# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 20:20:09 2020
#   Inital geometry file: a 212 line input string
#   Ligand name: [3,5-bis(chloranyl)phenyl]methyl 4-[(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]pentyl]piperazine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCCN1CCN(CC1)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
 7C8  7C8  '[3,5-bis(chloranyl)phenyl]methyl 4-[(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]pentyl]piperazine-1-carboxylate'  ligand  98  44  .  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_7C8
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
 7C8  C1   C   CH3   0  -0.673   -2.0637  -1.3407  -1.9725
 7C8  C2   C   CH1   0  -0.234   -1.8786  -0.7425  -0.5804
 7C8  C3   C   CH2   0  -0.406   -0.9435  -1.6185   0.2656
 7C8  C4   C   CH2   0  -0.454    0.4494  -1.8410  -0.3155
 7C8  C5   C   CH2   0  -0.248    1.3386  -2.5908   0.6680
 7C8  N1   N   NT    0  -0.429    2.6529  -2.9112   0.1396
 7C8  C6   C   CH2   0  -0.280    3.3214  -3.9117   0.9495
 7C8  C7   C   CH2   0  -0.309    4.6440  -4.3184   0.3246
 7C8  N2   N   NT    0  -0.492    5.4808  -3.1516   0.1237
 7C8  C8   C   C     0   0.771    6.7411  -3.1166   0.5931
 7C8  O2   O   O     0  -0.531    7.2802  -4.0123   1.2163
 7C8  O3   O   O2    0  -0.478    7.3611  -1.9670   0.2962
 7C8  C9   C   CH2   0  -0.231    8.7048  -1.8217   0.7542
 7C8  C10  C   CR6   0   0.066    9.1418  -0.4466   0.3440
 7C8  C11  C   CR16  0  -0.235    8.8033   0.6495   1.1295
 7C8  C12  C   CR6   0  -0.030    9.1874   1.9169   0.7266
 7C8  CL1  CL  CL    0  -0.111    8.7729   3.2814   1.7050
 7C8  C13  C   CR16  0  -0.180    9.9020   2.1244  -0.4435
 7C8  C14  C   CR6   0  -0.029   10.2278   1.0174  -1.2094
 7C8  CL2  CL  CL    0  -0.110   11.1236   1.2454  -2.6711
 7C8  C15  C   CR16  0  -0.244    9.8556  -0.2634  -0.8332
 7C8  C16  C   CH1   0  -0.157   -3.2003  -0.5404   0.1774
 7C8  C17  C   CH2   0  -0.451   -2.9942   0.1452   1.5510
 7C8  C18  C   CH2   0  -0.424   -4.2680   0.9594   1.8461
 7C8  C19  C   CH1   0  -0.174   -5.2451   0.5227   0.7554
 7C8  C20  C   CH1   0  -0.248   -6.5013   1.3488   0.4562
 7C8  C21  C   CH1   0   0.097   -7.3550   1.5940   1.7001
 7C8  O4   O   OH1   0  -0.669   -6.6420   2.4345   2.5899
 7C8  C22  C   CH2   0  -0.473   -8.6959   2.2349   1.3582
 7C8  C23  C   CH1   0  -0.223   -9.4900   1.4533   0.3196
 7C8  C24  C   CH2   0  -0.454  -10.0143   0.1362   0.9054
 7C8  C25  C   CH1   0   0.086  -10.8142  -0.6644  -0.1046
 7C8  O5   O   OH1   0  -0.680  -11.2417  -1.8589   0.5214
 7C8  C26  C   CH2   0  -0.478   -9.9796  -0.9206  -1.3506
