# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 20:16:55 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: (11alpha,14beta,16alpha,17alpha)-17-(cyclopropylcarbonyl)-16-ethenyl-11-[4-(pyridin-3-yl)phenyl]estra-4,9-dien-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12C[C@H](c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)C=C6CC[C@H]5[C@@H]1C[C@@H](C=C)[C@@H]2C(=O)C7CC7
#
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
 A2K  A2K  (11alpha,14beta,16alpha,17alpha)-17-(cyclopropylcarbonyl)-16-ethenyl-11-[4-(pyridin-3-yl)phenyl]estra-4,9-dien-3-one  ligand  75  38  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_A2K
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
 A2K  O33   O  O     0  -0.440  -5.3484   4.6468  -1.2880
 A2K  C1    C  C     0   0.396  -4.5419   3.7661  -1.0380
 A2K  C4    C  C1    0  -0.463  -4.4209   3.1897   0.2947
 A2K  C20   C  C     0   0.185  -3.5329   2.2195   0.6016
 A2K  C6    C  CH2   0  -0.519  -3.5127   1.6017   1.9608
 A2K  C19   C  C     0   0.029  -2.5254   1.7588  -0.3558
 A2K  C5    C  CH2   0  -0.530  -2.3293   2.6799  -1.5310
 A2K  C3    C  CH2   0  -0.567  -3.6588   3.1631  -2.0976
 A2K  C8    C  C     0   0.101  -1.7801   0.6594  -0.1086
 A2K  C11   C  CH1   0  -0.392  -0.6326   0.2728  -1.0220
 A2K  C10   C  CH2   0  -0.420  -0.4997  -1.2531  -1.2228
 A2K  C12   C  CT    0  -0.051  -0.5797  -2.0451   0.0709
 A2K  C16   C  CH3   0  -0.694   0.6513  -1.8176   0.9568
 A2K  C13   C  CH1   0  -0.186  -1.8983  -1.6718   0.7543
 A2K  C14   C  CH2   0  -0.440  -2.0517  -2.7108   1.8594
 A2K  C9    C  CH1   0  -0.314  -1.9967  -0.1993   1.1246
 A2K  C7    C  CH2   0  -0.437  -3.3128   0.1028   1.8270
 A2K  C15   C  CH1   0  -0.371  -0.8254  -3.5698  -0.0952
 A2K  C22   C  C     0   0.465   0.3960  -4.3429  -0.5257
 A2K  O24   O  O     0  -0.417   1.0548  -5.0123   0.2439
 A2K  C23   C  CH1   0  -0.406   0.7725  -4.2060  -1.9531
 A2K  C31   C  CH2   0  -0.460   1.6056  -5.2828  -2.6005
 A2K  C30   C  CH2   0  -0.461   2.2341  -3.9814  -2.2798
 A2K  C2    C  CH1   0  -0.299  -1.4341  -4.0046   1.2590
 A2K  C39   C  C1    0  -0.126  -2.4349  -5.0990   1.0702
 A2K  C40   C  C2    0  -0.546  -2.3059  -6.3388   1.5276
 A2K  C21   C  CR6   0   0.150   0.6729   0.9483  -0.6198
 A2K  C29   C  CR16  0  -0.285   0.7924   1.7864   0.4842
 A2K  C28   C  CR16  0  -0.297   1.9963   2.4020   0.7962
 A2K  C27   C  CR6   0   0.072   3.1266   2.2142   0.0048
 A2K  C26   C  CR16  0  -0.298   3.0055   1.3892  -1.1146
 A2K  C25   C  CR16  0  -0.286   1.8040   0.7740  -1.4179
 A2K  C32   C  CR6   0  -0.002   4.4056   2.8681   0.3296
 A2K  C38   C  CR16  0  -0.105   4.4428   4.1571   0.8651
 A2K  N37   N  N     0  -0.398   5.5574   4.7986   1.1838
 A2K  C36   C  CR16  0  -0.073   6.7147   4.1811   0.9761
 A2K  C35   C  CR16  0  -0.315   6.8019   2.9054   0.4395
 A2K  C34   C  CR16  0  -0.199   5.6314   2.2411   0.1142
 A2K  H4    H  H     0   0.253  -5.1150   3.5409   1.0509
 A2K  H31C  H  HCH2  0   0.271  -4.2035   2.3156  -2.5296
