# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 18:57:44 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C)C
#
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
 MWV  MWV  '(1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate'  ligand  74  36  .  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_MWV
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
 MWV  C01  C  CH3   0  -0.401  -5.2041   5.6998   0.2296
 MWV  C03  C  CH2   0  -0.231  -4.2943   3.5635   0.2993
 MWV  C04  C  C     0   0.541  -3.1373   2.7243  -0.1976
 MWV  C07  C  CT    0   0.237  -2.3069   0.4226   0.0709
 MWV  C08  C  CH2   0  -0.493  -0.9110   0.8248   0.5810
 MWV  C09  C  CH2   0  -0.281   0.1276  -0.2956   0.5948
 MWV  C11  C  CH3   0  -0.542   1.7193   0.8096   2.0129
 MWV  C12  C  CH2   0  -0.253   2.4488  -0.8259   0.4079
 MWV  C13  C  CH2   0  -0.448   3.8762  -0.3159   0.2645
 MWV  C14  C  CH2   0  -0.541   4.7923  -1.4234  -0.2373
 MWV  C15  C  CR5   0   0.475   6.2134  -0.9991  -0.3750
 MWV  C17  C  CR56  0   0.327   8.3884  -1.2159  -0.6601
 MWV  C18  C  CR16  0  -0.309   9.7067  -1.6142  -0.8443
 MWV  C19  C  CR16  0  -0.281  10.6571  -0.6084  -0.9103
 MWV  C20  C  CR16  0  -0.272  10.3023   0.7437  -0.7965
 MWV  C21  C  CR16  0  -0.339   8.9857   1.1305  -0.6125
 MWV  C22  C  CR56  0   0.134   8.0142   0.1333  -0.5429
 MWV  C24  C  CH2   0  -0.490  -2.2498   0.1194  -1.4262
 MWV  C25  C  CH2   0  -0.508  -3.6302  -0.0760  -2.0196
 MWV  C26  C  CR6   0   0.081  -4.3477  -1.1768  -1.2974
 MWV  C27  C  CR6   0   0.126  -3.9707  -1.5419  -0.0033
 MWV  C28  C  CR16  0  -0.291  -4.5685  -2.6788   0.5493
 MWV  C29  C  CR16  0  -0.416  -5.5524  -3.3960  -0.1086
 MWV  C30  C  CR6   0   0.521  -5.9414  -2.9655  -1.3619
 MWV  C32  C  CR16  0  -0.467  -5.3456  -1.8847  -1.9681
 MWV  C33  C  CH1   0  -0.315  -2.9318  -0.7815   0.8215
 MWV  C34  C  CH1   0  -0.226  -3.4961  -0.5240   2.2545
 MWV  C35  C  CH3   0  -0.672  -2.5376   0.1568   3.2283
 MWV  C36  C  CH3   0  -0.645  -4.8711   0.1423   2.3305
 MWV  F31  F  F     0  -0.320  -6.9066  -3.6363  -2.0160
 MWV  N10  N  NT    0  -0.416   1.4841   0.2180   0.7110
 MWV  N16  N  NR15  0  -0.705   7.2119  -1.9072  -0.5472
 MWV  N23  N  N     0  -0.482   6.6531   0.2298  -0.3662
 MWV  O02  O  O2    0  -0.477  -4.1644   4.8547  -0.2004
 MWV  O05  O  O     0  -0.437  -2.2858   3.1262  -0.9451
 MWV  O06  O  O2    0  -0.483  -3.2328   1.5104   0.3161
 MWV  H1   H  HCH3  0   0.210  -6.1850   5.3504  -0.1121
 MWV  H2   H  HCH3  0   0.210  -5.2372   5.7869   1.3217
 MWV  H3   H  HCH3  0   0.240  -5.0232   6.6879  -0.1904
 MWV  H4   H  HCH2  0   0.244  -5.2335   3.0866  -0.0205
 MWV  H5   H  HCH2  0   0.240  -4.2991   3.5421   1.3996
 MWV  H6   H  HCH2  0   0.255  -0.5262   1.6090  -0.0729