 7C8  C27  C   CH2   0  -0.434   -9.5034   0.4006  -1.9385
 7C8  C28  C   CT    0  -0.056   -8.6674   1.2600  -0.9732
 7C8  C29  C   CH3   0  -0.669   -8.4581   2.6150  -1.6590
 7C8  C30  C   CH1   0  -0.200   -7.3162   0.5877  -0.6209
 7C8  C31  C   CH2   0  -0.438   -6.4544   0.2972  -1.8513
 7C8  C32  C   CH2   0  -0.407   -5.1681  -0.4536  -1.5174
 7C8  C33  C   CT    0  -0.061   -4.3368   0.2864  -0.4724
 7C8  C34  C   CH3   0  -0.684   -3.7872   1.5991  -1.0381
 7C8  C35  C   CH2   0  -0.286    3.4982  -1.7400   0.0049
 7C8  C36  C   CH2   0  -0.310    4.8293  -2.0980  -0.6337
 7C8  H1   H   HCH3  0   0.234   -1.1047  -1.5664  -2.4396
 7C8  H2   H   HCH3  0   0.210   -2.6370  -2.2706  -1.9319
 7C8  H3   H   HCH3  0   0.229   -2.5828  -0.6602  -2.6453
 7C8  H4   H   HCH1  0   0.203   -1.3940   0.2366  -0.6940
 7C8  H5   H   HCH2  0   0.229   -0.8225  -1.1636   1.2531
 7C8  H6   H   HCH2  0   0.205   -1.4260  -2.5884   0.4393
 7C8  H7   H   HCH2  0   0.220    0.4029  -2.4189  -1.2415
 7C8  H8   H   HCH2  0   0.219    0.8872  -0.8713  -0.5733
 7C8  H9   H   HCH2  0   0.187    1.4105  -2.0200   1.6106
 7C8  H10  H   HCH2  0   0.226    0.8465  -3.5344   0.9225
 7C8  H12  H   HCH2  0   0.196    3.5046  -3.5538   1.9776
 7C8  H13  H   HCH2  0   0.244    2.6848  -4.7961   1.0235
 7C8  H14  H   HCH2  0   0.266    5.1529  -5.0355   0.9625
 7C8  H15  H   HCH2  0   0.238    4.4586  -4.7979  -0.6424
 7C8  H16  H   HCH2  0   0.254    8.7551  -1.9304   1.8394
 7C8  H17  H   HCH2  0   0.255    9.3493  -2.5797   0.3047
 7C8  H18  H   HCR6  0   0.285    8.2505   0.5126   2.0500
 7C8  H19  H   HCR6  0   0.305   10.1978   3.1189  -0.7465
 7C8  H20  H   HCR6  0   0.285   10.1226  -1.1125  -1.4488
 7C8  H21  H   HCH1  0   0.200   -3.6162  -1.5434   0.3571
 7C8  H22  H   HCH2  0   0.225   -2.8093  -0.5956   2.3305
 7C8  H23  H   HCH2  0   0.216   -2.1103   0.7891   1.5289
 7C8  H24  H   HCH2  0   0.221   -4.6527   0.7670   2.8464
 7C8  H25  H   HCH2  0   0.210   -4.0713   2.0312   1.7907
 7C8  H26  H   HCH1  0   0.200   -5.6118  -0.4757   1.0440
 7C8  H27  H   HCH1  0   0.209   -6.2047   2.3301   0.0632
 7C8  H28  H   HCH1  0   0.180   -7.5383   0.6174   2.1764
 7C8  H29  H   HOH1  0   0.443   -7.1824   2.5506   3.3777
 7C8  H30  H   HCH2  0   0.227   -9.2910   2.3315   2.2738
 7C8  H31  H   HCH2  0   0.229   -8.5121   3.2531   1.0021
 7C8  H32  H   HCH1  0   0.218  -10.3695   2.0534   0.0524
 7C8  H33  H   HCH2  0   0.218   -9.1920  -0.4860   1.2727
 7C8  H34  H   HCH2  0   0.234  -10.6380   0.3653   1.7750
 7C8  H35  H   HCH1  0   0.180  -11.6869  -0.0629  -0.4070