 A2K  H32C  H  HCH2  0   0.268  -3.5037   3.8834  -2.9017
 A2K  H61C  H  HCH2  0   0.255  -2.6791   2.0281   2.5313
 A2K  H62C  H  HCH2  0   0.258  -4.4267   1.8410   2.5052
 A2K  H71C  H  HCH2  0   0.253  -3.3205  -0.3656   2.8121
 A2K  H72C  H  HCH2  0   0.231  -4.1432  -0.3301   1.2600
 A2K  H51C  H  HCH2  0   0.256  -1.7462   3.5451  -1.1958
 A2K  H52C  H  HCH2  0   0.262  -1.7547   2.2177  -2.3299
 A2K  H11   H  HCH1  0   0.279  -0.8499   0.6559  -2.0213
 A2K  H9    H  HCH1  0   0.247  -1.1878   0.0304   1.8338
 A2K  H101  H  HCH2  0   0.241  -1.3202  -1.5699  -1.8750
 A2K  H102  H  HCH2  0   0.249   0.4207  -1.4679  -1.7685
 A2K  H161  H  HCH3  0   0.251   0.6645  -0.8324   1.4184
 A2K  H162  H  HCH3  0   0.248   0.7217  -2.5448   1.7651
 A2K  H163  H  HCH3  0   0.236   1.5673  -1.8957   0.3682
 A2K  H13   H  HCH1  0   0.235  -2.6890  -1.8625   0.0141
 A2K  H15   H  HCH1  0   0.267  -1.5776  -3.6882  -0.8871
 A2K  H141  H  HCH2  0   0.238  -1.5101  -2.4109   2.7600
 A2K  H142  H  HCH2  0   0.244  -3.0931  -2.8549   2.1519
 A2K  H2    H  HCH1  0   0.250  -0.6398  -4.3720   1.9113
 A2K  H23   H  HCH1  0   0.278   0.0561  -3.6977  -2.5859
 A2K  H311  H  HCH2  0   0.258   1.8621  -6.1401  -1.9917
 A2K  H312  H  HCH2  0   0.265   1.3805  -5.5085  -3.6341
 A2K  H301  H  HCH2  0   0.265   2.4473  -3.2909  -3.0851
 A2K  H302  H  HCH2  0   0.259   2.9216  -3.9355  -1.4451
 A2K  H39   H  H     0   0.240  -3.3227  -4.8313   0.5002
 A2K  H401  H  H     0   0.233  -3.0617  -7.0926   1.3493
 A2K  H402  H  H     0   0.231  -1.4352  -6.6452   2.0956
 A2K  H29   H  HCR6  0   0.248  -0.0565   1.9694   1.1306
 A2K  H25   H  HCR6  0   0.251   1.7514   0.1559  -2.3063
 A2K  H28   H  HCR6  0   0.254   2.0485   3.0230   1.6821
 A2K  H26   H  HCR6  0   0.254   3.8523   1.2419  -1.7743
 A2K  H38   H  HCR6  0   0.260   3.5166   4.6997   1.0261
 A2K  H34   H  HCR6  0   0.270   5.6713   1.2366  -0.2887
 A2K  H36   H  HCR6  0   0.266   7.6129   4.7255   1.2452
 A2K  H35   H  HCR6  0   0.273   7.7666   2.4413   0.2881

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
 A2K  O33  C1    double    1.220  0.020  1.220
 A2K  C1   C4    single    1.457  0.020  1.457
 A2K  C1   C3    single    1.505  0.020  1.505
 A2K  C4   C20   double    1.351  0.020  1.351
 A2K  C20  C6    single    1.493  0.020  1.493
 A2K  C20  C19   single    1.464  0.020  1.464
 A2K  C6   C7    single    1.518  0.020  1.518
 A2K  C19  C5    single    1.506  0.020  1.506
 A2K  C19  C8    double    1.351  0.020  1.351
 A2K  C5   C3    single    1.524  0.020  1.524
 A2K  C8   C11   single    1.517  0.020  1.517
 A2K  C8   C9    single    1.518  0.020  1.518
 A2K  C11  C10   single    1.545  0.020  1.545
 A2K  C11  C21   single    1.524  0.020  1.524
 A2K  C10  C12   single    1.519  0.020  1.519
 A2K  C12  C16   single    1.534  0.020  1.534
 A2K  C12  C13   single    1.531  0.020  1.531
 A2K  C12  C15   single    1.553  0.020  1.553
 A2K  C13  C14   single    1.525  0.020  1.525
 A2K  C13  C9    single    1.522  0.020  1.522
