# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 18:21:23 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: (1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(O)(CC)CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3C[C@@H](O)C(=C)[C@H](O)C3
#
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
 YSD  YSD  (1R,3R,7E,17beta)-17-[(2R)-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol  ligand  77  31  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YSD
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
 YSD  CAB  C  CH3   0  -0.668   7.3163   3.2991   1.1637
 YSD  CAK  C  CH2   0  -0.453   6.3108   2.4392   0.4083
 YSD  CBD  C  CT    0   0.233   6.7837   1.0196   0.0477
 YSD  CAL  C  CH2   0  -0.429   7.9909   1.0998  -0.8970
 YSD  CAC  C  CH3   0  -0.674   8.6191  -0.2304  -1.2986
 YSD  OAH  O  OH1   0  -0.689   7.2302   0.3362   1.2121
 YSD  CAS  C  CH2   0  -0.433   5.6458   0.2346  -0.6331
 YSD  CAP  C  CH2   0  -0.442   4.4107  -0.0334   0.2244
 YSD  CAY  C  CH1   0  -0.226   3.2753  -0.7593  -0.5164
 YSD  CAD  C  CH3   0  -0.673   3.7285  -2.1338  -1.0009
 YSD  CBC  C  CH1   0  -0.166   2.0307  -0.8228   0.3836
 YSD  CAQ  C  CH2   0  -0.452   1.5473   0.5911   0.8027
 YSD  CAO  C  CH2   0  -0.453   0.0150   0.5301   0.9484
 YSD  CBB  C  CH1   0  -0.245  -0.3025  -0.9521   0.8347
 YSD  CBE  C  CT    0  -0.061   0.7490  -1.4952  -0.1682
 YSD  CAE  C  CH3   0  -0.681   0.4595  -1.0068  -1.5889
 YSD  CAR  C  CH2   0  -0.418   0.6996  -3.0233  -0.0926
 YSD  CAM  C  CH2   0  -0.433  -0.7037  -3.5576  -0.3812
 YSD  CAN  C  CH2   0  -0.506  -1.7800  -2.9168   0.5026
 YSD  CAX  C  C     0   0.157  -1.6873  -1.4153   0.5013
 YSD  CAJ  C  C1    0  -0.366  -2.6933  -0.5711   0.2220
 YSD  CAI  C  C1    0  -0.332  -4.0456  -0.9322  -0.1640
 YSD  CAW  C  C     0   0.116  -5.0371  -0.0842  -0.4797
 YSD  CAU  C  CH2   0  -0.528  -4.9331   1.4138  -0.4639
 YSD  CAT  C  CH2   0  -0.511  -6.3895  -0.5856  -0.8962
 YSD  CAZ  C  CH1   0  -0.001  -7.4990   0.0145  -0.0339
 YSD  OAF  O  OH1   0  -0.664  -7.3628  -0.5220   1.2678
 YSD  CAV  C  C     0   0.066  -7.3706   1.5178  -0.0292
 YSD  CAA  C  C2    0  -0.604  -8.3567   2.3044  -0.4455
 YSD  CBA  C  CH1   0   0.048  -6.0237   2.0242   0.4235
 YSD  OAG  O  OH1   0  -0.665  -5.8937   3.4216   0.3654
 YSD  H1   H  HCH3  0   0.222   8.2138   3.5091   0.5817
 YSD  H2   H  HCH3  0   0.229   6.8691   4.2592   1.4230
 YSD  H3   H  HCH3  0   0.219   7.6280   2.8230   2.0934
