# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 06:36:44 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: (4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4cc(Cl)ccc34)COc5ccc(cc25)[C@](O)(CC1=O)C(O)=O
#
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
 Q4Y  Q4Y  '(4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid'  ligand  72  38  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q4Y
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
 Q4Y  C9   C   CH2    0  -0.427   2.9300  -1.6956  -1.3958
 Q4Y  C8   C   CH2    0  -0.456   3.7398  -2.7271  -0.6314
 Q4Y  C7   C   CH2    0  -0.502   5.1897  -2.2832  -0.5661
 Q4Y  C4   C   CR6    0   0.038   5.3275  -0.8659  -0.0784
 Q4Y  C3   C   CR16   0  -0.256   6.5528  -0.4708   0.4567
 Q4Y  C2   C   CR6    0  -0.045   6.7328   0.8151   0.9272
 Q4Y  CL1  CL  CL     0  -0.138   8.2703   1.2799   1.5842
 Q4Y  C1   C   CR16   0  -0.216   5.6976   1.7335   0.8902
 Q4Y  C6   C   CR16   0  -0.321   4.4824   1.3364   0.3593
 Q4Y  C5   C   CR6    0   0.183   4.2704   0.0505  -0.1465
 Q4Y  C10  C   CT     0  -0.210   2.9027  -0.3299  -0.6985
 Q4Y  C14  C   CH2    0  -0.276   1.9184  -0.3552   0.4906
 Q4Y  C11  C   CH2    0  -0.165   2.4630   0.7312  -1.7123
 Q4Y  O1   O   O2     0  -0.499   1.2185   0.4277  -2.3184
 Q4Y  C12  C   C      0   0.295   0.0950   0.7999  -1.6388
 Q4Y  C15  C   C1     0  -0.344  -0.7478   1.7283  -2.2332
 Q4Y  C16  C   C1     0  -0.312  -1.9601   2.0626  -1.6545
 Q4Y  C17  C   C      0   0.105  -2.3302   1.5081  -0.4317
 Q4Y  C18  C   C1     0  -0.388  -1.4478   0.6342   0.1877
 Q4Y  C13  C   C      0   0.301  -0.2537   0.2244  -0.4106
 Q4Y  N1   N   NT    -1  -0.507   0.5710  -0.7582   0.1448
 Q4Y  C21  C   CH2    0  -0.288   0.0128  -1.7917   1.0035
 Q4Y  C30  C   CH2    0  -0.449  -1.3271  -2.3642   0.5467
 Q4Y  C25  C   CH2    0  -0.443  -1.5079  -3.8233   0.9784
 Q4Y  C26  C   CH2    0  -0.492  -2.9637  -4.1810   1.3106
 Q4Y  C27  C   C1     0  -0.192  -3.9470  -3.6538   0.3137
 Q4Y  C29  C   C1     0  -0.199  -4.9058  -2.7870   0.6204
 Q4Y  C28  C   CH2    0  -0.372  -5.8702  -2.1761  -0.3493
 Q4Y  N2   N   NT     0  -0.450  -5.8852  -0.7210  -0.2502
 Q4Y  C24  C   CH3    0  -0.522  -6.6975  -0.1758   0.8203
 Q4Y  C23  C   C      0   0.577  -4.9374  -0.0269  -0.9302
 Q4Y  O5   O   O      0  -0.491  -4.1862  -0.5845  -1.7182
 Q4Y  C22  C   CH2    0  -0.577  -4.8369   1.4716  -0.7298
 Q4Y  C19  C   CT     0   0.062  -3.6710   1.8338   0.2140
 Q4Y  C20  C   C      0   0.431  -3.7336   3.3615   0.5373
 Q4Y  O4   O   O      0  -0.572  -3.8163   4.1607  -0.4031
 Q4Y  O3   O   OC    -1  -0.601  -3.6961   3.6214   1.7614
 Q4Y  O2   O   OH1    0  -0.675  -3.8257   1.1395   1.4199
 Q4Y  H1   H   HCH2   0   0.227   3.3669  -1.5838  -2.3945
