# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 02:11:44 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CC(C1)NC(=O)Cn2cc(C(=O)N3CCc4c(C3)cccc4OC)c5cc(Br)ccc25
#
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
 O5Y  O5Y  2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-3-yl)acetamide  ligand  65  36  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O5Y
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
 O5Y  C01   C   CH3   0  -0.656  -10.0542  -1.2582  -0.4163
 O5Y  C02   C   CH2   0  -0.573   -8.6984  -0.7446   0.0340
 O5Y  C03   C   C     0   0.530   -8.5325   0.7486  -0.1472
 O5Y  O04   O   O     0  -0.503   -9.4118   1.4816  -0.5822
 O5Y  N05   N   N     0  -0.456   -7.3377   1.2311   0.2097
 O5Y  C06   C   C     0  -0.261   -6.8230   2.5847   0.1527
 O5Y  C07   C   C     0  -0.148   -5.5073   2.0587   0.7618
 O5Y  C08   C   C     0  -0.238   -6.1141   0.6352   0.7204
 O5Y  N09   N   NH1   0  -0.644   -4.3449   2.2895  -0.0488
 O5Y  C10   C   C     0   0.546   -3.1414   1.8248   0.3096
 O5Y  O11   O   O     0  -0.469   -2.9473   1.1731   1.3202
 O5Y  C12   C   CH2   0  -0.471   -2.0045   2.2041  -0.6339
 O5Y  N13   N   NR5   0  -0.517   -0.8830   1.3281  -0.4677
 O5Y  C14   C   CR15  0  -0.001    0.2079   1.5824   0.2971
 O5Y  C15   C   CR5   0  -0.203    1.0261   0.4825   0.3449
 O5Y  C16   C   C     0   0.506    2.2467   0.2780   1.1406
 O5Y  O17   O   O     0  -0.493    2.4769  -0.8303   1.6144
 O5Y  N18   N   NT    0  -0.471    3.0613   1.3367   1.3767
 O5Y  C19   C   CH2   0  -0.340    4.1865   1.1852   2.2800
 O5Y  C20   C   CH2   0  -0.481    5.4598   0.8961   1.5058
 O5Y  C21   C   CR6   0  -0.028    5.6221   1.8673   0.3666
 O5Y  C22   C   CR6   0   0.360    6.8665   2.0074  -0.2728
 O5Y  O23   O   O2    0  -0.466    7.8438   1.1975   0.1801
 O5Y  C24   C   CH3   0  -0.435    9.1308   1.2994  -0.3941
 O5Y  C25   C   CR16  0  -0.400    7.0396   2.9302  -1.2967
 O5Y  C26   C   CR16  0  -0.246    5.9621   3.7137  -1.6985
 O5Y  C27   C   CR16  0  -0.316    4.7286   3.5730  -1.0957
 O5Y  C28   C   CR6   0   0.060    4.5559   2.6450  -0.0674
 O5Y  C29   C   CH2   0  -0.350    3.1783   2.5140   0.5446
 O5Y  C30   C   CR56  0   0.080    0.3669  -0.5368  -0.4213
 O5Y  C31   C   CR16  0  -0.341    0.6775  -1.8612  -0.7431
 O5Y  C32   C   CR6   0  -0.116   -0.2118  -2.5533  -1.5387
 O5Y  BR33  BR  BR    0  -0.061    0.1722  -4.3511  -1.9933
 O5Y  C34   C   CR16  0  -0.252   -1.3980  -1.9843  -2.0224
 O5Y  C35   C   CR16  0  -0.296   -1.7134  -0.6765  -1.7117
 O5Y  C36   C   CR56  0   0.384   -0.8219   0.0332  -0.9141
 O5Y  H1    H   HCH3  0   0.228  -10.2196  -1.0760  -1.4776
 O5Y  H2    H   HCH3  0   0.233  -10.1200  -2.3331  -0.2514
 O5Y  H3    H   HCH3  0   0.228  -10.8672  -0.7875   0.1351
 O5Y  H4    H   HCH2  0   0.265   -8.5298  -0.9891   1.0876
