# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 18:23:38 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: (1S,2S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-2-methyl-9,10-secoandrosta-5,7,10-triene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1[C@H](O)CC(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]4(C)C[C@@H](CO4)CC(C)(C)O)\C(=C)[C@H]1O
#
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
 2MV  2MV  (1S,2S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-2-methyl-9,10-secoandrosta-5,7,10-triene-1,3-diol  ligand  79  33  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2MV
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
 2MV  O26   O  OH1   0  -0.670  -6.7227   2.9332   0.7364
 2MV  C26   C  CT    0   0.203  -7.4658   1.9655   0.0070
 2MV  C27   C  CH3   0  -0.681  -8.3934   1.1953   0.9460
 2MV  C28   C  CH3   0  -0.667  -8.2950   2.6602  -1.0743
 2MV  C25   C  CH2   0  -0.416  -6.4476   1.0393  -0.6622
 2MV  C23   C  CH1   0  -0.313  -5.5227   0.2465   0.2539
 2MV  C22   C  CH2   0  -0.464  -4.6292  -0.7238  -0.5142
 2MV  C24   C  CH2   0  -0.118  -4.4707   1.0657   0.9974
 2MV  O20   O  O2    0  -0.514  -3.3684   0.2051   1.2283
 2MV  C20   C  CT    0   0.248  -3.4646  -0.9904   0.4529
 2MV  C21   C  CH3   0  -0.684  -3.8325  -2.1409   1.3898
 2MV  C17   C  CH1   0  -0.186  -2.1607  -1.2535  -0.3181
 2MV  C13   C  CT    0  -0.072  -0.8602  -1.6454   0.4298
 2MV  C18   C  CH3   0  -0.655  -0.5353  -0.6876   1.5790
 2MV  C12   C  CH2   0  -0.418  -0.7744  -3.0997   0.9029
 2MV  C11   C  CH2   0  -0.436   0.6488  -3.4853   1.3075
 2MV  C9    C  CH2   0  -0.504   1.6809  -3.1903   0.2142
 2MV  C16   C  CH2   0  -0.444  -1.7328  -0.0714  -1.2268
 2MV  C15   C  CH2   0  -0.454  -0.1960  -0.1238  -1.3313
 2MV  C14   C  CH1   0  -0.242   0.1547  -1.4748  -0.7293
 2MV  C8    C  C     0   0.154   1.5596  -1.7908  -0.3252
 2MV  C7    C  C1    0  -0.366   2.5755  -0.9289  -0.4910
 2MV  C6    C  C1    0  -0.307   3.9585  -1.1524  -0.1138
 2MV  C5    C  C     0   0.110   5.0127  -0.3951  -0.4623
 2MV  C10   C  C     0   0.075   4.9540   0.7717  -1.3601
 2MV  C19   C  C2    0  -0.588   4.4019   0.7562  -2.5724
 2MV  C1    C  CH1   0  -0.013   5.6146   2.0160  -0.8152
 2MV  O1    O  OH1   0  -0.665   4.8709   2.5180   0.2782
 2MV  C4    C  CH2   0  -0.536   6.3953  -0.6745   0.0583
 2MV  C3    C  CH1   0   0.093   7.0406   0.5722   0.6685
 2MV  O3    O  OH1   0  -0.675   8.3807   0.3156   1.0341
 2MV  C2    C  CH1   0  -0.291   7.0381   1.7279  -0.3316
 2MV  C29   C  CH3   0  -0.658   7.7035   2.9838   0.2227
 2MV  HO26  H  HOH1  0   0.442  -7.3458   3.5088   1.1928
 2MV  H27   H  HCH3  0   0.228  -9.1480   1.8601   1.3738