 Q4Y  H2   H   HCH2   0   0.250   1.9048  -2.0364  -1.5423
 Q4Y  H3   H   HCH2   0   0.226   3.3396  -2.8667   0.3779
 Q4Y  H4   H   HCH2   0   0.241   3.6736  -3.6983  -1.1249
 Q4Y  H5   H   HCH2   0   0.251   5.7758  -2.9464   0.0736
 Q4Y  H6   H   HCH2   0   0.248   5.6300  -2.3597  -1.5662
 Q4Y  H7   H   HCR6   0   0.269   7.3662  -1.1843   0.5068
 Q4Y  H8   H   HCR6   0   0.275   5.8281   2.7379   1.2691
 Q4Y  H9   H   HCR6   0   0.259   3.6848   2.0675   0.3522
 Q4Y  H10  H   HCH2   0   0.251   2.3000  -1.0543   1.2376
 Q4Y  H11  H   HCH2   0   0.232   1.9188   0.6292   0.9782
 Q4Y  H12  H   HCH2   0   0.225   2.4095   1.7240  -1.2538
 Q4Y  H13  H   HCH2   0   0.244   3.1944   0.7812  -2.5223
 Q4Y  H14  H   H      0   0.246  -0.4628   2.1600  -3.1855
 Q4Y  H15  H   H      0   0.236  -2.6109   2.7612  -2.1606
 Q4Y  H16  H   H      0   0.250  -1.7105   0.2281   1.1526
 Q4Y  H17  H   HCH2   0   0.236   0.7520  -2.5987   1.0116
 Q4Y  H18  H   HCH2   0   0.206  -0.0811  -1.4606   2.0498
 Q4Y  H19  H   HCH2   0   0.247  -2.1508  -1.7699   0.9415
 Q4Y  H20  H   HCH2   0   0.232  -1.4178  -2.2854  -0.5390
 Q4Y  H21  H   HCH2   0   0.223  -1.1268  -4.4841   0.1952
 Q4Y  H22  H   HCH2   0   0.228  -0.9045  -4.0369   1.8661
 Q4Y  H23  H   HCH2   0   0.234  -3.0498  -5.2690   1.3941
 Q4Y  H24  H   HCH2   0   0.227  -3.2117  -3.7728   2.2944
 Q4Y  H25  H   H      0   0.225  -3.8280  -3.9749  -0.7194
 Q4Y  H26  H   H      0   0.228  -5.0050  -2.4632   1.6548
 Q4Y  H27  H   HCH2   0   0.255  -5.6314  -2.4757  -1.3686
 Q4Y  H28  H   HCH2   0   0.247  -6.8868  -2.5218  -0.1432
 Q4Y  H29  H   HCH3   0   0.239  -6.1659  -0.1396   1.7716
 Q4Y  H30  H   HCH3   0   0.249  -7.0484   0.8266   0.5919
 Q4Y  H31  H   HCH3   0   0.241  -7.5795  -0.8022   0.9416
 Q4Y  H32  H   HCH2   0   0.266  -4.6646   1.9154  -1.7097
 Q4Y  H33  H   HCH2   0   0.250  -5.7551   1.9132  -0.3438
 Q4Y  H35  H   HOH1   0   0.429  -3.7938   1.8651   2.0758

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
 Q4Y  CL1  C2   single    1.735  0.020  1.735
 Q4Y  C2   C1   aromatic  1.384  0.020  1.384
 Q4Y  C2   C3   aromatic  1.381  0.020  1.381
 Q4Y  C1   C6   aromatic  1.384  0.020  1.384
 Q4Y  C3   C4   aromatic  1.394  0.020  1.394
 Q4Y  C6   C5   aromatic  1.398  0.020  1.398
 Q4Y  C4   C5   aromatic  1.401  0.020  1.401
 Q4Y  C4   C7   single    1.505  0.020  1.505
 Q4Y  C11  O1   single    1.417  0.020  1.417
 Q4Y  C11  C10  single    1.532  0.020  1.532
 Q4Y  C5   C10  single    1.523  0.020  1.523
 Q4Y  C7   C8   single    1.518  0.020  1.518
 Q4Y  O1   C12  single    1.365  0.020  1.365
 Q4Y  C10  C9   single    1.534  0.020  1.534
 Q4Y  C10  C14  single    1.544  0.020  1.544
 Q4Y  C9   C8   single    1.518  0.020  1.518