 O5Y  H5    H   HCH2  0   0.262   -7.9001  -1.2556  -0.5131
 O5Y  H6    H   H     0   0.252   -6.7357   2.9832  -0.8621
 O5Y  H7    H   H     0   0.260   -7.3635   3.3045   0.7681
 O5Y  H8    H   H     0   0.291   -5.3349   2.4094   1.7789
 O5Y  H9    H   H     0   0.255   -6.2180   0.1471   1.6908
 O5Y  H10   H   H     0   0.249   -5.6229  -0.0468   0.0225
 O5Y  H11   H   HNH1  0   0.413   -4.4546   2.7655  -0.9309
 O5Y  H12   H   HCH2  0   0.304   -2.3312   2.2038  -1.6755
 O5Y  H13   H   HCH2  0   0.327   -1.6892   3.2243  -0.4084
 O5Y  H14   H   HCR5  0   0.313    0.3129   2.5437   0.7769
 O5Y  H15   H   HCH2  0   0.256    4.2892   2.1212   2.8367
 O5Y  H16   H   HCH2  0   0.267    3.9825   0.3990   3.0016
 O5Y  H17   H   HCH2  0   0.253    6.3118   0.9594   2.1854
 O5Y  H18   H   HCH2  0   0.252    5.4397  -0.1323   1.1325
 O5Y  H19   H   HCH3  0   0.259    9.7559   0.5709   0.1163
 O5Y  H20   H   HCH3  0   0.228    9.1221   1.0676  -1.4624
 O5Y  H21   H   HCH3  0   0.228    9.5622   2.2940  -0.2543
 O5Y  H22   H   HCR6  0   0.277    7.9945   3.0513  -1.7897
 O5Y  H23   H   HCR6  0   0.256    6.0964   4.4301  -2.4985
 O5Y  H24   H   HCR6  0   0.245    3.8903   4.1768  -1.4227
 O5Y  H25   H   HCH2  0   0.279    2.4523   2.4780  -0.2638
 O5Y  H26   H   HCH2  0   0.265    2.9535   3.4105   1.1330
 O5Y  H27   H   HCR6  0   0.269    1.5825  -2.3223  -0.3740
 O5Y  H28   H   HCR6  0   0.279   -2.0729  -2.5613  -2.6391
 O5Y  H29   H   HCR6  0   0.276   -2.6294  -0.2377  -2.0852

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
 O5Y  C01  C02   single    1.518  0.020  1.518
 O5Y  C02  C03   single    1.513  0.020  1.513
 O5Y  C08  N05   single    1.454  0.020  1.454
 O5Y  C08  C07   single    1.548  0.020  1.548
 O5Y  C03  N05   single    1.337  0.020  1.337
 O5Y  C03  O04   double    1.225  0.020  1.225
 O5Y  N05  C06   single    1.449  0.020  1.449
 O5Y  C07  C06   single    1.542  0.020  1.542
 O5Y  C07  N09   single    1.436  0.020  1.436
 O5Y  C24  O23   single    1.413  0.020  1.413
 O5Y  N09  C10   single    1.339  0.020  1.339
 O5Y  O23  C22   single    1.348  0.020  1.348
 O5Y  C10  O11   double    1.218  0.020  1.218
 O5Y  C10  C12   single    1.525  0.020  1.525
 O5Y  C22  C25   aromatic  1.389  0.020  1.389
 O5Y  C22  C21   aromatic  1.406  0.020  1.406
 O5Y  C25  C26   aromatic  1.391  0.020  1.391
 O5Y  C20  C21   single    1.506  0.020  1.506
 O5Y  C20  C19   single    1.518  0.020  1.518
 O5Y  C12  N13   single    1.433  0.020  1.433
 O5Y  C21  C28   aromatic  1.389  0.020  1.389
 O5Y  C19  N18   single    1.451  0.020  1.451
 O5Y  C26  C27   aromatic  1.380  0.020  1.380
 O5Y  N13  C14   aromatic  1.356  0.020  1.356
 O5Y  N13  C36   aromatic  1.371  0.020  1.371
 O5Y  C14  C15   aromatic  1.372  0.020  1.372
 O5Y  C28  C27   aromatic  1.396  0.020  1.396
 O5Y  C28  C29   single    1.513  0.020  1.513