 MWV  H7   H  HCH2  0   0.256  -1.0020   1.2651   1.5717
 MWV  H8   H  HCH2  0   0.197  -0.0847  -1.0210   1.3983
 MWV  H9   H  HCH2  0   0.239   0.0742  -0.8555  -0.3420
 MWV  H10  H  HCH3  0   0.192   1.6431   0.0779   2.8336
 MWV  H11  H  HCH3  0   0.242   2.7071   1.2658   2.0607
 MWV  H12  H  HCH3  0   0.241   0.9999   1.6033   2.2088
 MWV  H13  H  HCH2  0   0.227   2.1514  -1.2828  -0.5408
 MWV  H14  H  HCH2  0   0.188   2.4248  -1.6342   1.1610
 MWV  H15  H  HCH2  0   0.232   3.8896   0.5264  -0.4303
 MWV  H16  H  HCH2  0   0.234   4.2579   0.0529   1.2183
 MWV  H17  H  HCH2  0   0.260   4.7480  -2.2843   0.4369
 MWV  H18  H  HCH2  0   0.268   4.4422  -1.7881  -1.2092
 MWV  H19  H  HCR6  0   0.264   9.9821  -2.6569  -0.9341
 MWV  H20  H  HCR6  0   0.253  11.6971  -0.8716  -1.0530
 MWV  H21  H  HCR6  0   0.251  11.0764   1.4976  -0.8538
 MWV  H22  H  HCR6  0   0.251   8.7151   2.1752  -0.5247
 MWV  H23  H  HCH2  0   0.262  -1.7011   0.8953  -1.9579
 MWV  H24  H  HCH2  0   0.251  -4.2145   0.8488  -1.9976
 MWV  H25  H  HCR6  0   0.261  -4.2640  -3.0290   1.5267
 MWV  H26  H  HCR6  0   0.273  -6.0016  -4.2702   0.3439
 MWV  H27  H  HCR6  0   0.268  -5.6341  -1.5966  -2.9721
 MWV  H28  H  HCH1  0   0.271  -2.1068  -1.4874   0.9669
 MWV  H29  H  HCH1  0   0.233  -3.6317  -1.5300   2.6594
 MWV  H30  H  HCH3  0   0.222  -2.4488   1.2284   3.0478
 MWV  H31  H  HCH3  0   0.237  -2.9151   0.0367   4.2454
 MWV  H32  H  HCH3  0   0.227  -1.5384  -0.2809   3.2039
 MWV  H33  H  HCH3  0   0.225  -4.8225   1.2166   2.1673
 MWV  H34  H  HCH3  0   0.228  -5.5772  -0.2751   1.6128
 MWV  H35  H  HCH3  0   0.218  -5.2896  -0.0173   3.3261
 MWV  H37  H  HNR5  0   0.416   7.0997  -2.9083  -0.5763
 MWV  H39  H  HCH2  0   0.254  -1.6820  -0.8056  -1.5584
 MWV  H40  H  HCH2  0   0.260  -3.5367  -0.3379  -3.0752

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
 MWV  C19  C20  aromatic  1.402  0.020  1.402
 MWV  C19  C18  aromatic  1.385  0.020  1.385
 MWV  C20  C21  aromatic  1.385  0.020  1.385
 MWV  C18  C17  aromatic  1.389  0.020  1.389
 MWV  C21  C22  aromatic  1.394  0.020  1.394
 MWV  O02  C03  single    1.391  0.020  1.391
 MWV  O02  C01  single    1.407  0.020  1.407
 MWV  C03  C04  single    1.513  0.020  1.513
 MWV  C17  C22  aromatic  1.405  0.020  1.405
 MWV  C17  N16  aromatic  1.369  0.020  1.369
 MWV  C22  N23  aromatic  1.376  0.020  1.376
 MWV  C36  C34  single    1.530  0.020  1.530
 MWV  C04  O06  single    1.322  0.020  1.322
 MWV  C04  O05  double    1.202  0.020  1.202
 MWV  N16  C15  aromatic  1.361  0.020  1.361
 MWV  N23  C15  aromatic  1.305  0.020  1.305
 MWV  O06  C07  single    1.449  0.020  1.449
 MWV  C15  C14  single    1.489  0.020  1.489
 MWV  C34  C35  single    1.527  0.020  1.527
 MWV  C34  C33  single    1.561  0.020  1.561
 MWV  C24  C07  single    1.529  0.020  1.529
