# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 08:48:43 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@@]23CC[C@@H](C)[C@]1(C)[C@@H]2C(=O)CC3
#
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
 MUL  MUL  '(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate'  ligand  81  34  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MUL
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
 MUL  O1    O  O     0  -0.396  -4.0873  -3.2737   1.5903
 MUL  O2    O  OH1   0  -0.668  -4.8538   2.9581  -0.0781
 MUL  C1    C  CH2   0  -0.444  -5.6573  -0.7776  -0.4374
 MUL  C2    C  CH2   0  -0.563  -5.7573  -2.0695   0.3606
 MUL  C3    C  C     0   0.426  -4.3821  -2.2946   0.9485
 MUL  C4    C  CH1   0  -0.375  -3.5091  -1.0839   0.6241
 MUL  C5    C  CT    0  -0.079  -1.9720  -1.2744   0.6418
 MUL  C6    C  CH1   0  -0.220  -1.6411  -2.2514  -0.5171
 MUL  C7    C  CH2   0  -0.431  -2.1801  -1.7301  -1.8487
 MUL  C8    C  CH2   0  -0.435  -3.6810  -1.4751  -1.8176
 MUL  C9    C  CT    0  -0.077  -4.1506  -0.5474  -0.6817
 MUL  C10   C  CH1   0  -0.273  -3.8899   0.9490  -1.0082
 MUL  C11   C  CH1   0   0.081  -4.0268   1.8595   0.2457
 MUL  C12   C  CT    0  -0.147  -2.6715   2.3551   0.8229
 MUL  C13   C  CH2   0  -0.492  -1.8169   1.2126   1.4124
 MUL  C14   C  CH1   0   0.090  -1.3010   0.1183   0.4628
 MUL  C15   C  CH3   0  -0.678  -1.5323  -1.8587   1.9942
 MUL  C16   C  CH3   0  -0.678  -0.1876  -2.6987  -0.6702
 MUL  C17   C  CH3   0  -0.653  -4.7770   1.4153  -2.1683
 MUL  C18   C  CH3   0  -0.672  -2.9695   3.2973   2.0067
 MUL  C19   C  C1    0  -0.144  -1.9365   3.1578  -0.2254
 MUL  C20   C  C2    0  -0.529  -0.6334   3.4064  -0.2601
 MUL  O3    O  O2    0  -0.469   0.1119  -0.0396   0.7250
 MUL  C21   C  C     0   0.604   1.0198   0.2729  -0.1826
 MUL  O4    O  O     0  -0.432   0.7996   0.7130  -1.2812
 MUL  C22   C  CH2   0  -0.676   2.4004  -0.0315   0.3387
 MUL  S1    S  S2    0  -0.020   3.6403   0.5888  -0.8187
 MUL  C23   C  CH2   0  -0.546   5.1186  -0.0852  -0.0069
 MUL  C24   C  CH2   0  -0.284   6.3632   0.4467  -0.7049
 MUL  N1    N  NT    0  -0.410   7.5598  -0.1806  -0.1731
 MUL  C25   C  CH2   0  -0.289   7.8256  -1.4628  -0.8106
 MUL  C26   C  CH3   0  -0.664   8.6536  -2.3956   0.0570
 MUL  C27   C  CH2   0  -0.289   8.7126   0.7080  -0.2061
 MUL  C28   C  CH3   0  -0.663   8.6770   1.7539   0.8957
 MUL  H11A  H  HCH2  0   0.248  -6.0801   0.0532   0.1326
 MUL  H12   H  HCH2  0   0.252  -6.2119  -0.8269  -1.3749
 MUL  H21   H  HCH2  0   0.277  -6.0236  -2.9333  -0.2527
 MUL  H22   H  HCH2  0   0.285  -6.4937  -2.0251   1.1657
 MUL  H4    H  HCH1  0   0.291  -3.7817  -0.4098   1.4492
 MUL  H6    H  HCH1  0   0.230  -2.1987  -3.1638  -0.2746