 O5Y  N18  C29   single    1.446  0.020  1.446
 O5Y  N18  C16   single    1.357  0.020  1.357
 O5Y  C36  C35   aromatic  1.391  0.020  1.391
 O5Y  C36  C30   aromatic  1.407  0.020  1.407
 O5Y  C15  C16   single    1.471  0.020  1.471
 O5Y  C15  C30   aromatic  1.435  0.020  1.435
 O5Y  C35  C34   aromatic  1.381  0.020  1.381
 O5Y  C16  O17   double    1.227  0.020  1.227
 O5Y  C30  C31   aromatic  1.398  0.020  1.398
 O5Y  C34  C32   aromatic  1.402  0.020  1.402
 O5Y  C31  C32   aromatic  1.379  0.020  1.379
 O5Y  C32  BR33  single    1.894  0.020  1.894
 O5Y  C01  H1    single    0.970  0.020  1.090
 O5Y  C01  H2    single    0.970  0.020  1.090
 O5Y  C01  H3    single    0.970  0.020  1.090
 O5Y  C02  H4    single    0.970  0.020  1.090
 O5Y  C02  H5    single    0.970  0.020  1.090
 O5Y  C06  H6    single    0.970  0.020  1.090
 O5Y  C06  H7    single    0.970  0.020  1.090
 O5Y  C07  H8    single    0.970  0.020  1.090
 O5Y  C08  H9    single    0.970  0.020  1.090
 O5Y  C08  H10   single    0.970  0.020  1.090
 O5Y  N09  H11   single    0.860  0.020  1.020
 O5Y  C12  H12   single    0.970  0.020  1.090
 O5Y  C12  H13   single    0.970  0.020  1.090
 O5Y  C14  H14   single    0.930  0.020  1.080
 O5Y  C19  H15   single    0.970  0.020  1.090
 O5Y  C19  H16   single    0.970  0.020  1.090
 O5Y  C20  H17   single    0.970  0.020  1.090
 O5Y  C20  H18   single    0.970  0.020  1.090
 O5Y  C24  H19   single    0.970  0.020  1.090
 O5Y  C24  H20   single    0.970  0.020  1.090
 O5Y  C24  H21   single    0.970  0.020  1.090
 O5Y  C25  H22   single    0.930  0.020  1.080
 O5Y  C26  H23   single    0.930  0.020  1.080
 O5Y  C27  H24   single    0.930  0.020  1.080
 O5Y  C29  H25   single    0.970  0.020  1.090
 O5Y  C29  H26   single    0.970  0.020  1.090
 O5Y  C31  H27   single    0.930  0.020  1.080
 O5Y  C34  H28   single    0.930  0.020  1.080
 O5Y  C35  H29   single    0.930  0.020  1.080

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
 O5Y  H3    C01  H2    107.74  3.000
 O5Y  H3    C01  H1    107.91  3.000
 O5Y  H2    C01  H1    107.66  3.000
 O5Y  H3    C01  C02   111.73  3.000
 O5Y  H2    C01  C02   110.05  3.000
 O5Y  H1    C01  C02   111.59  3.000
 O5Y  H5    C02  H4    105.34  3.000
 O5Y  H5    C02  C03   108.72  3.000
 O5Y  H4    C02  C03   108.59  3.000
 O5Y  H5    C02  C01   110.19  3.000
 O5Y  H4    C02  C01   110.33  3.000
 O5Y  C03   C02  C01   113.34  3.000
 O5Y  N05   C03  O04   121.36  3.000
 O5Y  O04   C03  C02   123.68  3.000
 O5Y  N05   C03  C02   114.97  3.000
 O5Y  C08   N05  C06    95.61  3.000
 O5Y  C06   N05  C03   130.09  3.000
 O5Y  C08   N05  C03   134.27  3.000
 O5Y  H7    C06  H6    108.83  3.000
 O5Y  H7    C06  C07   115.16  3.000
 O5Y  H6    C06  C07   115.00  3.000
 O5Y  H7    C06  N05   114.73  3.000
 O5Y  H6    C06  N05   113.90  3.000
 O5Y  C07   C06  N05    88.22  3.000
