# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 19:30:41 2022
#   Inital geometry file: a 190 line input string
#   Ligand name: (3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2[C@H]1C
#
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
 AF7  AF7  '(3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid'  ligand  84  37  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AF7
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
 AF7  C10   C  CR16   0  -0.164  13.3187  -21.6879  -20.0912
 AF7  C13   C  C      0   0.253   8.4758  -22.0965  -18.1266
 AF7  C15   C  C      0  -0.426  12.4037  -21.3318  -21.2578
 AF7  C17   C  CT     0  -0.238  14.8440  -21.5281  -20.3513
 AF7  C20   C  C      0   0.426  10.6191  -21.1464  -17.3023
 AF7  C21   C  CH3    0  -0.675   9.8880  -20.0410  -19.9852
 AF7  C22   C  CH1    0  -0.235   6.6921  -23.8706  -17.5248
 AF7  C24   C  CH3    0  -0.700   9.4517  -23.9104  -19.4974
 AF7  C28   C  CH2    0  -0.435   5.0329  -22.7747  -19.3785
 AF7  C06   C  CR6    0  -0.073  10.3276  -21.4960  -19.7680
 AF7  C07   C  CT     0  -0.077   9.0686  -22.4150  -19.4847
 AF7  C08   C  CR6    0  -0.023  12.7885  -21.0758  -18.7635
 AF7  C09   C  CR16   0  -0.351  11.3224  -21.5991  -18.5676
 AF7  C11   C  C      0  -0.428  11.0411  -21.9681  -21.0442
 AF7  C14   C  CT     0  -0.027   6.0638  -21.7501  -18.8976
 AF7  C16   C  CH2    0  -0.477   7.9532  -22.2173  -20.5442
 AF7  C18   C  CH2    0  -0.426  13.6394  -21.6626  -17.6136
 AF7  C19   C  CH2    0  -0.434   6.8672  -21.2466  -20.1048
 AF7  C23   C  CH1    0   0.075  15.6109  -22.0914  -19.1450
 AF7  C30   C  CH2    0  -0.431   4.2934  -23.4868  -18.2519
 AF7  C31   C  CH3    0  -0.661   5.3449  -20.5573  -18.2673
 AF7  C32   C  CH3    0  -0.668  15.2375  -22.3473  -21.5948
 AF7  C33   C  C      0   0.462  15.3267  -20.0692  -20.6527
 AF7  C34   C  CH3    0  -0.667   7.6210  -24.4248  -16.4526
 AF7  C35   C  CH3    0  -0.679   4.7811  -25.2964  -16.5811
 AF7  C37   C  CH3    0  -0.770  15.9274  -25.7680  -18.7528
 AF7  C12   C  CH1    0  -0.285   7.0214  -22.3866  -17.8317
 AF7  C25   C  CH3    0  -0.702  12.9048  -19.5441  -18.7412
 AF7  C26   C  C1     0  -0.428   9.2113  -21.5199  -17.1672
 AF7  C27   C  CH2    0  -0.469  15.1403  -21.5230  -17.8210
 AF7  C29   C  CH1    0  -0.184   5.2161  -23.9297  -17.0981
 AF7  O01   O  O2     0  -0.467  15.3991  -23.5267  -19.1263
 AF7  O02   O  O      0  -0.427  11.1506  -20.5389  -16.3875
 AF7  O03   O  O      0  -0.591  14.7454  -19.4757  -21.5812
 AF7  O04   O  OC    -1  -0.592  16.2955  -19.6276  -20.0001
 AF7  O05   O  O      0  -0.460  17.4007  -23.9496  -18.2142
 AF7  H101  H  HCR6   0   0.198  13.1921  -22.7741  -19.9624
 AF7  H152  H  H      0   0.226  12.8117  -21.7216  -22.1914
 AF7  H151  H  H      0   0.220  12.3259  -20.2553  -21.3981
 AF7  H211  H  HCH3   0   0.229   9.3520  -19.6236  -19.1327
 AF7  H213  H  HCH3   0   0.248  10.7369  -19.3920  -20.1790
