# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 18:49:29 2022
#   Inital geometry file: a 142 line input string
#   Ligand name: 2-methoxy-7-phenylmethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc3ccc(OCc4ccccc4)cc3c(SCC5CCNCC5)c2c1
#
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
 H7O  H7O  "2-methoxy-7-phenylmethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine"
  ligand  60  32  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H7O
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
 H7O  C10  C  CR16  0  -0.462  82.6854  139.7128  15.2558
 H7O  C13  C  CR16  0  -0.273  84.0524  141.8081  14.0230
 H7O  C15  C  CR6   0   0.431  83.4032  139.4914  14.1114
 H7O  C20  C  CH2   0  -0.421  77.8323  139.7789  15.0861
 H7O  C21  C  CH2   0  -0.313  77.7265  139.1000  13.7199
 H7O  C24  C  CH2   0  -0.433  79.3955  137.9707  15.7784
 H7O  C26  C  CR6   0   0.055  83.7478  136.5220  12.0266
 H7O  C28  C  CR16  0  -0.239  83.6006  134.8709  10.2686
 H7O  C01  C  CH3   0  -0.438  79.5546  143.9245  20.7826
 H7O  C03  C  CR16  0  -0.494  81.0125  143.0302  18.5605
 H7O  C04  C  CR6   0   0.417  80.9945  144.3396  18.9509
 H7O  C05  C  CR16  0  -0.335  81.7279  145.3254  18.2220
 H7O  C06  C  CR16  0  -0.273  82.4541  144.9724  17.1365
 H7O  C07  C  CR66  0   0.187  81.7631  142.6282  17.4204
 H7O  C08  C  CR66  0   0.140  82.5014  143.6168  16.6912
 H7O  C11  C  CR66  0   0.178  82.5859  141.0059  15.8187
 H7O  C12  C  CR66  0   0.147  83.2799  142.0843  15.1831
 H7O  C14  C  CR16  0  -0.376  84.1168  140.5569  13.4940
 H7O  C16  C  CR6   0  -0.169  81.8192  141.3072  16.9585
 H7O  C18  C  CH2   0  -0.553  79.3014  140.1335  17.0950
 H7O  C19  C  CH1   0  -0.221  79.1895  139.4815  15.7256
 H7O  C23  C  CH2   0  -0.312  79.2483  137.3565  14.3889
 H7O  C27  C  CR16  0  -0.292  83.8627  136.1682  10.6849
 H7O  C29  C  CR16  0  -0.265  83.2082  133.9104  11.1915
 H7O  C30  C  CR16  0  -0.237  83.0880  134.2575  12.5299
 H7O  C31  C  CR16  0  -0.299  83.3602  135.5539  12.9485
 H7O  C32  C  CH2   0  -0.213  84.0800  137.9310  12.4315
 H7O  N09  N  N     0  -0.459  83.2296  143.3390  15.6205
 H7O  N22  N  NH1   0  -0.573  77.9847  137.6691  13.7400
 H7O  O02  O  O2    0  -0.461  80.3252  144.8203  20.0062
 H7O  O25  O  O2    0  -0.476  83.3809  138.2399  13.6200
 H7O  S17  S  S2    0  -0.017  80.9704  140.0215  17.8377
 H7O  H1   H  HCR6  0   0.276  82.1675  138.8864  15.7231
 H7O  H2   H  HCR6  0   0.269  84.5864  142.6278  13.5603
 H7O  H3   H  HCH2  0   0.227  77.6894  140.8578  14.9752
 H7O  H4   H  HCH2  0   0.213  77.0298  139.4171  15.7394
 H7O  H5   H  HCH2  0   0.213  78.4466  139.5650  13.0374
 H7O  H6   H  HCH2  0   0.233  76.7369  139.2702  13.2907
 H7O  H7   H  HCH2  0   0.216  78.6504  137.5314  16.4529
 H7O  H8   H  HCH2  0   0.233  80.3757  137.7225  16.1937
 H7O  H9   H  HCR6  0   0.255  83.6930  134.6140   9.2213
 H7O  H10  H  HCH3  0   0.263  79.1050  144.5126  21.5784