 Q4Y  C15  C12  aromatic  1.388  0.020  1.388
 Q4Y  C15  C16  aromatic  1.384  0.020  1.384
 Q4Y  C12  C13  single    1.400  0.020  1.400
 Q4Y  C16  C17  single    1.393  0.020  1.393
 Q4Y  C14  N1   single    1.448  0.020  1.448
 Q4Y  C13  N1   single    1.398  0.020  1.398
 Q4Y  C13  C18  aromatic  1.397  0.020  1.397
 Q4Y  N1   C21  single    1.455  0.020  1.455
 Q4Y  O4   C20  deloc     1.237  0.020  1.237
 Q4Y  C17  C18  aromatic  1.388  0.020  1.388
 Q4Y  C17  C19  single    1.523  0.020  1.523
 Q4Y  O2   C19  single    1.400  0.020  1.400
 Q4Y  C20  C19  single    1.563  0.020  1.563
 Q4Y  C20  O3   deloc     1.252  0.020  1.252
 Q4Y  C21  C30  single    1.527  0.020  1.527
 Q4Y  C19  C22  single    1.543  0.020  1.543
 Q4Y  C30  C25  single    1.532  0.020  1.532
 Q4Y  O5   C23  double    1.223  0.020  1.223
 Q4Y  C22  C23  single    1.515  0.020  1.515
 Q4Y  C23  N2   single    1.357  0.020  1.357
 Q4Y  C25  C26  single    1.535  0.020  1.535
 Q4Y  N2   C24  single    1.450  0.020  1.450
 Q4Y  N2   C28  single    1.459  0.020  1.459
 Q4Y  C26  C27  single    1.496  0.020  1.496
 Q4Y  C27  C29  double    1.328  0.020  1.328
 Q4Y  C29  C28  single    1.498  0.020  1.498
 Q4Y  C9   H1   single    0.970  0.020  1.090
 Q4Y  C9   H2   single    0.970  0.020  1.090
 Q4Y  C8   H3   single    0.970  0.020  1.090
 Q4Y  C8   H4   single    0.970  0.020  1.090
 Q4Y  C7   H5   single    0.970  0.020  1.090
 Q4Y  C7   H6   single    0.970  0.020  1.090
 Q4Y  C3   H7   single    0.930  0.020  1.080
 Q4Y  C1   H8   single    0.930  0.020  1.080
 Q4Y  C6   H9   single    0.930  0.020  1.080
 Q4Y  C14  H10  single    0.970  0.020  1.090
 Q4Y  C14  H11  single    0.970  0.020  1.090
 Q4Y  C11  H12  single    0.970  0.020  1.090
 Q4Y  C11  H13  single    0.970  0.020  1.090
 Q4Y  C15  H14  single    0.930  0.020  1.080
 Q4Y  C16  H15  single    0.930  0.020  1.080
 Q4Y  C18  H16  single    0.930  0.020  1.080
 Q4Y  C21  H17  single    0.970  0.020  1.090
 Q4Y  C21  H18  single    0.970  0.020  1.090
 Q4Y  C30  H19  single    0.970  0.020  1.090
 Q4Y  C30  H20  single    0.970  0.020  1.090
 Q4Y  C25  H21  single    0.970  0.020  1.090
 Q4Y  C25  H22  single    0.970  0.020  1.090
 Q4Y  C26  H23  single    0.970  0.020  1.090
 Q4Y  C26  H24  single    0.970  0.020  1.090
 Q4Y  C27  H25  single    0.930  0.020  1.080
 Q4Y  C29  H26  single    0.930  0.020  1.080
 Q4Y  C28  H27  single    0.970  0.020  1.090
 Q4Y  C28  H28  single    0.970  0.020  1.090
 Q4Y  C24  H29  single    0.970  0.020  1.090
 Q4Y  C24  H30  single    0.970  0.020  1.090
 Q4Y  C24  H31  single    0.970  0.020  1.090
 Q4Y  C22  H32  single    0.970  0.020  1.090
 Q4Y  C22  H33  single    0.970  0.020  1.090