 2MV  H27A  H  HCH3  0   0.223  -8.9226   0.4028   0.4142
 2MV  H27B  H  HCH3  0   0.235  -7.8463   0.7412   1.7729
 2MV  H28   H  HCH3  0   0.229  -7.6546   3.2212  -1.7574
 2MV  H28A  H  HCH3  0   0.222  -8.8641   1.9395  -1.6627
 2MV  H28B  H  HCH3  0   0.227  -9.0093   3.3574  -0.6287
 2MV  H25   H  HCH2  0   0.232  -7.0046   0.3321  -1.2849
 2MV  H25A  H  HCH2  0   0.222  -5.8337   1.6316  -1.3522
 2MV  H23   H  HCH1  0   0.239  -6.1223  -0.3186   0.9752
 2MV  H22   H  HCH2  0   0.246  -5.1418  -1.6427  -0.8039
 2MV  H22A  H  HCH2  0   0.240  -4.2809  -0.2423  -1.4327
 2MV  H24   H  HCH2  0   0.186  -4.1569   1.9237   0.3881
 2MV  H24A  H  HCH2  0   0.212  -4.8271   1.4532   1.9533
 2MV  H21   H  HCH3  0   0.219  -3.7998  -3.1003   0.8717
 2MV  H21A  H  HCH3  0   0.234  -3.1594  -2.1962   2.2444
 2MV  H21B  H  HCH3  0   0.235  -4.8439  -2.0106   1.7807
 2MV  H17   H  HCH1  0   0.219  -2.3873  -2.1057  -0.9734
 2MV  H18   H  HCH3  0   0.225  -1.1991  -0.8545   2.4278
 2MV  H18A  H  HCH3  0   0.223   0.4880  -0.8244   1.9306
 2MV  H18B  H  HCH3  0   0.230  -0.6399   0.3582   1.2927
 2MV  H12   H  HCH2  0   0.232  -1.4455  -3.2885   1.7416
 2MV  H12A  H  HCH2  0   0.211  -1.1091  -3.7537   0.0887
 2MV  H11   H  HCH2  0   0.222   0.9337  -2.9592   2.2221
 2MV  H11A  H  HCH2  0   0.233   0.6818  -4.5497   1.5515
 2MV  H9    H  HCH2  0   0.243   2.6832  -3.4055   0.5850
 2MV  H9A   H  HCH2  0   0.232   1.5116  -3.8848  -0.6184
 2MV  H16   H  HCH2  0   0.228  -2.1915  -0.1565  -2.2122
 2MV  H16A  H  HCH2  0   0.232  -2.0587   0.8836  -0.8126
 2MV  H15   H  HCH2  0   0.233   0.1568  -0.0217  -2.3589
 2MV  H15A  H  HCH2  0   0.221   0.2583   0.6891  -0.7605
 2MV  H14   H  HCH1  0   0.230  -0.1206  -2.2411  -1.4725
 2MV  H7    H  H     0   0.233   2.3546   0.0313  -0.9451
 2MV  H6    H  H     0   0.234   4.1647  -1.9925   0.5424
 2MV  H19   H  H     0   0.244   3.9430  -0.1342  -2.9823
 2MV  H19A  H  H     0   0.244   4.4070   1.6383  -3.2015
 2MV  H1    H  HCH1  0   0.220   5.6742   2.7637  -1.6192
 2MV  HO1   H  HOH1  0   0.450   3.9714   2.6822  -0.0217
 2MV  H4    H  HCH2  0   0.245   6.3669  -1.4804   0.7968
 2MV  H4A   H  HCH2  0   0.236   7.0340  -1.0118  -0.7678
 2MV  H3    H  HCH1  0   0.202   6.4568   0.8711   1.5506
 2MV  HO3   H  HOH1  0   0.449   8.3795  -0.3459   1.7328
 2MV  H2    H  HCH1  0   0.236   7.5964   1.4000  -1.2183
 2MV  H29   H  HCH3  0   0.222   7.2304   3.3102   1.1491
 2MV  H29A  H  HCH3  0   0.233   8.7594   2.8153   0.4274
 2MV  H29B  H  HCH3  0   0.224   7.6382   3.8041  -0.4944

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
 2MV  O26  C26   single  1.422  0.020  1.422
