -5.0553   1.0063   3.0341
 7CF  H47  H   HCH2  0   0.256    3.4981  -0.8117  -0.9342
 7CF  H48  H   HCH2  0   0.234    3.4599   0.9555  -0.8427
 7CF  H49  H   HCH2  0   0.242    4.3058   1.8517   1.7008
 7CF  H50  H   HCH2  0   0.265    4.5094   0.5671   2.8956
 7CF  H51  H   HCH2  0   0.243    6.1873  -0.5310   1.5681
 7CF  H52  H   HCH2  0   0.255    6.5033   1.1486   1.1250

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
 7CF  CL1  C12  single    1.729  0.020  1.729
 7CF  CL2  C14  single    1.729  0.020  1.729
 7CF  C13  C14  aromatic  1.386  0.020  1.386
 7CF  C13  C12  aromatic  1.386  0.020  1.386
 7CF  C14  C15  aromatic  1.385  0.020  1.385
 7CF  C12  C11  aromatic  1.385  0.020  1.385
 7CF  O5   C25  single    1.415  0.020  1.415
 7CF  C26  C25  single    1.522  0.020  1.522
 7CF  C26  C27  single    1.522  0.020  1.522
 7CF  C25  C24  single    1.517  0.020  1.517
 7CF  C27  C28  single    1.539  0.020  1.539
 7CF  C15  C10  aromatic  1.390  0.020  1.390
 7CF  C11  C10  aromatic  1.389  0.020  1.389
 7CF  C10  C9   single    1.500  0.020  1.500
 7CF  C24  C23  single    1.533  0.020  1.533
 7CF  C31  C32  single    1.526  0.020  1.526
 7CF  C31  C30  single    1.531  0.020  1.531
 7CF  C28  C29  single    1.534  0.020  1.534
 7CF  C28  C30  single    1.551  0.020  1.551
 7CF  C28  C23  single    1.544  0.020  1.544
 7CF  C32  C33  single    1.527  0.020  1.527
 7CF  C30  C20  single    1.550  0.020  1.550
 7CF  C23  C22  single    1.523  0.020  1.523
 7CF  C9   O3   single    1.428  0.020  1.428
 7CF  C1   C2   single    1.526  0.020  1.526
 7CF  O3   C8   single    1.340  0.020  1.340
 7CF  C37  C7   single    1.522  0.020  1.522
 7CF  C37  N2   single    1.462  0.020  1.462
 7CF  C33  C19  single    1.544  0.020  1.544
 7CF  C33  C34  single    1.532  0.020  1.532
 7CF  C33  C16  single    1.550  0.020  1.550
 7CF  C22  C21  single    1.525  0.020  1.525
 7CF  C20  C19  single    1.532  0.020  1.532
 7CF  C20  C21  single    1.529  0.020  1.529
 7CF  C7   C6   single    1.525  0.020  1.525
 7CF  C19  C18  single    1.528  0.020  1.528
 7CF  C21  O4   single    1.417  0.020  1.417
 7CF  C16  C2   single    1.537  0.020  1.537
 7CF  C16  C17  single    1.548  0.020  1.548
 7CF  C2   C3   single    1.535  0.020  1.535
 7CF  C8   N2   single    1.339  0.020  1.339
 7CF  C8   O2   double    1.217  0.020  1.217
 7CF  N2   C35  single    1.451  0.020  1.451
 7CF  C3   C4   single    1.525  0.020  1.525
 7CF  O1   C5   double    1.223  0.020  1.223
 7CF  C5   C4   single    1.515  0.020  1.515
 7CF  C5   N1   single    1.347  0.020  1.347
 7CF  C6   N1   single    1.437  0.020  1.437
 7CF  C6   C35  single    1.532  0.020  1.532
 7CF  C18  C17  single    1.539  0.020  1.539
 7CF  C1   H1   single    0.970  0.020  1.090
 7CF  C1   H2   single    0.970  0.020  1.090
 7CF  C1   H3   single    0.970  0.020  1.090
 7CF  C2   H4   single    0.970  0.020  1.090
 7CF  C3   H5   single    0.970  0.020  1.090