 O5Y  H8    C07  N09   110.31  3.000
 O5Y  H8    C07  C08   112.51  3.000
 O5Y  N09   C07  C08   116.75  3.000
 O5Y  H8    C07  C06   113.20  3.000
 O5Y  N09   C07  C06   114.39  3.000
 O5Y  C08   C07  C06    88.21  3.000
 O5Y  H10   C08  H9    109.37  3.000
 O5Y  H10   C08  C07   114.52  3.000
 O5Y  H9    C08  C07   115.15  3.000
 O5Y  H10   C08  N05   114.20  3.000
 O5Y  H9    C08  N05   114.56  3.000
 O5Y  C07   C08  N05    87.84  3.000
 O5Y  H11   N09  C10   119.72  3.000
 O5Y  H11   N09  C07   118.79  3.000
 O5Y  C10   N09  C07   121.39  3.000
 O5Y  C12   C10  O11   121.84  3.000
 O5Y  C12   C10  N09   114.72  3.000
 O5Y  O11   C10  N09   123.43  3.000
 O5Y  H13   C12  H12   106.50  3.000
 O5Y  H13   C12  N13   108.75  3.000
 O5Y  H12   C12  N13   110.17  3.000
 O5Y  H13   C12  C10   108.66  3.000
 O5Y  H12   C12  C10   111.53  3.000
 O5Y  N13   C12  C10   111.08  3.000
 O5Y  C36   N13  C14   108.96  3.000
 O5Y  C36   N13  C12   125.07  3.000
 O5Y  C14   N13  C12   125.47  3.000
 O5Y  H14   C14  C15   129.84  3.000
 O5Y  H14   C14  N13   119.72  3.000
 O5Y  C15   C14  N13   110.43  3.000
 O5Y  C30   C15  C16   124.82  3.000
 O5Y  C30   C15  C14   106.08  3.000
 O5Y  C16   C15  C14   128.69  3.000
 O5Y  N18   C16  O17   121.67  3.000
 O5Y  O17   C16  C15   119.34  3.000
 O5Y  N18   C16  C15   118.94  3.000
 O5Y  C29   N18  C19   112.36  3.000
 O5Y  C29   N18  C16   125.71  3.000
 O5Y  C19   N18  C16   119.51  3.000
 O5Y  H16   C19  H15   107.39  3.000
 O5Y  H16   C19  C20   111.01  3.000
 O5Y  H15   C19  C20   110.11  3.000
 O5Y  H16   C19  N18   110.09  3.000
 O5Y  H15   C19  N18   107.47  3.000
 O5Y  C20   C19  N18   110.66  3.000
 O5Y  H18   C20  H17   106.33  3.000
 O5Y  H18   C20  C21   110.49  3.000
 O5Y  H17   C20  C21   110.45  3.000
 O5Y  H18   C20  C19   109.73  3.000
 O5Y  H17   C20  C19   109.03  3.000
 O5Y  C21   C20  C19   110.70  3.000
 O5Y  C28   C21  C22   118.78  3.000
 O5Y  C28   C21  C20   120.97  3.000
 O5Y  C22   C21  C20   120.25  3.000
 O5Y  C25   C22  O23   123.82  3.000
 O5Y  C25   C22  C21   120.77  3.000
 O5Y  O23   C22  C21   115.41  3.000
 O5Y  C24   O23  C22   118.73  3.000
 O5Y  H21   C24  H20   108.73  3.000
 O5Y  H21   C24  H19   108.83  3.000
 O5Y  H20   C24  H19   108.74  3.000
 O5Y  H21   C24  O23   111.91  3.000
 O5Y  H20   C24  O23   112.00  3.000
 O5Y  H19   C24  O23   106.54  3.000
 O5Y  H22   C25  C26   119.28  3.000
 O5Y  H22   C25  C22   121.36  3.000
 O5Y  C26   C25  C22   119.37  3.000
 O5Y  H23   C26  C27   120.08  3.000
 O5Y  H23   C26  C25   119.35  3.000
 O5Y  C27   C26  C25   120.57  3.000
 O5Y  H24   C27  C28   119.80  3.000
 O5Y  H24   C27  C26   120.19  3.000
 O5Y  C28   C27  C26   120.01  3.000
 O5Y  C29   C28  C27   117.92  3.000
 O5Y  C29   C28  C21   121.60  3.000
 O5Y  C27   C28  C21   120.48  3.000
 O5Y  H26   C29  H25   106.82  3.000