 A2K  C14  C2    single    1.554  0.020  1.554
 A2K  C9   C7    single    1.522  0.020  1.522
 A2K  C15  C22   single    1.508  0.020  1.508
 A2K  C15  C2    single    1.547  0.020  1.547
 A2K  C22  O24   double    1.214  0.020  1.214
 A2K  C22  C23   single    1.483  0.020  1.483
 A2K  C23  C31   single    1.508  0.020  1.508
 A2K  C23  C30   single    1.514  0.020  1.514
 A2K  C31  C30   single    1.480  0.020  1.480
 A2K  C2   C39   single    1.495  0.020  1.495
 A2K  C39  C40   double    1.328  0.020  1.328
 A2K  C21  C29   aromatic  1.391  0.020  1.391
 A2K  C21  C25   aromatic  1.395  0.020  1.395
 A2K  C29  C28   aromatic  1.388  0.020  1.388
 A2K  C28  C27   aromatic  1.393  0.020  1.393
 A2K  C27  C26   aromatic  1.396  0.020  1.396
 A2K  C27  C32   single    1.473  0.020  1.473
 A2K  C26  C25   aromatic  1.383  0.020  1.383
 A2K  C32  C38   aromatic  1.396  0.020  1.396
 A2K  C32  C34   aromatic  1.394  0.020  1.394
 A2K  C38  N37   aromatic  1.325  0.020  1.325
 A2K  N37  C36   aromatic  1.328  0.020  1.328
 A2K  C36  C35   aromatic  1.387  0.020  1.387
 A2K  C35  C34   aromatic  1.385  0.020  1.385
 A2K  C4   H4    single    0.930  0.020  1.080
 A2K  C3   H31C  single    0.970  0.020  1.090
 A2K  C3   H32C  single    0.970  0.020  1.090
 A2K  C6   H61C  single    0.970  0.020  1.090
 A2K  C6   H62C  single    0.970  0.020  1.090
 A2K  C7   H71C  single    0.970  0.020  1.090
 A2K  C7   H72C  single    0.970  0.020  1.090
 A2K  C5   H51C  single    0.970  0.020  1.090
 A2K  C5   H52C  single    0.970  0.020  1.090
 A2K  C11  H11   single    0.970  0.020  1.090
 A2K  C9   H9    single    0.970  0.020  1.090
 A2K  C10  H101  single    0.970  0.020  1.090
 A2K  C10  H102  single    0.970  0.020  1.090
 A2K  C16  H161  single    0.970  0.020  1.090
 A2K  C16  H162  single    0.970  0.020  1.090
 A2K  C16  H163  single    0.970  0.020  1.090
 A2K  C13  H13   single    0.970  0.020  1.090
 A2K  C15  H15   single    0.970  0.020  1.090
 A2K  C14  H141  single    0.970  0.020  1.090
 A2K  C14  H142  single    0.970  0.020  1.090
 A2K  C2   H2    single    0.970  0.020  1.090
 A2K  C23  H23   single    0.970  0.020  1.090
 A2K  C31  H311  single    0.970  0.020  1.090
 A2K  C31  H312  single    0.970  0.020  1.090
 A2K  C30  H301  single    0.970  0.020  1.090
 A2K  C30  H302  single    0.970  0.020  1.090
 A2K  C39  H39   single    0.930  0.020  1.080
 A2K  C40  H401  single    0.930  0.020  1.080
 A2K  C40  H402  single    0.930  0.020  1.080
 A2K  C29  H29   single    0.930  0.020  1.080
 A2K  C25  H25   single    0.930  0.020  1.080
 A2K  C28  H28   single    0.930  0.020  1.080
 A2K  C26  H26   single    0.930  0.020  1.080
 A2K  C38  H38   single    0.930  0.020  1.080
 A2K  C34  H34   single    0.930  0.020  1.080
 A2K  C36  H36   single    0.930  0.020  1.080
 A2K  C35  H35   single    0.930  0.020  1.080

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
 A2K  C3    C1   C4    115.89  3.000
 A2K  C3    C1   O33   122.18  3.000
 A2K  C4    C1   O33   121.87  3.000