 YSD  H4   H  HCH2  0   0.226   5.4041   2.3700   1.0170
 YSD  H5   H  HCH2  0   0.220   6.0073   2.9460  -0.5125
 YSD  H6   H  HCH2  0   0.217   7.6738   1.6375  -1.7953
 YSD  H7   H  HCH2  0   0.230   8.7643   1.7179  -0.4343
 YSD  H8   H  HCH3  0   0.229   9.4968  -0.0534  -1.9212
 YSD  H9   H  HCH3  0   0.222   8.9477  -0.8013  -0.4304
 YSD  H10  H  HCH3  0   0.220   7.9401  -0.8593  -1.8746
 YSD  H11  H  HOH1  0   0.442   6.5300   0.3663   1.8717
 YSD  H12  H  HCH2  0   0.209   5.3452   0.7774  -1.5361
 YSD  H13  H  HCH2  0   0.231   6.0545  -0.7179  -0.9746
 YSD  H14  H  HCH2  0   0.203   4.6836  -0.6296   1.1039
 YSD  H15  H  HCH2  0   0.242   4.0243   0.9135   0.6071
 YSD  H16  H  HCH1  0   0.207   3.0195  -0.1529  -1.3957
 YSD  H17  H  HCH3  0   0.233   4.6623  -2.0794  -1.5608
 YSD  H18  H  HCH3  0   0.212   3.8868  -2.8181  -0.1632
 YSD  H19  H  HCH3  0   0.231   2.9995  -2.5921  -1.6673
 YSD  H20  H  HCH1  0   0.207   2.3114  -1.3767   1.2909
 YSD  H21  H  HCH2  0   0.233   2.0258   0.9084   1.7297
 YSD  H22  H  HCH2  0   0.222   1.8270   1.3267   0.0434
 YSD  H23  H  HCH2  0   0.234  -0.3346   0.9522   1.8920
 YSD  H24  H  HCH2  0   0.221  -0.4662   1.1021   0.1527
 YSD  H25  H  HCH1  0   0.230  -0.0414  -1.4134   1.8002
 YSD  H26  H  HCH3  0   0.230   1.1335  -1.4776  -2.3070
 YSD  H27  H  HCH3  0   0.237  -0.5589  -1.2326  -1.9056
 YSD  H28  H  HCH3  0   0.231   0.5904   0.0729  -1.6836
 YSD  H29  H  HCH2  0   0.232   1.4020  -3.4866  -0.7867
 YSD  H30  H  HCH2  0   0.211   1.0076  -3.3334   0.9134
 YSD  H31  H  HCH2  0   0.222  -0.9538  -3.3925  -1.4328
 YSD  H32  H  HCH2  0   0.233  -0.7206  -4.6402  -0.2341
 YSD  H33  H  HCH2  0   0.245  -2.7642  -3.2741   0.1997
 YSD  H34  H  HCH2  0   0.231  -1.6292  -3.2614   1.5330
 YSD  H35  H  H     0   0.228  -2.4782   0.4898   0.2804
 YSD  H36  H  H     0   0.230  -4.2747  -1.9915  -0.2270
 YSD  H37  H  HCH2  0   0.257  -3.9590   1.7597  -0.1191
 YSD  H38  H  HCH2  0   0.244  -5.0711   1.7934  -1.4842
 YSD  H39  H  HCH2  0   0.248  -6.5879  -0.2904  -1.9327
 YSD  H40  H  HCH2  0   0.252  -6.4390  -1.6763  -0.8582
 YSD  H41  H  HCH1  0   0.226  -8.4690  -0.2590  -0.4692
 YSD  H42  H  HOH1  0   0.451  -8.0618  -0.1516   1.8164
 YSD  H44  H  H     0   0.240  -9.2994   1.8862  -0.7768
 YSD  H45  H  H     0   0.238  -8.2702   3.3823  -0.4822
 YSD  H47  H  HCH1  0   0.221  -5.8514   1.6650   1.4479
 YSD  H48  H  HOH1  0   0.454  -6.4509   3.8091   1.0480

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