 O5Y  H26   C29  C28   109.46  3.000
 O5Y  H25   C29  C28   108.07  3.000
 O5Y  H26   C29  N18   109.90  3.000
 O5Y  H25   C29  N18   110.29  3.000
 O5Y  C28   C29  N18   112.13  3.000
 O5Y  C36   C30  C31   119.39  3.000
 O5Y  C31   C30  C15   133.92  3.000
 O5Y  C36   C30  C15   106.69  3.000
 O5Y  H27   C31  C32   121.52  3.000
 O5Y  H27   C31  C30   120.77  3.000
 O5Y  C32   C31  C30   117.70  3.000
 O5Y  C34   C32  BR33  118.31  3.000
 O5Y  BR33  C32  C31   118.95  3.000
 O5Y  C34   C32  C31   122.75  3.000
 O5Y  H28   C34  C35   119.42  3.000
 O5Y  H28   C34  C32   120.57  3.000
 O5Y  C35   C34  C32   120.01  3.000
 O5Y  H29   C35  C36   122.25  3.000
 O5Y  H29   C35  C34   119.98  3.000
 O5Y  C36   C35  C34   117.77  3.000
 O5Y  C35   C36  C30   122.38  3.000
 O5Y  C30   C36  N13   107.82  3.000
 O5Y  C35   C36  N13   129.80  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
 O5Y  CONST_01  C30   C15  C14  N13      0.00   0.0  0
 O5Y  CONST_02  C34   C35  C36  N13    180.00   0.0  0
 O5Y  CONST_03  C15   C30  C36  N13      0.00   0.0  0
 O5Y  CONST_04  C31   C30  C36  N13    180.00   0.0  0
 O5Y  CONST_05  C35   C36  N13  C14    180.00   0.0  0
 O5Y  CONST_06  C30   C36  N13  C14      0.00   0.0  0
 O5Y  CONST_07  C36   C30  C15  C14      0.00   0.0  0
 O5Y  CONST_08  C31   C30  C15  C14    180.00   0.0  0
 O5Y  CONST_09  C36   N13  C14  C15      0.00   0.0  0
 O5Y  CONST_10  C35   C36  C30  C15    180.00   0.0  0
 O5Y  CONST_11  C32   C31  C30  C15    180.00   0.0  0
 O5Y  CONST_12  C26   C25  C22  C21      0.00   0.0  0
 O5Y  CONST_13  C26   C27  C28  C21      0.00   0.0  0
 O5Y  CONST_14  C27   C26  C25  C22      0.00   0.0  0
 O5Y  CONST_15  C27   C28  C21  C22      0.00   0.0  0
 O5Y  CONST_16  C28   C21  C22  C25      0.00   0.0  0
 O5Y  CONST_17  C28   C27  C26  C25      0.00   0.0  0
 O5Y  CONST_18  C34   C35  C36  C30      0.00   0.0  0
 O5Y  CONST_19  C34   C32  C31  C30      0.00   0.0  0
 O5Y  CONST_20  C35   C36  C30  C31      0.00   0.0  0
 O5Y  CONST_21  C35   C34  C32  C31      0.00   0.0  0
 O5Y  CONST_22  C36   C35  C34  C32      0.00   0.0  0
 O5Y  CONST_23  C36   C30  C31  C32      0.00   0.0  0
 O5Y  CONST_24  C15   C14  N13  C12    180.00   0.0  0
 O5Y  CONST_25  C35   C36  N13  C12      0.00   0.0  0
 O5Y  CONST_26  C30   C36  N13  C12    180.00   0.0  0
 O5Y  CONST_27  C16   C15  C14  N13    180.00   0.0  0
 O5Y  CONST_28  C36   C30  C15  C16    180.00   0.0  0
 O5Y  CONST_29  C31   C30  C15  C16      0.00   0.0  0
 O5Y  CONST_30  O23   C22  C21  C20      0.00   0.0  0
 O5Y  CONST_31  C26   C25  C22  O23    180.00   0.0  0
 O5Y  CONST_32  C28   C21  C22  O23    180.00   0.0  0
 O5Y  CONST_33  BR33  C32  C31  C30    180.00   0.0  0
 O5Y  CONST_34  C35   C34  C32  BR33   180.00   0.0  0
 O5Y  CONST_35  C19   N18  C16  C15    180.00   0.0  0
