# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 14:06:36 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: 2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc3ccc(OC(C)C)cc3c(SCC4CCNCC4)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
 H7U  H7U  "2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine"
  ligand  56  28  .  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_H7U
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
 H7U  C13  C  CR66  0   0.137  84.1739  143.3145  15.4407
 H7U  C15  C  CR16  0  -0.347  85.0680  141.9964  13.6171
 H7U  C17  C  CH1   0  -0.008  83.2458  138.8460  13.1477
 H7U  C20  C  CH2   0  -0.548  79.9987  141.2934  15.8199
 H7U  C21  C  CH1   0  -0.244  79.5677  139.9008  15.3907
 H7U  C22  C  CH2   0  -0.422  78.6579  139.9916  14.1649
 H7U  C26  C  CH2   0  -0.427  78.8593  139.1290  16.5014
 H7U  C28  C  CH3   0  -0.680  83.6478  137.8585  14.2301
 H7U  C01  C  CH3   0  -0.438  79.7466  144.7443  20.6255
 H7U  C04  C  CR16  0  -0.491  81.4809  144.0169  18.5520
 H7U  C05  C  CR6   0   0.415  81.5710  145.2191  19.1961
 H7U  C06  C  CR16  0  -0.336  82.5798  146.1616  18.8326
 H7U  C07  C  CR16  0  -0.273  83.4479  145.8813  17.8318
 H7U  C08  C  CR66  0   0.162  82.3799  143.6940  17.4980
 H7U  C09  C  CR66  0   0.139  83.3782  144.6476  17.1195
 H7U  C11  C  CR16  0  -0.500  83.2483  141.0949  14.9374
 H7U  C12  C  CR66  0   0.205  83.2361  142.2752  15.7280
 H7U  C14  C  CR16  0  -0.272  85.0914  143.1250  14.3657
 H7U  C16  C  CR6   0   0.429  84.1243  140.9609  13.8946
 H7U  C18  C  CR6   0  -0.162  82.3329  142.4894  16.7814
 H7U  C23  C  CH2   0  -0.315  78.1794  138.6038  13.7434
 H7U  C25  C  CH2   0  -0.311  78.3718  137.7739  15.9921
 H7U  C27  C  CH3   0  -0.660  83.2032  138.1990  11.7778
 H7U  N10  N  N     0  -0.461  84.2362  144.4496  16.1268
 H7U  N24  N  NH1   0  -0.572  77.5327  137.8543  14.8077
 H7U  O02  O  O2    0  -0.474  84.1911  139.9192  13.0570
 H7U  O03  O  O2    0  -0.462  80.7601  145.6255  20.1832
 H7U  S19  S  S2    0  -0.020  81.1713  141.2302  17.2320
 H7U  H1   H  HCR6  0   0.271  85.7607  141.8632  12.7955
 H7U  H2   H  HCH1  0   0.233  82.2556  139.2602  13.3709
 H7U  H3   H  HCH2  0   0.284  80.4977  141.8084  14.9982
 H7U  H4   H  HCH2  0   0.277  79.1360  141.8920  16.1184
 H7U  H5   H  HCH1  0   0.238  80.4646  139.3371  15.1016
 H7U  H6   H  HCH2  0   0.229  79.1872  140.4720  13.3368
 H7U  H7   H  HCH2  0   0.216  77.7924  140.6216  14.3997
 H7U  H8   H  HCH2  0   0.216  78.0048  139.7154  16.8593
 H7U  H9   H  HCH2  0   0.230  79.5242  138.9782  17.3575
 H7U  H10  H  HCH3  0   0.244  83.7151  138.3203  15.2151
 H7U  H11  H  HCH3  0   0.238  82.9067  137.0613  14.2923