 MUL  H71   H  HCH2  0   0.238  -1.9714  -2.4697  -2.6269
 MUL  H72   H  HCH2  0   0.218  -1.6332  -0.8314  -2.1516
 MUL  H81   H  HCH2  0   0.233  -4.1812  -2.4453  -1.7124
 MUL  H82   H  HCH2  0   0.245  -4.0096  -1.0923  -2.7855
 MUL  H10   H  HCH1  0   0.240  -2.8711   1.0445  -1.3897
 MUL  H11   H  HCH1  0   0.217  -4.5177   1.2934   1.0491
 MUL  H131  H  HCH2  0   0.253  -2.3696   0.7741   2.2482
 MUL  H132  H  HCH2  0   0.262  -0.9477   1.6752   1.8834
 MUL  H14   H  HCH1  0   0.261  -1.3904   0.4590  -0.5637
 MUL  H151  H  HCH3  0   0.237  -0.4551  -1.8011   2.1298
 MUL  H152  H  HCH3  0   0.227  -1.9956  -1.3266   2.8277
 MUL  H153  H  HCH3  0   0.248  -1.8117  -2.9036   2.0820
 MUL  H161  H  HCH3  0   0.215   0.4282  -1.9693  -1.1950
 MUL  H162  H  HCH3  0   0.234   0.2860  -2.9341   0.2827
 MUL  H163  H  HCH3  0   0.235  -0.1607  -3.6061  -1.2762
 MUL  H171  H  HCH3  0   0.235  -4.4864   2.4085  -2.5079
 MUL  H172  H  HCH3  0   0.225  -4.6681   0.7483  -3.0231
 MUL  H173  H  HCH3  0   0.227  -5.8341   1.4495  -1.9106
 MUL  H181  H  HCH3  0   0.242  -2.0427   3.5768   2.5079
 MUL  H182  H  HCH3  0   0.237  -3.4435   4.2272   1.6918
 MUL  H183  H  HCH3  0   0.232  -3.6174   2.8127   2.7426
 MUL  H19   H  H     0   0.243  -2.5626   3.6222  -0.9820
 MUL  H201  H  H     0   0.225   0.0617   3.0112   0.4701
 MUL  H202  H  H     0   0.237  -0.2053   4.0356  -1.0296
 MUL  H221  H  HCH2  0   0.305   2.4972  -1.1159   0.4507
 MUL  H222  H  HCH2  0   0.304   2.5370   0.4052   1.3305
 MUL  H231  H  HCH2  0   0.264   5.0760  -1.1753  -0.0493
 MUL  H232  H  HCH2  0   0.264   5.1330   0.2102   1.0435
 MUL  H241  H  HCH2  0   0.245   6.4118   1.5246  -0.5412
 MUL  H242  H  HCH2  0   0.214   6.2798   0.3074  -1.7950
 MUL  H251  H  HCH2  0   0.198   8.3086  -1.3296  -1.7923
 MUL  H252  H  HCH2  0   0.229   6.8695  -1.9495  -1.0145
 MUL  H261  H  HCH3  0   0.224   9.6360  -1.9844   0.2905
 MUL  H262  H  HCH3  0   0.221   8.1429  -2.5991   0.9986
 MUL  H263  H  HCH3  0   0.225   8.8132  -3.3453  -0.4543
 MUL  H271  H  HCH2  0   0.231   9.6135   0.1058  -0.0759
 MUL  H272  H  HCH2  0   0.198   8.8170   1.1956  -1.1888
 MUL  H281  H  HCH3  0   0.222   8.6549   1.2774   1.8762
 MUL  H282  H  HCH3  0   0.225   9.5626   2.3880   0.8462
 MUL  H283  H  HCH3  0   0.222   7.8057   2.4057   0.8212
 MUL  HO2   H  HOH1  0   0.454  -5.1594   3.3615   0.7392

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
 MUL  O1   C3    double  1.207  0.020  1.207
 MUL  O2   C11   single  1.413  0.020  1.413
 MUL  O2   HO2   single  0.850  0.020  0.980
 MUL  C1   C2    single  1.522  0.020  1.522
 MUL  C1   C9    single  1.544  0.020  1.544
 MUL  C1   H11A  single  0.970  0.020  1.090
 MUL  C1   H12   single  0.970  0.020  1.090