 A2K  H4    C4   C20   119.66  3.000
 A2K  H4    C4   C1    117.15  3.000
 A2K  C20   C4   C1    123.14  3.000
 A2K  C19   C20  C6    117.11  3.000
 A2K  C19   C20  C4    121.99  3.000
 A2K  C6    C20  C4    120.86  3.000
 A2K  H62C  C6   H61C  106.99  3.000
 A2K  H62C  C6   C7    111.78  3.000
 A2K  H61C  C6   C7    109.25  3.000
 A2K  H62C  C6   C20   110.63  3.000
 A2K  H61C  C6   C20   108.84  3.000
 A2K  C7    C6   C20   109.27  3.000
 A2K  C8    C19  C5    124.66  3.000
 A2K  C8    C19  C20   121.06  3.000
 A2K  C5    C19  C20   114.04  3.000
 A2K  H52C  C5   H51C  106.21  3.000
 A2K  H52C  C5   C3    108.82  3.000
 A2K  H51C  C5   C3    109.13  3.000
 A2K  H52C  C5   C19   112.47  3.000
 A2K  H51C  C5   C19   108.27  3.000
 A2K  C3    C5   C19   111.75  3.000
 A2K  H32C  C3   H31C  106.91  3.000
 A2K  H32C  C3   C5    111.07  3.000
 A2K  H31C  C3   C5    109.57  3.000
 A2K  H32C  C3   C1    109.74  3.000
 A2K  H31C  C3   C1    107.19  3.000
 A2K  C5    C3   C1    112.15  3.000
 A2K  C9    C8   C11   116.93  3.000
 A2K  C9    C8   C19   122.02  3.000
 A2K  C11   C8   C19   120.97  3.000
 A2K  H11   C11  C21   104.86  3.000
 A2K  H11   C11  C10   104.16  3.000
 A2K  C21   C11  C10   113.48  3.000
 A2K  H11   C11  C8    108.13  3.000
 A2K  C21   C11  C8    112.10  3.000
 A2K  C10   C11  C8    113.28  3.000
 A2K  H102  C10  H101  106.09  3.000
 A2K  H102  C10  C12   111.57  3.000
 A2K  H101  C10  C12   108.47  3.000
 A2K  H102  C10  C11   109.40  3.000
 A2K  H101  C10  C11   107.38  3.000
 A2K  C12   C10  C11   113.56  3.000
 A2K  C15   C12  C13    98.67  3.000
 A2K  C15   C12  C16   109.53  3.000
 A2K  C13   C12  C16   113.40  3.000
 A2K  C15   C12  C10   115.41  3.000
 A2K  C13   C12  C10   107.36  3.000
 A2K  C16   C12  C10   111.86  3.000
 A2K  H163  C16  H162  107.34  3.000
 A2K  H163  C16  H161  106.45  3.000
 A2K  H162  C16  H161  106.79  3.000
 A2K  H163  C16  C12   110.58  3.000
 A2K  H162  C16  C12   112.42  3.000
 A2K  H161  C16  C12   112.90  3.000
 A2K  H13   C13  C9    106.56  3.000
 A2K  H13   C13  C14   107.30  3.000
 A2K  C9    C13  C14   118.47  3.000
 A2K  H13   C13  C12   106.05  3.000
 A2K  C9    C13  C12   113.59  3.000
 A2K  C14   C13  C12   104.13  3.000
 A2K  H142  C14  H141  106.75  3.000
 A2K  H142  C14  C2    111.89  3.000
 A2K  H141  C14  C2    110.47  3.000
 A2K  H142  C14  C13   112.36  3.000
 A2K  H141  C14  C13   111.13  3.000
 A2K  C2    C14  C13   104.32  3.000
 A2K  H9    C9   C7    107.27  3.000
 A2K  H9    C9   C13   108.14  3.000
 A2K  C7    C9   C13   111.12  3.000
 A2K  H9    C9   C8    107.50  3.000
 A2K  C7    C9   C8    112.70  3.000
 A2K  C13   C9   C8    109.91  3.000
 A2K  H72C  C7   H71C  107.01  3.000
 A2K  H72C  C7   C9    109.78  3.000
 A2K  H71C  C7   C9    109.73  3.000
 A2K  H72C  C7   C6    109.65  3.000
 A2K  H71C  C7   C6    110.09  3.000
 A2K  C9    C7   C6    110.52  3.000
 A2K  H15   C15  C2    109.35  3.000
 A2K  H15   C15  C22   107.07  3.000
 A2K  C2    C15  C22   115.11  3.000
 A2K  H15   C15  C12   106.93  3.000