 YSD  CAD  CAY  single  1.526  0.020  1.526
 YSD  CAK  CAB  single  1.524  0.020  1.524
 YSD  CAK  CBD  single  1.539  0.020  1.539
 YSD  OAH  CBD  single  1.422  0.020  1.422
 YSD  CAS  CBD  single  1.541  0.020  1.541
 YSD  CAS  CAP  single  1.527  0.020  1.527
 YSD  CAY  CAP  single  1.538  0.020  1.538
 YSD  CAY  CBC  single  1.537  0.020  1.537
 YSD  CBD  CAL  single  1.535  0.020  1.535
 YSD  CAR  CAM  single  1.529  0.020  1.529
 YSD  CAR  CBE  single  1.531  0.020  1.531
 YSD  CBC  CBE  single  1.549  0.020  1.549
 YSD  CBC  CAQ  single  1.552  0.020  1.552
 YSD  CAM  CAN  single  1.533  0.020  1.533
 YSD  CBE  CBB  single  1.551  0.020  1.551
 YSD  CBE  CAE  single  1.530  0.020  1.530
 YSD  CAL  CAC  single  1.525  0.020  1.525
 YSD  CAQ  CAO  single  1.540  0.020  1.540
 YSD  CAN  CAX  single  1.504  0.020  1.504
 YSD  CBB  CAO  single  1.520  0.020  1.520
 YSD  CBB  CAX  single  1.498  0.020  1.498
 YSD  CAX  CAJ  double  1.343  0.020  1.343
 YSD  CAJ  CAI  single  1.452  0.020  1.452
 YSD  CAI  CAW  double  1.342  0.020  1.342
 YSD  CAW  CAT  single  1.501  0.020  1.501
 YSD  CAW  CAU  single  1.502  0.020  1.502
 YSD  CAT  CAZ  single  1.528  0.020  1.528
 YSD  CAU  CBA  single  1.533  0.020  1.533
 YSD  OAF  CAZ  single  1.414  0.020  1.414
 YSD  CAZ  CAV  single  1.509  0.020  1.509
 YSD  CBA  CAV  single  1.508  0.020  1.508
 YSD  CBA  OAG  single  1.405  0.020  1.405
 YSD  CAV  CAA  double  1.328  0.020  1.328
 YSD  CAB  H1   single  0.970  0.020  1.090
 YSD  CAB  H2   single  0.970  0.020  1.090
 YSD  CAB  H3   single  0.970  0.020  1.090
 YSD  CAK  H4   single  0.970  0.020  1.090
 YSD  CAK  H5   single  0.970  0.020  1.090
 YSD  CAL  H6   single  0.970  0.020  1.090
 YSD  CAL  H7   single  0.970  0.020  1.090
 YSD  CAC  H8   single  0.970  0.020  1.090
 YSD  CAC  H9   single  0.970  0.020  1.090
 YSD  CAC  H10  single  0.970  0.020  1.090
 YSD  OAH  H11  single  0.850  0.020  0.980
 YSD  CAS  H12  single  0.970  0.020  1.090
 YSD  CAS  H13  single  0.970  0.020  1.090
 YSD  CAP  H14  single  0.970  0.020  1.090
 YSD  CAP  H15  single  0.970  0.020  1.090
 YSD  CAY  H16  single  0.970  0.020  1.090
 YSD  CAD  H17  single  0.970  0.020  1.090
 YSD  CAD  H18  single  0.970  0.020  1.090
 YSD  CAD  H19  single  0.970  0.020  1.090
 YSD  CBC  H20  single  0.970  0.020  1.090
 YSD  CAQ  H21  single  0.970  0.020  1.090
 YSD  CAQ  H22  single  0.970  0.020  1.090
 YSD  CAO  H23  single  0.970  0.020  1.090
 YSD  CAO  H24  single  0.970  0.020  1.090
