# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 14:41:54 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)\C=C(C)\C(C)C)[C@@H]24
#
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
 WIN  WIN  'methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate'  ligand  75  39  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WIN
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
 WIN  C1D   C  CH3   0  -0.649   7.6708   2.3055  -0.3382
 WIN  C2C   C  CH1   0  -0.339   6.7779   1.1669   0.1579
 WIN  C1E   C  CH3   0  -0.648   7.3942   0.4630   1.3681
 WIN  C1V   C  C     0   0.229   5.3877   1.6591   0.4762
 WIN  C1B   C  CH3   0  -0.732   5.2573   2.6677   1.5776
 WIN  C1N   C  C1    0  -0.472   4.3555   1.1615  -0.2237
 WIN  C1W   C  C     0   0.598   2.9477   1.4962  -0.0100
 WIN  O1G   O  O     0  -0.444   2.4884   2.2843   0.7787
 WIN  O1T   O  O2    0  -0.485   2.1867   0.7617  -0.8420
 WIN  C2F   C  CH1   0  -0.092   0.7859   0.7532  -0.6890
 WIN  C2K   C  CH1   0  -0.325   0.3085  -0.6340  -1.0281
 WIN  C2M   C  CT    0  -0.236  -1.2144  -0.7696  -1.0376
 WIN  C1O   C  CH2   0  -0.111  -1.2602  -2.2573  -1.4153
 WIN  O1S   O  O2    0  -0.499  -0.1443  -2.8510  -0.7461
 WIN  C2L   C  CT    0   0.124   0.6758  -1.8459  -0.1798
 WIN  C2A   C  C     0   0.625   2.1232  -2.2781  -0.4342
 WIN  O1J   O  O     0  -0.439   2.5493  -2.4509  -1.5465
 WIN  O1R   O  O2    0  -0.436   2.8232  -2.4624   0.6634
 WIN  C1A   C  CH3   0  -0.426   4.1921  -2.8469   0.5192
 WIN  C2E   C  CH1   0   0.026   0.2863  -1.6621   1.2903
 WIN  O1M   O  OH1   0  -0.658   1.0358  -0.5909   1.7996
 WIN  C2D   C  CH1   0   0.021  -1.2380  -1.4198   1.4430
 WIN  O1L   O  OH1   0  -0.656  -1.9405  -2.6364   1.4538
 WIN  C2J   C  CH1   0  -0.209  -1.7998  -0.4768   0.3628
 WIN  C2I   C  CT    0  -0.101  -3.3409  -0.2563   0.3756
 WIN  C1F   C  CH3   0  -0.668  -4.2001  -1.4804   0.0212
 WIN  C1P   C  CH2   0  -0.577  -3.7444   0.2291   1.7701
 WIN  C1X   C  C     0   0.352  -5.1544   0.7332   1.8320
 WIN  O1H   O  O     0  -0.429  -5.8233   0.6933   2.8513
 WIN  C2B   C  C     0   0.230  -5.7207   1.3531   0.6271
 WIN  O1K   O  OH1   0  -0.641  -6.9738   1.8440   0.7601
 WIN  C1Y   C  C     0   0.036  -5.0325   1.4388  -0.5236
 WIN  C1C   C  CH3   0  -0.749  -5.6031   2.1358  -1.7160
 WIN  C2H   C  CH1   0  -0.280  -3.6242   0.8966  -0.6167
 WIN  C1Q   C  CH2   0  -0.485  -3.2198   0.4804  -2.0312
 WIN  C2G   C  CH1   0   0.085  -1.7378   0.1800  -2.1095
 WIN  O1U   O  O2    0  -0.457  -1.0864   1.4815  -2.0608
 WIN  C1Z   C  C     0   0.562   0.1476   1.7414  -1.6476