 7CF  C3   H6   single    0.970  0.020  1.090
 7CF  C4   H7   single    0.970  0.020  1.090
 7CF  C4   H8   single    0.970  0.020  1.090
 7CF  N1   H9   single    0.860  0.020  1.020
 7CF  C6   H10  single    0.970  0.020  1.090
 7CF  C9   H11  single    0.970  0.020  1.090
 7CF  C9   H12  single    0.970  0.020  1.090
 7CF  C11  H13  single    0.930  0.020  1.080
 7CF  C13  H14  single    0.930  0.020  1.080
 7CF  C15  H15  single    0.930  0.020  1.080
 7CF  C16  H16  single    0.970  0.020  1.090
 7CF  C17  H17  single    0.970  0.020  1.090
 7CF  C17  H18  single    0.970  0.020  1.090
 7CF  C18  H19  single    0.970  0.020  1.090
 7CF  C18  H20  single    0.970  0.020  1.090
 7CF  C19  H21  single    0.970  0.020  1.090
 7CF  C20  H22  single    0.970  0.020  1.090
 7CF  C21  H23  single    0.970  0.020  1.090
 7CF  O4   H24  single    0.850  0.020  0.980
 7CF  C22  H25  single    0.970  0.020  1.090
 7CF  C22  H26  single    0.970  0.020  1.090
 7CF  C23  H27  single    0.970  0.020  1.090
 7CF  C24  H28  single    0.970  0.020  1.090
 7CF  C24  H29  single    0.970  0.020  1.090
 7CF  C25  H30  single    0.970  0.020  1.090
 7CF  O5   H31  single    0.850  0.020  0.980
 7CF  C26  H32  single    0.970  0.020  1.090
 7CF  C26  H33  single    0.970  0.020  1.090
 7CF  C27  H34  single    0.970  0.020  1.090
 7CF  C27  H35  single    0.970  0.020  1.090
 7CF  C29  H36  single    0.970  0.020  1.090
 7CF  C29  H37  single    0.970  0.020  1.090
 7CF  C29  H38  single    0.970  0.020  1.090
 7CF  C30  H39  single    0.970  0.020  1.090
 7CF  C31  H40  single    0.970  0.020  1.090
 7CF  C31  H41  single    0.970  0.020  1.090
 7CF  C32  H42  single    0.970  0.020  1.090
 7CF  C32  H43  single    0.970  0.020  1.090
 7CF  C34  H44  single    0.970  0.020  1.090
 7CF  C34  H45  single    0.970  0.020  1.090
 7CF  C34  H46  single    0.970  0.020  1.090
 7CF  C35  H47  single    0.970  0.020  1.090
 7CF  C35  H48  single    0.970  0.020  1.090
 7CF  C7   H49  single    0.970  0.020  1.090
 7CF  C7   H50  single    0.970  0.020  1.090
 7CF  C37  H51  single    0.970  0.020  1.090
 7CF  C37  H52  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
 7CF  H3   C1   H2   106.46  3.000
 7CF  H3   C1   H1   107.62  3.000
 7CF  H2   C1   H1   107.74  3.000
 7CF  H3   C1   C2   111.71  3.000
 7CF  H2   C1   C2   112.08  3.000
 7CF  H1   C1   C2   110.97  3.000
 7CF  H4   C2   C16  107.74  3.000
 7CF  H4   C2   C3   107.02  3.000
 7CF  C16  C2   C3   109.56  3.000
 7CF  H4   C2   C1   108.21  3.000
 7CF  C3   C2   C1   110.68  3.000
 7CF  C16  C2   C1   113.39  3.000
 7CF  H6   C3   H5   106.43  3.000
 7CF  H6   C3   C4   109.50  3.000
 7CF  H5   C3   C4   108.01  3.000
 7CF  H6   C3   C2   109.27  3.000
 7CF  H5   C3   C2   109.44  3.000
 7CF  C4   C3   C2   113.91  3.000
 7CF  H8   C4   H7   106.07  3.000
 7CF  H8   C4   C5   106.70  3.000
 7CF  H7   C4   C5   109.93  3.000
 7CF  H8   C4   C3   109.39  3.000