 MUL  C2   C3    single  1.512  0.020  1.512
 MUL  C2   H21   single  0.970  0.020  1.090
 MUL  C2   H22   single  0.970  0.020  1.090
 MUL  C3   C4    single  1.527  0.020  1.527
 MUL  C4   C5    single  1.549  0.020  1.549
 MUL  C4   C9    single  1.551  0.020  1.551
 MUL  C4   H4    single  0.970  0.020  1.090
 MUL  C5   C6    single  1.551  0.020  1.551
 MUL  C5   C14   single  1.556  0.020  1.556
 MUL  C5   C15   single  1.537  0.020  1.537
 MUL  C6   C7    single  1.528  0.020  1.528
 MUL  C6   C16   single  1.528  0.020  1.528
 MUL  C6   H6    single  0.970  0.020  1.090
 MUL  C7   C8    single  1.523  0.020  1.523
 MUL  C7   H71   single  0.970  0.020  1.090
 MUL  C7   H72   single  0.970  0.020  1.090
 MUL  C8   C9    single  1.540  0.020  1.540
 MUL  C8   H81   single  0.970  0.020  1.090
 MUL  C8   H82   single  0.970  0.020  1.090
 MUL  C9   C10   single  1.554  0.020  1.554
 MUL  C10  C11   single  1.556  0.020  1.556
 MUL  C10  C17   single  1.533  0.020  1.533
 MUL  C10  H10   single  0.970  0.020  1.090
 MUL  C11  C12   single  1.554  0.020  1.554
 MUL  C11  H11   single  0.970  0.020  1.090
 MUL  C12  C13   single  1.544  0.020  1.544
 MUL  C12  C18   single  1.542  0.020  1.542
 MUL  C12  C19   single  1.511  0.020  1.511
 MUL  C13  C14   single  1.538  0.020  1.538
 MUL  C13  H131  single  0.970  0.020  1.090
 MUL  C13  H132  single  0.970  0.020  1.090
 MUL  C14  O3    single  1.446  0.020  1.446
 MUL  C14  H14   single  0.970  0.020  1.090
 MUL  C15  H151  single  0.970  0.020  1.090
 MUL  C15  H152  single  0.970  0.020  1.090
 MUL  C15  H153  single  0.970  0.020  1.090
 MUL  C16  H161  single  0.970  0.020  1.090
 MUL  C16  H162  single  0.970  0.020  1.090
 MUL  C16  H163  single  0.970  0.020  1.090
 MUL  C17  H171  single  0.970  0.020  1.090
 MUL  C17  H172  single  0.970  0.020  1.090
 MUL  C17  H173  single  0.970  0.020  1.090
 MUL  C18  H181  single  0.970  0.020  1.090
 MUL  C18  H182  single  0.970  0.020  1.090
 MUL  C18  H183  single  0.970  0.020  1.090
 MUL  C19  C20   double  1.327  0.020  1.327
 MUL  C19  H19   single  0.930  0.020  1.080
 MUL  C20  H201  single  0.930  0.020  1.080
 MUL  C20  H202  single  0.930  0.020  1.080
 MUL  O3   C21   single  1.321  0.020  1.321
 MUL  C21  O4    double  1.204  0.020  1.204
 MUL  C21  C22   single  1.507  0.020  1.507
 MUL  C22  S1    single  1.806  0.020  1.806
 MUL  C22  H221  single  0.970  0.020  1.090
 MUL  C22  H222  single  0.970  0.020  1.090
 MUL  S1   C23   single  1.816  0.020  1.816
 MUL  C23  C24   single  1.523  0.020  1.523
 MUL  C23  H231  single  0.970  0.020  1.090
 MUL  C23  H232  single  0.970  0.020  1.090
 MUL  C24  N1    single  1.452  0.020  1.452
 MUL  C24  H241  single  0.970  0.020  1.090