 H7O  H11  H  HCH3  0   0.232  78.7610  143.4584  20.1927
 H7O  H12  H  HCH3  0   0.232  80.1718  143.1392  21.2264
 H7O  H13  H  HCR6  0   0.283  80.4695  142.2716  19.1063
 H7O  H14  H  HCR6  0   0.274  81.6930  146.3549  18.5557
 H7O  H15  H  HCR6  0   0.267  83.0153  145.7109  16.5788
 H7O  H16  H  HCR6  0   0.291  84.7120  140.3917  12.6065
 H7O  H17  H  HCH2  0   0.280  79.0175  141.1873  17.0622
 H7O  H18  H  HCH2  0   0.273  78.6402  139.6419  17.8136
 H7O  H19  H  HCH1  0   0.234  79.9602  139.9151  15.0757
 H7O  H20  H  HCH2  0   0.232  79.3560  136.2711  14.4398
 H7O  H21  H  HCH2  0   0.211  80.0621  137.7202  13.7507
 H7O  H22  H  HCR6  0   0.252  84.1543  136.9157   9.9560
 H7O  H23  H  HCR6  0   0.254  82.9936  132.8997  10.8690
 H7O  H24  H  HCR6  0   0.255  82.7800  133.5160  13.2561
 H7O  H25  H  HCR6  0   0.250  83.2620  135.8010  13.9971
 H7O  H26  H  HCH2  0   0.250  85.1606  138.0345  12.5884
 H7O  H27  H  HCH2  0   0.246  83.8020  138.6142  11.6221
 H7O  H28  H  HNH1  0   0.336  77.2374  137.2118  14.2504

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
 H7O  C28  C27  aromatic  1.387  0.020  1.387
 H7O  C28  C29  aromatic  1.389  0.020  1.389
 H7O  C27  C26  aromatic  1.392  0.020  1.392
 H7O  C29  C30  aromatic  1.388  0.020  1.388
 H7O  C26  C32  single    1.503  0.020  1.503
 H7O  C26  C31  aromatic  1.392  0.020  1.392
 H7O  C32  O25  single    1.413  0.020  1.413
 H7O  C30  C31  aromatic  1.389  0.020  1.389
 H7O  O25  C15  single    1.345  0.020  1.345
 H7O  C21  N22  single    1.454  0.020  1.454
 H7O  C21  C20  single    1.529  0.020  1.529
 H7O  C14  C15  aromatic  1.423  0.020  1.423
 H7O  C14  C13  aromatic  1.360  0.020  1.360
 H7O  C15  C10  aromatic  1.369  0.020  1.369
 H7O  C13  C12  aromatic  1.421  0.020  1.421
 H7O  N22  C23  single    1.454  0.020  1.454
 H7O  C20  C19  single    1.529  0.020  1.529
 H7O  C10  C11  aromatic  1.414  0.020  1.414
 H7O  C12  C11  aromatic  1.431  0.020  1.431
 H7O  C12  N09  aromatic  1.330  0.020  1.330
 H7O  C23  C24  single    1.526  0.020  1.526
 H7O  C19  C24  single    1.526  0.020  1.526
 H7O  C19  C18  single    1.521  0.020  1.521
 H7O  C11  C16  aromatic  1.406  0.020  1.406
 H7O  N09  C08  aromatic  1.324  0.020  1.324
 H7O  C18  S17  single    1.830  0.020  1.830
 H7O  C16  S17  single    1.774  0.020  1.774
 H7O  C16  C07  aromatic  1.401  0.020  1.401
 H7O  C08  C07  aromatic  1.433  0.020  1.433
 H7O  C08  C06  aromatic  1.428  0.020  1.428
 H7O  C07  C03  aromatic  1.423  0.020  1.423
 H7O  C06  C05  aromatic  1.353  0.020  1.353
 H7O  C03  C04  aromatic  1.366  0.020  1.366
 H7O  C05  C04  aromatic  1.429  0.020  1.429
 H7O  C04  O02  single    1.339  0.020  1.339
 H7O  O02  C01  single    1.414  0.020  1.414
 H7O  C10  H1   single    0.930  0.020  1.080
 H7O  C13  H2   single    0.930  0.020  1.080
 H7O  C20  H3   single    0.970  0.020  1.090
 H7O  C20  H4   single    0.970  0.020  1.090
 H7O  C21  H5   single    0.970  0.020  1.090
 H7O  C21  H6   single    0.970  0.020  1.090