 YSD  CBB  H25  single  0.970  0.020  1.090
 YSD  CAE  H26  single  0.970  0.020  1.090
 YSD  CAE  H27  single  0.970  0.020  1.090
 YSD  CAE  H28  single  0.970  0.020  1.090
 YSD  CAR  H29  single  0.970  0.020  1.090
 YSD  CAR  H30  single  0.970  0.020  1.090
 YSD  CAM  H31  single  0.970  0.020  1.090
 YSD  CAM  H32  single  0.970  0.020  1.090
 YSD  CAN  H33  single  0.970  0.020  1.090
 YSD  CAN  H34  single  0.970  0.020  1.090
 YSD  CAJ  H35  single  0.930  0.020  1.080
 YSD  CAI  H36  single  0.930  0.020  1.080
 YSD  CAU  H37  single  0.970  0.020  1.090
 YSD  CAU  H38  single  0.970  0.020  1.090
 YSD  CAT  H39  single  0.970  0.020  1.090
 YSD  CAT  H40  single  0.970  0.020  1.090
 YSD  CAZ  H41  single  0.970  0.020  1.090
 YSD  OAF  H42  single  0.850  0.020  0.980
 YSD  CAA  H44  single  0.930  0.020  1.080
 YSD  CAA  H45  single  0.930  0.020  1.080
 YSD  CBA  H47  single  0.970  0.020  1.090
 YSD  OAG  H48  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
 YSD  H3   CAB  H2   107.40  3.000
 YSD  H3   CAB  H1   107.70  3.000
 YSD  H2   CAB  H1   107.16  3.000
 YSD  H3   CAB  CAK  111.41  3.000
 YSD  H2   CAB  CAK  110.13  3.000
 YSD  H1   CAB  CAK  112.79  3.000
 YSD  H5   CAK  H4   105.53  3.000
 YSD  H5   CAK  CBD  108.38  3.000
 YSD  H4   CAK  CBD  109.06  3.000
 YSD  H5   CAK  CAB  109.81  3.000
 YSD  H4   CAK  CAB  107.87  3.000
 YSD  CBD  CAK  CAB  115.72  3.000
 YSD  CAS  CBD  OAH  110.41  3.000
 YSD  CAS  CBD  CAL  109.60  3.000
 YSD  OAH  CBD  CAL  106.38  3.000
 YSD  CAL  CBD  CAK  109.73  3.000
 YSD  CAS  CBD  CAK  110.28  3.000
 YSD  OAH  CBD  CAK  110.36  3.000
 YSD  H7   CAL  H6   105.95  3.000
 YSD  H7   CAL  CAC  108.26  3.000
 YSD  H6   CAL  CAC  109.38  3.000
 YSD  H7   CAL  CBD  109.00  3.000
 YSD  H6   CAL  CBD  107.65  3.000
 YSD  CAC  CAL  CBD  116.14  3.000
 YSD  H10  CAC  H9   107.85  3.000
 YSD  H10  CAC  H8   107.05  3.000
 YSD  H9   CAC  H8   107.29  3.000
 YSD  H10  CAC  CAL  112.70  3.000
 YSD  H9   CAC  CAL  111.80  3.000
 YSD  H8   CAC  CAL  109.90  3.000
 YSD  H11  OAH  CBD  108.52  3.000
 YSD  H13  CAS  H12  106.09  3.000
 YSD  H13  CAS  CAP  108.99  3.000
 YSD  H12  CAS  CAP  109.13  3.000
 YSD  H13  CAS  CBD  107.84  3.000
 YSD  H12  CAS  CBD  108.32  3.000
 YSD  CAP  CAS  CBD  116.01  3.000
 YSD  H15  CAP  H14  106.16  3.000
 YSD  H15  CAP  CAY  108.47  3.000
 YSD  H14  CAP  CAY  108.26  3.000
 YSD  H15  CAP  CAS  109.32  3.000
 YSD  H14  CAP  CAS  110.14  3.000
 YSD  CAY  CAP  CAS  114.17  3.000