 Q4Y  O2   H35  single    0.850  0.020  0.980

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
 Q4Y  H2   C9   H1   106.52  3.000
 Q4Y  H2   C9   C10  108.83  3.000
 Q4Y  H1   C9   C10  109.30  3.000
 Q4Y  H2   C9   C8   110.92  3.000
 Q4Y  H1   C9   C8   108.40  3.000
 Q4Y  C10  C9   C8   112.68  3.000
 Q4Y  H4   C8   H3   106.33  3.000
 Q4Y  H4   C8   C7   109.73  3.000
 Q4Y  H3   C8   C7   110.30  3.000
 Q4Y  H4   C8   C9   110.15  3.000
 Q4Y  H3   C8   C9   110.85  3.000
 Q4Y  C7   C8   C9   109.43  3.000
 Q4Y  H6   C7   H5   106.06  3.000
 Q4Y  H6   C7   C4   108.95  3.000
 Q4Y  H5   C7   C4   109.44  3.000
 Q4Y  H6   C7   C8   108.93  3.000
 Q4Y  H5   C7   C8   111.12  3.000
 Q4Y  C4   C7   C8   112.13  3.000
 Q4Y  C5   C4   C3   119.77  3.000
 Q4Y  C5   C4   C7   122.09  3.000
 Q4Y  C3   C4   C7   118.14  3.000
 Q4Y  H7   C3   C2   119.98  3.000
 Q4Y  H7   C3   C4   119.41  3.000
 Q4Y  C2   C3   C4   120.61  3.000
 Q4Y  C1   C2   CL1  119.67  3.000
 Q4Y  C1   C2   C3   120.74  3.000
 Q4Y  CL1  C2   C3   119.59  3.000
 Q4Y  H8   C1   C6   120.45  3.000
 Q4Y  H8   C1   C2   121.10  3.000
 Q4Y  C6   C1   C2   118.45  3.000
 Q4Y  H9   C6   C5   120.50  3.000
 Q4Y  H9   C6   C1   117.11  3.000
 Q4Y  C5   C6   C1   122.39  3.000
 Q4Y  C10  C5   C6   119.80  3.000
 Q4Y  C10  C5   C4   122.13  3.000
 Q4Y  C6   C5   C4   118.02  3.000
 Q4Y  C11  C10  C14  109.76  3.000
 Q4Y  C14  C10  C5   107.30  3.000
 Q4Y  C11  C10  C5   108.94  3.000
 Q4Y  C14  C10  C9   110.30  3.000
 Q4Y  C5   C10  C9   111.79  3.000
 Q4Y  C11  C10  C9   108.72  3.000
 Q4Y  H11  C14  H10  105.65  3.000
 Q4Y  H11  C14  N1   110.84  3.000
 Q4Y  H10  C14  N1   108.08  3.000
 Q4Y  H11  C14  C10  109.09  3.000
 Q4Y  H10  C14  C10  108.33  3.000
 Q4Y  N1   C14  C10  114.45  3.000
 Q4Y  H13  C11  H12  107.56  3.000
 Q4Y  H13  C11  O1   106.30  3.000
 Q4Y  H12  C11  O1   109.30  3.000
 Q4Y  H13  C11  C10  109.28  3.000
 Q4Y  H12  C11  C10  111.40  3.000
 Q4Y  O1   C11  C10  112.75  3.000
 Q4Y  C12  O1   C11  116.84  3.000
 Q4Y  C13  C12  C15  119.96  3.000
 Q4Y  C13  C12  O1   121.98  3.000
 Q4Y  C15  C12  O1   117.98  3.000
 Q4Y  H14  C15  C16  120.10  3.000
 Q4Y  H14  C15  C12  118.89  3.000
 Q4Y  C16  C15  C12  120.95  3.000
 Q4Y  H15  C16  C17  120.56  3.000
 Q4Y  H15  C16  C15  119.19  3.000
 Q4Y  C17  C16  C15  120.24  3.000
 Q4Y  C19  C17  C18  120.34  3.000
 Q4Y  C19  C17  C16  121.40  3.000
 Q4Y  C18  C17  C16  118.26  3.000
 Q4Y  H16  C18  C13  118.72  3.000
 Q4Y  H16  C18  C17  118.76  3.000
 Q4Y  C13  C18  C17  122.48  3.000
 Q4Y  N1   C13  C18  122.70  3.000
 Q4Y  C18  C13  C12  117.89  3.000
 Q4Y  N1   C13  C12  119.37  3.000
 Q4Y  C21  N1   C13  120.50  3.000
 Q4Y  C21  N1   C14  114.43  3.000
 Q4Y  C13  N1   C14  116.62  3.000