 7C8  H36  H   HOH1  0   0.445  -11.7637  -2.3588  -0.1141
 7C8  H37  H   HCH2  0   0.218   -9.1331  -1.5688  -1.0991
 7C8  H38  H   HCH2  0   0.232  -10.5741  -1.4598  -2.0955
 7C8  H39  H   HCH2  0   0.233   -8.9587   0.2246  -2.8680
 7C8  H40  H   HCH2  0   0.221  -10.3850   0.9864  -2.2270
 7C8  H41  H   HCH3  0   0.225   -9.4193   3.1146  -1.8021
 7C8  H42  H   HCH3  0   0.230   -7.8188   3.2961  -1.0976
 7C8  H43  H   HCH3  0   0.228   -8.0114   2.4943  -2.6476
 7C8  H44  H   HCH1  0   0.210   -7.5474  -0.3923  -0.1802
 7C8  H45  H   HCH2  0   0.231   -7.0209  -0.3017  -2.5672
 7C8  H46  H   HCH2  0   0.217   -6.2073   1.2295  -2.3668
 7C8  H47  H   HCH2  0   0.206   -5.4216  -1.4442  -1.1205
 7C8  H48  H   HCH2  0   0.224   -4.6103  -0.6261  -2.4389
 7C8  H49  H   HCH3  0   0.231   -4.5769   2.2583  -1.3985
 7C8  H50  H   HCH3  0   0.230   -3.2165   2.1609  -0.2972
 7C8  H51  H   HCH3  0   0.230   -3.1193   1.4138  -1.8805
 7C8  H52  H   HCH2  0   0.248    3.0072  -0.9998  -0.6285
 7C8  H53  H   HCH2  0   0.197    3.6846  -1.2619   0.9828
 7C8  H54  H   HCH2  0   0.272    5.4556  -1.2132  -0.6864
 7C8  H55  H   HCH2  0   0.238    4.6594  -2.4488  -1.6570

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
 7C8  CL2  C14  single    1.729  0.020  1.729
 7C8  CL1  C12  single    1.729  0.020  1.729
 7C8  C13  C14  aromatic  1.385  0.020  1.385
 7C8  C13  C12  aromatic  1.387  0.020  1.387
 7C8  C14  C15  aromatic  1.386  0.020  1.386
 7C8  C12  C11  aromatic  1.384  0.020  1.384
 7C8  C26  C27  single    1.523  0.020  1.523
 7C8  C26  C25  single    1.521  0.020  1.521
 7C8  O5   C25  single    1.415  0.020  1.415
 7C8  C27  C28  single    1.539  0.020  1.539
 7C8  C25  C24  single    1.517  0.020  1.517
 7C8  C15  C10  aromatic  1.389  0.020  1.389
 7C8  C11  C10  aromatic  1.390  0.020  1.390
 7C8  C10  C9   single    1.500  0.020  1.500
 7C8  C28  C29  single    1.533  0.020  1.533
 7C8  C28  C23  single    1.544  0.020  1.544
 7C8  C28  C30  single    1.550  0.020  1.550
 7C8  C31  C30  single    1.530  0.020  1.530
 7C8  C31  C32  single    1.526  0.020  1.526
 7C8  C24  C23  single    1.534  0.020  1.534
 7C8  C23  C22  single    1.523  0.020  1.523
 7C8  C30  C20  single    1.550  0.020  1.550
 7C8  C32  C33  single    1.527  0.020  1.527
 7C8  C9   O3   single    1.427  0.020  1.427
 7C8  O3   C8   single    1.340  0.020  1.340
 7C8  C1   C2   single    1.526  0.020  1.526
 7C8  C22  C21  single    1.525  0.020  1.525
 7C8  C33  C34  single    1.531  0.020  1.531
 7C8  C33  C19  single    1.545  0.020  1.545
 7C8  C33  C16  single    1.548  0.020  1.548