 H7U  H12  H  HCH3  0   0.233  84.6125  137.4048  13.9980
 H7U  H13  H  HCH3  0   0.262  79.2235  145.2537  21.4308
 H7U  H14  H  HCH3  0   0.231  79.0338  144.5144  19.8294
 H7U  H15  H  HCH3  0   0.231  80.1619  143.8085  21.0082
 H7U  H16  H  HCR6  0   0.279  80.7253  143.2893  18.8118
 H7U  H17  H  HCR6  0   0.273  82.6330  147.1021  19.3667
 H7U  H18  H  HCR6  0   0.265  84.2121  146.5921  17.5451
 H7U  H19  H  HCR6  0   0.285  82.5493  140.3109  15.1882
 H7U  H20  H  HCR6  0   0.265  85.8038  143.9132  14.1588
 H7U  H21  H  HCH2  0   0.214  79.0396  138.0217  13.3939
 H7U  H22  H  HCH2  0   0.234  77.4908  138.6817  12.8995
 H7U  H23  H  HCH2  0   0.234  77.8215  137.2516  16.7773
 H7U  H24  H  HCH2  0   0.214  79.2397  137.1504  15.7498
 H7U  H25  H  HCH3  0   0.235  82.4834  137.3808  11.7804
 H7U  H26  H  HCH3  0   0.241  82.8992  138.9112  11.0108
 H7U  H27  H  HCH3  0   0.231  84.1765  137.7877  11.5056
 H7U  H28  H  HNH1  0   0.336  76.6646  138.3175  15.0529

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
 H7U  C27  C17  single    1.516  0.020  1.516
 H7U  O02  C17  single    1.433  0.020  1.433
 H7U  O02  C16  single    1.338  0.020  1.338
 H7U  C17  C28  single    1.519  0.020  1.519
 H7U  C15  C16  aromatic  1.428  0.020  1.428
 H7U  C15  C14  aromatic  1.355  0.020  1.355
 H7U  C23  N24  single    1.454  0.020  1.454
 H7U  C23  C22  single    1.527  0.020  1.527
 H7U  C16  C11  aromatic  1.369  0.020  1.369
 H7U  C14  C13  aromatic  1.426  0.020  1.426
 H7U  N24  C25  single    1.454  0.020  1.454
 H7U  C22  C21  single    1.529  0.020  1.529
 H7U  C11  C12  aromatic  1.421  0.020  1.421
 H7U  C13  C12  aromatic  1.429  0.020  1.429
 H7U  C13  N10  aromatic  1.328  0.020  1.328
 H7U  C25  C26  single    1.528  0.020  1.528
 H7U  C12  C18  aromatic  1.404  0.020  1.404
 H7U  C21  C26  single    1.527  0.020  1.527
 H7U  C21  C20  single    1.520  0.020  1.520
 H7U  N10  C09  aromatic  1.327  0.020  1.327
 H7U  C20  S19  single    1.837  0.020  1.837
 H7U  C18  S19  single    1.771  0.020  1.771
 H7U  C18  C08  aromatic  1.402  0.020  1.402
 H7U  C09  C08  aromatic  1.431  0.020  1.431
 H7U  C09  C07  aromatic  1.426  0.020  1.426
 H7U  C08  C04  aromatic  1.423  0.020  1.423
 H7U  C07  C06  aromatic  1.354  0.020  1.354
 H7U  C04  C05  aromatic  1.367  0.020  1.367
 H7U  C06  C05  aromatic  1.428  0.020  1.428
 H7U  C05  O03  single    1.341  0.020  1.341
 H7U  O03  C01  single    1.414  0.020  1.414
 H7U  C15  H1   single    0.930  0.020  1.080
 H7U  C17  H2   single    0.970  0.020  1.090
 H7U  C20  H3   single    0.970  0.020  1.090
 H7U  C20  H4   single    0.970  0.020  1.090
 H7U  C21  H5   single    0.970  0.020  1.090
