# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 23:56:39 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: (2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
#
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
 0AS  0AS  '(2alpha,3beta,5beta,20beta)-2,3,23-trihydroxyurs-12-en-28-oic acid'  ligand  82  35  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0AS
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
 0AS  O3    O  OH1    0  -0.674   6.5268   1.0208   0.3170
 0AS  C3    C  CH1    0   0.114   5.1224   0.9390   0.2819
 0AS  C2    C  CH1    0   0.018   4.6031   1.4144  -1.0669
 0AS  O2    O  OH1    0  -0.687   5.1213   2.7256  -1.2506
 0AS  C1    C  CH2    0  -0.465   3.0861   1.4180  -1.0926
 0AS  C10   C  CT     0  -0.037   2.4732   0.0400  -0.7937
 0AS  C25   C  CH3    0  -0.708   2.7307  -0.8549  -2.0211
 0AS  C9    C  CH1    0  -0.180   0.9559   0.2758  -0.4867
 0AS  C11   C  CH2    0  -0.488   0.1850   0.9056  -1.6469
 0AS  C12   C  C1     0  -0.290  -1.2943   0.9398  -1.4378
 0AS  C13   C  C      0   0.247  -1.9589   0.4001  -0.4186
 0AS  C18   C  CH1    0  -0.258  -3.4657   0.5629  -0.3465
 0AS  C19   C  CH1    0  -0.200  -3.9138   1.7940   0.4932
 0AS  C29   C  CH3    0  -0.666  -3.2670   3.0764  -0.0222
 0AS  C20   C  CH1    0  -0.197  -5.4463   1.9127   0.5106
 0AS  C30   C  CH3    0  -0.667  -5.9476   3.0975   1.3311
 0AS  C21   C  CH2    0  -0.415  -6.0719   0.6247   1.0334
 0AS  C22   C  CH2    0  -0.422  -5.6527  -0.5745   0.2048
 0AS  C17   C  CT     0  -0.199  -4.1289  -0.7526   0.1001
 0AS  C28   C  C      0   0.460  -3.9458  -1.8790  -0.9601
 0AS  O29   O  OC    -1  -0.618  -4.0512  -3.0553  -0.5493
 0AS  O28   O  O      0  -0.598  -3.7928  -1.5409  -2.1502
 0AS  C16   C  CH2    0  -0.411  -3.5256  -1.1623   1.4423
 0AS  C15   C  CH2    0  -0.447  -2.0404  -1.4684   1.3083
 0AS  C14   C  CT     0  -0.097  -1.2021  -0.3266   0.6899
 0AS  C27   C  CH3    0  -0.681  -0.9636   0.6955   1.8236
 0AS  C8    C  CT     0  -0.056   0.1491  -0.9074   0.1030
 0AS  C26   C  CH3    0  -0.677  -0.1586  -1.9514  -0.9864
 0AS  C7    C  CH2    0  -0.423   0.9590  -1.6005   1.2094
 0AS  C6    C  CH2    0  -0.446   2.4235  -1.8385   0.8626
 0AS  C5    C  CH1    0  -0.170   3.0990  -0.5078   0.5195
 0AS  C4    C  CT     0  -0.164   4.6542  -0.4856   0.6418
 0AS  C24   C  CH3    0  -0.671   5.3519  -1.5550  -0.1982
 0AS  C23   C  CH2    0  -0.118   4.9646  -0.7383   2.1323
 0AS  O23   O  OH1    0  -0.666   6.3464  -0.8276   2.3920
 0AS  HO3   H  HOH1   0   0.437   6.7615   1.8658  -0.0835
 0AS  H3    H  HCH1   0   0.182   4.6792   1.6123   1.0400
 0AS  H2    H  HCH1   0   0.206   5.0003   0.7587  -1.8523
 0AS  HO2   H  HOH1   0   0.455   5.0811   2.9409  -2.1868
 0AS  H11   H  HCH2   0   0.220   2.7384   2.1461  -0.3495