 MWV  C24  C25  single    1.515  0.020  1.515
 MWV  C07  C33  single    1.550  0.020  1.550
 MWV  C07  C08  single    1.540  0.020  1.540
 MWV  C33  C27  single    1.529  0.020  1.529
 MWV  C14  C13  single    1.522  0.020  1.522
 MWV  C08  C09  single    1.528  0.020  1.528
 MWV  C25  C26  single    1.499  0.020  1.499
 MWV  C09  N10  single    1.455  0.020  1.455
 MWV  C13  C12  single    1.523  0.020  1.523
 MWV  C27  C26  aromatic  1.396  0.020  1.396
 MWV  C27  C28  aromatic  1.398  0.020  1.398
 MWV  C26  C32  aromatic  1.395  0.020  1.395
 MWV  C12  N10  single    1.453  0.020  1.453
 MWV  N10  C11  single    1.449  0.020  1.449
 MWV  C28  C29  aromatic  1.384  0.020  1.384
 MWV  C32  C30  aromatic  1.375  0.020  1.375
 MWV  C29  C30  aromatic  1.381  0.020  1.381
 MWV  C30  F31  single    1.345  0.020  1.345
 MWV  C01  H1   single    0.970  0.020  1.090
 MWV  C01  H2   single    0.970  0.020  1.090
 MWV  C01  H3   single    0.970  0.020  1.090
 MWV  C03  H4   single    0.970  0.020  1.090
 MWV  C03  H5   single    0.970  0.020  1.090
 MWV  C08  H6   single    0.970  0.020  1.090
 MWV  C08  H7   single    0.970  0.020  1.090
 MWV  C09  H8   single    0.970  0.020  1.090
 MWV  C09  H9   single    0.970  0.020  1.090
 MWV  C11  H10  single    0.970  0.020  1.090
 MWV  C11  H11  single    0.970  0.020  1.090
 MWV  C11  H12  single    0.970  0.020  1.090
 MWV  C12  H13  single    0.970  0.020  1.090
 MWV  C12  H14  single    0.970  0.020  1.090
 MWV  C13  H15  single    0.970  0.020  1.090
 MWV  C13  H16  single    0.970  0.020  1.090
 MWV  C14  H17  single    0.970  0.020  1.090
 MWV  C14  H18  single    0.970  0.020  1.090
 MWV  C18  H19  single    0.930  0.020  1.080
 MWV  C19  H20  single    0.930  0.020  1.080
 MWV  C20  H21  single    0.930  0.020  1.080
 MWV  C21  H22  single    0.930  0.020  1.080
 MWV  C24  H23  single    0.970  0.020  1.090
 MWV  C25  H24  single    0.970  0.020  1.090
 MWV  C28  H25  single    0.930  0.020  1.080
 MWV  C29  H26  single    0.930  0.020  1.080
 MWV  C32  H27  single    0.930  0.020  1.080
 MWV  C33  H28  single    0.970  0.020  1.090
 MWV  C34  H29  single    0.970  0.020  1.090
 MWV  C35  H30  single    0.970  0.020  1.090
 MWV  C35  H31  single    0.970  0.020  1.090
 MWV  C35  H32  single    0.970  0.020  1.090
 MWV  C36  H33  single    0.970  0.020  1.090
 MWV  C36  H34  single    0.970  0.020  1.090
 MWV  C36  H35  single    0.970  0.020  1.090
 MWV  N16  H37  single    0.860  0.020  1.020
 MWV  C24  H39  single    0.970  0.020  1.090
 MWV  C25  H40  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
 MWV  H3   C01  H2   108.50  3.000
 MWV  H3   C01  H1   108.52  3.000
 MWV  H2   C01  H1   107.99  3.000
 MWV  H3   C01  O02  107.73  3.000
 MWV  H2   C01  O02  111.99  3.000