 WIN  O1I   O  O     0  -0.412   0.6815   2.7642  -1.9784
 WIN  H1D   H  HCH3  0   0.236   7.2550   2.7771  -1.2291
 WIN  H1DA  H  HCH3  0   0.226   7.8082   3.0794   0.4186
 WIN  H1DB  H  HCH3  0   0.238   8.6583   1.9197  -0.5943
 WIN  H2C   H  HCH1  0   0.247   6.6964   0.4321  -0.6476
 WIN  H1E   H  HCH3  0   0.226   7.5029   1.1362   2.2198
 WIN  H1EA  H  HCH3  0   0.232   6.7869  -0.3860   1.6855
 WIN  H1EB  H  HCH3  0   0.239   8.3861   0.0854   1.1168
 WIN  H1B   H  HCH3  0   0.261   4.7677   3.5772   1.2318
 WIN  H1BA  H  HCH3  0   0.261   4.6567   2.2792   2.4003
 WIN  H1BB  H  HCH3  0   0.244   6.2293   2.9429   1.9810
 WIN  H1N   H  H     0   0.256   4.5522   0.4320  -1.0011
 WIN  H2F   H  HCH1  0   0.305   0.5080   1.0666   0.3193
 WIN  H2K   H  HCH1  0   0.305   0.6629  -0.8499  -2.0458
 WIN  H1O   H  HCH2  0   0.254  -2.1613  -2.7801  -1.1099
 WIN  H1OA  H  HCH2  0   0.235  -1.1439  -2.3748  -2.4984
 WIN  H1A   H  HCH3  0   0.246   4.2888  -3.7798  -0.0344
 WIN  H1AA  H  HCH3  0   0.236   4.7660  -2.0677   0.0171
 WIN  H1AB  H  HCH3  0   0.257   4.5708  -2.9817   1.5277
 WIN  H2E   H  HCH1  0   0.244   0.5172  -2.5910   1.8320
 WIN  HO1M  H  HOH1  0   0.463   0.9257  -0.5603   2.7554
 WIN  H2D   H  HCH1  0   0.238  -1.3615  -0.9138   2.4127
 WIN  HO1L  H  HOH1  0   0.453  -1.5529  -3.2050   2.1274
 WIN  H2J   H  HCH1  0   0.253  -1.4192   0.5092   0.6581
 WIN  H1F   H  HCH3  0   0.257  -4.1255  -2.2495   0.7829
 WIN  H1FA  H  HCH3  0   0.235  -5.2491  -1.1976  -0.0635
 WIN  H1FB  H  HCH3  0   0.231  -3.9326  -1.9351  -0.9289
 WIN  H1P   H  HCH2  0   0.282  -3.6228  -0.5512   2.5231
 WIN  H1PA  H  HCH2  0   0.284  -3.0996   1.0660   2.0737
 WIN  H1C   H  HCH3  0   0.264  -6.5465   2.6297  -1.4992
 WIN  H1CA  H  HCH3  0   0.253  -4.9078   2.8895  -2.0934
 WIN  H2H   H  HCH1  0   0.268  -2.9745   1.7388  -0.3318
 WIN  H1Q   H  HCH2  0   0.266  -3.7744  -0.4019  -2.3579
 WIN  H1QA  H  HCH2  0   0.278  -3.4424   1.2614  -2.7592
 WIN  H2G   H  HCH1  0   0.277  -1.4957  -0.2316  -3.0939
 WIN  H35   H  HOH1  0   0.462  -7.2459   1.7106   1.6796
 WIN  H36   H  HCH3  0   0.256  -5.7736   1.4342  -2.5357

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
 WIN  C1D  C2C   single  1.530  0.020  1.530
 WIN  C1D  H1D   single  0.970  0.020  1.090
 WIN  C1D  H1DA  single  0.970  0.020  1.090
 WIN  C1D  H1DB  single  0.970  0.020  1.090
 WIN  C2C  C1V   single  1.509  0.020  1.509
 WIN  C2C  H2C   single  0.970  0.020  1.090
 WIN  C1E  C2C   single  1.530  0.020  1.530
 WIN  C1E  H1E   single  0.970  0.020  1.090
 WIN  C1E  H1EA  single  0.970  0.020  1.090
 WIN  C1E  H1EB  single  0.970  0.020  1.090