 0AS  H12A  H  HCH2   0   0.238   2.7477   1.7814  -2.0684
 0AS  H251  H  HCH3   0   0.238   2.0085  -0.6565  -2.8118
 0AS  H252  H  HCH3   0   0.234   3.7103  -0.6703  -2.4588
 0AS  H253  H  HCH3   0   0.232   2.6851  -1.9202  -1.8091
 0AS  H9    H  HCH1   0   0.219   0.9965   1.0350   0.3021
 0AS  H111  H  HCH2   0   0.236   0.5350   1.9298  -1.8139
 0AS  H112  H  HCH2   0   0.221   0.3879   0.3832  -2.5887
 0AS  H12   H  H      0   0.202  -1.8610   1.4570  -2.2080
 0AS  H18   H  HCH1   0   0.204  -3.8060   0.7666  -1.3677
 0AS  H19   H  HCH1   0   0.197  -3.5963   1.6622   1.5343
 0AS  H291  H  HCH3   0   0.202  -3.5817   3.2870  -1.0486
 0AS  H292  H  HCH3   0   0.223  -3.5342   3.9371   0.5908
 0AS  H293  H  HCH3   0   0.239  -2.1810   3.0021  -0.0228
 0AS  H20   H  HCH1   0   0.193  -5.7791   2.0531  -0.5288
 0AS  H301  H  HCH3   0   0.227  -5.6328   4.0588   0.9265
 0AS  H302  H  HCH3   0   0.222  -7.0393   3.1035   1.3634
 0AS  H303  H  HCH3   0   0.209  -5.5919   3.0356   2.3630
 0AS  H211  H  HCH2   0   0.204  -5.7895   0.4882   2.0833
 0AS  H212  H  HCH2   0   0.217  -7.1628   0.7144   1.0228
 0AS  H221  H  HCH2   0   0.215  -6.0966  -1.4906   0.6053
 0AS  H222  H  HCH2   0   0.207  -6.0590  -0.4476  -0.8059
 0AS  H161  H  HCH2   0   0.206  -3.6847  -0.3741   2.1852
 0AS  H162  H  HCH2   0   0.211  -4.0386  -2.0465   1.8264
 0AS  H151  H  HCH2   0   0.213  -1.6234  -1.7125   2.2901
 0AS  H152  H  HCH2   0   0.232  -1.9604  -2.3735   0.7106
 0AS  H271  H  HCH3   0   0.240  -1.9110   0.9992   2.2664
 0AS  H272  H  HCH3   0   0.226  -0.3649   0.2774   2.6341
 0AS  H273  H  HCH3   0   0.228  -0.4761   1.6075   1.4818
 0AS  H261  H  HCH3   0   0.221  -0.6557  -2.8278  -0.5710
 0AS  H262  H  HCH3   0   0.243  -0.8123  -1.5601  -1.7641
 0AS  H263  H  HCH3   0   0.232   0.7476  -2.3183  -1.4621
 0AS  H71   H  HCH2   0   0.218   0.9515  -0.9979   2.1201
 0AS  H72   H  HCH2   0   0.224   0.4818  -2.5496   1.4682
 0AS  H61   H  HCH2   0   0.232   2.8877  -2.3244   1.7219
 0AS  H62   H  HCH2   0   0.220   2.5253  -2.5529   0.0432
 0AS  H5    H  HCH1   0   0.204   2.7707   0.2027   1.2961
 0AS  H241  H  HCH3   0   0.226   5.2034  -1.4155  -1.2661
 0AS  H242  H  HCH3   0   0.240   6.4249  -1.5578  -0.0200
 0AS  H243  H  HCH3   0   0.226   4.9748  -2.5475   0.0546
 0AS  H231  H  HCH2   0   0.186   4.5055   0.0704   2.7220
 0AS  H232  H  HCH2   0   0.204   4.4739  -1.6658   2.4398
 0AS  HO23  H  HOH1   0   0.448   6.4500  -1.3017   3.2210

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
 0AS  O28  C28   deloc   1.247  0.020  1.247
 0AS  O29  C28   deloc   1.250  0.020  1.250
 0AS  C28  C17   single  1.558  0.020  1.558
 0AS  C26  C8    single  1.540  0.020  1.540
 0AS  C25  C10   single  1.541  0.020  1.541