 7C8  C20  C19  single    1.533  0.020  1.533
 7C8  C20  C21  single    1.529  0.020  1.529
 7C8  C36  C35  single    1.519  0.020  1.519
 7C8  C36  N2   single    1.452  0.020  1.452
 7C8  C35  N1   single    1.451  0.020  1.451
 7C8  C19  C18  single    1.528  0.020  1.528
 7C8  C21  O4   single    1.417  0.020  1.417
 7C8  C16  C2   single    1.537  0.020  1.537
 7C8  C16  C17  single    1.549  0.020  1.549
 7C8  C8   N2   single    1.345  0.020  1.345
 7C8  C8   O2   double    1.217  0.020  1.217
 7C8  C2   C3   single    1.535  0.020  1.535
 7C8  N2   C7   single    1.450  0.020  1.450
 7C8  C4   C3   single    1.526  0.020  1.526
 7C8  C4   C5   single    1.523  0.020  1.523
 7C8  N1   C5   single    1.452  0.020  1.452
 7C8  N1   C6   single    1.450  0.020  1.450
 7C8  C18  C17  single    1.540  0.020  1.540
 7C8  C7   C6   single    1.518  0.020  1.518
 7C8  C1   H1   single    0.970  0.020  1.090
 7C8  C1   H2   single    0.970  0.020  1.090
 7C8  C1   H3   single    0.970  0.020  1.090
 7C8  C2   H4   single    0.970  0.020  1.090
 7C8  C3   H5   single    0.970  0.020  1.090
 7C8  C3   H6   single    0.970  0.020  1.090
 7C8  C4   H7   single    0.970  0.020  1.090
 7C8  C4   H8   single    0.970  0.020  1.090
 7C8  C5   H9   single    0.970  0.020  1.090
 7C8  C5   H10  single    0.970  0.020  1.090
 7C8  C6   H12  single    0.970  0.020  1.090
 7C8  C6   H13  single    0.970  0.020  1.090
 7C8  C7   H14  single    0.970  0.020  1.090
 7C8  C7   H15  single    0.970  0.020  1.090
 7C8  C9   H16  single    0.970  0.020  1.090
 7C8  C9   H17  single    0.970  0.020  1.090
 7C8  C11  H18  single    0.930  0.020  1.080
 7C8  C13  H19  single    0.930  0.020  1.080
 7C8  C15  H20  single    0.930  0.020  1.080
 7C8  C16  H21  single    0.970  0.020  1.090
 7C8  C17  H22  single    0.970  0.020  1.090
 7C8  C17  H23  single    0.970  0.020  1.090
 7C8  C18  H24  single    0.970  0.020  1.090
 7C8  C18  H25  single    0.970  0.020  1.090
 7C8  C19  H26  single    0.970  0.020  1.090
 7C8  C20  H27  single    0.970  0.020  1.090
 7C8  C21  H28  single    0.970  0.020  1.090
 7C8  O4   H29  single    0.850  0.020  0.980
 7C8  C22  H30  single    0.970  0.020  1.090
 7C8  C22  H31  single    0.970  0.020  1.090
 7C8  C23  H32  single    0.970  0.020  1.090
 7C8  C24  H33  single    0.970  0.020  1.090
 7C8  C24  H34  single    0.970  0.020  1.090
 7C8  C25  H35  single    0.970  0.020  1.090
 7C8  O5   H36  single    0.850  0.020  0.980
 7C8  C26  H37  single    0.970  0.020  1.090
 7C8  C26  H38  single    0.970  0.020  1.090
 7C8  C27  H39  single    0.970  0.020  1.090