 2MV  C26  C27   single  1.528  0.020  1.528
 2MV  C26  C28   single  1.530  0.020  1.530
 2MV  C26  C25   single  1.530  0.020  1.530
 2MV  C25  C23   single  1.524  0.020  1.524
 2MV  C23  C22   single  1.526  0.020  1.526
 2MV  C23  C24   single  1.527  0.020  1.527
 2MV  C22  C20   single  1.537  0.020  1.537
 2MV  C24  O20   single  1.417  0.020  1.417
 2MV  O20  C20   single  1.428  0.020  1.428
 2MV  C20  C21   single  1.529  0.020  1.529
 2MV  C20  C17   single  1.537  0.020  1.537
 2MV  C17  C13   single  1.551  0.020  1.551
 2MV  C17  C16   single  1.551  0.020  1.551
 2MV  C13  C18   single  1.531  0.020  1.531
 2MV  C13  C12   single  1.532  0.020  1.532
 2MV  C13  C14   single  1.550  0.020  1.550
 2MV  C12  C11   single  1.529  0.020  1.529
 2MV  C11  C9    single  1.532  0.020  1.532
 2MV  C9   C8    single  1.505  0.020  1.505
 2MV  C16  C15   single  1.541  0.020  1.541
 2MV  C15  C14   single  1.520  0.020  1.520
 2MV  C14  C8    single  1.496  0.020  1.496
 2MV  C8   C7    double  1.343  0.020  1.343
 2MV  C7   C6    single  1.451  0.020  1.451
 2MV  C6   C5    double  1.344  0.020  1.344
 2MV  C5   C10   single  1.473  0.020  1.473
 2MV  C5   C4    single  1.504  0.020  1.504
 2MV  C10  C19   double  1.332  0.020  1.332
 2MV  C10  C1    single  1.511  0.020  1.511
 2MV  C1   O1    single  1.414  0.020  1.414
 2MV  C1   C2    single  1.531  0.020  1.531
 2MV  C4   C3    single  1.531  0.020  1.531
 2MV  C3   O3    single  1.413  0.020  1.413
 2MV  C3   C2    single  1.528  0.020  1.528
 2MV  C2   C29   single  1.526  0.020  1.526
 2MV  O26  HO26  single  0.850  0.020  0.980
 2MV  C27  H27   single  0.970  0.020  1.090
 2MV  C27  H27A  single  0.970  0.020  1.090
 2MV  C27  H27B  single  0.970  0.020  1.090
 2MV  C28  H28   single  0.970  0.020  1.090
 2MV  C28  H28A  single  0.970  0.020  1.090
 2MV  C28  H28B  single  0.970  0.020  1.090
 2MV  C25  H25   single  0.970  0.020  1.090
 2MV  C25  H25A  single  0.970  0.020  1.090
 2MV  C23  H23   single  0.970  0.020  1.090
 2MV  C22  H22   single  0.970  0.020  1.090
 2MV  C22  H22A  single  0.970  0.020  1.090
 2MV  C24  H24   single  0.970  0.020  1.090
 2MV  C24  H24A  single  0.970  0.020  1.090
 2MV  C21  H21   single  0.970  0.020  1.090
 2MV  C21  H21A  single  0.970  0.020  1.090
 2MV  C21  H21B  single  0.970  0.020  1.090
 2MV  C17  H17   single  0.970  0.020  1.090
 2MV  C18  H18   single  0.970  0.020  1.090
 2MV  C18  H18A  single  0.970  0.020  1.090
 2MV  C18  H18B  single  0.970  0.020  1.090
 2MV  C12  H12   single  0.970  0.020  1.090
 2MV  C12  H12A  single  0.970  0.020  1.090
 2MV  C11  H11   single  0.970  0.020  1.090
 2MV  C11  H11A  single  0.970  0.020  1.090