 AF7  H212  H  HCH3   0   0.236   9.2351  -19.9604  -20.8542
 AF7  H221  H  HCH1   0   0.220   6.8036  -24.4823  -18.4266
 AF7  H241  H  HCH3   0   0.238  10.2909  -24.1488  -18.8446
 AF7  H243  H  HCH3   0   0.255   8.6139  -24.5231  -19.1747
 AF7  H242  H  HCH3   0   0.244   9.7017  -24.2429  -20.5041
 AF7  H281  H  HCH2   0   0.226   4.3154  -22.2710  -20.0336
 AF7  H282  H  HCH2   0   0.227   5.5282  -23.5207  -20.0063
 AF7  H091  H  HCR6   0   0.261  11.4598  -22.6770  -18.3995
 AF7  H111  H  H      0   0.225  10.4017  -21.7790  -21.9111
 AF7  H112  H  H      0   0.226  11.1985  -23.0475  -21.0086
 AF7  H161  H  HCH2   0   0.239   7.4954  -23.1864  -20.7647
 AF7  H162  H  HCH2   0   0.248   8.3866  -21.8915  -21.4912
 AF7  H181  H  HCH2   0   0.242  13.3766  -21.1879  -16.6707
 AF7  H182  H  HCH2   0   0.209  13.3900  -22.7237  -17.5009
 AF7  H191  H  HCH2   0   0.236   7.3072  -20.2767  -19.8621
 AF7  H192  H  HCH2   0   0.228   6.1778  -21.0629  -20.9347
 AF7  H231  H  HCH1   0   0.234  16.6754  -21.9050  -19.2811
 AF7  H302  H  HCH2   0   0.222   3.4960  -22.8528  -17.8565
 AF7  H301  H  HCH2   0   0.223   3.7894  -24.3615  -18.6734
 AF7  H313  H  HCH3   0   0.229   4.7230  -20.8551  -17.4209
 AF7  H311  H  HCH3   0   0.224   6.0648  -19.8214  -17.9017
 AF7  H312  H  HCH3   0   0.222   4.7006  -20.0588  -18.9961
 AF7  H321  H  HCH3   0   0.218  14.8133  -23.3523  -21.5791
 AF7  H322  H  HCH3   0   0.231  14.9039  -21.8616  -22.5089
 AF7  H323  H  HCH3   0   0.221  16.3245  -22.4463  -21.6617
 AF7  H341  H  HCH3   0   0.234   7.4184  -25.4764  -16.2526
 AF7  H343  H  HCH3   0   0.239   8.6680  -24.3506  -16.7447
 AF7  H342  H  HCH3   0   0.213   7.5056  -23.8770  -15.5136
 AF7  H353  H  HCH3   0   0.228   5.2842  -25.5773  -15.6562
 AF7  H351  H  HCH3   0   0.229   3.7081  -25.3003  -16.3800
 AF7  H352  H  HCH3   0   0.214   4.9772  -26.0754  -17.3223
 AF7  H373  H  HCH3   0   0.255  16.6665  -26.4113  -18.2836
 AF7  H371  H  HCH3   0   0.264  14.9596  -25.9274  -18.2774
 AF7  H372  H  HCH3   0   0.268  15.8232  -26.0581  -19.7995
 AF7  H121  H  HCH1   0   0.241   6.8191  -21.8821  -16.8798
 AF7  H251  H  HCH3   0   0.235  12.2988  -19.1072  -17.9512
 AF7  H252  H  HCH3   0   0.232  13.9324  -19.2328  -18.5578
 AF7  H253  H  HCH3   0   0.225  12.6130  -19.0785  -19.6787
 AF7  H261  H  H      0   0.235   8.7597  -21.2768  -16.2102
 AF7  H271  H  HCH2   0   0.231  15.6683  -22.0124  -16.9978
 AF7  H272  H  HCH2   0   0.234  15.4410  -20.4765  -17.7845
 AF7  H291  H  HCH1   0   0.210   5.1080  -23.2135  -16.2733
 AF7  C36   C  C      0   0.564  16.3411  -24.3263  -18.6545

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
 AF7  O03  C33   deloc   1.246  0.020  1.246
 AF7  C32  C17   single  1.540  0.020  1.540
 AF7  C37  C36   single  1.503  0.020  1.503
 AF7  C15  C11   single  1.519  0.020  1.519
 AF7  C15  C10   single  1.525  0.020  1.525
 AF7  C11  C06   single  1.536  0.020  1.536