 7C8  C27  H40  single    0.970  0.020  1.090
 7C8  C29  H41  single    0.970  0.020  1.090
 7C8  C29  H42  single    0.970  0.020  1.090
 7C8  C29  H43  single    0.970  0.020  1.090
 7C8  C30  H44  single    0.970  0.020  1.090
 7C8  C31  H45  single    0.970  0.020  1.090
 7C8  C31  H46  single    0.970  0.020  1.090
 7C8  C32  H47  single    0.970  0.020  1.090
 7C8  C32  H48  single    0.970  0.020  1.090
 7C8  C34  H49  single    0.970  0.020  1.090
 7C8  C34  H50  single    0.970  0.020  1.090
 7C8  C34  H51  single    0.970  0.020  1.090
 7C8  C35  H52  single    0.970  0.020  1.090
 7C8  C35  H53  single    0.970  0.020  1.090
 7C8  C36  H54  single    0.970  0.020  1.090
 7C8  C36  H55  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
 7C8  H3   C1   H2   107.74  3.000
 7C8  H3   C1   H1   106.50  3.000
 7C8  H2   C1   H1   107.52  3.000
 7C8  H3   C1   C2   112.12  3.000
 7C8  H2   C1   C2   111.29  3.000
 7C8  H1   C1   C2   111.41  3.000
 7C8  H4   C2   C16  108.25  3.000
 7C8  H4   C2   C3   107.27  3.000
 7C8  C16  C2   C3   109.09  3.000
 7C8  H4   C2   C1   107.97  3.000
 7C8  C3   C2   C1   110.66  3.000
 7C8  C16  C2   C1   113.38  3.000
 7C8  H6   C3   H5   105.86  3.000
 7C8  H6   C3   C4   109.45  3.000
 7C8  H5   C3   C4   107.67  3.000
 7C8  H6   C3   C2   108.89  3.000
 7C8  H5   C3   C2   109.12  3.000
 7C8  C4   C3   C2   115.42  3.000
 7C8  H8   C4   H7   106.62  3.000
 7C8  H8   C4   C5   110.77  3.000
 7C8  H7   C4   C5   108.16  3.000
 7C8  H8   C4   C3   109.01  3.000
 7C8  H7   C4   C3   111.17  3.000
 7C8  C5   C4   C3   111.03  3.000
 7C8  H10  C5   H9   106.05  3.000
 7C8  H10  C5   N1   107.53  3.000
 7C8  H9   C5   N1   111.45  3.000
 7C8  H10  C5   C4   108.19  3.000
 7C8  H9   C5   C4   109.56  3.000
 7C8  N1   C5   C4   113.70  3.000
 7C8  C35  N1   C6   109.89  3.000
 7C8  C6   N1   C5   111.48  3.000
 7C8  C35  N1   C5   112.51  3.000
 7C8  H13  C6   H12  107.23  3.000
 7C8  H13  C6   C7   108.58  3.000
 7C8  H12  C6   C7   109.00  3.000
 7C8  H13  C6   N1   109.13  3.000
 7C8  H12  C6   N1   111.89  3.000
 7C8  C7   C6   N1   110.88  3.000
 7C8  H15  C7   H14  107.99  3.000
 7C8  H15  C7   N2   109.13  3.000
 7C8  H14  C7   N2   110.01  3.000
 7C8  H15  C7   C6   109.46  3.000
 7C8  H14  C7   C6   110.08  3.000
 7C8  N2   C7   C6   110.13  3.000
 7C8  C36  N2   C8   125.70  3.000
 7C8  C8   N2   C7   120.88  3.000
 7C8  C36  N2   C7   113.41  3.000
 7C8  O3   C8   O2   122.69  3.000
 7C8  O2   C8   N2   125.07  3.000
 7C8  O3   C8   N2   112.24  3.000
 7C8  C9   O3   C8   116.88  3.000