 WIN  C1V  C1B   single  1.499  0.020  1.499
 WIN  C1B  H1B   single  0.970  0.020  1.090
 WIN  C1B  H1BA  single  0.970  0.020  1.090
 WIN  C1B  H1BB  single  0.970  0.020  1.090
 WIN  C1N  C1V   double  1.343  0.020  1.343
 WIN  C1N  C1W   single  1.463  0.020  1.463
 WIN  C1N  H1N   single  0.930  0.020  1.080
 WIN  C1W  O1T   single  1.346  0.020  1.346
 WIN  O1G  C1W   double  1.206  0.020  1.206
 WIN  O1T  C2F   single  1.409  0.020  1.409
 WIN  C2F  C1Z   single  1.517  0.020  1.517
 WIN  C2F  C2K   single  1.506  0.020  1.506
 WIN  C2F  H2F   single  0.970  0.020  1.090
 WIN  C2K  C2M   single  1.529  0.020  1.529
 WIN  C2K  H2K   single  0.970  0.020  1.090
 WIN  C2M  C1O   single  1.536  0.020  1.536
 WIN  C2M  C2G   single  1.525  0.020  1.525
 WIN  C1O  H1O   single  0.970  0.020  1.090
 WIN  C1O  H1OA  single  0.970  0.020  1.090
 WIN  O1S  C1O   single  1.430  0.020  1.430
 WIN  C2L  C2K   single  1.524  0.020  1.524
 WIN  C2L  O1S   single  1.415  0.020  1.415
 WIN  C2A  C2L   single  1.532  0.020  1.532
 WIN  C2A  O1J   double  1.204  0.020  1.204
 WIN  O1R  C2A   single  1.315  0.020  1.315
 WIN  C1A  O1R   single  1.429  0.020  1.429
 WIN  C1A  H1A   single  0.970  0.020  1.090
 WIN  C1A  H1AA  single  0.970  0.020  1.090
 WIN  C1A  H1AB  single  0.970  0.020  1.090
 WIN  C2E  C2L   single  1.532  0.020  1.532
 WIN  C2E  C2D   single  1.551  0.020  1.551
 WIN  C2E  H2E   single  0.970  0.020  1.090
 WIN  O1M  C2E   single  1.403  0.020  1.403
 WIN  O1M  HO1M  single  0.850  0.020  0.980
 WIN  C2D  O1L   single  1.405  0.020  1.405
 WIN  C2D  C2J   single  1.540  0.020  1.540
 WIN  C2D  H2D   single  0.970  0.020  1.090
 WIN  O1L  HO1L  single  0.850  0.020  0.980
 WIN  C2J  C2M   single  1.546  0.020  1.546
 WIN  C2J  C2I   single  1.557  0.020  1.557
 WIN  C2J  H2J   single  0.970  0.020  1.090
 WIN  C2I  C2H   single  1.547  0.020  1.547
 WIN  C2I  C1F   single  1.537  0.020  1.537
 WIN  C1F  H1F   single  0.970  0.020  1.090
 WIN  C1F  H1FA  single  0.970  0.020  1.090
 WIN  C1F  H1FB  single  0.970  0.020  1.090
 WIN  C1P  C2I   single  1.531  0.020  1.531
 WIN  C1P  C1X   single  1.499  0.020  1.499
 WIN  C1P  H1P   single  0.970  0.020  1.090
 WIN  C1P  H1PA  single  0.970  0.020  1.090
 WIN  C1X  C2B   single  1.469  0.020  1.469
 WIN  O1H  C1X   double  1.220  0.020  1.220
 WIN  C2B  C1Y   double  1.343  0.020  1.343
 WIN  C2B  O1K   single  1.352  0.020  1.352
 WIN  C1Y  C1C   single  1.494  0.020  1.494
 WIN  C1C  H1C   single  0.970  0.020  1.090
 WIN  C1C  H1CA  single  0.970  0.020  1.090
 WIN  C2H  C1Y   single  1.512  0.020  1.512