 0AS  C24  C4    single  1.528  0.020  1.528
 0AS  C6   C7    single  1.524  0.020  1.524
 0AS  C6   C5    single  1.531  0.020  1.531
 0AS  C17  C22   single  1.538  0.020  1.538
 0AS  C17  C18   single  1.539  0.020  1.539
 0AS  C17  C16   single  1.528  0.020  1.528
 0AS  C8   C7    single  1.536  0.020  1.536
 0AS  C8   C9    single  1.549  0.020  1.549
 0AS  C8   C14   single  1.584  0.020  1.584
 0AS  C10  C9    single  1.566  0.020  1.566
 0AS  C10  C5    single  1.554  0.020  1.554
 0AS  C10  C1    single  1.537  0.020  1.537
 0AS  C22  C21   single  1.517  0.020  1.517
 0AS  C11  C12   single  1.494  0.020  1.494
 0AS  C11  C9    single  1.529  0.020  1.529
 0AS  C12  C13   double  1.331  0.020  1.331
 0AS  C15  C16   single  1.522  0.020  1.522
 0AS  C15  C14   single  1.546  0.020  1.546
 0AS  C18  C13   single  1.517  0.020  1.517
 0AS  C18  C19   single  1.556  0.020  1.556
 0AS  C13  C14   single  1.526  0.020  1.526
 0AS  C5   C4    single  1.560  0.020  1.560
 0AS  C4   C23   single  1.543  0.020  1.543
 0AS  C4   C3    single  1.542  0.020  1.542
 0AS  C14  C27   single  1.545  0.020  1.545
 0AS  C2   C1    single  1.517  0.020  1.517
 0AS  C2   C3    single  1.521  0.020  1.521
 0AS  C2   O2    single  1.422  0.020  1.422
 0AS  C23  O23   single  1.409  0.020  1.409
 0AS  O3   C3    single  1.407  0.020  1.407
 0AS  C21  C20   single  1.524  0.020  1.524
 0AS  C19  C29   single  1.526  0.020  1.526
 0AS  C19  C20   single  1.537  0.020  1.537
 0AS  C20  C30   single  1.526  0.020  1.526
 0AS  O3   HO3   single  0.850  0.020  0.980
 0AS  C3   H3    single  0.970  0.020  1.090
 0AS  C2   H2    single  0.970  0.020  1.090
 0AS  O2   HO2   single  0.850  0.020  0.980
 0AS  C1   H11   single  0.970  0.020  1.090
 0AS  C1   H12A  single  0.970  0.020  1.090
 0AS  C25  H251  single  0.970  0.020  1.090
 0AS  C25  H252  single  0.970  0.020  1.090
 0AS  C25  H253  single  0.970  0.020  1.090
 0AS  C9   H9    single  0.970  0.020  1.090
 0AS  C11  H111  single  0.970  0.020  1.090
 0AS  C11  H112  single  0.970  0.020  1.090
 0AS  C12  H12   single  0.930  0.020  1.080
 0AS  C18  H18   single  0.970  0.020  1.090
 0AS  C19  H19   single  0.970  0.020  1.090
 0AS  C29  H291  single  0.970  0.020  1.090
 0AS  C29  H292  single  0.970  0.020  1.090
 0AS  C29  H293  single  0.970  0.020  1.090
 0AS  C20  H20   single  0.970  0.020  1.090
 0AS  C30  H301  single  0.970  0.020  1.090
 0AS  C30  H302  single  0.970  0.020  1.090
 0AS  C30  H303  single  0.970  0.020  1.090
 0AS  C21  H211  single  0.970  0.020  1.090
 0AS  C21  H212  single  0.970  0.020  1.090
 0AS  C22  H221  single  0.970  0.020  1.090
 0AS  C22  H222  single  0.970  0.020  1.090
 0AS  C16  H161  single  0.970  0.020  1.090
 0AS  C16  H162  single  0.970  0.020  1.090