 2MV  C9   H9    single  0.970  0.020  1.090
 2MV  C9   H9A   single  0.970  0.020  1.090
 2MV  C16  H16   single  0.970  0.020  1.090
 2MV  C16  H16A  single  0.970  0.020  1.090
 2MV  C15  H15   single  0.970  0.020  1.090
 2MV  C15  H15A  single  0.970  0.020  1.090
 2MV  C14  H14   single  0.970  0.020  1.090
 2MV  C7   H7    single  0.930  0.020  1.080
 2MV  C6   H6    single  0.930  0.020  1.080
 2MV  C19  H19   single  0.930  0.020  1.080
 2MV  C19  H19A  single  0.930  0.020  1.080
 2MV  C1   H1    single  0.970  0.020  1.090
 2MV  O1   HO1   single  0.850  0.020  0.980
 2MV  C4   H4    single  0.970  0.020  1.090
 2MV  C4   H4A   single  0.970  0.020  1.090
 2MV  C3   H3    single  0.970  0.020  1.090
 2MV  O3   HO3   single  0.850  0.020  0.980
 2MV  C2   H2    single  0.970  0.020  1.090
 2MV  C29  H29   single  0.970  0.020  1.090
 2MV  C29  H29A  single  0.970  0.020  1.090
 2MV  C29  H29B  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
 2MV  HO26  O26  C26   108.17  3.000
 2MV  C25   C26  C28   109.05  3.000
 2MV  C25   C26  C27   111.56  3.000
 2MV  C28   C26  C27   109.52  3.000
 2MV  C25   C26  O26   106.77  3.000
 2MV  C28   C26  O26   109.69  3.000
 2MV  C27   C26  O26   110.19  3.000
 2MV  H27B  C27  H27A  108.08  3.000
 2MV  H27B  C27  H27   107.63  3.000
 2MV  H27A  C27  H27   107.32  3.000
 2MV  H27B  C27  C26   111.79  3.000
 2MV  H27A  C27  C26   111.16  3.000
 2MV  H27   C27  C26   110.67  3.000
 2MV  H28B  C28  H28A  107.48  3.000
 2MV  H28B  C28  H28   108.10  3.000
 2MV  H28A  C28  H28   107.95  3.000
 2MV  H28B  C28  C26   110.84  3.000
 2MV  H28A  C28  C26   111.35  3.000
 2MV  H28   C28  C26   110.96  3.000
 2MV  H25A  C25  H25   106.01  3.000
 2MV  H25A  C25  C23   108.62  3.000
 2MV  H25   C25  C23   108.34  3.000
 2MV  H25A  C25  C26   108.70  3.000
 2MV  H25   C25  C26   107.53  3.000
 2MV  C23   C25  C26   117.11  3.000
 2MV  H23   C23  C24   109.47  3.000
 2MV  H23   C23  C22   108.90  3.000
 2MV  C24   C23  C22   100.53  3.000
 2MV  H23   C23  C25   109.40  3.000
 2MV  C24   C23  C25   115.58  3.000
 2MV  C22   C23  C25   112.55  3.000
 2MV  H22A  C22  H22   107.29  3.000
 2MV  H22A  C22  C20   111.31  3.000
 2MV  H22   C22  C20   112.14  3.000
 2MV  H22A  C22  C23   109.21  3.000
 2MV  H22   C22  C23   113.19  3.000
 2MV  C20   C22  C23   103.72  3.000
 2MV  H24A  C24  H24   107.58  3.000
 2MV  H24A  C24  O20   109.08  3.000
 2MV  H24   C24  O20   110.03  3.000
 2MV  H24A  C24  C23   113.09  3.000
 2MV  H24   C24  C23   110.24  3.000
 2MV  O20   C24  C23   106.82  3.000
 2MV  C20   O20  C24   111.56  3.000
 2MV  C17   C20  C21   112.50  3.000
 2MV  C17   C20  O20   111.00  3.000