 Q4Y  H18  C21  H17  105.80  3.000
 Q4Y  H18  C21  C30  108.78  3.000
 Q4Y  H17  C21  C30  108.57  3.000
 Q4Y  H18  C21  N1   112.32  3.000
 Q4Y  H17  C21  N1   105.61  3.000
 Q4Y  C30  C21  N1   115.23  3.000
 Q4Y  H20  C30  H19  104.95  3.000
 Q4Y  H20  C30  C25  109.81  3.000
 Q4Y  H19  C30  C25  109.15  3.000
 Q4Y  H20  C30  C21  110.07  3.000
 Q4Y  H19  C30  C21  110.51  3.000
 Q4Y  C25  C30  C21  112.10  3.000
 Q4Y  H22  C25  H21  105.72  3.000
 Q4Y  H22  C25  C26  107.56  3.000
 Q4Y  H21  C25  C26  110.16  3.000
 Q4Y  H22  C25  C30  110.45  3.000
 Q4Y  H21  C25  C30  109.43  3.000
 Q4Y  C26  C25  C30  113.24  3.000
 Q4Y  H24  C26  H23  106.53  3.000
 Q4Y  H24  C26  C27  108.59  3.000
 Q4Y  H23  C26  C27  110.44  3.000
 Q4Y  H24  C26  C25  108.83  3.000
 Q4Y  H23  C26  C25  108.83  3.000
 Q4Y  C27  C26  C25  113.38  3.000
 Q4Y  H25  C27  C29  119.38  3.000
 Q4Y  H25  C27  C26  117.17  3.000
 Q4Y  C29  C27  C26  123.39  3.000
 Q4Y  H26  C29  C28  115.80  3.000
 Q4Y  H26  C29  C27  118.64  3.000
 Q4Y  C28  C29  C27  125.54  3.000
 Q4Y  H28  C28  H27  107.06  3.000
 Q4Y  H28  C28  N2   107.04  3.000
 Q4Y  H27  C28  N2   109.90  3.000
 Q4Y  H28  C28  C29  110.35  3.000
 Q4Y  H27  C28  C29  110.65  3.000
 Q4Y  N2   C28  C29  111.69  3.000
 Q4Y  C23  N2   C24  124.65  3.000
 Q4Y  C24  N2   C28  115.53  3.000
 Q4Y  C23  N2   C28  117.97  3.000
 Q4Y  H31  C24  H30  107.02  3.000
 Q4Y  H31  C24  H29  108.47  3.000
 Q4Y  H30  C24  H29  108.08  3.000
 Q4Y  H31  C24  N2   108.65  3.000
 Q4Y  H30  C24  N2   111.88  3.000
 Q4Y  H29  C24  N2   112.55  3.000
 Q4Y  C22  C23  O5   119.69  3.000
 Q4Y  C22  C23  N2   119.07  3.000
 Q4Y  O5   C23  N2   121.23  3.000
 Q4Y  H33  C22  H32  106.67  3.000
 Q4Y  H33  C22  C19  108.97  3.000
 Q4Y  H32  C22  C19  109.58  3.000
 Q4Y  H33  C22  C23  113.06  3.000
 Q4Y  H32  C22  C23  107.12  3.000
 Q4Y  C19  C22  C23  111.29  3.000
 Q4Y  O2   C19  C20  107.59  3.000
 Q4Y  C20  C19  C22  109.01  3.000
 Q4Y  O2   C19  C22  109.08  3.000
 Q4Y  C22  C19  C17  110.83  3.000
 Q4Y  C20  C19  C17  109.39  3.000
 Q4Y  O2   C19  C17  110.87  3.000
 Q4Y  O3   C20  O4   127.68  3.000
 Q4Y  O3   C20  C19  113.83  3.000
 Q4Y  O4   C20  C19  118.49  3.000
 Q4Y  H35  O2   C19  101.89  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
 Q4Y  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 Q4Y  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 Q4Y  CONST_03  C6   C1   C2   C3      0.00   0.0  0
 Q4Y  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 Q4Y  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 Q4Y  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 Q4Y  CONST_07  C17  C16  C15  C12     0.00   0.0  0
 Q4Y  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 Q4Y  CONST_09  C13  C18  C17  C16     0.00   0.0  0