 WIN  C2H  C1Q   single  1.529  0.020  1.529
 WIN  C2H  H2H   single  0.970  0.020  1.090
 WIN  C1Q  H1Q   single  0.970  0.020  1.090
 WIN  C1Q  H1QA  single  0.970  0.020  1.090
 WIN  C2G  C1Q   single  1.514  0.020  1.514
 WIN  C2G  H2G   single  0.970  0.020  1.090
 WIN  O1U  C2G   single  1.456  0.020  1.456
 WIN  C1Z  O1U   single  1.327  0.020  1.327
 WIN  O1I  C1Z   double  1.200  0.020  1.200
 WIN  O1K  H35   single  0.850  0.020  0.980
 WIN  C1C  H36   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
 WIN  H1DB  C1D  H1DA  107.45  3.000
 WIN  H1DB  C1D  H1D   107.84  3.000
 WIN  H1DA  C1D  H1D   107.93  3.000
 WIN  H1DB  C1D  C2C   109.96  3.000
 WIN  H1DA  C1D  C2C   112.12  3.000
 WIN  H1D   C1D  C2C   111.36  3.000
 WIN  H2C   C2C  C1V   107.81  3.000
 WIN  H2C   C2C  C1E   107.67  3.000
 WIN  C1V   C2C  C1E   110.76  3.000
 WIN  C1E   C2C  C1D   111.34  3.000
 WIN  H2C   C2C  C1D   107.75  3.000
 WIN  C1V   C2C  C1D   111.32  3.000
 WIN  H1EB  C1E  H1EA  107.69  3.000
 WIN  H1EB  C1E  H1E   107.63  3.000
 WIN  H1EA  C1E  H1E   107.97  3.000
 WIN  H1EB  C1E  C2C   110.08  3.000
 WIN  H1EA  C1E  C2C   111.35  3.000
 WIN  H1E   C1E  C2C   111.95  3.000
 WIN  C1N   C1V  C1B   124.43  3.000
 WIN  C1N   C1V  C2C   118.52  3.000
 WIN  C1B   C1V  C2C   117.04  3.000
 WIN  H1BB  C1B  H1BA  107.61  3.000
 WIN  H1BB  C1B  H1B   107.95  3.000
 WIN  H1BA  C1B  H1B   106.83  3.000
 WIN  H1BB  C1B  C1V   111.40  3.000
 WIN  H1BA  C1B  C1V   111.26  3.000
 WIN  H1B   C1B  C1V   111.57  3.000
 WIN  H1N   C1N  C1W   115.68  3.000
 WIN  H1N   C1N  C1V   118.93  3.000
 WIN  C1W   C1N  C1V   125.37  3.000
 WIN  O1T   C1W  O1G   123.08  3.000
 WIN  O1G   C1W  C1N   127.71  3.000
 WIN  O1T   C1W  C1N   109.21  3.000
 WIN  C2F   O1T  C1W   119.89  3.000
 WIN  H2F   C2F  C1Z   106.82  3.000
 WIN  H2F   C2F  C2K   113.05  3.000
 WIN  C1Z   C2F  C2K   108.92  3.000
 WIN  H2F   C2F  O1T   110.59  3.000
 WIN  C2K   C2F  O1T   107.24  3.000
 WIN  C1Z   C2F  O1T   110.22  3.000
 WIN  H2K   C2K  C2L   106.35  3.000
 WIN  C2L   C2K  C2M    99.96  3.000
 WIN  H2K   C2K  C2M   107.34  3.000
 WIN  C2L   C2K  C2F   122.06  3.000
 WIN  H2K   C2K  C2F   106.69  3.000
 WIN  C2M   C2K  C2F   113.51  3.000
 WIN  C2G   C2M  C2J   112.89  3.000
 WIN  C2J   C2M  C1O   113.27  3.000
 WIN  C2G   C2M  C1O   114.85  3.000
 WIN  C2J   C2M  C2K   110.78  3.000
 WIN  C2G   C2M  C2K   106.93  3.000
 WIN  C1O   C2M  C2K    96.73  3.000
 WIN  H1OA  C1O  H1O   108.34  3.000
 WIN  H1OA  C1O  O1S   109.59  3.000
 WIN  H1O   C1O  O1S   108.42  3.000
 WIN  O1S   C1O  C2M   105.30  3.000