 AF7  C33  C17   single  1.566  0.020  1.566
 AF7  C33  O04   deloc   1.249  0.020  1.249
 AF7  C16  C19   single  1.521  0.020  1.521
 AF7  C16  C07   single  1.551  0.020  1.551
 AF7  C17  C10   single  1.556  0.020  1.556
 AF7  C17  C23   single  1.536  0.020  1.536
 AF7  C10  C08   single  1.555  0.020  1.555
 AF7  C19  C14   single  1.535  0.020  1.535
 AF7  C36  O01   single  1.323  0.020  1.323
 AF7  C36  O05   double  1.208  0.020  1.208
 AF7  C21  C06   single  1.535  0.020  1.535
 AF7  C06  C07   single  1.584  0.020  1.584
 AF7  C06  C09   single  1.562  0.020  1.562
 AF7  C24  C07   single  1.544  0.020  1.544
 AF7  C28  C14   single  1.531  0.020  1.531
 AF7  C28  C30   single  1.524  0.020  1.524
 AF7  C07  C13   single  1.516  0.020  1.516
 AF7  O01  C23   single  1.451  0.020  1.451
 AF7  C23  C27   single  1.516  0.020  1.516
 AF7  C14  C31   single  1.529  0.020  1.529
 AF7  C14  C12   single  1.568  0.020  1.568
 AF7  C08  C09   single  1.569  0.020  1.569
 AF7  C08  C25   single  1.536  0.020  1.536
 AF7  C08  C18   single  1.546  0.020  1.546
 AF7  C30  C29   single  1.542  0.020  1.542
 AF7  C09  C20   single  1.517  0.020  1.517
 AF7  C13  C12   single  1.512  0.020  1.512
 AF7  C13  C26   double  1.339  0.020  1.339
 AF7  C12  C22   single  1.551  0.020  1.551
 AF7  C18  C27   single  1.522  0.020  1.522
 AF7  C29  C22   single  1.538  0.020  1.538
 AF7  C29  C35   single  1.525  0.020  1.525
 AF7  C20  C26   single  1.463  0.020  1.463
 AF7  C20  O02   double  1.220  0.020  1.220
 AF7  C22  C34   single  1.523  0.020  1.523
 AF7  C10  H101  single  0.970  0.020  1.090
 AF7  C15  H152  single  0.970  0.020  1.090
 AF7  C15  H151  single  0.970  0.020  1.090
 AF7  C21  H211  single  0.970  0.020  1.090
 AF7  C21  H213  single  0.970  0.020  1.090
 AF7  C21  H212  single  0.970  0.020  1.090
 AF7  C22  H221  single  0.970  0.020  1.090
 AF7  C24  H241  single  0.970  0.020  1.090
 AF7  C24  H243  single  0.970  0.020  1.090
 AF7  C24  H242  single  0.970  0.020  1.090
 AF7  C28  H281  single  0.970  0.020  1.090
 AF7  C28  H282  single  0.970  0.020  1.090
 AF7  C09  H091  single  0.970  0.020  1.090
 AF7  C11  H111  single  0.970  0.020  1.090
 AF7  C11  H112  single  0.970  0.020  1.090
 AF7  C16  H161  single  0.970  0.020  1.090
 AF7  C16  H162  single  0.970  0.020  1.090
 AF7  C18  H181  single  0.970  0.020  1.090
 AF7  C18  H182  single  0.970  0.020  1.090
 AF7  C19  H191  single  0.970  0.020  1.090
 AF7  C19  H192  single  0.970  0.020  1.090
 AF7  C23  H231  single  0.970  0.020  1.090
 AF7  C30  H302  single  0.970  0.020  1.090
 AF7  C30  H301  single  0.970  0.020  1.090
 AF7  C31  H313  single  0.970  0.020  1.090
 AF7  C31  H311  single  0.970  0.020  1.090
 AF7  C31  H312  single  0.970  0.020  1.090
 AF7  C32  H321  single  0.970  0.020  1.090
 AF7  C32  H322  single  0.970  0.020  1.090
 AF7  C32  H323  single  0.970  0.020  1.090
 AF7  C34  H341  single  0.970  0.020  1.090