 H7U  C22  H6   single    0.970  0.020  1.090
 H7U  C22  H7   single    0.970  0.020  1.090
 H7U  C26  H8   single    0.970  0.020  1.090
 H7U  C26  H9   single    0.970  0.020  1.090
 H7U  C28  H10  single    0.970  0.020  1.090
 H7U  C28  H11  single    0.970  0.020  1.090
 H7U  C28  H12  single    0.970  0.020  1.090
 H7U  C01  H13  single    0.970  0.020  1.090
 H7U  C01  H14  single    0.970  0.020  1.090
 H7U  C01  H15  single    0.970  0.020  1.090
 H7U  C04  H16  single    0.930  0.020  1.080
 H7U  C06  H17  single    0.930  0.020  1.080
 H7U  C07  H18  single    0.930  0.020  1.080
 H7U  C11  H19  single    0.930  0.020  1.080
 H7U  C14  H20  single    0.930  0.020  1.080
 H7U  C23  H21  single    0.970  0.020  1.090
 H7U  C23  H22  single    0.970  0.020  1.090
 H7U  C25  H23  single    0.970  0.020  1.090
 H7U  C25  H24  single    0.970  0.020  1.090
 H7U  C27  H25  single    0.970  0.020  1.090
 H7U  C27  H26  single    0.970  0.020  1.090
 H7U  C27  H27  single    0.970  0.020  1.090
 H7U  N24  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
 H7U  N10  C13  C14  118.23  3.000
 H7U  N10  C13  C12  123.27  3.000
 H7U  C14  C13  C12  118.50  3.000
 H7U  H1   C15  C16  118.75  3.000
 H7U  H1   C15  C14  120.71  3.000
 H7U  C16  C15  C14  120.54  3.000
 H7U  H2   C17  O02  109.01  3.000
 H7U  H2   C17  C27  108.66  3.000
 H7U  O02  C17  C27  106.32  3.000
 H7U  H2   C17  C28  109.85  3.000
 H7U  O02  C17  C28  110.93  3.000
 H7U  C27  C17  C28  111.96  3.000
 H7U  H4   C20  H3   107.98  3.000
 H7U  H4   C20  S19  108.25  3.000
 H7U  H3   C20  S19  107.67  3.000
 H7U  H4   C20  C21  110.83  3.000
 H7U  H3   C20  C21  110.47  3.000
 H7U  S19  C20  C21  111.51  3.000
 H7U  H5   C21  C26  108.12  3.000
 H7U  H5   C21  C22  107.78  3.000
 H7U  C26  C21  C22  109.70  3.000
 H7U  H5   C21  C20  108.24  3.000
 H7U  C26  C21  C20  112.92  3.000
 H7U  C22  C21  C20  109.92  3.000
 H7U  H7   C22  H6   106.97  3.000
 H7U  H7   C22  C23  109.52  3.000
 H7U  H6   C22  C23  109.98  3.000
 H7U  H7   C22  C21  109.40  3.000
 H7U  H6   C22  C21  110.17  3.000
 H7U  C23  C22  C21  110.71  3.000
 H7U  H9   C26  H8   106.97  3.000
 H7U  H9   C26  C25  109.42  3.000
 H7U  H8   C26  C25  109.54  3.000
 H7U  H9   C26  C21  110.91  3.000
 H7U  H8   C26  C21  109.19  3.000
 H7U  C25  C26  C21  110.73  3.000
 H7U  H12  C28  H11  108.01  3.000
 H7U  H12  C28  H10  108.29  3.000
 H7U  H11  C28  H10  107.47  3.000
 H7U  H12  C28  C17  110.65  3.000
 H7U  H11  C28  C17  109.63  3.000
 H7U  H10  C28  C17  112.63  3.000
 H7U  H15  C01  H14  108.82  3.000
 H7U  H15  C01  H13  108.95  3.000
 H7U  H14  C01  H13  108.93  3.000
 H7U  H15  C01  O03  111.76  3.000