 MUL  C24  H242  single  0.970  0.020  1.090
 MUL  N1   C25   single  1.456  0.020  1.456
 MUL  N1   C27   single  1.456  0.020  1.456
 MUL  C25  C26   single  1.519  0.020  1.519
 MUL  C25  H251  single  0.970  0.020  1.090
 MUL  C25  H252  single  0.970  0.020  1.090
 MUL  C26  H261  single  0.970  0.020  1.090
 MUL  C26  H262  single  0.970  0.020  1.090
 MUL  C26  H263  single  0.970  0.020  1.090
 MUL  C27  C28   single  1.520  0.020  1.520
 MUL  C27  H271  single  0.970  0.020  1.090
 MUL  C27  H272  single  0.970  0.020  1.090
 MUL  C28  H281  single  0.970  0.020  1.090
 MUL  C28  H282  single  0.970  0.020  1.090
 MUL  C28  H283  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
 MUL  HO2   O2   C11   108.52  3.000
 MUL  H12   C1   H11A  106.62  3.000
 MUL  H12   C1   C9    111.54  3.000
 MUL  H11A  C1   C9    110.29  3.000
 MUL  H12   C1   C2    112.28  3.000
 MUL  H11A  C1   C2    110.27  3.000
 MUL  C9    C1   C2    105.88  3.000
 MUL  H22   C2   H21   106.36  3.000
 MUL  H22   C2   C3    109.43  3.000
 MUL  H21   C2   C3    108.80  3.000
 MUL  H22   C2   C1    113.35  3.000
 MUL  H21   C2   C1    113.14  3.000
 MUL  C3    C2   C1    105.69  3.000
 MUL  C4    C3   C2    108.61  3.000
 MUL  C4    C3   O1    128.04  3.000
 MUL  C2    C3   O1    123.32  3.000
 MUL  H4    C4   C9    108.49  3.000
 MUL  H4    C4   C5    108.23  3.000
 MUL  C9    C4   C5    117.56  3.000
 MUL  H4    C4   C3    100.65  3.000
 MUL  C9    C4   C3    102.51  3.000
 MUL  C5    C4   C3    117.86  3.000
 MUL  C15   C5   C14   108.55  3.000
 MUL  C15   C5   C6    110.90  3.000
 MUL  C14   C5   C6    112.68  3.000
 MUL  C15   C5   C4    109.91  3.000
 MUL  C14   C5   C4    108.45  3.000
 MUL  C6    C5   C4    106.29  3.000
 MUL  H6    C6   C16   105.20  3.000
 MUL  H6    C6   C7    107.28  3.000
 MUL  C16   C6   C7    110.36  3.000
 MUL  H6    C6   C5    104.50  3.000
 MUL  C16   C6   C5    117.51  3.000
 MUL  C7    C6   C5    111.15  3.000
 MUL  H72   C7   H71   105.24  3.000
 MUL  H72   C7   C8    111.14  3.000
 MUL  H71   C7   C8    108.41  3.000
 MUL  H72   C7   C6    110.17  3.000
 MUL  H71   C7   C6    108.79  3.000
 MUL  C8    C7   C6    112.77  3.000
 MUL  H82   C8   H81   104.95  3.000
 MUL  H82   C8   C9    110.55  3.000
 MUL  H81   C8   C9    108.85  3.000
 MUL  H82   C8   C7    109.72  3.000
 MUL  H81   C8   C7    107.66  3.000
 MUL  C9    C8   C7    114.61  3.000
 MUL  C10   C9   C8    111.97  3.000
 MUL  C10   C9   C4    116.15  3.000
 MUL  C8    C9   C4    106.65  3.000
 MUL  C10   C9   C1    109.92  3.000
 MUL  C8    C9   C1    108.94  3.000
 MUL  C4    C9   C1    102.65  3.000
 MUL  H10   C10  C17   104.42  3.000
 MUL  H10   C10  C11   108.21  3.000
 MUL  C17   C10  C11   112.40  3.000