 Q4Y  CONST_10  C10  C5   C4   C7      0.00   0.0  0
 Q4Y  CONST_11  C10  C5   C4   C3    180.00   0.0  0
 Q4Y  CONST_12  C10  C5   C6   C1    180.00   0.0  0
 Q4Y  CONST_13  C22  C23  N2   C28   180.00   0.0  0
 Q4Y  CONST_14  CL1  C2   C3   C4    180.00   0.0  0
 Q4Y  CONST_15  C6   C1   C2   CL1   180.00   0.0  0
 Q4Y  CONST_16  O5   C23  N2   C28     0.00   0.0  0
 Q4Y  CONST_17  C22  C23  N2   C24     0.00   0.0  0
 Q4Y  CONST_18  H7   C3   C4   C7      0.00   0.0  0
 Q4Y  CONST_19  H9   C6   C5   C4    180.00   0.0  0
 Q4Y  CONST_20  H8   C1   C2   C3    180.00   0.0  0
 Q4Y  CONST_21  H15  C16  C15  C12   180.00   0.0  0
 Q4Y  CONST_22  H16  C18  C17  C16   180.00   0.0  0
 Q4Y  CONST_23  H14  C15  C16  C17   180.00   0.0  0
 Q4Y  CONST_24  O5   C23  N2   C24   180.00   0.0  0
 Q4Y  Var_01    C28  C29  C27  C26   176.73   0.0  0
 Q4Y  Var_02    C4   C7   C8   C9     50.72  30.0  1
 Q4Y  Var_03    C3   C4   C7   C8    158.75  30.0  1
 Q4Y  Var_04    C10  C9   C8   C7    -63.28  30.0  1
 Q4Y  Var_05    C25  C30  C21  N1    150.23  30.0  1
 Q4Y  Var_06    C26  C25  C30  C21   146.04  30.0  1
 Q4Y  Var_07    C27  C26  C25  C30    44.43  30.0  1
 Q4Y  Var_08    C29  C27  C26  C25  -118.35  30.0  1
 Q4Y  Var_09    N2   C28  C29  C27  -127.40  30.0  1
 Q4Y  Var_10    C23  N2   C28  C29    83.71  30.0  1
 Q4Y  Var_11    C19  C22  C23  N2    101.67  30.0  1
 Q4Y  Var_12    H25  C27  C29  C28    -0.47   0.0  0
 Q4Y  Var_13    H29  C24  N2   C28    84.63  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
 Q4Y  chir_01  C10  C5   C9   C14  negativ
 Q4Y  chir_02  N1   C14  C13  C21  positiv
 Q4Y  chir_03  C19  C17  C20  C22  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
 Q4Y  plan-1  O1   0.020
 Q4Y  plan-1  C12  0.020
 Q4Y  plan-1  C15  0.020
 Q4Y  plan-1  C16  0.020
 Q4Y  plan-1  C17  0.020
 Q4Y  plan-1  C18  0.020
 Q4Y  plan-1  C13  0.020
 Q4Y  plan-1  N1   0.020
 Q4Y  plan-1  C19  0.020
 Q4Y  plan-1  H14  0.020
 Q4Y  plan-1  H15  0.020
 Q4Y  plan-1  H16  0.020
 Q4Y  plan-2  C7   0.020
 Q4Y  plan-2  C4   0.020
 Q4Y  plan-2  C3   0.020
 Q4Y  plan-2  C2   0.020
 Q4Y  plan-2  CL1  0.020
 Q4Y  plan-2  C1   0.020
 Q4Y  plan-2  C6   0.020
 Q4Y  plan-2  C5   0.020
 Q4Y  plan-2  C10  0.020
 Q4Y  plan-2  H7   0.020
 Q4Y  plan-2  H8   0.020
 Q4Y  plan-2  H9   0.020
 Q4Y  plan-3  C28  0.020
 Q4Y  plan-3  N2   0.020
 Q4Y  plan-3  C24  0.020
 Q4Y  plan-3  C23  0.020
 Q4Y  plan-3  O5   0.020
 Q4Y  plan-3  C22  0.020
 Q4Y  plan-4  C19  0.020
 Q4Y  plan-4  C20  0.020
 Q4Y  plan-4  O4   0.020
 Q4Y  plan-4  O3   0.020
 Q4Y  plan-5  C26  0.020
 Q4Y  plan-5  C27  0.020
 Q4Y  plan-5  C29  0.020
 Q4Y  plan-5  C28  0.020
 Q4Y  plan-5  H25  0.020
 Q4Y  plan-5  H26  0.020