 7C8  H17  C9   H16  108.23  3.000
 7C8  H17  C9   C10  110.60  3.000
 7C8  H16  C9   C10  110.47  3.000
 7C8  H17  C9   O3   110.67  3.000
 7C8  H16  C9   O3   110.62  3.000
 7C8  C10  C9   O3   106.25  3.000
 7C8  C15  C10  C11  120.00  3.000
 7C8  C11  C10  C9   119.82  3.000
 7C8  C15  C10  C9   120.16  3.000
 7C8  H18  C11  C12  120.34  3.000
 7C8  H18  C11  C10  120.34  3.000
 7C8  C12  C11  C10  119.33  3.000
 7C8  C13  C12  CL1  118.87  3.000
 7C8  C13  C12  C11  121.71  3.000
 7C8  CL1  C12  C11  119.42  3.000
 7C8  H19  C13  C14  121.06  3.000
 7C8  H19  C13  C12  121.02  3.000
 7C8  C14  C13  C12  117.92  3.000
 7C8  C15  C14  CL2  119.37  3.000
 7C8  C15  C14  C13  121.69  3.000
 7C8  CL2  C14  C13  118.94  3.000
 7C8  H20  C15  C14  120.29  3.000
 7C8  H20  C15  C10  120.36  3.000
 7C8  C14  C15  C10  119.35  3.000
 7C8  H21  C16  C33  106.13  3.000
 7C8  H21  C16  C17  107.99  3.000
 7C8  C33  C16  C17  103.50  3.000
 7C8  H21  C16  C2   106.60  3.000
 7C8  C17  C16  C2   112.40  3.000
 7C8  C33  C16  C2   119.63  3.000
 7C8  H23  C17  H22  106.09  3.000
 7C8  H23  C17  C18  111.16  3.000
 7C8  H22  C17  C18  111.23  3.000
 7C8  H23  C17  C16  110.50  3.000
 7C8  H22  C17  C16  110.83  3.000
 7C8  C18  C17  C16  107.09  3.000
 7C8  H25  C18  H24  106.49  3.000
 7C8  H25  C18  C19  111.09  3.000
 7C8  H24  C18  C19  112.29  3.000
 7C8  H25  C18  C17  111.13  3.000
 7C8  H24  C18  C17  112.01  3.000
 7C8  C19  C18  C17  103.94  3.000
 7C8  H26  C19  C33  105.38  3.000
 7C8  H26  C19  C20  105.47  3.000
 7C8  C33  C19  C20  114.14  3.000
 7C8  H26  C19  C18  106.54  3.000
 7C8  C20  C19  C18  120.61  3.000
 7C8  C33  C19  C18  103.59  3.000
 7C8  H27  C20  C30  109.40  3.000
 7C8  H27  C20  C21  107.39  3.000
 7C8  C30  C20  C21  110.52  3.000
 7C8  H27  C20  C19  109.28  3.000
 7C8  C21  C20  C19  112.66  3.000
 7C8  C30  C20  C19  107.56  3.000
 7C8  H28  C21  C22  108.85  3.000
 7C8  H28  C21  O4   109.76  3.000
 7C8  C22  C21  O4   109.51  3.000
 7C8  H28  C21  C20  107.61  3.000
 7C8  O4   C21  C20  108.98  3.000
 7C8  C22  C21  C20  112.09  3.000
 7C8  H29  O4   C21  107.64  3.000
 7C8  H31  C22  H30  106.32  3.000
 7C8  H31  C22  C23  110.07  3.000
 7C8  H30  C22  C23  109.37  3.000
 7C8  H31  C22  C21  108.45  3.000
 7C8  H30  C22  C21  109.09  3.000
 7C8  C23  C22  C21  113.30  3.000
 7C8  H32  C23  C28  106.94  3.000
 7C8  H32  C23  C24  106.77  3.000
 7C8  C28  C23  C24  113.22  3.000
 7C8  H32  C23  C22  107.65  3.000
 7C8  C24  C23  C22  111.01  3.000
 7C8  C28  C23  C22  110.93  3.000
 7C8  H34  C24  H33  106.29  3.000
 7C8  H34  C24  C25  109.82  3.000