 MUL  H10   C10  C9    108.31  3.000
 MUL  C17   C10  C9    110.78  3.000
 MUL  C11   C10  C9    112.31  3.000
 MUL  H11   C11  C12   106.40  3.000
 MUL  H11   C11  C10   109.10  3.000
 MUL  C12   C11  C10   114.15  3.000
 MUL  H11   C11  O2    107.87  3.000
 MUL  C12   C11  O2    110.35  3.000
 MUL  C10   C11  O2    108.78  3.000
 MUL  C19   C12  C18   107.57  3.000
 MUL  C19   C12  C13   112.87  3.000
 MUL  C18   C12  C13   105.43  3.000
 MUL  C19   C12  C11   109.63  3.000
 MUL  C18   C12  C11   108.14  3.000
 MUL  C13   C12  C11   112.87  3.000
 MUL  H132  C13  H131  104.04  3.000
 MUL  H132  C13  C14   107.51  3.000
 MUL  H131  C13  C14   110.86  3.000
 MUL  H132  C13  C12   106.98  3.000
 MUL  H131  C13  C12   107.98  3.000
 MUL  C14   C13  C12   118.46  3.000
 MUL  H14   C14  O3    106.63  3.000
 MUL  H14   C14  C13   109.45  3.000
 MUL  O3    C14  C13   107.07  3.000
 MUL  H14   C14  C5    110.75  3.000
 MUL  O3    C14  C5    107.63  3.000
 MUL  C13   C14  C5    114.91  3.000
 MUL  H153  C15  H152  107.36  3.000
 MUL  H153  C15  H151  107.22  3.000
 MUL  H152  C15  H151  107.42  3.000
 MUL  H153  C15  C5    111.31  3.000
 MUL  H152  C15  C5    111.40  3.000
 MUL  H151  C15  C5    111.89  3.000
 MUL  H163  C16  H162  107.17  3.000
 MUL  H163  C16  H161  105.98  3.000
 MUL  H162  C16  H161  108.68  3.000
 MUL  H163  C16  C6    108.81  3.000
 MUL  H162  C16  C6    112.88  3.000
 MUL  H161  C16  C6    112.94  3.000
 MUL  H173  C17  H172  107.58  3.000
 MUL  H173  C17  H171  107.72  3.000
 MUL  H172  C17  H171  106.67  3.000
 MUL  H173  C17  C10   113.10  3.000
 MUL  H172  C17  C10   110.46  3.000
 MUL  H171  C17  C10   111.03  3.000
 MUL  H183  C18  H182  108.35  3.000
 MUL  H183  C18  H181  107.93  3.000
 MUL  H182  C18  H181  106.49  3.000
 MUL  H183  C18  C12   111.11  3.000
 MUL  H182  C18  C12   112.55  3.000
 MUL  H181  C18  C12   110.20  3.000
 MUL  H19   C19  C20   117.88  3.000
 MUL  H19   C19  C12   115.46  3.000
 MUL  C20   C19  C12   126.53  3.000
 MUL  H202  C20  H201  115.96  3.000
 MUL  H202  C20  C19   121.06  3.000
 MUL  H201  C20  C19   122.98  3.000
 MUL  C21   O3   C14   121.41  3.000
 MUL  C22   C21  O4    123.86  3.000
 MUL  C22   C21  O3    110.13  3.000
 MUL  O4    C21  O3    126.00  3.000
 MUL  H222  C22  H221  106.99  3.000
 MUL  H222  C22  S1    111.02  3.000
 MUL  H221  C22  S1    110.19  3.000
 MUL  H222  C22  C21   110.37  3.000
 MUL  H221  C22  C21   108.45  3.000
 MUL  S1    C22  C21   109.75  3.000
 MUL  C23   S1   C22    98.33  3.000
 MUL  H232  C23  H231  107.95  3.000
 MUL  H232  C23  C24   109.63  3.000
 MUL  H231  C23  C24   111.27  3.000
 MUL  H232  C23  S1    109.91  3.000
 MUL  H231  C23  S1    108.75  3.000
 MUL  C24   C23  S1    109.31  3.000