 H7O  C24  H7   single    0.970  0.020  1.090
 H7O  C24  H8   single    0.970  0.020  1.090
 H7O  C28  H9   single    0.930  0.020  1.080
 H7O  C01  H10  single    0.970  0.020  1.090
 H7O  C01  H11  single    0.970  0.020  1.090
 H7O  C01  H12  single    0.970  0.020  1.090
 H7O  C03  H13  single    0.930  0.020  1.080
 H7O  C05  H14  single    0.930  0.020  1.080
 H7O  C06  H15  single    0.930  0.020  1.080
 H7O  C14  H16  single    0.930  0.020  1.080
 H7O  C18  H17  single    0.970  0.020  1.090
 H7O  C18  H18  single    0.970  0.020  1.090
 H7O  C19  H19  single    0.970  0.020  1.090
 H7O  C23  H20  single    0.970  0.020  1.090
 H7O  C23  H21  single    0.970  0.020  1.090
 H7O  C27  H22  single    0.930  0.020  1.080
 H7O  C29  H23  single    0.930  0.020  1.080
 H7O  C30  H24  single    0.930  0.020  1.080
 H7O  C31  H25  single    0.930  0.020  1.080
 H7O  C32  H26  single    0.970  0.020  1.090
 H7O  C32  H27  single    0.970  0.020  1.090
 H7O  N22  H28  single    0.890  0.020  1.040

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
 H7O  H1   C10  C11  119.54  3.000
 H7O  H1   C10  C15  119.26  3.000
 H7O  C11  C10  C15  121.18  3.000
 H7O  H2   C13  C14  120.47  3.000
 H7O  H2   C13  C12  118.05  3.000
 H7O  C14  C13  C12  121.48  3.000
 H7O  O25  C15  C14  123.13  3.000
 H7O  C14  C15  C10  120.30  3.000
 H7O  O25  C15  C10  116.57  3.000
 H7O  H4   C20  H3   106.87  3.000
 H7O  H4   C20  C19  109.64  3.000
 H7O  H3   C20  C19  110.49  3.000
 H7O  H4   C20  C21  109.59  3.000
 H7O  H3   C20  C21  109.77  3.000
 H7O  C19  C20  C21  110.41  3.000
 H7O  H6   C21  H5   106.54  3.000
 H7O  H6   C21  N22  108.64  3.000
 H7O  H5   C21  N22  108.03  3.000
 H7O  H6   C21  C20  110.16  3.000
 H7O  H5   C21  C20  108.82  3.000
 H7O  N22  C21  C20  114.34  3.000
 H7O  H8   C24  H7   106.54  3.000
 H7O  H8   C24  C23  109.93  3.000
 H7O  H7   C24  C23  109.45  3.000
 H7O  H8   C24  C19  111.04  3.000
 H7O  H7   C24  C19  109.04  3.000
 H7O  C23  C24  C19  110.73  3.000
 H7O  C32  C26  C31  122.35  3.000
 H7O  C31  C26  C27  118.98  3.000
 H7O  C32  C26  C27  118.66  3.000
 H7O  H9   C28  C29  120.20  3.000
 H7O  H9   C28  C27  119.74  3.000
 H7O  C29  C28  C27  120.05  3.000
 H7O  H12  C01  H11  108.83  3.000
 H7O  H12  C01  H10  108.97  3.000
 H7O  H11  C01  H10  109.00  3.000
 H7O  H12  C01  O02  111.74  3.000
 H7O  H11  C01  O02  111.68  3.000
 H7O  H10  C01  O02  106.54  3.000
 H7O  H13  C03  C07  118.12  3.000
 H7O  H13  C03  C04  121.44  3.000
 H7O  C07  C03  C04  120.43  3.000
 H7O  O02  C04  C05  114.27  3.000
 H7O  O02  C04  C03  125.15  3.000
 H7O  C05  C04  C03  120.58  3.000
 H7O  H14  C05  C06  120.84  3.000
 H7O  H14  C05  C04  118.83  3.000
 H7O  C06  C05  C04  120.32  3.000
 H7O  H15  C06  C08  118.03  3.000
 H7O  H15  C06  C05  120.91  3.000
 H7O  C08  C06  C05  121.05  3.000
 H7O  C16  C07  C08  117.53  3.000
 H7O  C08  C07  C03  118.98  3.000
 H7O  C16  C07  C03  123.49  3.000