 A2K  C2    C15  C12   104.15  3.000
 A2K  C22   C15  C12   113.92  3.000
 A2K  C23   C22  O24   121.56  3.000
 A2K  C23   C22  C15   115.67  3.000
 A2K  O24   C22  C15   122.75  3.000
 A2K  H23   C23  C30   116.29  3.000
 A2K  H23   C23  C31   116.75  3.000
 A2K  C30   C23  C31    58.67  3.000
 A2K  H23   C23  C22   115.98  3.000
 A2K  C30   C23  C22   117.81  3.000
 A2K  C31   C23  C22   119.20  3.000
 A2K  H312  C31  H311  114.93  3.000
 A2K  H312  C31  C30   118.60  3.000
 A2K  H311  C31  C30   118.28  3.000
 A2K  H312  C31  C23   116.39  3.000
 A2K  H311  C31  C23   117.08  3.000
 A2K  C30   C31  C23    60.90  3.000
 A2K  H302  C30  H301  114.94  3.000
 A2K  H302  C30  C31   118.30  3.000
 A2K  H301  C30  C31   118.91  3.000
 A2K  H302  C30  C23   116.94  3.000
 A2K  H301  C30  C23   116.44  3.000
 A2K  C31   C30  C23    60.44  3.000
 A2K  H2    C2   C39   108.44  3.000
 A2K  H2    C2   C15   109.35  3.000
 A2K  C39   C2   C15   111.01  3.000
 A2K  H2    C2   C14   109.79  3.000
 A2K  C39   C2   C14   113.09  3.000
 A2K  C15   C2   C14   105.10  3.000
 A2K  H39   C39  C40   119.29  3.000
 A2K  H39   C39  C2    115.60  3.000
 A2K  C40   C39  C2    125.10  3.000
 A2K  H402  C40  H401  116.78  3.000
 A2K  H402  C40  C39   121.50  3.000
 A2K  H401  C40  C39   121.72  3.000
 A2K  C25   C21  C29   117.36  3.000
 A2K  C25   C21  C11   119.22  3.000
 A2K  C29   C21  C11   123.37  3.000
 A2K  H29   C29  C28   118.11  3.000
 A2K  H29   C29  C21   120.54  3.000
 A2K  C28   C29  C21   121.35  3.000
 A2K  H28   C28  C27   120.19  3.000
 A2K  H28   C28  C29   118.69  3.000
 A2K  C27   C28  C29   121.11  3.000
 A2K  C32   C27  C26   120.97  3.000
 A2K  C32   C27  C28   121.32  3.000
 A2K  C26   C27  C28   117.71  3.000
 A2K  H26   C26  C25   119.00  3.000
 A2K  H26   C26  C27   120.05  3.000
 A2K  C25   C26  C27   120.93  3.000
 A2K  H25   C25  C26   118.40  3.000
 A2K  H25   C25  C21   120.06  3.000
 A2K  C26   C25  C21   121.54  3.000
 A2K  C34   C32  C38   116.82  3.000
 A2K  C34   C32  C27   122.01  3.000
 A2K  C38   C32  C27   121.17  3.000
 A2K  H38   C38  N37   116.11  3.000
 A2K  H38   C38  C32   119.72  3.000
 A2K  N37   C38  C32   124.17  3.000
 A2K  C36   N37  C38   118.05  3.000
 A2K  H36   C36  C35   120.39  3.000
 A2K  H36   C36  N37   116.72  3.000
 A2K  C35   C36  N37   122.89  3.000
 A2K  H35   C35  C34   121.03  3.000
 A2K  H35   C35  C36   120.34  3.000
 A2K  C34   C35  C36   118.63  3.000
 A2K  H34   C34  C35   120.08  3.000
 A2K  H34   C34  C32   120.48  3.000
 A2K  C35   C34  C32   119.43  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
 A2K  CONST_01  C27   C28  C29  C21     0.00   0.0  0
 A2K  CONST_02  C27   C26  C25  C21     0.00   0.0  0
 A2K  CONST_03  C26   C25  C21  C29     0.00   0.0  0
 A2K  CONST_04  C26   C27  C28  C29     0.00   0.0  0
 A2K  CONST_05  C32   C27  C28  C29   180.00   0.0  0
 A2K  CONST_06  C25   C21  C29  C28     0.00   0.0  0
 A2K  CONST_07  C25   C26  C27  C28     0.00   0.0  0
 A2K  CONST_10  N37   C38  C32  C27   180.00   0.0  0