 2MV  C21   C20  O20   108.27  3.000
 2MV  C17   C20  C22   110.90  3.000
 2MV  C21   C20  C22   109.50  3.000
 2MV  O20   C20  C22   104.32  3.000
 2MV  H21B  C21  H21A  107.30  3.000
 2MV  H21B  C21  H21   107.62  3.000
 2MV  H21A  C21  H21   108.02  3.000
 2MV  H21B  C21  C20   110.64  3.000
 2MV  H21A  C21  C20   111.74  3.000
 2MV  H21   C21  C20   111.32  3.000
 2MV  H17   C17  C16   107.37  3.000
 2MV  H17   C17  C13   105.34  3.000
 2MV  C16   C17  C13   104.11  3.000
 2MV  H17   C17  C20   104.89  3.000
 2MV  C16   C17  C20   113.41  3.000
 2MV  C13   C17  C20   120.84  3.000
 2MV  C14   C13  C12   107.38  3.000
 2MV  C14   C13  C18   110.70  3.000
 2MV  C12   C13  C18   110.50  3.000
 2MV  C14   C13  C17    99.25  3.000
 2MV  C12   C13  C17   115.85  3.000
 2MV  C18   C13  C17   112.46  3.000
 2MV  H18B  C18  H18A  107.17  3.000
 2MV  H18B  C18  H18   107.04  3.000
 2MV  H18A  C18  H18   107.52  3.000
 2MV  H18B  C18  C13   112.52  3.000
 2MV  H18A  C18  C13   111.26  3.000
 2MV  H18   C18  C13   111.06  3.000
 2MV  H12A  C12  H12   106.26  3.000
 2MV  H12A  C12  C11   109.28  3.000
 2MV  H12   C12  C11   109.00  3.000
 2MV  H12A  C12  C13   108.65  3.000
 2MV  H12   C12  C13   111.55  3.000
 2MV  C11   C12  C13   111.92  3.000
 2MV  H11A  C11  H11   105.92  3.000
 2MV  H11A  C11  C9    109.06  3.000
 2MV  H11   C11  C9    109.20  3.000
 2MV  H11A  C11  C12   109.44  3.000
 2MV  H11   C11  C12   110.04  3.000
 2MV  C9    C11  C12   112.93  3.000
 2MV  H9A   C9   H9    105.96  3.000
 2MV  H9A   C9   C8    107.71  3.000
 2MV  H9    C9   C8    112.31  3.000
 2MV  H9A   C9   C11   108.40  3.000
 2MV  H9    C9   C11   109.79  3.000
 2MV  C8    C9   C11   112.37  3.000
 2MV  H16A  C16  H16   106.61  3.000
 2MV  H16A  C16  C15   110.70  3.000
 2MV  H16   C16  C15   110.83  3.000
 2MV  H16A  C16  C17   111.24  3.000
 2MV  H16   C16  C17   110.73  3.000
 2MV  C15   C16  C17   106.79  3.000
 2MV  H15A  C15  H15   106.74  3.000
 2MV  H15A  C15  C14   111.01  3.000
 2MV  H15   C15  C14   112.42  3.000
 2MV  H15A  C15  C16   110.73  3.000
 2MV  H15   C15  C16   112.52  3.000
 2MV  C14   C15  C16   103.50  3.000
 2MV  H14   C14  C8    105.65  3.000
 2MV  H14   C14  C15   107.05  3.000
 2MV  C8    C14  C15   120.77  3.000
 2MV  H14   C14  C13   105.31  3.000
 2MV  C8    C14  C13   112.94  3.000
 2MV  C15   C14  C13   104.05  3.000
 2MV  C7    C8   C14   122.80  3.000
 2MV  C7    C8   C9    125.48  3.000
 2MV  C14   C8   C9    111.66  3.000
 2MV  H7    C7   C6    116.06  3.000
 2MV  H7    C7   C8    117.76  3.000
 2MV  C6    C7   C8    126.18  3.000
 2MV  H6    C6   C5    116.34  3.000
 2MV  H6    C6   C7    117.22  3.000
 2MV  C5    C6   C7    126.40  3.000