 WIN  H1OA  C1O  C2M   110.11  3.000
 WIN  H1O   C1O  C2M   114.97  3.000
 WIN  C2L   O1S  C1O   110.15  3.000
 WIN  C2E   C2L  C2A   115.69  3.000
 WIN  C2E   C2L  O1S   108.78  3.000
 WIN  C2A   C2L  O1S   106.30  3.000
 WIN  C2E   C2L  C2K   112.18  3.000
 WIN  C2A   C2L  C2K   111.08  3.000
 WIN  O1S   C2L  C2K   101.67  3.000
 WIN  O1R   C2A  O1J   124.25  3.000
 WIN  O1R   C2A  C2L   113.83  3.000
 WIN  O1J   C2A  C2L   121.90  3.000
 WIN  C1A   O1R  C2A   117.61  3.000
 WIN  H1AB  C1A  H1AA  109.44  3.000
 WIN  H1AB  C1A  H1A   109.56  3.000
 WIN  H1AA  C1A  H1A   109.35  3.000
 WIN  H1AB  C1A  O1R   105.89  3.000
 WIN  H1AA  C1A  O1R   111.00  3.000
 WIN  H1A   C1A  O1R   111.52  3.000
 WIN  H2E   C2E  C2D   106.85  3.000
 WIN  H2E   C2E  O1M   110.73  3.000
 WIN  C2D   C2E  O1M   111.71  3.000
 WIN  O1M   C2E  C2L   107.71  3.000
 WIN  H2E   C2E  C2L   108.54  3.000
 WIN  C2D   C2E  C2L   111.29  3.000
 WIN  HO1M  O1M  C2E   108.88  3.000
 WIN  H2D   C2D  C2J   107.19  3.000
 WIN  H2D   C2D  O1L   109.59  3.000
 WIN  C2J   C2D  O1L   110.68  3.000
 WIN  H2D   C2D  C2E   105.59  3.000
 WIN  C2J   C2D  C2E   112.65  3.000
 WIN  O1L   C2D  C2E   110.91  3.000
 WIN  HO1L  O1L  C2D   108.39  3.000
 WIN  H2J   C2J  C2I   102.34  3.000
 WIN  H2J   C2J  C2D   103.59  3.000
 WIN  C2I   C2J  C2D   116.24  3.000
 WIN  H2J   C2J  C2M   106.42  3.000
 WIN  C2I   C2J  C2M   114.15  3.000
 WIN  C2D   C2J  C2M   112.42  3.000
 WIN  C2H   C2I  C1P   107.44  3.000
 WIN  C1P   C2I  C1F   108.38  3.000
 WIN  C2H   C2I  C1F   110.08  3.000
 WIN  C1P   C2I  C2J   108.26  3.000
 WIN  C1F   C2I  C2J   116.01  3.000
 WIN  C2H   C2I  C2J   106.35  3.000
 WIN  H1FB  C1F  H1FA  106.11  3.000
 WIN  H1FB  C1F  H1F   107.47  3.000
 WIN  H1FA  C1F  H1F   107.74  3.000
 WIN  H1FB  C1F  C2I   113.41  3.000
 WIN  H1FA  C1F  C2I   110.44  3.000
 WIN  H1F   C1F  C2I   111.37  3.000
 WIN  H1PA  C1P  H1P   106.77  3.000
 WIN  H1PA  C1P  C1X   106.52  3.000
 WIN  H1P   C1P  C1X   108.47  3.000
 WIN  H1PA  C1P  C2I   109.79  3.000
 WIN  H1P   C1P  C2I   111.87  3.000
 WIN  C1X   C1P  C2I   113.10  3.000
 WIN  C2B   C1X  O1H   119.21  3.000
 WIN  O1H   C1X  C1P   122.64  3.000
 WIN  C2B   C1X  C1P   118.09  3.000
 WIN  C1Y   C2B  O1K   122.39  3.000
 WIN  O1K   C2B  C1X   115.45  3.000
 WIN  C1Y   C2B  C1X   122.15  3.000
 WIN  H35   O1K  C2B   107.69  3.000
 WIN  C2H   C1Y  C1C   118.28  3.000
 WIN  C2H   C1Y  C2B   120.46  3.000
 WIN  C1C   C1Y  C2B   121.17  3.000
 WIN  H36   C1C  H1CA  106.45  3.000
 WIN  H36   C1C  H1C   107.82  3.000
 WIN  H1CA  C1C  H1C   107.93  3.000
 WIN  H36   C1C  C1Y   111.02  3.000