 AF7  C34  H343  single  0.970  0.020  1.090
 AF7  C34  H342  single  0.970  0.020  1.090
 AF7  C35  H353  single  0.970  0.020  1.090
 AF7  C35  H351  single  0.970  0.020  1.090
 AF7  C35  H352  single  0.970  0.020  1.090
 AF7  C37  H373  single  0.970  0.020  1.090
 AF7  C37  H371  single  0.970  0.020  1.090
 AF7  C37  H372  single  0.970  0.020  1.090
 AF7  C12  H121  single  0.970  0.020  1.090
 AF7  C25  H251  single  0.970  0.020  1.090
 AF7  C25  H252  single  0.970  0.020  1.090
 AF7  C25  H253  single  0.970  0.020  1.090
 AF7  C26  H261  single  0.930  0.020  1.080
 AF7  C27  H271  single  0.970  0.020  1.090
 AF7  C27  H272  single  0.970  0.020  1.090
 AF7  C29  H291  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
 AF7  H101  C10  C08   104.43  3.000
 AF7  H101  C10  C17   103.51  3.000
 AF7  C08   C10  C17   115.89  3.000
 AF7  H101  C10  C15   104.53  3.000
 AF7  C08   C10  C15   110.90  3.000
 AF7  C17   C10  C15   115.87  3.000
 AF7  C26   C13  C12   118.10  3.000
 AF7  C26   C13  C07   121.17  3.000
 AF7  C12   C13  C07   120.70  3.000
 AF7  H151  C15  H152  105.65  3.000
 AF7  H151  C15  C11   111.61  3.000
 AF7  H152  C15  C11   107.83  3.000
 AF7  H151  C15  C10   111.88  3.000
 AF7  H152  C15  C10   110.30  3.000
 AF7  C11   C15  C10   109.44  3.000
 AF7  C33   C17  C32   105.15  3.000
 AF7  C33   C17  C23   109.80  3.000
 AF7  C32   C17  C23   108.14  3.000
 AF7  C23   C17  C10   108.69  3.000
 AF7  C33   C17  C10   115.48  3.000
 AF7  C32   C17  C10   109.32  3.000
 AF7  O02   C20  C26   118.50  3.000
 AF7  O02   C20  C09   124.90  3.000
 AF7  C26   C20  C09   116.56  3.000
 AF7  H212  C21  H213  106.36  3.000
 AF7  H212  C21  H211  107.49  3.000
 AF7  H213  C21  H211  107.16  3.000
 AF7  H212  C21  C06   110.76  3.000
 AF7  H213  C21  C06   111.58  3.000
 AF7  H211  C21  C06   113.15  3.000
 AF7  H221  C22  C29   107.74  3.000
 AF7  H221  C22  C12   110.48  3.000
 AF7  C29   C22  C12   107.19  3.000
 AF7  H221  C22  C34   108.32  3.000
 AF7  C29   C22  C34   112.10  3.000
 AF7  C12   C22  C34   110.98  3.000
 AF7  H242  C24  H243  106.21  3.000
 AF7  H242  C24  H241  108.07  3.000
 AF7  H243  C24  H241  107.01  3.000
 AF7  H242  C24  C07   111.11  3.000
 AF7  H243  C24  C07   110.63  3.000
 AF7  H241  C24  C07   113.46  3.000
 AF7  H282  C28  H281  105.51  3.000
 AF7  H282  C28  C30   108.99  3.000
 AF7  H281  C28  C30   109.84  3.000
 AF7  H282  C28  C14   109.38  3.000
 AF7  H281  C28  C14   108.75  3.000
 AF7  C30   C28  C14   114.03  3.000
 AF7  C11   C06  C09   108.80  3.000
 AF7  C09   C06  C07   109.28  3.000
 AF7  C11   C06  C07   109.84  3.000
 AF7  C09   C06  C21   110.70  3.000
 AF7  C07   C06  C21   110.33  3.000
 AF7  C11   C06  C21   107.86  3.000
 AF7  C16   C07  C06   112.05  3.000
 AF7  C06   C07  C24   111.30  3.000
 AF7  C16   C07  C24   107.24  3.000
 AF7  C24   C07  C13   107.94  3.000
 AF7  C06   C07  C13   110.43  3.000
 AF7  C16   C07  C13   107.70  3.000