 0AS  C15  H151  single  0.970  0.020  1.090
 0AS  C15  H152  single  0.970  0.020  1.090
 0AS  C27  H271  single  0.970  0.020  1.090
 0AS  C27  H272  single  0.970  0.020  1.090
 0AS  C27  H273  single  0.970  0.020  1.090
 0AS  C26  H261  single  0.970  0.020  1.090
 0AS  C26  H262  single  0.970  0.020  1.090
 0AS  C26  H263  single  0.970  0.020  1.090
 0AS  C7   H71   single  0.970  0.020  1.090
 0AS  C7   H72   single  0.970  0.020  1.090
 0AS  C6   H61   single  0.970  0.020  1.090
 0AS  C6   H62   single  0.970  0.020  1.090
 0AS  C5   H5    single  0.970  0.020  1.090
 0AS  C24  H241  single  0.970  0.020  1.090
 0AS  C24  H242  single  0.970  0.020  1.090
 0AS  C24  H243  single  0.970  0.020  1.090
 0AS  C23  H231  single  0.970  0.020  1.090
 0AS  C23  H232  single  0.970  0.020  1.090
 0AS  O23  HO23  single  0.850  0.020  0.980

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
 0AS  HO3   O3   C3    106.47  3.000
 0AS  H3    C3   C4    106.29  3.000
 0AS  H3    C3   C2    106.30  3.000
 0AS  C4    C3   C2    113.08  3.000
 0AS  H3    C3   O3    110.32  3.000
 0AS  C2    C3   O3    110.16  3.000
 0AS  C4    C3   O3    110.54  3.000
 0AS  H2    C2   C1    110.56  3.000
 0AS  H2    C2   O2    109.07  3.000
 0AS  C1    C2   O2    111.10  3.000
 0AS  H2    C2   C3    108.91  3.000
 0AS  O2    C2   C3    106.16  3.000
 0AS  C1    C2   C3    110.92  3.000
 0AS  HO2   O2   C2    108.48  3.000
 0AS  H12A  C1   H11   106.59  3.000
 0AS  H12A  C1   C10   110.34  3.000
 0AS  H11   C1   C10   109.68  3.000
 0AS  H12A  C1   C2    108.96  3.000
 0AS  H11   C1   C2    107.88  3.000
 0AS  C10   C1   C2    113.15  3.000
 0AS  C5    C10  C9    106.12  3.000
 0AS  C5    C10  C25   113.64  3.000
 0AS  C9    C10  C25   113.93  3.000
 0AS  C5    C10  C1    108.64  3.000
 0AS  C9    C10  C1    106.82  3.000
 0AS  C25   C10  C1    107.40  3.000
 0AS  H253  C25  H252  106.40  3.000
 0AS  H253  C25  H251  106.99  3.000
 0AS  H252  C25  H251  105.90  3.000
 0AS  H253  C25  C10   114.01  3.000
 0AS  H252  C25  C10   111.85  3.000
 0AS  H251  C25  C10   111.21  3.000
 0AS  H9    C9   C8    105.94  3.000
 0AS  H9    C9   C11   106.24  3.000
 0AS  C8    C9   C11   109.94  3.000
 0AS  H9    C9   C10   102.10  3.000
 0AS  C11   C9   C10   113.70  3.000
 0AS  C8    C9   C10   117.67  3.000
 0AS  H112  C11  H111  104.81  3.000
 0AS  H112  C11  C12   108.33  3.000
 0AS  H111  C11  C12   108.44  3.000
 0AS  H112  C11  C9    111.25  3.000
 0AS  H111  C11  C9    109.87  3.000
 0AS  C12   C11  C9    113.73  3.000
 0AS  H12   C12  C13   118.36  3.000
 0AS  H12   C12  C11   115.33  3.000
 0AS  C13   C12  C11   126.31  3.000
 0AS  C14   C13  C18   120.59  3.000
 0AS  C14   C13  C12   120.10  3.000
 0AS  C18   C13  C12   119.26  3.000
 0AS  H18   C18  C17   107.19  3.000