 O5Y  CONST_37  H29   C35  C36  N13      0.00   0.0  0
 O5Y  CONST_38  H27   C31  C30  C15      0.00   0.0  0
 O5Y  CONST_39  H22   C25  C22  C21    180.00   0.0  0
 O5Y  CONST_40  H24   C27  C28  C21    180.00   0.0  0
 O5Y  CONST_41  H23   C26  C25  C22    180.00   0.0  0
 O5Y  CONST_42  H14   C14  C15  C30    180.00   0.0  0
 O5Y  CONST_43  H28   C34  C32  C31    180.00   0.0  0
 O5Y  CONST_44  C08   N05  C03  C02      0.00   0.0  0
 O5Y  CONST_45  C06   N05  C03  C02    180.00   0.0  0
 O5Y  CONST_46  C08   N05  C03  O04    180.00   0.0  0
 O5Y  CONST_47  C06   N05  C03  O04      0.00   0.0  0
 O5Y  CONST_48  C19   N18  C16  O17      0.00   0.0  0
 O5Y  CONST_50  O11   C10  N09  C07      0.00   0.0  0
 O5Y  CONST_51  C12   C10  N09  C07    180.00   0.0  0
 O5Y  CONST_52  H11   N09  C10  O11    180.00   0.0  0
 O5Y  Var_01    C07   C08  N05  C06      2.75  30.0  1
 O5Y  Var_02    C21   C20  C19  N18     48.54  30.0  1
 O5Y  Var_03    C21   C28  C29  N18    -12.35  30.0  1
 O5Y  Var_04    C22   C21  C20  C19    164.12  30.0  1
 O5Y  Var_05    C28   C29  N18  C19     46.60  30.0  1
 O5Y  Var_06    C29   N18  C19  C20    -66.83  30.0  1
 O5Y  Var_07    N18   C16  C15  C14    -34.34  30.0  2
 O5Y  Var_08    C14   N13  C12  C10    -96.70  30.0  2
 O5Y  Var_09    C25   C22  O23  C24      1.22  30.0  2
 O5Y  Var_10    N05   C03  C02  C01   -178.48  30.0  3
 O5Y  Var_11    N13   C12  C10  N09   -159.99  30.0  3
 O5Y  Var_12    H19   C24  O23  C22    179.63  30.0  3
 O5Y  Var_13    H1    C01  C02  C03     61.24  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
 O5Y  chir_01  C07  C08  C06  N09  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
 O5Y  plan-1  C12   0.020
 O5Y  plan-1  N13   0.020
 O5Y  plan-1  C14   0.020
 O5Y  plan-1  C15   0.020
 O5Y  plan-1  C16   0.020
 O5Y  plan-1  C30   0.020
 O5Y  plan-1  C31   0.020
 O5Y  plan-1  C32   0.020
 O5Y  plan-1  BR33  0.020
 O5Y  plan-1  C34   0.020
 O5Y  plan-1  C35   0.020
 O5Y  plan-1  C36   0.020
 O5Y  plan-1  H14   0.020
 O5Y  plan-1  H27   0.020
 O5Y  plan-1  H28   0.020
 O5Y  plan-1  H29   0.020
 O5Y  plan-2  C20   0.020
 O5Y  plan-2  C21   0.020
 O5Y  plan-2  C22   0.020
 O5Y  plan-2  O23   0.020
 O5Y  plan-2  C25   0.020
 O5Y  plan-2  C26   0.020
 O5Y  plan-2  C27   0.020
 O5Y  plan-2  C28   0.020
 O5Y  plan-2  C29   0.020
 O5Y  plan-2  H22   0.020
 O5Y  plan-2  H23   0.020
 O5Y  plan-2  H24   0.020
 O5Y  plan-3  C02   0.020
 O5Y  plan-3  C03   0.020
 O5Y  plan-3  O04   0.020
 O5Y  plan-3  N05   0.020
 O5Y  plan-3  C06   0.020
 O5Y  plan-3  C08   0.020
 O5Y  plan-4  C07   0.020
 O5Y  plan-4  N09   0.020
 O5Y  plan-4  C10   0.020
 O5Y  plan-4  O11   0.020
 O5Y  plan-4  C12   0.020
 O5Y  plan-4  H11   0.020
 O5Y  plan-5  C15   0.020
 O5Y  plan-5  C16   0.020
 O5Y  plan-5  O17   0.020
 O5Y  plan-5  N18   0.020
 O5Y  plan-5  C19   0.020
 O5Y  plan-5  C29   0.020