 7C8  H33  C24  C25  108.64  3.000
 7C8  H34  C24  C23  108.57  3.000
 7C8  H33  C24  C23  111.07  3.000
 7C8  C25  C24  C23  112.28  3.000
 7C8  H35  C25  C26  107.56  3.000
 7C8  H35  C25  O5   110.05  3.000
 7C8  C26  C25  O5   112.71  3.000
 7C8  H35  C25  C24  108.19  3.000
 7C8  O5   C25  C24  108.08  3.000
 7C8  C26  C25  C24  110.17  3.000
 7C8  H36  O5   C25  108.07  3.000
 7C8  H38  C26  H37  106.51  3.000
 7C8  H38  C26  C27  109.54  3.000
 7C8  H37  C26  C27  111.13  3.000
 7C8  H38  C26  C25  110.01  3.000
 7C8  H37  C26  C25  109.61  3.000
 7C8  C27  C26  C25  109.98  3.000
 7C8  H40  C27  H39  105.26  3.000
 7C8  H40  C27  C28  107.66  3.000
 7C8  H39  C27  C28  110.67  3.000
 7C8  H40  C27  C26  108.27  3.000
 7C8  H39  C27  C26  110.17  3.000
 7C8  C28  C27  C26  114.34  3.000
 7C8  C30  C28  C29  111.47  3.000
 7C8  C30  C28  C27  111.96  3.000
 7C8  C29  C28  C27  106.68  3.000
 7C8  C30  C28  C23  109.17  3.000
 7C8  C29  C28  C23  109.67  3.000
 7C8  C27  C28  C23  107.79  3.000
 7C8  H43  C29  H42  107.19  3.000
 7C8  H43  C29  H41  106.98  3.000
 7C8  H42  C29  H41  107.32  3.000
 7C8  H43  C29  C28  111.30  3.000
 7C8  H42  C29  C28  113.70  3.000
 7C8  H41  C29  C28  110.03  3.000
 7C8  H44  C30  C31  105.76  3.000
 7C8  H44  C30  C28  107.13  3.000
 7C8  C31  C30  C28  113.00  3.000
 7C8  H44  C30  C20  105.65  3.000
 7C8  C31  C30  C20  110.84  3.000
 7C8  C28  C30  C20  113.78  3.000
 7C8  H46  C31  H45  106.01  3.000
 7C8  H46  C31  C32  109.40  3.000
 7C8  H45  C31  C32  108.11  3.000
 7C8  H46  C31  C30  110.15  3.000
 7C8  H45  C31  C30  109.83  3.000
 7C8  C32  C31  C30  113.09  3.000
 7C8  H48  C32  H47  106.32  3.000
 7C8  H48  C32  C33  112.11  3.000
 7C8  H47  C32  C33  108.42  3.000
 7C8  H48  C32  C31  108.90  3.000
 7C8  H47  C32  C31  109.18  3.000
 7C8  C33  C32  C31  111.73  3.000
 7C8  C34  C33  C32  110.98  3.000
 7C8  C34  C33  C19  111.92  3.000
 7C8  C32  C33  C19  107.33  3.000
 7C8  C19  C33  C16  100.35  3.000
 7C8  C34  C33  C16  110.45  3.000
 7C8  C32  C33  C16  115.35  3.000
 7C8  H51  C34  H50  106.95  3.000
 7C8  H51  C34  H49  106.92  3.000
 7C8  H50  C34  H49  106.99  3.000
 7C8  H51  C34  C33  111.06  3.000
 7C8  H50  C34  C33  112.22  3.000
 7C8  H49  C34  C33  112.37  3.000
 7C8  H53  C35  H52  107.24  3.000
 7C8  H53  C35  C36  109.04  3.000
 7C8  H52  C35  C36  108.07  3.000
 7C8  H53  C35  N1   111.45  3.000
 7C8  H52  C35  N1   109.84  3.000
 7C8  C36  C35  N1   111.06  3.000
 7C8  H55  C36  H54  107.78  3.000
 7C8  H55  C36  C35  109.41  3.000
 7C8  H54  C36  C35  109.51  3.000
 7C8  H55  C36  N2   108.94  3.000