 0AS  H18   C18  C19   105.45  3.000
 0AS  C17   C18  C19   113.29  3.000
 0AS  H18   C18  C13   106.51  3.000
 0AS  C19   C18  C13   113.35  3.000
 0AS  C17   C18  C13   110.49  3.000
 0AS  H19   C19  C20   106.70  3.000
 0AS  H19   C19  C29   107.40  3.000
 0AS  C20   C19  C29   111.19  3.000
 0AS  H19   C19  C18   109.51  3.000
 0AS  C20   C19  C18   110.75  3.000
 0AS  C29   C19  C18   111.13  3.000
 0AS  H293  C29  H292  107.38  3.000
 0AS  H293  C29  H291  107.44  3.000
 0AS  H292  C29  H291  107.76  3.000
 0AS  H293  C29  C19   111.45  3.000
 0AS  H292  C29  C19   111.70  3.000
 0AS  H291  C29  C19   110.90  3.000
 0AS  H20   C20  C21   107.92  3.000
 0AS  H20   C20  C30   108.03  3.000
 0AS  C21   C20  C30   109.68  3.000
 0AS  H20   C20  C19   107.51  3.000
 0AS  C30   C20  C19   113.18  3.000
 0AS  C21   C20  C19   110.35  3.000
 0AS  H303  C30  H302  107.32  3.000
 0AS  H303  C30  H301  107.85  3.000
 0AS  H302  C30  H301  107.16  3.000
 0AS  H303  C30  C20   110.90  3.000
 0AS  H302  C30  C20   110.40  3.000
 0AS  H301  C30  C20   112.98  3.000
 0AS  H212  C21  H211  106.05  3.000
 0AS  H212  C21  C22   109.57  3.000
 0AS  H211  C21  C22   110.71  3.000
 0AS  H212  C21  C20   109.66  3.000
 0AS  H211  C21  C20   109.16  3.000
 0AS  C22   C21  C20   111.54  3.000
 0AS  H222  C22  H221  106.49  3.000
 0AS  H222  C22  C17   108.53  3.000
 0AS  H221  C22  C17   109.27  3.000
 0AS  H222  C22  C21   108.04  3.000
 0AS  H221  C22  C21   110.48  3.000
 0AS  C17   C22  C21   113.75  3.000
 0AS  C16   C17  C28   110.96  3.000
 0AS  C16   C17  C22   111.26  3.000
 0AS  C28   C17  C22   104.27  3.000
 0AS  C16   C17  C18   108.30  3.000
 0AS  C22   C17  C18   110.34  3.000
 0AS  C28   C17  C18   111.70  3.000
 0AS  O28   C28  O29   125.39  3.000
 0AS  O29   C28  C17   116.53  3.000
 0AS  O28   C28  C17   117.91  3.000
 0AS  H162  C16  H161  106.02  3.000
 0AS  H162  C16  C15   109.05  3.000
 0AS  H161  C16  C15   110.26  3.000
 0AS  H162  C16  C17   109.92  3.000
 0AS  H161  C16  C17   110.23  3.000
 0AS  C15   C16  C17   111.22  3.000
 0AS  H152  C15  H151  106.23  3.000
 0AS  H152  C15  C14   110.80  3.000
 0AS  H151  C15  C14   108.49  3.000
 0AS  H152  C15  C16   106.70  3.000
 0AS  H151  C15  C16   109.73  3.000
 0AS  C14   C15  C16   114.57  3.000
 0AS  C8    C14  C27   112.51  3.000
 0AS  C27   C14  C15   106.19  3.000
 0AS  C8    C14  C15   109.88  3.000
 0AS  C27   C14  C13   107.13  3.000
 0AS  C15   C14  C13   111.93  3.000
 0AS  C8    C14  C13   109.18  3.000
 0AS  H273  C27  H272  107.97  3.000
 0AS  H273  C27  H271  106.47  3.000
 0AS  H272  C27  H271  106.39  3.000
 0AS  H273  C27  C14   113.13  3.000
 0AS  H272  C27  C14   112.11  3.000
 0AS  H271  C27  C14   110.40  3.000
 0AS  C7    C8   C26   108.00  3.000