 H7O  N09  C08  C07  123.36  3.000
 H7O  C07  C08  C06  118.63  3.000
 H7O  N09  C08  C06  118.01  3.000
 H7O  C16  C11  C12  117.58  3.000
 H7O  C16  C11  C10  123.85  3.000
 H7O  C12  C11  C10  118.56  3.000
 H7O  N09  C12  C11  123.12  3.000
 H7O  N09  C12  C13  118.20  3.000
 H7O  C11  C12  C13  118.67  3.000
 H7O  H16  C14  C15  121.18  3.000
 H7O  H16  C14  C13  119.07  3.000
 H7O  C15  C14  C13  119.75  3.000
 H7O  S17  C16  C11  120.49  3.000
 H7O  S17  C16  C07  120.07  3.000
 H7O  C11  C16  C07  119.42  3.000
 H7O  H18  C18  H17  107.25  3.000
 H7O  H18  C18  S17  104.91  3.000
 H7O  H17  C18  S17  107.96  3.000
 H7O  H18  C18  C19  110.77  3.000
 H7O  H17  C18  C19  111.56  3.000
 H7O  S17  C18  C19  113.97  3.000
 H7O  H19  C19  C18  108.20  3.000
 H7O  H19  C19  C24  108.47  3.000
 H7O  C18  C19  C24  112.54  3.000
 H7O  H19  C19  C20  107.38  3.000
 H7O  C18  C19  C20  111.01  3.000
 H7O  C24  C19  C20  109.08  3.000
 H7O  H21  C23  H20  106.48  3.000
 H7O  H21  C23  N22  108.29  3.000
 H7O  H20  C23  N22  108.67  3.000
 H7O  H21  C23  C24  108.96  3.000
 H7O  H20  C23  C24  110.37  3.000
 H7O  N22  C23  C24  113.79  3.000
 H7O  H22  C27  C28  119.59  3.000
 H7O  H22  C27  C26  119.66  3.000
 H7O  C28  C27  C26  120.74  3.000
 H7O  H23  C29  C30  120.24  3.000
 H7O  H23  C29  C28  120.26  3.000
 H7O  C30  C29  C28  119.50  3.000
 H7O  H24  C30  C31  119.53  3.000
 H7O  H24  C30  C29  120.02  3.000
 H7O  C31  C30  C29  120.46  3.000
 H7O  H25  C31  C30  119.17  3.000
 H7O  H25  C31  C26  120.56  3.000
 H7O  C30  C31  C26  120.27  3.000
 H7O  H27  C32  H26  107.27  3.000
 H7O  H27  C32  O25  111.08  3.000
 H7O  H26  C32  O25  110.27  3.000
 H7O  H27  C32  C26  109.25  3.000
 H7O  H26  C32  C26  110.17  3.000
 H7O  O25  C32  C26  108.79  3.000
 H7O  C12  N09  C08  119.00  3.000
 H7O  H28  N22  C23  108.59  3.000
 H7O  H28  N22  C21  108.66  3.000
 H7O  C23  N22  C21  111.83  3.000
 H7O  C04  O02  C01  118.54  3.000
 H7O  C32  O25  C15  120.18  3.000
 H7O  C18  S17  C16  101.00  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
 H7O  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 H7O  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 H7O  CONST_03  N09  C12  C11  C10   180.00   0.0  0
 H7O  CONST_04  C07  C16  C11  C10   180.00   0.0  0
 H7O  CONST_05  C16  C11  C12  C13   180.00   0.0  0
 H7O  CONST_06  C08  N09  C12  C13   180.00   0.0  0
 H7O  CONST_07  C12  C13  C14  C15     0.00   0.0  0
 H7O  CONST_08  C12  C11  C10  C15     0.00   0.0  0
 H7O  CONST_09  C16  C11  C10  C15   180.00   0.0  0
 H7O  CONST_10  C29  C28  C27  C26     0.00   0.0  0
 H7O  CONST_11  C29  C30  C31  C26     0.00   0.0  0
 H7O  CONST_12  C31  C26  C27  C28     0.00   0.0  0
 H7O  CONST_13  C31  C30  C29  C28     0.00   0.0  0
 H7O  CONST_14  C11  C16  C07  C03   180.00   0.0  0
 H7O  CONST_15  N09  C08  C07  C03   180.00   0.0  0
 H7O  CONST_16  C06  C08  C07  C03     0.00   0.0  0
 H7O  CONST_17  C06  C05  C04  C03     0.00   0.0  0