 7C8  H54  C36  N2   110.98  3.000
 7C8  C35  C36  N2   110.18  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
 7C8  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 7C8  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 7C8  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 7C8  CONST_04  C14  C15  C10  C11     0.00   0.0  0
 7C8  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 7C8  CONST_06  C15  C10  C11  C12     0.00   0.0  0
 7C8  CONST_07  C14  C15  C10  C9    180.00   0.0  0
 7C8  CONST_08  C12  C11  C10  C9    180.00   0.0  0
 7C8  CONST_09  CL2  C14  C15  C10   180.00   0.0  0
 7C8  CONST_10  CL1  C12  C11  C10   180.00   0.0  0
 7C8  CONST_11  CL2  C14  C13  C12   180.00   0.0  0
 7C8  CONST_12  C14  C13  C12  CL1   180.00   0.0  0
 7C8  CONST_13  H19  C13  C12  C11   180.00   0.0  0
 7C8  CONST_14  H20  C15  C10  C11   180.00   0.0  0
 7C8  CONST_15  H18  C11  C12  C13   180.00   0.0  0
 7C8  Var_01    N2   C36  C35  N1    -55.45  30.0  1
 7C8  Var_02    N2   C7   C6   N1     56.11  30.0  1
 7C8  Var_03    C36  C35  N1   C6     58.85  30.0  1
 7C8  Var_04    C36  N2   C7   C6    -53.93  30.0  1
 7C8  Var_05    C35  C36  N2   C7     53.59  30.0  1
 7C8  Var_06    C35  N1   C6   C7    -59.13  30.0  1
 7C8  Var_07    C19  C18  C17  C16     9.36  30.0  1
 7C8  Var_08    C28  C27  C26  C25    58.26  30.0  1
 7C8  Var_09    C33  C32  C31  C30   -55.75  30.0  1
 7C8  Var_10    O3   C8   N2   C7    179.19  30.0  1
 7C8  Var_11    C15  C10  C9   O3    -95.86  30.0  2
 7C8  Var_12    N1   C5   C4   C3    176.19  30.0  3
 7C8  Var_13    C10  C9   O3   C8   -177.82  30.0  1
 7C8  Var_14    C5   C4   C3   C2    173.81  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
 7C8  chir_01  C2   C1   C16  C3   negativ
 7C8  chir_02  C16  C33  C2   C17  negativ
 7C8  chir_03  C19  C33  C20  C18  positiv
 7C8  chir_04  C20  C21  C19  C30  negativ
 7C8  chir_05  C21  O4   C20  C22  positiv
 7C8  chir_06  C23  C22  C24  C28  positiv
 7C8  chir_07  C25  O5   C24  C26  negativ
 7C8  chir_08  C28  C23  C30  C27  negativ
 7C8  chir_09  C30  C28  C31  C20  negativ
 7C8  chir_10  C33  C32  C19  C16  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
 7C8  plan-1  C9   0.020
 7C8  plan-1  C10  0.020
 7C8  plan-1  C11  0.020
 7C8  plan-1  C12  0.020
 7C8  plan-1  CL1  0.020
 7C8  plan-1  C13  0.020
 7C8  plan-1  C14  0.020
 7C8  plan-1  CL2  0.020
 7C8  plan-1  C15  0.020
 7C8  plan-1  H18  0.020
 7C8  plan-1  H19  0.020
 7C8  plan-1  H20  0.020
 7C8  plan-2  N2   0.020
 7C8  plan-2  C8   0.020
 7C8  plan-2  O2   0.020
 7C8  plan-2  O3   0.020