 A2K  CONST_11  C35   C34  C32  C27   180.00   0.0  0
 A2K  CONST_14  C32   C27  C26  C25   180.00   0.0  0
 A2K  CONST_15  C36   N37  C38  C32     0.00   0.0  0
 A2K  CONST_16  C36   C35  C34  C32     0.00   0.0  0
 A2K  CONST_17  C35   C34  C32  C38     0.00   0.0  0
 A2K  CONST_18  C35   C36  N37  C38     0.00   0.0  0
 A2K  CONST_19  C34   C32  C38  N37     0.00   0.0  0
 A2K  CONST_20  C34   C35  C36  N37     0.00   0.0  0
 A2K  CONST_21  C28   C29  C21  C11   180.00   0.0  0
 A2K  CONST_22  C26   C25  C21  C11   180.00   0.0  0
 A2K  CONST_23  H29   C29  C21  C11     0.00   0.0  0
 A2K  CONST_24  H25   C25  C21  C11     0.00   0.0  0
 A2K  CONST_25  H28   C28  C29  C21   180.00   0.0  0
 A2K  CONST_26  H26   C26  C25  C21   180.00   0.0  0
 A2K  CONST_27  H38   C38  C32  C27     0.00   0.0  0
 A2K  CONST_28  H34   C34  C32  C27     0.00   0.0  0
 A2K  CONST_29  H35   C35  C34  C32   180.00   0.0  0
 A2K  CONST_30  H36   C36  N37  C38   180.00   0.0  0
 A2K  Var_01    C6    C20  C4   C1   -175.94  30.0  1
 A2K  Var_02    C19   C5   C3   C1     52.78  30.0  1
 A2K  Var_03    C5    C3   C1   C4    -32.51  30.0  1
 A2K  Var_04    C7    C6   C20  C4    138.46  30.0  1
 A2K  Var_05    C5    C19  C20  C4     15.33  30.0  1
 A2K  Var_06    C3    C1   C4   C20     3.17  30.0  1
 A2K  Var_07    C9    C7   C6   C20    60.01  30.0  1
 A2K  Var_08    C3    C5   C19  C20   -44.22  30.0  1
 A2K  Var_09    C11   C8   C19  C20  -173.01  30.0  1
 A2K  Var_10    C31   C23  C22  C15  -157.12  30.0  3
 A2K  Var_11    C30   C31  C23  C22  -106.58  30.0  1
 A2K  Var_12    H301  C30  C31  C23  -105.76  30.0  1
 A2K  Var_13    H401  C40  C39  C2   -179.32   0.0  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
 A2K  chir_01  C11  C8   C10  C21  positiv
 A2K  chir_02  C12  C10  C13  C15  negativ
 A2K  chir_03  C13  C9   C14  C12  positiv
 A2K  chir_04  C9   C8   C13  C7   positiv
 A2K  chir_05  C15  C12  C22  C2   negativ
 A2K  chir_07  C2   C14  C15  C39  positiv
 A2K  chir_08  C23  C22  C31  C30  both

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
 A2K  plan-1  C11   0.020
 A2K  plan-1  C21   0.020
 A2K  plan-1  C29   0.020
 A2K  plan-1  C28   0.020
 A2K  plan-1  C27   0.020
 A2K  plan-1  C26   0.020
 A2K  plan-1  C25   0.020
 A2K  plan-1  C32   0.020
 A2K  plan-1  H29   0.020
 A2K  plan-1  H25   0.020
 A2K  plan-1  H28   0.020
 A2K  plan-1  H26   0.020
 A2K  plan-2  C27   0.020
 A2K  plan-2  C32   0.020
 A2K  plan-2  C38   0.020
 A2K  plan-2  N37   0.020
 A2K  plan-2  C36   0.020
 A2K  plan-2  C35   0.020
 A2K  plan-2  C34   0.020
 A2K  plan-2  H38   0.020
 A2K  plan-2  H34   0.020
 A2K  plan-2  H36   0.020
 A2K  plan-2  H35   0.020
 A2K  plan-3  C15   0.020
 A2K  plan-3  C22   0.020
 A2K  plan-3  O24   0.020
 A2K  plan-3  C23   0.020
 A2K  plan-4  O33   0.020
 A2K  plan-4  C1    0.020
 A2K  plan-4  C4    0.020
 A2K  plan-4  C3    0.020
 A2K  plan-5  C2    0.020
 A2K  plan-5  C39   0.020
 A2K  plan-5  C40   0.020
 A2K  plan-5  H39   0.020
 A2K  plan-5  H401  0.020
 A2K  plan-5  H402  0.020