 H7O  CONST_18  C16  C07  C03  C04   180.00   0.0  0
 H7O  CONST_19  C08  C07  C03  C04     0.00   0.0  0
 H7O  CONST_20  C08  C06  C05  C04     0.00   0.0  0
 H7O  CONST_21  N09  C08  C06  C05   180.00   0.0  0
 H7O  CONST_22  C07  C08  C06  C05     0.00   0.0  0
 H7O  CONST_23  C07  C03  C04  C05     0.00   0.0  0
 H7O  CONST_24  C12  N09  C08  C06   180.00   0.0  0
 H7O  CONST_25  C16  C07  C08  C06   180.00   0.0  0
 H7O  CONST_26  C12  C11  C16  C07     0.00   0.0  0
 H7O  CONST_27  C12  N09  C08  C07     0.00   0.0  0
 H7O  CONST_28  C11  C12  N09  C08     0.00   0.0  0
 H7O  CONST_29  C11  C16  C07  C08     0.00   0.0  0
 H7O  CONST_30  C14  C15  C10  C11     0.00   0.0  0
 H7O  CONST_31  C14  C13  C12  C11     0.00   0.0  0
 H7O  CONST_32  N09  C12  C13  C14   180.00   0.0  0
 H7O  CONST_33  N09  C12  C11  C16     0.00   0.0  0
 H7O  CONST_34  N09  C08  C07  C16     0.00   0.0  0
 H7O  CONST_35  C30  C29  C28  C27     0.00   0.0  0
 H7O  CONST_36  C30  C31  C26  C27     0.00   0.0  0
 H7O  CONST_37  S17  C16  C11  C10     0.00   0.0  0
 H7O  CONST_38  O25  C15  C14  C13   180.00   0.0  0
 H7O  CONST_39  C32  C26  C27  C28   180.00   0.0  0
 H7O  CONST_40  S17  C16  C07  C03     0.00   0.0  0
 H7O  CONST_41  O02  C04  C05  C06   180.00   0.0  0
 H7O  CONST_42  O02  C04  C03  C07   180.00   0.0  0
 H7O  CONST_43  S17  C16  C07  C08   180.00   0.0  0
 H7O  CONST_44  O25  C15  C10  C11   180.00   0.0  0
 H7O  CONST_45  S17  C16  C11  C12   180.00   0.0  0
 H7O  CONST_46  C32  C26  C31  C30   180.00   0.0  0
 H7O  CONST_47  H16  C14  C15  C10   180.00   0.0  0
 H7O  CONST_48  H2   C13  C14  C15   180.00   0.0  0
 H7O  CONST_49  H9   C28  C27  C26   180.00   0.0  0
 H7O  CONST_50  H24  C30  C31  C26   180.00   0.0  0
 H7O  CONST_51  H24  C30  C29  C28   180.00   0.0  0
 H7O  CONST_52  H14  C05  C04  C03   180.00   0.0  0
 H7O  CONST_53  H15  C06  C05  C04   180.00   0.0  0
 H7O  CONST_54  H13  C03  C04  C05   180.00   0.0  0
 H7O  CONST_55  H15  C06  C08  C07   180.00   0.0  0
 H7O  CONST_56  H13  C03  C07  C08   180.00   0.0  0
 H7O  CONST_57  H14  C05  C06  C08   180.00   0.0  0
 H7O  CONST_58  H2   C13  C12  C11   180.00   0.0  0
 H7O  CONST_59  H16  C14  C13  C12   180.00   0.0  0
 H7O  CONST_60  H1   C10  C11  C12   180.00   0.0  0
 H7O  CONST_61  H1   C10  C15  C14   180.00   0.0  0
 H7O  CONST_62  H1   C10  C11  C16     0.00   0.0  0
 H7O  CONST_63  H13  C03  C07  C16     0.00   0.0  0
 H7O  CONST_64  H23  C29  C28  C27   180.00   0.0  0
 H7O  CONST_65  H25  C31  C26  C27   180.00   0.0  0
 H7O  CONST_66  H22  C27  C28  C29   180.00   0.0  0
 H7O  CONST_67  H25  C31  C30  C29   180.00   0.0  0
 H7O  CONST_68  H9   C28  C29  C30   180.00   0.0  0
 H7O  CONST_69  H22  C27  C26  C31   180.00   0.0  0
 H7O  CONST_70  H23  C29  C30  C31   180.00   0.0  0
 H7O  CONST_71  H2   C13  C12  N09     0.00   0.0  0
 H7O  CONST_72  H15  C06  C08  N09     0.00   0.0  0
 H7O  Var_01    C23  N22  C21  C20   -52.35  30.0  1
 H7O  Var_02    C24  C23  N22  C21    52.57  30.0  1