 7CF  H7   C4   C3   111.26  3.000
 7CF  C5   C4   C3   113.15  3.000
 7CF  N1   C5   O1   122.54  3.000
 7CF  N1   C5   C4   114.74  3.000
 7CF  O1   C5   C4   122.68  3.000
 7CF  H9   N1   C6   117.50  3.000
 7CF  H9   N1   C5   118.44  3.000
 7CF  C6   N1   C5   123.98  3.000
 7CF  H10  C6   C7   109.35  3.000
 7CF  H10  C6   C35  108.84  3.000
 7CF  C7   C6   C35  102.99  3.000
 7CF  H10  C6   N1   108.38  3.000
 7CF  C35  C6   N1   114.13  3.000
 7CF  C7   C6   N1   112.98  3.000
 7CF  C37  N2   C35  113.11  3.000
 7CF  C35  N2   C8   121.39  3.000
 7CF  C37  N2   C8   125.51  3.000
 7CF  O3   C8   O2   123.63  3.000
 7CF  O2   C8   N2   124.83  3.000
 7CF  O3   C8   N2   111.54  3.000
 7CF  C9   O3   C8   116.82  3.000
 7CF  H12  C9   H11  108.25  3.000
 7CF  H12  C9   C10  110.44  3.000
 7CF  H11  C9   C10  110.71  3.000
 7CF  H12  C9   O3   110.57  3.000
 7CF  H11  C9   O3   110.57  3.000
 7CF  C10  C9   O3   106.32  3.000
 7CF  C15  C10  C11  120.00  3.000
 7CF  C11  C10  C9   120.17  3.000
 7CF  C15  C10  C9   119.82  3.000
 7CF  H13  C11  C12  120.34  3.000
 7CF  H13  C11  C10  120.32  3.000
 7CF  C12  C11  C10  119.34  3.000
 7CF  C13  C12  CL1  118.93  3.000
 7CF  C13  C12  C11  121.69  3.000
 7CF  CL1  C12  C11  119.38  3.000
 7CF  H14  C13  C14  121.02  3.000
 7CF  H14  C13  C12  121.05  3.000
 7CF  C14  C13  C12  117.92  3.000
 7CF  C15  C14  CL2  119.37  3.000
 7CF  C15  C14  C13  121.70  3.000
 7CF  CL2  C14  C13  118.93  3.000
 7CF  H15  C15  C14  120.31  3.000
 7CF  H15  C15  C10  120.35  3.000
 7CF  C14  C15  C10  119.34  3.000
 7CF  H16  C16  C33  106.31  3.000
 7CF  H16  C16  C17  108.33  3.000
 7CF  C33  C16  C17  103.35  3.000
 7CF  H16  C16  C2   107.19  3.000
 7CF  C17  C16  C2   112.10  3.000
 7CF  C33  C16  C2   119.06  3.000
 7CF  H18  C17  H17  106.18  3.000
 7CF  H18  C17  C18  110.79  3.000
 7CF  H17  C17  C18  111.42  3.000
 7CF  H18  C17  C16  110.25  3.000
 7CF  H17  C17  C16  111.05  3.000
 7CF  C18  C17  C16  107.21  3.000
 7CF  H20  C18  H19  106.40  3.000
 7CF  H20  C18  C19  111.23  3.000
 7CF  H19  C18  C19  112.10  3.000
 7CF  H20  C18  C17  111.03  3.000
 7CF  H19  C18  C17  112.05  3.000
 7CF  C19  C18  C17  104.14  3.000
 7CF  H21  C19  C33  105.45  3.000
 7CF  H21  C19  C20  105.72  3.000
 7CF  C33  C19  C20  113.97  3.000
 7CF  H21  C19  C18  106.58  3.000
 7CF  C20  C19  C18  120.30  3.000
 7CF  C33  C19  C18  103.76  3.000
 7CF  H22  C20  C30  109.88  3.000
 7CF  H22  C20  C21  107.00  3.000
 7CF  C30  C20  C21  110.11  3.000
 7CF  H22  C20  C19  109.08  3.000
 7CF  C21  C20  C19  112.84  3.000
 7CF  C30  C20  C19  107.91  3.000
 7CF  H23  C21  C22  109.21  3.000
 7CF  H23  C21  O4   109.66  3.000
 7CF  C22  C21  O4   109.25  3.000
 7CF  H23  C21  C20  107.66  3.000
 7CF  O4   C21  C20  108.99  3.000
 7CF  C22  C21  C20  112.04  3.000
 7CF  H24  O4   C21  107.69  3.000
 7CF  H26  C22  H25  106.20  3.000
 7CF  H26  C22  C23  109.97  3.000
 7CF  H25  C22  C23  109.47  3.000