 H7U  H14  C01  O03  111.76  3.000
 H7U  H13  C01  O03  106.54  3.000
 H7U  H16  C04  C08  117.85  3.000
 H7U  H16  C04  C05  121.67  3.000
 H7U  C08  C04  C05  120.47  3.000
 H7U  O03  C05  C06  114.50  3.000
 H7U  O03  C05  C04  125.01  3.000
 H7U  C06  C05  C04  120.49  3.000
 H7U  H17  C06  C07  120.85  3.000
 H7U  H17  C06  C05  118.85  3.000
 H7U  C07  C06  C05  120.30  3.000
 H7U  H18  C07  C09  118.06  3.000
 H7U  H18  C07  C06  120.83  3.000
 H7U  C09  C07  C06  121.11  3.000
 H7U  C18  C08  C09  117.42  3.000
 H7U  C09  C08  C04  119.04  3.000
 H7U  C18  C08  C04  123.53  3.000
 H7U  N10  C09  C08  123.32  3.000
 H7U  C08  C09  C07  118.57  3.000
 H7U  N10  C09  C07  118.10  3.000
 H7U  H19  C11  C16  121.35  3.000
 H7U  H19  C11  C12  117.93  3.000
 H7U  C16  C11  C12  120.72  3.000
 H7U  C18  C12  C11  123.35  3.000
 H7U  C18  C12  C13  117.52  3.000
 H7U  C11  C12  C13  119.13  3.000
 H7U  H20  C14  C15  120.83  3.000
 H7U  H20  C14  C13  118.09  3.000
 H7U  C15  C14  C13  121.08  3.000
 H7U  O02  C16  C11  125.80  3.000
 H7U  C11  C16  C15  120.01  3.000
 H7U  O02  C16  C15  114.19  3.000
 H7U  S19  C18  C12  120.28  3.000
 H7U  S19  C18  C08  120.17  3.000
 H7U  C12  C18  C08  119.53  3.000
 H7U  H22  C23  H21  106.65  3.000
 H7U  H22  C23  N24  108.79  3.000
 H7U  H21  C23  N24  107.98  3.000
 H7U  H22  C23  C22  110.25  3.000
 H7U  H21  C23  C22  108.95  3.000
 H7U  N24  C23  C22  113.94  3.000
 H7U  H24  C25  H23  106.62  3.000
 H7U  H24  C25  N24  107.96  3.000
 H7U  H23  C25  N24  108.75  3.000
 H7U  H24  C25  C26  109.01  3.000
 H7U  H23  C25  C26  110.21  3.000
 H7U  N24  C25  C26  114.00  3.000
 H7U  H27  C27  H26  108.64  3.000
 H7U  H27  C27  H25  107.86  3.000
 H7U  H26  C27  H25  107.94  3.000
 H7U  H27  C27  C17  111.19  3.000
 H7U  H26  C27  C17  111.41  3.000
 H7U  H25  C27  C17  109.69  3.000
 H7U  C09  N10  C13  118.93  3.000
 H7U  H28  N24  C25  108.81  3.000
 H7U  H28  N24  C23  108.81  3.000
 H7U  C25  N24  C23  111.61  3.000
 H7U  C16  O02  C17  120.69  3.000
 H7U  C05  O03  C01  118.36  3.000
 H7U  C18  S19  C20  101.46  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
 H7U  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 H7U  CONST_02  C16  C11  C12  C13     0.00   0.0  0
 H7U  CONST_03  C08  C18  C12  C13     0.00   0.0  0
 H7U  CONST_04  C08  C09  N10  C13     0.00   0.0  0
 H7U  CONST_05  C07  C09  N10  C13   180.00   0.0  0
 H7U  CONST_06  C12  C11  C16  C15     0.00   0.0  0
 H7U  CONST_07  C12  C13  C14  C15     0.00   0.0  0
 H7U  CONST_08  N10  C13  C14  C15   180.00   0.0  0
 H7U  CONST_09  C12  C18  C08  C04   180.00   0.0  0
 H7U  CONST_10  N10  C09  C08  C04   180.00   0.0  0