 YSD  H16  CAY  CBC  107.63  3.000
 YSD  H16  CAY  CAD  108.19  3.000
 YSD  CBC  CAY  CAD  112.90  3.000
 YSD  H16  CAY  CAP  107.28  3.000
 YSD  CBC  CAY  CAP  109.59  3.000
 YSD  CAD  CAY  CAP  111.03  3.000
 YSD  H19  CAD  H18  107.61  3.000
 YSD  H19  CAD  H17  106.28  3.000
 YSD  H18  CAD  H17  107.51  3.000
 YSD  H19  CAD  CAY  111.99  3.000
 YSD  H18  CAD  CAY  111.31  3.000
 YSD  H17  CAD  CAY  111.86  3.000
 YSD  H20  CBC  CBE  106.65  3.000
 YSD  H20  CBC  CAQ  108.40  3.000
 YSD  CBE  CBC  CAQ  103.53  3.000
 YSD  H20  CBC  CAY  107.29  3.000
 YSD  CAQ  CBC  CAY  111.88  3.000
 YSD  CBE  CBC  CAY  118.64  3.000
 YSD  H22  CAQ  H21  106.40  3.000
 YSD  H22  CAQ  CAO  110.29  3.000
 YSD  H21  CAQ  CAO  111.57  3.000
 YSD  H22  CAQ  CBC  110.22  3.000
 YSD  H21  CAQ  CBC  110.98  3.000
 YSD  CAO  CAQ  CBC  107.42  3.000
 YSD  H24  CAO  H23  106.64  3.000
 YSD  H24  CAO  CBB  111.36  3.000
 YSD  H23  CAO  CBB  112.02  3.000
 YSD  H24  CAO  CAQ  110.41  3.000
 YSD  H23  CAO  CAQ  112.66  3.000
 YSD  CBB  CAO  CAQ  103.85  3.000
 YSD  H25  CBB  CAX  106.55  3.000
 YSD  H25  CBB  CBE  105.03  3.000
 YSD  CAX  CBB  CBE  112.00  3.000
 YSD  H25  CBB  CAO  107.05  3.000
 YSD  CAX  CBB  CAO  120.75  3.000
 YSD  CBE  CBB  CAO  104.37  3.000
 YSD  CAR  CBE  CAE  111.00  3.000
 YSD  CAE  CBE  CBB  111.12  3.000
 YSD  CAR  CBE  CBB  107.20  3.000
 YSD  CAE  CBE  CBC  110.42  3.000
 YSD  CBB  CBE  CBC  100.29  3.000
 YSD  CAR  CBE  CBC  116.26  3.000
 YSD  H28  CAE  H27  106.96  3.000
 YSD  H28  CAE  H26  107.18  3.000
 YSD  H27  CAE  H26  107.24  3.000
 YSD  H28  CAE  CBE  111.94  3.000
 YSD  H27  CAE  CBE  112.36  3.000
 YSD  H26  CAE  CBE  110.87  3.000
 YSD  H30  CAR  H29  106.42  3.000
 YSD  H30  CAR  CAM  109.39  3.000
 YSD  H29  CAR  CAM  108.81  3.000
 YSD  H30  CAR  CBE  108.57  3.000
 YSD  H29  CAR  CBE  111.82  3.000
 YSD  CAM  CAR  CBE  111.66  3.000
 YSD  H32  CAM  H31  105.99  3.000
 YSD  H32  CAM  CAN  109.01  3.000
 YSD  H31  CAM  CAN  109.31  3.000
 YSD  H32  CAM  CAR  109.57  3.000
 YSD  H31  CAM  CAR  109.79  3.000
 YSD  CAN  CAM  CAR  112.92  3.000
 YSD  H34  CAN  H33  106.39  3.000
 YSD  H34  CAN  CAX  107.81  3.000
 YSD  H33  CAN  CAX  112.49  3.000
 YSD  H34  CAN  CAM  108.28  3.000
 YSD  H33  CAN  CAM  109.68  3.000
 YSD  CAX  CAN  CAM  111.93  3.000
 YSD  CAJ  CAX  CAN  125.56  3.000
 YSD  CAJ  CAX  CBB  122.99  3.000
 YSD  CAN  CAX  CBB  111.44  3.000
 YSD  H35  CAJ  CAI  116.26  3.000
 YSD  H35  CAJ  CAX  117.10  3.000
 YSD  CAI  CAJ  CAX  126.64  3.000