 7CF  H26  C22  C21  108.11  3.000
 7CF  H25  C22  C21  109.18  3.000
 7CF  C23  C22  C21  113.62  3.000
 7CF  H27  C23  C28  106.93  3.000
 7CF  H27  C23  C24  106.53  3.000
 7CF  C28  C23  C24  113.39  3.000
 7CF  H27  C23  C22  107.42  3.000
 7CF  C28  C23  C22  110.95  3.000
 7CF  C24  C23  C22  111.24  3.000
 7CF  H29  C24  H28  106.21  3.000
 7CF  H29  C24  C25  109.75  3.000
 7CF  H28  C24  C25  108.68  3.000
 7CF  H29  C24  C23  108.51  3.000
 7CF  H28  C24  C23  111.46  3.000
 7CF  C25  C24  C23  112.06  3.000
 7CF  H30  C25  C26  107.59  3.000
 7CF  H30  C25  O5   110.13  3.000
 7CF  C26  C25  O5   112.74  3.000
 7CF  H30  C25  C24  108.03  3.000
 7CF  C26  C25  C24  110.18  3.000
 7CF  O5   C25  C24  108.07  3.000
 7CF  H31  O5   C25  108.06  3.000
 7CF  H33  C26  H32  106.65  3.000
 7CF  H33  C26  C27  109.59  3.000
 7CF  H32  C26  C27  111.05  3.000
 7CF  H33  C26  C25  110.01  3.000
 7CF  H32  C26  C25  109.54  3.000
 7CF  C27  C26  C25  109.94  3.000
 7CF  H35  C27  H34  105.20  3.000
 7CF  H35  C27  C28  107.71  3.000
 7CF  H34  C27  C28  110.43  3.000
 7CF  H35  C27  C26  108.33  3.000
 7CF  H34  C27  C26  110.41  3.000
 7CF  C28  C27  C26  114.29  3.000
 7CF  C30  C28  C29  111.15  3.000
 7CF  C30  C28  C27  112.30  3.000
 7CF  C29  C28  C27  106.59  3.000
 7CF  C30  C28  C23  109.17  3.000
 7CF  C29  C28  C23  109.63  3.000
 7CF  C27  C28  C23  107.92  3.000
 7CF  H38  C29  H37  107.15  3.000
 7CF  H38  C29  H36  107.05  3.000
 7CF  H37  C29  H36  107.32  3.000
 7CF  H38  C29  C28  111.32  3.000
 7CF  H37  C29  C28  113.50  3.000
 7CF  H36  C29  C28  110.19  3.000
 7CF  H39  C30  C31  105.59  3.000
 7CF  H39  C30  C28  107.65  3.000
 7CF  C31  C30  C28  112.79  3.000
 7CF  H39  C30  C20  105.39  3.000
 7CF  C28  C30  C20  113.28  3.000
 7CF  C31  C30  C20  111.47  3.000
 7CF  H41  C31  H40  105.67  3.000
 7CF  H41  C31  C32  109.70  3.000
 7CF  H40  C31  C32  107.76  3.000
 7CF  H41  C31  C30  110.17  3.000
 7CF  H40  C31  C30  109.45  3.000
 7CF  C32  C31  C30  113.74  3.000
 7CF  H43  C32  H42  106.19  3.000
 7CF  H43  C32  C33  111.97  3.000
 7CF  H42  C32  C33  108.65  3.000
 7CF  H43  C32  C31  108.55  3.000
 7CF  H42  C32  C31  109.28  3.000
 7CF  C33  C32  C31  112.00  3.000
 7CF  C34  C33  C32  110.65  3.000
 7CF  C34  C33  C19  112.28  3.000
 7CF  C32  C33  C19  107.34  3.000
 7CF  C34  C33  C16  110.03  3.000
 7CF  C19  C33  C16  100.57  3.000
 7CF  C32  C33  C16  115.60  3.000
 7CF  H46  C34  H45  107.08  3.000
 7CF  H46  C34  H44  106.66  3.000
 7CF  H45  C34  H44  106.92  3.000
 7CF  H46  C34  C33  110.67  3.000
 7CF  H45  C34  C33  112.38  3.000
 7CF  H44  C34  C33  112.78  3.000
 7CF  H48  C35  H47  108.22  3.000
 7CF  H48  C35  N2   111.54  3.000
 7CF  H47  C35  N2   111.87  3.000
 7CF  H48  C35  C6   110.38  3.000
 7CF  H47  C35  C6   112.14  3.000
 7CF  N2   C35  C6   102.67  3.000
 7CF  H50  C7   H49  108.03  3.000
 7CF  H50  C7   C37  112.45  3.000