 0AS  C7    C8   C14   110.39  3.000
 0AS  C26   C8   C14   109.90  3.000
 0AS  C14   C8   C9    107.78  3.000
 0AS  C7    C8   C9    110.13  3.000
 0AS  C26   C8   C9    110.65  3.000
 0AS  H263  C26  H262  108.01  3.000
 0AS  H263  C26  H261  106.00  3.000
 0AS  H262  C26  H261  106.70  3.000
 0AS  H263  C26  C8    111.83  3.000
 0AS  H262  C26  C8    112.44  3.000
 0AS  H261  C26  C8    111.51  3.000
 0AS  H72   C7   H71   106.18  3.000
 0AS  H72   C7   C6    109.74  3.000
 0AS  H71   C7   C6    106.41  3.000
 0AS  H72   C7   C8    109.39  3.000
 0AS  H71   C7   C8    110.37  3.000
 0AS  C6    C7   C8    114.41  3.000
 0AS  H62   C6   H61   105.07  3.000
 0AS  H62   C6   C5    111.06  3.000
 0AS  H61   C6   C5    112.08  3.000
 0AS  H62   C6   C7    111.26  3.000
 0AS  H61   C6   C7    107.41  3.000
 0AS  C5    C6   C7    109.83  3.000
 0AS  H5    C5   C4    103.44  3.000
 0AS  H5    C5   C6    105.71  3.000
 0AS  C4    C5   C6    115.76  3.000
 0AS  H5    C5   C10   104.37  3.000
 0AS  C4    C5   C10   117.55  3.000
 0AS  C6    C5   C10   108.54  3.000
 0AS  C23   C4   C24   108.93  3.000
 0AS  C23   C4   C5    105.89  3.000
 0AS  C24   C4   C5    113.70  3.000
 0AS  C23   C4   C3    108.40  3.000
 0AS  C5    C4   C3    107.31  3.000
 0AS  C24   C4   C3    112.30  3.000
 0AS  H243  C24  H242  107.50  3.000
 0AS  H243  C24  H241  107.28  3.000
 0AS  H242  C24  H241  107.22  3.000
 0AS  H243  C24  C4    110.56  3.000
 0AS  H242  C24  C4    111.22  3.000
 0AS  H241  C24  C4    112.81  3.000
 0AS  H232  C23  H231  106.58  3.000
 0AS  H232  C23  O23   109.54  3.000
 0AS  H231  C23  O23   110.90  3.000
 0AS  H232  C23  C4    108.68  3.000
 0AS  H231  C23  C4    108.25  3.000
 0AS  O23   C23  C4    112.68  3.000
 0AS  HO23  O23  C23   107.23  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
 0AS  Var_01  C13  C12  C11  C9    -5.23  30.0  1
 0AS  Var_02  C18  C13  C12  C11  178.40  30.0  1
 0AS  Var_03  C17  C22  C21  C20   55.68  30.0  1
 0AS  Var_04  C14  C15  C16  C17   55.03  30.0  1
 0AS  Var_05  C5   C6   C7   C8    57.44  30.0  1

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
 0AS  chir_01  C3   C4   C2   O3   positiv
 0AS  chir_02  C2   O2   C3   C1   negativ
 0AS  chir_03  C10  C5   C9   C1   negativ
 0AS  chir_04  C9   C11  C10  C8   positiv
 0AS  chir_05  C18  C19  C13  C17  negativ
 0AS  chir_06  C19  C20  C29  C18  positiv
 0AS  chir_07  C20  C21  C19  C30  positiv
 0AS  chir_08  C17  C18  C22  C16  positiv
 0AS  chir_09  C14  C13  C15  C8   negativ
 0AS  chir_10  C8   C7   C9   C14  positiv
 0AS  chir_11  C5   C6   C10  C4   positiv
 0AS  chir_12  C4   C5   C23  C3   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
 0AS  plan-1  C17  0.020
 0AS  plan-1  C28  0.020
 0AS  plan-1  O29  0.020
 0AS  plan-1  O28  0.020