 AF7  C25   C08  C18   109.02  3.000
 AF7  C18   C08  C09   107.15  3.000
 AF7  C25   C08  C09   113.67  3.000
 AF7  C18   C08  C10   107.33  3.000
 AF7  C25   C08  C10   112.27  3.000
 AF7  C09   C08  C10   107.09  3.000
 AF7  H091  C09  C08   103.25  3.000
 AF7  H091  C09  C06   105.17  3.000
 AF7  C08   C09  C06   118.49  3.000
 AF7  H091  C09  C20   102.89  3.000
 AF7  C08   C09  C20   115.97  3.000
 AF7  C06   C09  C20   109.03  3.000
 AF7  H112  C11  H111  106.33  3.000
 AF7  H112  C11  C06   110.11  3.000
 AF7  H111  C11  C06   109.50  3.000
 AF7  H112  C11  C15   106.82  3.000
 AF7  H111  C11  C15   109.91  3.000
 AF7  C06   C11  C15   113.87  3.000
 AF7  C12   C14  C31   108.89  3.000
 AF7  C12   C14  C19   110.37  3.000
 AF7  C31   C14  C19   108.33  3.000
 AF7  C12   C14  C28   110.68  3.000
 AF7  C31   C14  C28   109.57  3.000
 AF7  C19   C14  C28   108.96  3.000
 AF7  H162  C16  H161  104.81  3.000
 AF7  H162  C16  C19   110.10  3.000
 AF7  H161  C16  C19   108.94  3.000
 AF7  H162  C16  C07   110.20  3.000
 AF7  H161  C16  C07   109.00  3.000
 AF7  C19   C16  C07   113.42  3.000
 AF7  H182  C18  H181  106.16  3.000
 AF7  H182  C18  C27   109.11  3.000
 AF7  H181  C18  C27   108.45  3.000
 AF7  H182  C18  C08   108.58  3.000
 AF7  H181  C18  C08   110.24  3.000
 AF7  C27   C18  C08   114.00  3.000
 AF7  H192  C19  H191  105.86  3.000
 AF7  H192  C19  C16   109.74  3.000
 AF7  H191  C19  C16   110.07  3.000
 AF7  H192  C19  C14   108.77  3.000
 AF7  H191  C19  C14   109.11  3.000
 AF7  C16   C19  C14   113.04  3.000
 AF7  H231  C23  O01   108.27  3.000
 AF7  H231  C23  C27   110.39  3.000
 AF7  O01   C23  C27   108.33  3.000
 AF7  H231  C23  C17   109.08  3.000
 AF7  C27   C23  C17   113.16  3.000
 AF7  O01   C23  C17   107.45  3.000
 AF7  H301  C30  H302  105.49  3.000
 AF7  H301  C30  C29   109.52  3.000
 AF7  H302  C30  C29   109.42  3.000
 AF7  H301  C30  C28   108.20  3.000
 AF7  H302  C30  C28   110.52  3.000
 AF7  C29   C30  C28   113.38  3.000
 AF7  H312  C31  H311  107.72  3.000
 AF7  H312  C31  H313  107.79  3.000
 AF7  H311  C31  H313  107.44  3.000
 AF7  H312  C31  C14   110.99  3.000
 AF7  H311  C31  C14   110.71  3.000
 AF7  H313  C31  C14   112.00  3.000
 AF7  H323  C32  H322  107.10  3.000
 AF7  H323  C32  H321  107.69  3.000
 AF7  H322  C32  H321  107.72  3.000
 AF7  H323  C32  C17   110.58  3.000
 AF7  H322  C32  C17   111.26  3.000
 AF7  H321  C32  C17   112.27  3.000
 AF7  O04   C33  O03   125.66  3.000
 AF7  O04   C33  C17   117.91  3.000
 AF7  O03   C33  C17   116.32  3.000
 AF7  H342  C34  H343  107.31  3.000
 AF7  H342  C34  H341  107.84  3.000
 AF7  H343  C34  H341  107.08  3.000
 AF7  H342  C34  C22   110.97  3.000
 AF7  H343  C34  C22   111.88  3.000
 AF7  H341  C34  C22   111.54  3.000
 AF7  H352  C35  H351  107.39  3.000
 AF7  H352  C35  H353  108.00  3.000
 AF7  H351  C35  H353  107.25  3.000
 AF7  H352  C35  C29   110.96  3.000
 AF7  H351  C35  C29   110.25  3.000