 MWV  H1   C01  O02  112.00  3.000
 MWV  H5   C03  H4   106.16  3.000
 MWV  H5   C03  O02  112.19  3.000
 MWV  H4   C03  O02  112.19  3.000
 MWV  H5   C03  C04  108.71  3.000
 MWV  H4   C03  C04  108.46  3.000
 MWV  O02  C03  C04  108.99  3.000
 MWV  O06  C04  O05  126.86  3.000
 MWV  O05  C04  C03  124.08  3.000
 MWV  O06  C04  C03  109.06  3.000
 MWV  O06  C07  C33  104.10  3.000
 MWV  C33  C07  C24  109.58  3.000
 MWV  O06  C07  C24  109.78  3.000
 MWV  C33  C07  C08  114.07  3.000
 MWV  C24  C07  C08  110.02  3.000
 MWV  O06  C07  C08  109.09  3.000
 MWV  H7   C08  H6   106.52  3.000
 MWV  H7   C08  C09  110.21  3.000
 MWV  H6   C08  C09  107.03  3.000
 MWV  H7   C08  C07  109.36  3.000
 MWV  H6   C08  C07  107.99  3.000
 MWV  C09  C08  C07  115.32  3.000
 MWV  H9   C09  H8   106.15  3.000
 MWV  H9   C09  N10  107.15  3.000
 MWV  H8   C09  N10  110.69  3.000
 MWV  H9   C09  C08  109.56  3.000
 MWV  H8   C09  C08  110.98  3.000
 MWV  N10  C09  C08  112.06  3.000
 MWV  H12  C11  H11  106.62  3.000
 MWV  H12  C11  H10  107.72  3.000
 MWV  H11  C11  H10  107.94  3.000
 MWV  H12  C11  N10  110.60  3.000
 MWV  H11  C11  N10  110.95  3.000
 MWV  H10  C11  N10  112.75  3.000
 MWV  H14  C12  H13  106.23  3.000
 MWV  H14  C12  N10  111.65  3.000
 MWV  H13  C12  N10  107.47  3.000
 MWV  H14  C12  C13  109.24  3.000
 MWV  H13  C12  C13  108.24  3.000
 MWV  N10  C12  C13  113.66  3.000
 MWV  H16  C13  H15  106.93  3.000
 MWV  H16  C13  C14  108.87  3.000
 MWV  H15  C13  C14  110.13  3.000
 MWV  H16  C13  C12  111.02  3.000
 MWV  H15  C13  C12  109.25  3.000
 MWV  C14  C13  C12  110.58  3.000
 MWV  H18  C14  H17  105.77  3.000
 MWV  H18  C14  C15  108.52  3.000
 MWV  H17  C14  C15  108.64  3.000
 MWV  H18  C14  C13  110.02  3.000
 MWV  H17  C14  C13  110.18  3.000
 MWV  C15  C14  C13  113.41  3.000
 MWV  N23  C15  N16  112.46  3.000
 MWV  N23  C15  C14  126.09  3.000
 MWV  N16  C15  C14  121.45  3.000
 MWV  N16  C17  C22  104.42  3.000
 MWV  N16  C17  C18  132.96  3.000
 MWV  C22  C17  C18  122.61  3.000
 MWV  H19  C18  C19  121.40  3.000
 MWV  H19  C18  C17  121.91  3.000
 MWV  C19  C18  C17  116.69  3.000
 MWV  H20  C19  C20  119.22  3.000
 MWV  H20  C19  C18  119.27  3.000
 MWV  C20  C19  C18  121.50  3.000
 MWV  H21  C20  C21  119.51  3.000
 MWV  H21  C20  C19  119.11  3.000
 MWV  C21  C20  C19  121.38  3.000
 MWV  H22  C21  C22  120.79  3.000
 MWV  H22  C21  C20  121.20  3.000
 MWV  C22  C21  C20  118.00  3.000
 MWV  N23  C22  C21  130.22  3.000
 MWV  N23  C22  C17  109.97  3.000
 MWV  C21  C22  C17  119.81  3.000
 MWV  H39  C24  H23  106.39  3.000
 MWV  H39  C24  C25  108.46  3.000
 MWV  H23  C24  C25  111.08  3.000
 MWV  H39  C24  C07  107.80  3.000
 MWV  H23  C24  C07  110.84  3.000
 MWV  C25  C24  C07  112.03  3.000
 MWV  H40  C25  H24  105.55  3.000