 2MV  C4    C5   C10   113.25  3.000
 2MV  C4    C5   C6    121.79  3.000
 2MV  C10   C5   C6    124.96  3.000
 2MV  C1    C10  C19   121.27  3.000
 2MV  C1    C10  C5    114.53  3.000
 2MV  C19   C10  C5    124.18  3.000
 2MV  H19A  C19  H19   116.86  3.000
 2MV  H19A  C19  C10   121.13  3.000
 2MV  H19   C19  C10   122.00  3.000
 2MV  H1    C1   C2    107.97  3.000
 2MV  H1    C1   O1    110.64  3.000
 2MV  C2    C1   O1    108.15  3.000
 2MV  H1    C1   C10   108.67  3.000
 2MV  C2    C1   C10   111.44  3.000
 2MV  O1    C1   C10   109.96  3.000
 2MV  HO1   O1   C1    108.12  3.000
 2MV  H4A   C4   H4    107.27  3.000
 2MV  H4A   C4   C3    107.76  3.000
 2MV  H4    C4   C3    110.00  3.000
 2MV  H4A   C4   C5    109.37  3.000
 2MV  H4    C4   C5    110.30  3.000
 2MV  C3    C4   C5    111.98  3.000
 2MV  H3    C3   C2    108.58  3.000
 2MV  H3    C3   O3    110.22  3.000
 2MV  C2    C3   O3    107.95  3.000
 2MV  H3    C3   C4    108.51  3.000
 2MV  C2    C3   C4    110.75  3.000
 2MV  O3    C3   C4    110.81  3.000
 2MV  HO3   O3   C3    108.16  3.000
 2MV  H2    C2   C29   108.51  3.000
 2MV  H2    C2   C3    107.57  3.000
 2MV  C29   C2   C3    112.59  3.000
 2MV  H2    C2   C1    105.90  3.000
 2MV  C29   C2   C1    111.43  3.000
 2MV  C3    C2   C1    110.52  3.000
 2MV  H29B  C29  H29A  107.33  3.000
 2MV  H29B  C29  H29   107.90  3.000
 2MV  H29A  C29  H29   107.90  3.000
 2MV  H29B  C29  C2    110.73  3.000
 2MV  H29A  C29  C2    111.34  3.000
 2MV  H29   C29  C2    111.46  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
 2MV  Var_01  C14  C15  C16  C17    11.24  30.0  1
 2MV  Var_02  C9   C11  C12  C13   -53.28  30.0  1
 2MV  Var_03  C8   C9   C11  C12    49.54  30.0  1
 2MV  Var_04  C14  C8   C9   C11   -51.10  30.0  1
 2MV  Var_05  C3   C4   C5   C10    51.27  30.0  1
 2MV  Var_06  C4   C5   C10  C1    -49.95  30.0  1
 2MV  Var_07  H24  C24  O20  C20  -106.36  30.0  1
 2MV  Var_08  C6   C7   C8   C9     -3.76  30.0  2
 2MV  Var_09  C5   C6   C7   C8    168.66  30.0  2
 2MV  Var_10  C10  C5   C6   C7     -3.43  30.0  2
 2MV  Var_11  H19  C19  C10  C5      0.50  30.0  2
 2MV  Var_12  C23  C25  C26  O26    61.78  30.0  3
 2MV  Var_13  H27  C27  C26  O26    64.65  30.0  3
 2MV  Var_14  H28  C28  C26  O26    58.76  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
 2MV  chir_01  C23  C25  C22  C24  negativ
 2MV  chir_02  C20  C17  O20  C22  negativ
 2MV  chir_03  C17  C16  C13  C20  negativ
 2MV  chir_04  C13  C12  C14  C17  negativ
 2MV  chir_05  C14  C13  C15  C8   negativ
 2MV  chir_06  C1   O1   C10  C2   positiv
 2MV  chir_07  C3   O3   C4   C2   positiv
 2MV  chir_08  C2   C1   C3   C29  positiv