 YSD  H36  CAI  CAW  116.55  3.000
 YSD  H36  CAI  CAJ  117.04  3.000
 YSD  CAW  CAI  CAJ  126.39  3.000
 YSD  CAT  CAW  CAU  113.48  3.000
 YSD  CAU  CAW  CAI  125.21  3.000
 YSD  CAT  CAW  CAI  121.31  3.000
 YSD  H38  CAU  H37  107.27  3.000
 YSD  H38  CAU  CBA  108.12  3.000
 YSD  H37  CAU  CBA  109.05  3.000
 YSD  H38  CAU  CAW  109.06  3.000
 YSD  H37  CAU  CAW  112.45  3.000
 YSD  CBA  CAU  CAW  110.73  3.000
 YSD  H40  CAT  H39  107.07  3.000
 YSD  H40  CAT  CAZ  109.85  3.000
 YSD  H39  CAT  CAZ  107.25  3.000
 YSD  H40  CAT  CAW  111.38  3.000
 YSD  H39  CAT  CAW  109.61  3.000
 YSD  CAZ  CAT  CAW  111.49  3.000
 YSD  H41  CAZ  CAV  108.95  3.000
 YSD  H41  CAZ  OAF  110.82  3.000
 YSD  CAV  CAZ  OAF  111.52  3.000
 YSD  H41  CAZ  CAT  108.66  3.000
 YSD  CAV  CAZ  CAT  109.34  3.000
 YSD  OAF  CAZ  CAT  107.49  3.000
 YSD  H42  OAF  CAZ  107.97  3.000
 YSD  CBA  CAV  CAA  123.92  3.000
 YSD  CAA  CAV  CAZ  121.72  3.000
 YSD  CBA  CAV  CAZ  114.30  3.000
 YSD  H45  CAA  H44  116.35  3.000
 YSD  H45  CAA  CAV  122.77  3.000
 YSD  H44  CAA  CAV  120.88  3.000
 YSD  H47  CBA  OAG  110.43  3.000
 YSD  H47  CBA  CAV  108.05  3.000
 YSD  OAG  CBA  CAV  113.85  3.000
 YSD  H47  CBA  CAU  107.33  3.000
 YSD  OAG  CBA  CAU  107.84  3.000
 YSD  CAV  CBA  CAU  109.14  3.000
 YSD  H48  OAG  CBA  108.51  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
 YSD  Var_01  CBB  CAO  CAQ  CBC     8.96  30.0  1
 YSD  Var_02  CAM  CAN  CAX  CBB   -52.30  30.0  1
 YSD  Var_03  CAN  CAM  CAR  CBE   -53.44  30.0  1
 YSD  Var_04  CAX  CAN  CAM  CAR    49.87  30.0  1
 YSD  Var_05  CAZ  CAT  CAW  CAU   -54.68  30.0  1
 YSD  Var_06  CBA  CAU  CAW  CAT    55.30  30.0  1
 YSD  Var_07  CAI  CAJ  CAX  CBB   177.26  30.0  2
 YSD  Var_08  CAW  CAI  CAJ  CAX  -177.93  30.0  2
 YSD  Var_09  CAT  CAW  CAI  CAJ   178.51  30.0  2
 YSD  Var_10  H44  CAA  CAV  CAZ     1.75  30.0  2
 YSD  Var_11  OAH  CBD  CAK  CAB    54.29  30.0  3
 YSD  Var_12  CAP  CAS  CBD  CAK   -63.95  30.0  1
 YSD  Var_13  CAC  CAL  CBD  CAK   177.33  30.0  3
 YSD  Var_14  CAY  CAP  CAS  CBD   177.19  30.0  3
 YSD  Var_15  H1   CAB  CAK  CBD    63.66  30.0  3
 YSD  Var_16  H8   CAC  CAL  CBD  -176.83  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
 YSD  chir_01  CAY  CAD  CAP  CBC  positiv
 YSD  chir_02  CBC  CAQ  CBE  CAY  negativ
 YSD  chir_03  CBB  CBE  CAO  CAX  negativ
 YSD  chir_04  CBE  CBC  CBB  CAR  positiv
 YSD  chir_05  CAZ  CAT  OAF  CAV  negativ
 YSD  chir_06  CBA  OAG  CAU  CAV  positiv