 AF7  H353  C35  C29   112.77  3.000
 AF7  H372  C37  H371  107.14  3.000
 AF7  H372  C37  H373  108.77  3.000
 AF7  H371  C37  H373  109.21  3.000
 AF7  H372  C37  C36   110.13  3.000
 AF7  H371  C37  C36   110.86  3.000
 AF7  H373  C37  C36   110.64  3.000
 AF7  H121  C12  C14   106.90  3.000
 AF7  H121  C12  C22   103.26  3.000
 AF7  C14   C12  C22   113.16  3.000
 AF7  H121  C12  C13   104.99  3.000
 AF7  C22   C12  C13   115.24  3.000
 AF7  C14   C12  C13   112.15  3.000
 AF7  H253  C25  H252  106.03  3.000
 AF7  H253  C25  H251  107.76  3.000
 AF7  H252  C25  H251  106.78  3.000
 AF7  H253  C25  C08   113.23  3.000
 AF7  H252  C25  C08   111.03  3.000
 AF7  H251  C25  C08   111.65  3.000
 AF7  H261  C26  C20   115.12  3.000
 AF7  H261  C26  C13   119.96  3.000
 AF7  C20   C26  C13   124.91  3.000
 AF7  H272  C27  H271  105.75  3.000
 AF7  H272  C27  C23   107.69  3.000
 AF7  H271  C27  C23   109.87  3.000
 AF7  H272  C27  C18   110.84  3.000
 AF7  H271  C27  C18   109.42  3.000
 AF7  C23   C27  C18   113.01  3.000
 AF7  H291  C29  C35   107.58  3.000
 AF7  H291  C29  C30   108.41  3.000
 AF7  C35   C29  C30   109.90  3.000
 AF7  H291  C29  C22   106.14  3.000
 AF7  C35   C29  C22   113.73  3.000
 AF7  C30   C29  C22   110.83  3.000
 AF7  C36   O01  C23   119.91  3.000
 AF7  O05   C36  O01   124.49  3.000
 AF7  O05   C36  C37   124.37  3.000
 AF7  O01   C36  C37   111.13  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
 AF7  Var_01  C07   C13  C26  C20    -0.23   0.0  0
 AF7  Var_02  C06   C11  C15  C10    60.87  30.0  1
 AF7  Var_03  C09   C20  C26  C13    -7.49  30.0  1
 AF7  Var_04  C14   C19  C16  C07   -64.90  30.0  1
 AF7  Var_05  C23   C27  C18  C08   -53.90  30.0  1
 AF7  Var_06  C29   C30  C28  C14   -43.59  30.0  1
 AF7  Var_07  H261  C26  C13  C07   178.41   0.0  0
 AF7  Var_08  C37   C36  O01  C23  -178.89  30.0  1
 AF7  Var_09  H373  C37  C36  O01  -174.96  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
 AF7  chir_01  C10  C15  C17  C08  negativ
 AF7  chir_02  C17  C33  C10  C23  positiv
 AF7  chir_03  C22  C12  C29  C34  positiv
 AF7  chir_04  C06  C11  C07  C09  negativ
 AF7  chir_05  C07  C13  C06  C16  positiv
 AF7  chir_06  C08  C09  C10  C18  positiv
 AF7  chir_07  C09  C06  C08  C20  negativ
 AF7  chir_08  C14  C12  C28  C19  positiv
 AF7  chir_09  C23  C17  O01  C27  positiv
 AF7  chir_10  C12  C14  C13  C22  positiv
 AF7  chir_11  C29  C35  C22  C30  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
 AF7  plan-1  C20   0.020
 AF7  plan-1  C09   0.020
 AF7  plan-1  C26   0.020
 AF7  plan-1  O02   0.020
 AF7  plan-2  C17   0.020
 AF7  plan-2  C33   0.020
 AF7  plan-2  O03   0.020
 AF7  plan-2  O04   0.020
 AF7  plan-3  C37   0.020
 AF7  plan-3  O01   0.020
 AF7  plan-3  O05   0.020
 AF7  plan-3  C36   0.020
 AF7  plan-4  C13   0.020
 AF7  plan-4  C20   0.020
 AF7  plan-4  C07   0.020
 AF7  plan-4  C12   0.020
 AF7  plan-4  C26   0.020
 AF7  plan-4  H261  0.020