 H7O  Var_03    N22  C21  C20  C19    54.29  30.0  1
 H7O  Var_04    N22  C23  C24  C19   -55.20  30.0  1
 H7O  Var_05    H28  N22  C21  C20    67.50  30.0  1
 H7O  Var_06    H20  C23  N22  C21   175.97  30.0  1
 H7O  Var_07    H21  C23  N22  C21   -68.75  30.0  1
 H7O  Var_08    H28  N22  C23  C24   -67.32  30.0  1
 H7O  Var_09    H5   C21  C20  C19   -66.57  30.0  1
 H7O  Var_10    H6   C21  C20  C19   176.97  30.0  1
 H7O  Var_11    H20  C23  C24  C19  -177.67  30.0  1
 H7O  Var_12    H21  C23  C24  C19    65.74  30.0  1
 H7O  Var_13    H5   C21  N22  C23    68.95  30.0  1
 H7O  Var_14    H6   C21  N22  C23  -175.85  30.0  1
 H7O  Var_15    H3   C20  C21  N22   176.34  30.0  1
 H7O  Var_16    H4   C20  C21  N22   -66.58  30.0  1
 H7O  Var_17    H7   C24  C23  N22    65.03  30.0  1
 H7O  Var_18    H8   C24  C23  N22  -178.27  30.0  1
 H7O  Var_19    C32  O25  C15  C10   179.10  30.0  2
 H7O  Var_20    C26  C32  O25  C15  -173.13  30.0  1
 H7O  Var_21    C03  C04  O02  C01    -0.91  30.0  3
 H7O  Var_22    C05  C04  O02  C01   179.22  30.0  3
 H7O  Var_23    C18  S17  C16  C07    86.22  30.0  2
 H7O  Var_24    C18  S17  C16  C11   -95.73  30.0  2
 H7O  Var_25    C32  O25  C15  C14    -0.42  30.0  2
 H7O  Var_26    C19  C18  S17  C16    78.56  30.0  3
 H7O  Var_27    O25  C32  C26  C27   154.92  30.0  2
 H7O  Var_28    O25  C32  C26  C31   -26.59  30.0  2
 H7O  Var_29    H26  C32  C26  C27   -84.09  30.0  2
 H7O  Var_30    H27  C32  C26  C27    33.51  30.0  2
 H7O  Var_31    H26  C32  C26  C31    94.40  30.0  2
 H7O  Var_32    H27  C32  C26  C31  -148.01  30.0  2
 H7O  Var_33    H26  C32  O25  C15    65.94  30.0  1
 H7O  Var_34    H27  C32  O25  C15   -52.85  30.0  1
 H7O  Var_35    H10  C01  O02  C04   179.79  30.0  3
 H7O  Var_36    H11  C01  O02  C04   -61.30  30.0  3
 H7O  Var_37    H12  C01  O02  C04    60.87  30.0  3
 H7O  Var_38    H17  C18  S17  C16   -45.98  30.0  3
 H7O  Var_39    H18  C18  S17  C16  -160.12  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
 H7O  chir_01  C19  C20  C24  C18  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
 H7O  plan-1  C26  0.020
 H7O  plan-1  C28  0.020
 H7O  plan-1  C27  0.020
 H7O  plan-1  C29  0.020
 H7O  plan-1  C30  0.020
 H7O  plan-1  C31  0.020
 H7O  plan-1  C32  0.020
 H7O  plan-1  H9   0.020
 H7O  plan-1  H22  0.020
 H7O  plan-1  H23  0.020
 H7O  plan-1  H24  0.020
 H7O  plan-1  H25  0.020
 H7O  plan-2  C10  0.020
 H7O  plan-2  C13  0.020
 H7O  plan-2  C15  0.020
 H7O  plan-2  C03  0.020
 H7O  plan-2  C04  0.020
 H7O  plan-2  C05  0.020
 H7O  plan-2  C06  0.020
 H7O  plan-2  C07  0.020
 H7O  plan-2  C08  0.020
 H7O  plan-2  C11  0.020
 H7O  plan-2  C12  0.020
 H7O  plan-2  C14  0.020
 H7O  plan-2  C16  0.020
 H7O  plan-2  N09  0.020
 H7O  plan-2  O02  0.020
 H7O  plan-2  O25  0.020
 H7O  plan-2  S17  0.020
 H7O  plan-2  H1   0.020
 H7O  plan-2  H2   0.020
 H7O  plan-2  H13  0.020
 H7O  plan-2  H14  0.020
 H7O  plan-2  H15  0.020
 H7O  plan-2  H16  0.020