 H7U  CONST_11  C07  C09  C08  C04     0.00   0.0  0
 H7U  CONST_12  C07  C06  C05  C04     0.00   0.0  0
 H7U  CONST_13  C18  C08  C04  C05   180.00   0.0  0
 H7U  CONST_14  C09  C08  C04  C05     0.00   0.0  0
 H7U  CONST_15  C09  C07  C06  C05     0.00   0.0  0
 H7U  CONST_16  N10  C09  C07  C06   180.00   0.0  0
 H7U  CONST_17  C08  C09  C07  C06     0.00   0.0  0
 H7U  CONST_18  C08  C04  C05  C06     0.00   0.0  0
 H7U  CONST_19  C18  C08  C09  C07   180.00   0.0  0
 H7U  CONST_20  C11  C12  C18  C08   180.00   0.0  0
 H7U  CONST_21  C14  C13  N10  C09   180.00   0.0  0
 H7U  CONST_22  C12  C13  N10  C09     0.00   0.0  0
 H7U  CONST_23  C12  C18  C08  C09     0.00   0.0  0
 H7U  CONST_24  C14  C15  C16  C11     0.00   0.0  0
 H7U  CONST_25  C14  C13  C12  C11     0.00   0.0  0
 H7U  CONST_26  N10  C13  C12  C11   180.00   0.0  0
 H7U  CONST_27  C18  C12  C13  C14   180.00   0.0  0
 H7U  CONST_28  C18  C12  C11  C16   180.00   0.0  0
 H7U  CONST_29  N10  C13  C12  C18     0.00   0.0  0
 H7U  CONST_30  N10  C09  C08  C18     0.00   0.0  0
 H7U  CONST_31  S19  C18  C12  C13   180.00   0.0  0
 H7U  CONST_32  S19  C18  C08  C04     0.00   0.0  0
 H7U  CONST_33  O03  C05  C06  C07   180.00   0.0  0
 H7U  CONST_34  O03  C05  C04  C08   180.00   0.0  0
 H7U  CONST_35  S19  C18  C08  C09   180.00   0.0  0
 H7U  CONST_36  S19  C18  C12  C11     0.00   0.0  0
 H7U  CONST_37  O02  C16  C11  C12   180.00   0.0  0
 H7U  CONST_38  O02  C16  C15  C14   180.00   0.0  0
 H7U  CONST_39  H1   C15  C14  C13   180.00   0.0  0
 H7U  CONST_40  H19  C11  C12  C13   180.00   0.0  0
 H7U  CONST_41  H19  C11  C16  C15   180.00   0.0  0
 H7U  CONST_42  H17  C06  C05  C04   180.00   0.0  0
 H7U  CONST_43  H18  C07  C06  C05   180.00   0.0  0
 H7U  CONST_44  H16  C04  C05  C06   180.00   0.0  0
 H7U  CONST_45  H18  C07  C09  C08   180.00   0.0  0
 H7U  CONST_46  H16  C04  C08  C09   180.00   0.0  0
 H7U  CONST_47  H17  C06  C07  C09   180.00   0.0  0
 H7U  CONST_48  H1   C15  C16  C11   180.00   0.0  0
 H7U  CONST_49  H20  C14  C13  C12   180.00   0.0  0
 H7U  CONST_50  H20  C14  C15  C16   180.00   0.0  0
 H7U  CONST_51  H19  C11  C12  C18     0.00   0.0  0
 H7U  CONST_52  H16  C04  C08  C18     0.00   0.0  0
 H7U  CONST_53  H20  C14  C13  N10     0.00   0.0  0
 H7U  CONST_54  H18  C07  C09  N10     0.00   0.0  0
 H7U  Var_01    N24  C23  C22  C21    54.50  30.0  1
 H7U  Var_02    N24  C25  C26  C21   -54.44  30.0  1
 H7U  Var_03    C25  N24  C23  C22   -53.54  30.0  1
 H7U  Var_04    C23  N24  C25  C26    53.50  30.0  1
 H7U  Var_05    H21  C23  C22  C21   -66.14  30.0  1
 H7U  Var_06    H22  C23  C22  C21   177.15  30.0  1
 H7U  Var_07    H23  C25  C26  C21  -177.05  30.0  1