 MWV  H40  C25  C26  109.30  3.000
 MWV  H24  C25  C26  110.81  3.000
 MWV  H40  C25  C24  109.36  3.000
 MWV  H24  C25  C24  111.70  3.000
 MWV  C26  C25  C24  110.00  3.000
 MWV  C32  C26  C27  120.39  3.000
 MWV  C32  C26  C25  118.90  3.000
 MWV  C27  C26  C25  120.60  3.000
 MWV  C33  C27  C28  118.79  3.000
 MWV  C28  C27  C26  117.60  3.000
 MWV  C33  C27  C26  123.60  3.000
 MWV  H25  C28  C29  117.50  3.000
 MWV  H25  C28  C27  119.99  3.000
 MWV  C29  C28  C27  122.51  3.000
 MWV  H26  C29  C30  120.96  3.000
 MWV  H26  C29  C28  121.00  3.000
 MWV  C30  C29  C28  118.04  3.000
 MWV  F31  C30  C32  119.25  3.000
 MWV  F31  C30  C29  119.20  3.000
 MWV  C32  C30  C29  121.54  3.000
 MWV  H27  C32  C30  120.14  3.000
 MWV  H27  C32  C26  120.06  3.000
 MWV  C30  C32  C26  119.79  3.000
 MWV  H28  C33  C34  104.87  3.000
 MWV  H28  C33  C27  105.24  3.000
 MWV  C34  C33  C27  109.36  3.000
 MWV  H28  C33  C07  105.14  3.000
 MWV  C27  C33  C07  113.51  3.000
 MWV  C34  C33  C07  117.51  3.000
 MWV  H29  C34  C36  105.73  3.000
 MWV  H29  C34  C35  104.60  3.000
 MWV  C36  C34  C35  109.78  3.000
 MWV  H29  C34  C33  103.48  3.000
 MWV  C35  C34  C33  115.60  3.000
 MWV  C36  C34  C33  116.25  3.000
 MWV  H32  C35  H31  107.06  3.000
 MWV  H32  C35  H30  108.42  3.000
 MWV  H31  C35  H30  106.89  3.000
 MWV  H32  C35  C34  112.45  3.000
 MWV  H31  C35  C34  109.16  3.000
 MWV  H30  C35  C34  112.57  3.000
 MWV  H35  C36  H34  107.22  3.000
 MWV  H35  C36  H33  107.36  3.000
 MWV  H34  C36  H33  107.96  3.000
 MWV  H35  C36  C34  109.04  3.000
 MWV  H34  C36  C34  112.51  3.000
 MWV  H33  C36  C34  112.50  3.000
 MWV  C12  N10  C11  111.89  3.000
 MWV  C11  N10  C09  111.54  3.000
 MWV  C12  N10  C09  110.40  3.000
 MWV  H37  N16  C17  126.50  3.000
 MWV  H37  N16  C15  125.80  3.000
 MWV  C17  N16  C15  107.70  3.000
 MWV  C22  N23  C15  105.45  3.000
 MWV  C03  O02  C01  112.26  3.000
 MWV  C07  O06  C04  125.28  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
 MWV  CONST_01  C18  C17  N16  C15   180.00   0.0  0
 MWV  CONST_02  C22  C17  N16  C15     0.00   0.0  0
 MWV  CONST_03  C21  C22  N23  C15   180.00   0.0  0
 MWV  CONST_04  C17  C22  N23  C15     0.00   0.0  0
 MWV  CONST_05  C20  C19  C18  C17     0.00   0.0  0
 MWV  CONST_06  C20  C21  C22  C17     0.00   0.0  0
 MWV  CONST_07  N23  C15  N16  C17     0.00   0.0  0
 MWV  CONST_08  C21  C20  C19  C18     0.00   0.0  0
 MWV  CONST_09  C21  C22  C17  C18     0.00   0.0  0
 MWV  CONST_10  N23  C22  C17  C18   180.00   0.0  0
 MWV  CONST_11  C22  C21  C20  C19     0.00   0.0  0
 MWV  CONST_12  C22  C17  C18  C19     0.00   0.0  0
 MWV  CONST_13  N16  C17  C18  C19   180.00   0.0  0
 MWV  CONST_14  N23  C22  C21  C20   180.00   0.0  0
 MWV  CONST_15  N16  C17  C22  C21   180.00   0.0  0