 7CF  H49  C7   C37  110.12  3.000
 7CF  H50  C7   C6   112.92  3.000
 7CF  H49  C7   C6   110.01  3.000
 7CF  C37  C7   C6   103.28  3.000
 7CF  H52  C37  H51  108.00  3.000
 7CF  H52  C37  C7   111.99  3.000
 7CF  H51  C37  C7   111.20  3.000
 7CF  H52  C37  N2   111.71  3.000
 7CF  H51  C37  N2   110.90  3.000
 7CF  C7   C37  N2   103.04  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
 7CF  CONST_01  C13  C14  C15  C10    0.00   0.0  0
 7CF  CONST_02  C13  C12  C11  C10    0.00   0.0  0
 7CF  CONST_03  C14  C13  C12  C11    0.00   0.0  0
 7CF  CONST_04  C14  C15  C10  C11    0.00   0.0  0
 7CF  CONST_05  C15  C14  C13  C12    0.00   0.0  0
 7CF  CONST_06  C15  C10  C11  C12    0.00   0.0  0
 7CF  CONST_07  C14  C15  C10  C9   180.00   0.0  0
 7CF  CONST_08  C12  C11  C10  C9   180.00   0.0  0
 7CF  CONST_09  CL2  C14  C15  C10  180.00   0.0  0
 7CF  CONST_10  CL1  C12  C11  C10  180.00   0.0  0
 7CF  CONST_11  CL2  C14  C13  C12  180.00   0.0  0
 7CF  CONST_12  C14  C13  C12  CL1  180.00   0.0  0
 7CF  CONST_13  H14  C13  C12  C11  180.00   0.0  0
 7CF  CONST_14  H15  C15  C10  C11  180.00   0.0  0
 7CF  CONST_15  H13  C11  C12  C13  180.00   0.0  0
 7CF  CONST_16  C6   N1   C5   C4   180.00   0.0  0
 7CF  CONST_17  C6   N1   C5   O1     0.00   0.0  0
 7CF  CONST_18  H9   N1   C5   C4     0.00   0.0  0
 7CF  Var_01    N2   C37  C7   C6    30.24  30.0  1
 7CF  Var_02    C37  N2   C35  C6   -13.69  30.0  1
 7CF  Var_03    C19  C18  C17  C16    8.20  30.0  1
 7CF  Var_04    C28  C27  C26  C25   58.22  30.0  1
 7CF  Var_05    C33  C32  C31  C30  -54.00  30.0  1
 7CF  Var_06    C7   C37  N2   C35  -10.40  30.0  1
 7CF  Var_07    C15  C10  C9   O3   -87.07  30.0  2
 7CF  Var_08    C10  C9   O3   C8   176.88  30.0  1
 7CF  Var_09    C5   C4   C3   C2   168.68  30.0  3
 7CF  Var_10    O1   C5   C4   C3   -36.91  30.0  2

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
 7CF  chir_01  C2   C1   C16  C3   negativ
 7CF  chir_02  C6   N1   C7   C35  positiv
 7CF  chir_03  C16  C33  C2   C17  negativ
 7CF  chir_04  C19  C18  C20  C33  negativ
 7CF  chir_05  C20  C21  C19  C30  negativ
 7CF  chir_06  C21  O4   C20  C22  positiv
 7CF  chir_07  C23  C24  C28  C22  positiv
 7CF  chir_08  C25  O5   C24  C26  negativ
 7CF  chir_09  C28  C30  C23  C27  positiv
 7CF  chir_10  C30  C31  C28  C20  positiv
 7CF  chir_11  C33  C19  C32  C16  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
 7CF  plan-1  C9   0.020
 7CF  plan-1  C10  0.020
 7CF  plan-1  C11  0.020
 7CF  plan-1  C12  0.020
 7CF  plan-1  CL1  0.020
 7CF  plan-1  C13  0.020
 7CF  plan-1  C14  0.020
 7CF  plan-1  CL2  0.020
 7CF  plan-1  C15  0.020
 7CF  plan-1  H13  0.020
 7CF  plan-1  H14  0.020
 7CF  plan-1  H15  0.020
 7CF  plan-2  C4   0.020
 7CF  plan-2  C5   0.020
 7CF  plan-2  O1   0.020
 7CF  plan-2  N1   0.020
 7CF  plan-2  C6   0.020
 7CF  plan-2  H9   0.020
 7CF  plan-3  N2   0.020
 7CF  plan-3  C8   0.020
 7CF  plan-3  O2   0.020
 7CF  plan-3  O3   0.020