 H7U  Var_08    H24  C25  C26  C21    66.25  30.0  1
 H7U  Var_09    H28  N24  C23  C22    66.54  30.0  1
 H7U  Var_10    H28  N24  C25  C26   -66.58  30.0  1
 H7U  Var_11    H23  C25  N24  C23   176.91  30.0  1
 H7U  Var_12    H24  C25  N24  C23   -67.77  30.0  1
 H7U  Var_13    H21  C23  N24  C25    67.64  30.0  1
 H7U  Var_14    H22  C23  N24  C25  -176.98  30.0  1
 H7U  Var_15    H6   C22  C23  N24   176.50  30.0  1
 H7U  Var_16    H7   C22  C23  N24   -66.22  30.0  1
 H7U  Var_17    H8   C26  C25  N24    66.05  30.0  1
 H7U  Var_18    H9   C26  C25  N24  -176.99  30.0  1
 H7U  Var_19    C17  O02  C16  C15  -175.48  30.0  2
 H7U  Var_20    C11  C16  O02  C17     3.95  30.0  2
 H7U  Var_21    C12  C18  S19  C20   -72.03  30.0  3
 H7U  Var_22    C08  C18  S19  C20   109.65  30.0  3
 H7U  Var_23    C18  S19  C20  C21   139.44  30.0  3
 H7U  Var_24    C04  C05  O03  C01     1.49  30.0  3
 H7U  Var_25    C06  C05  O03  C01  -178.83  30.0  3
 H7U  Var_26    C16  O02  C17  C28   -82.19  30.0  2
 H7U  Var_27    C27  C17  O02  C16   155.86  30.0  3
 H7U  Var_28    H13  C01  O03  C05   178.97  30.0  3
 H7U  Var_29    H14  C01  O03  C05   -62.16  30.0  3
 H7U  Var_30    H15  C01  O03  C05    60.07  30.0  3
 H7U  Var_31    H2   C17  O02  C16    38.89  30.0  3
 H7U  Var_32    H3   C20  S19  C18    18.11  30.0  2
 H7U  Var_33    H4   C20  S19  C18   -98.39  30.0  2
 H7U  Var_34    H25  C27  C17  C28    59.68  30.0  3
 H7U  Var_35    H26  C27  C17  C28   179.12  30.0  3
 H7U  Var_36    H27  C27  C17  C28   -59.54  30.0  3
 H7U  Var_37    H10  C28  C17  C27   178.04  30.0  3
 H7U  Var_38    H11  C28  C17  C27   -62.36  30.0  3
 H7U  Var_39    H12  C28  C17  C27    56.68  30.0  3
 H7U  Var_40    H25  C27  C17  O02  -179.03  30.0  3
 H7U  Var_41    H26  C27  C17  O02   -59.58  30.0  3
 H7U  Var_42    H27  C27  C17  O02    61.76  30.0  3
 H7U  Var_43    H10  C28  C17  O02    59.44  30.0  3
 H7U  Var_44    H11  C28  C17  O02   179.04  30.0  3
 H7U  Var_45    H12  C28  C17  O02   -61.92  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
 H7U  chir_01  C21  C22  C26  C20  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
 H7U  plan-1  C13  0.020
 H7U  plan-1  C15  0.020
 H7U  plan-1  C04  0.020
 H7U  plan-1  C05  0.020
 H7U  plan-1  C06  0.020
 H7U  plan-1  C07  0.020
 H7U  plan-1  C08  0.020
 H7U  plan-1  C09  0.020
 H7U  plan-1  C11  0.020
 H7U  plan-1  C12  0.020
 H7U  plan-1  C14  0.020
 H7U  plan-1  C16  0.020
 H7U  plan-1  C18  0.020
 H7U  plan-1  N10  0.020
 H7U  plan-1  O02  0.020
 H7U  plan-1  O03  0.020
 H7U  plan-1  S19  0.020
 H7U  plan-1  H1   0.020
 H7U  plan-1  H16  0.020
 H7U  plan-1  H17  0.020
 H7U  plan-1  H18  0.020
 H7U  plan-1  H19  0.020
 H7U  plan-1  H20  0.020