 WIN  H1CA  C1C  C1Y   110.75  3.000
 WIN  H1C   C1C  C1Y   112.60  3.000
 WIN  H2H   C2H  C1Q   106.95  3.000
 WIN  H2H   C2H  C1Y   105.03  3.000
 WIN  C1Q   C2H  C1Y   113.64  3.000
 WIN  H2H   C2H  C2I   107.21  3.000
 WIN  C1Q   C2H  C2I   110.01  3.000
 WIN  C1Y   C2H  C2I   113.47  3.000
 WIN  H1QA  C1Q  H1Q   105.97  3.000
 WIN  H1QA  C1Q  C2G   107.90  3.000
 WIN  H1Q   C1Q  C2G   108.74  3.000
 WIN  C2G   C1Q  C2H   111.14  3.000
 WIN  H1QA  C1Q  C2H   111.64  3.000
 WIN  H1Q   C1Q  C2H   111.24  3.000
 WIN  H2G   C2G  O1U   105.50  3.000
 WIN  O1U   C2G  C1Q   105.00  3.000
 WIN  H2G   C2G  C1Q   109.74  3.000
 WIN  O1U   C2G  C2M   112.31  3.000
 WIN  H2G   C2G  C2M   108.80  3.000
 WIN  C1Q   C2G  C2M   115.04  3.000
 WIN  C1Z   O1U  C2G   126.97  3.000
 WIN  O1I   C1Z  O1U   119.65  3.000
 WIN  O1I   C1Z  C2F   122.81  3.000
 WIN  O1U   C1Z  C2F   117.41  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
 WIN  Var_01  C2B  C1X  C1P  C2I   -30.85  30.0  1
 WIN  Var_02  C1Y  C2B  C1X  C1P     2.18  30.0  1
 WIN  Var_03  C2H  C1Y  C2B  C1X    -0.31  30.0  1
 WIN  Var_04  O1I  C1Z  O1U  C2G   160.35  30.0  1
 WIN  Var_05  H1C  C1C  C1Y  C2B     6.12  30.0  3
 WIN  Var_06  C1W  C1N  C1V  C2C   177.77   0.0  2
 WIN  Var_07  C1B  C1V  C2C  C1D   -62.97  30.0  3
 WIN  Var_08  O1T  C1W  C1N  C1V  -176.82  30.0  2
 WIN  Var_09  H1E  C1E  C2C  C1D    62.39  30.0  3
 WIN  Var_10  H1B  C1B  C1V  C2C   123.10  30.0  3
 WIN  Var_11  H1D  C1D  C2C  C1E   177.32  30.0  3
 WIN  Var_12  H1A  C1A  O1R  C2A   -58.81  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
 WIN  chir_01  C2F  O1T  C1Z  C2K  negativ
 WIN  chir_02  C2K  C2F  C2M  C2L  positiv
 WIN  chir_03  C2M  C2G  C2J  C2K  positiv
 WIN  chir_04  C2L  C2K  C2A  C2E  negativ
 WIN  chir_05  C2E  O1M  C2L  C2D  positiv
 WIN  chir_06  C2D  O1L  C2E  C2J  negativ
 WIN  chir_07  C2J  C2I  C2M  C2D  positiv
 WIN  chir_08  C2I  C1P  C2H  C2J  negativ
 WIN  chir_09  C2H  C2I  C1Y  C1Q  positiv
 WIN  chir_10  C2G  O1U  C2M  C1Q  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
 WIN  plan-1  C1P  0.020
 WIN  plan-1  C1X  0.020
 WIN  plan-1  O1H  0.020
 WIN  plan-1  C2B  0.020
 WIN  plan-2  C2F  0.020
 WIN  plan-2  O1U  0.020
 WIN  plan-2  C1Z  0.020
 WIN  plan-2  O1I  0.020
 WIN  plan-3  C2C  0.020
 WIN  plan-3  C1V  0.020
 WIN  plan-3  C1B  0.020
 WIN  plan-3  C1N  0.020
 WIN  plan-3  C1W  0.020
 WIN  plan-3  H1N  0.020
 WIN  plan-4  C1N  0.020
 WIN  plan-4  C1W  0.020
 WIN  plan-4  O1G  0.020
 WIN  plan-4  O1T  0.020
 WIN  plan-5  C2L  0.020
 WIN  plan-5  C2A  0.020
 WIN  plan-5  O1J  0.020
 WIN  plan-5  O1R  0.020