 MWV  CONST_16  N16  C15  N23  C22     0.00   0.0  0
 MWV  CONST_17  C29  C28  C27  C26     0.00   0.0  0
 MWV  CONST_18  C29  C30  C32  C26     0.00   0.0  0
 MWV  CONST_19  C30  C32  C26  C27     0.00   0.0  0
 MWV  CONST_20  C30  C29  C28  C27     0.00   0.0  0
 MWV  CONST_21  C32  C26  C27  C28     0.00   0.0  0
 MWV  CONST_22  C32  C30  C29  C28     0.00   0.0  0
 MWV  CONST_23  N23  C22  C17  N16     0.00   0.0  0
 MWV  CONST_24  C17  N16  C15  C14   180.00   0.0  0
 MWV  CONST_25  C22  N23  C15  C14   180.00   0.0  0
 MWV  CONST_26  F31  C30  C32  C26   180.00   0.0  0
 MWV  CONST_27  F31  C30  C29  C28   180.00   0.0  0
 MWV  CONST_28  H20  C19  C18  C17   180.00   0.0  0
 MWV  CONST_29  H22  C21  C22  C17   180.00   0.0  0
 MWV  CONST_30  H21  C20  C19  C18   180.00   0.0  0
 MWV  CONST_31  H37  N16  C17  C18     0.00   0.0  0
 MWV  CONST_32  H19  C18  C19  C20   180.00   0.0  0
 MWV  CONST_33  H27  C32  C26  C25     0.00   0.0  0
 MWV  CONST_34  H25  C28  C27  C26   180.00   0.0  0
 MWV  CONST_35  H26  C29  C28  C27   180.00   0.0  0
 MWV  Var_01    C26  C25  C24  C07   -57.17  30.0  1
 MWV  Var_02    C27  C26  C25  C24    22.12  30.0  1
 MWV  Var_03    N16  C15  C14  C13   166.60  30.0  2
 MWV  Var_04    O05  C04  O06  C07     0.26  30.0  1
 MWV  Var_05    N10  C09  C08  C07   163.49  30.0  3
 MWV  Var_06    C15  C14  C13  C12  -178.86  30.0  1
 MWV  Var_07    H33  C36  C34  C33   -78.85  30.0  3
 MWV  Var_08    H30  C35  C34  C33    77.16  30.0  3
 MWV  Var_09    C04  C03  O02  C01  -179.55  30.0  3
 MWV  Var_10    C12  N10  C09  C08  -166.65  30.0  3
 MWV  Var_11    C13  C12  N10  C09   169.75  30.0  1
 MWV  Var_12    N10  C12  C13  C14  -172.24  30.0  3
 MWV  Var_13    O06  C04  C03  O02   177.73  30.0  3
 MWV  Var_14    H1   C01  O02  C03   -61.49  30.0  3
 MWV  Var_15    H10  C11  N10  C09    63.61  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
 MWV  chir_01  C07  C24  C33  C08  negativ
 MWV  chir_02  C33  C27  C07  C34  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
 MWV  plan-1  C14  0.020
 MWV  plan-1  C15  0.020
 MWV  plan-1  C17  0.020
 MWV  plan-1  C18  0.020
 MWV  plan-1  C19  0.020
 MWV  plan-1  C20  0.020
 MWV  plan-1  C21  0.020
 MWV  plan-1  C22  0.020
 MWV  plan-1  N16  0.020
 MWV  plan-1  N23  0.020
 MWV  plan-1  H19  0.020
 MWV  plan-1  H20  0.020
 MWV  plan-1  H21  0.020
 MWV  plan-1  H22  0.020
 MWV  plan-1  H37  0.020
 MWV  plan-2  C25  0.020
 MWV  plan-2  C26  0.020
 MWV  plan-2  C27  0.020
 MWV  plan-2  C28  0.020
 MWV  plan-2  C29  0.020
 MWV  plan-2  C30  0.020
 MWV  plan-2  C32  0.020
 MWV  plan-2  C33  0.020
 MWV  plan-2  F31  0.020
 MWV  plan-2  H25  0.020
 MWV  plan-2  H26  0.020
 MWV  plan-2  H27  0.020
 MWV  plan-3  C03  0.020
 MWV  plan-3  C04  0.020
 MWV  plan-3  O05  0.020
 MWV  plan-3  O06  0.020