 MUL  H242  C24  H241  106.06  3.000
 MUL  H242  C24  N1    111.72  3.000
 MUL  H241  C24  N1    109.58  3.000
 MUL  H242  C24  C23   110.32  3.000
 MUL  H241  C24  C23   108.21  3.000
 MUL  N1    C24  C23   110.78  3.000
 MUL  C27   N1   C25   112.51  3.000
 MUL  C27   N1   C24   112.37  3.000
 MUL  C25   N1   C24   111.75  3.000
 MUL  H252  C25  H251  105.74  3.000
 MUL  H252  C25  C26   108.07  3.000
 MUL  H251  C25  C26   110.12  3.000
 MUL  H252  C25  N1    108.31  3.000
 MUL  H251  C25  N1    111.31  3.000
 MUL  C26   C25  N1    112.96  3.000
 MUL  H263  C26  H262  108.12  3.000
 MUL  H263  C26  H261  107.27  3.000
 MUL  H262  C26  H261  107.91  3.000
 MUL  H263  C26  C25   110.29  3.000
 MUL  H262  C26  C25   110.64  3.000
 MUL  H261  C26  C25   112.45  3.000
 MUL  H272  C27  H271  105.81  3.000
 MUL  H272  C27  C28   110.14  3.000
 MUL  H271  C27  C28   108.21  3.000
 MUL  H272  C27  N1    111.43  3.000
 MUL  H271  C27  N1    108.31  3.000
 MUL  C28   C27  N1    112.65  3.000
 MUL  H283  C28  H282  107.35  3.000
 MUL  H283  C28  H281  107.84  3.000
 MUL  H282  C28  H281  108.14  3.000
 MUL  H283  C28  C27   112.36  3.000
 MUL  H282  C28  C27   110.38  3.000
 MUL  H281  C28  C27   110.60  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
 MUL  Var_01  C4    C3   C2   C1      5.55  30.0  1
 MUL  Var_02  C9    C1   C2   C3     18.56  30.0  1
 MUL  Var_03  C9    C8   C7   C6     54.16  30.0  1
 MUL  Var_04  O4    C21  O3   C14     0.48  30.0  3
 MUL  Var_05  H201  C20  C19  C12     2.40   0.0  2
 MUL  Var_06  S1    C22  C21  O3   -172.91  30.0  3
 MUL  Var_07  C24   C23  S1   C22  -173.03  30.0  3
 MUL  Var_08  N1    C24  C23  S1   -174.00  30.0  3
 MUL  Var_09  C25   N1   C24  C23    84.11  30.0  3
 MUL  Var_10  C26   C25  N1   C24  -155.62  30.0  3
 MUL  Var_11  C28   C27  N1   C24    76.61  30.0  3
 MUL  Var_12  H261  C26  C25  N1    -61.18  30.0  3
 MUL  Var_13  H281  C28  C27  N1     59.49  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
 MUL  chir_01  C4   C3   C5   C9   negativ
 MUL  chir_02  C5   C6   C4   C15  negativ
 MUL  chir_03  C6   C5   C7   C16  negativ
 MUL  chir_04  C9   C8   C4   C1   positiv
 MUL  chir_05  C10  C9   C11  C17  positiv
 MUL  chir_06  C11  O2   C10  C12  negativ
 MUL  chir_07  C12  C18  C13  C11  negativ
 MUL  chir_08  C14  O3   C5   C13  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
 MUL  plan-1  O1    0.020
 MUL  plan-1  C2    0.020
 MUL  plan-1  C3    0.020
 MUL  plan-1  C4    0.020
 MUL  plan-2  C12   0.020
 MUL  plan-2  C19   0.020
 MUL  plan-2  C20   0.020
 MUL  plan-2  H19   0.020
 MUL  plan-2  H201  0.020
 MUL  plan-2  H202  0.020
 MUL  plan-3  O3    0.020
 MUL  plan-3  C21   0.020
 MUL  plan-3  O4    0.020
 MUL  plan-3  C22   0.020

