# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 19:44:02 2021
#   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  73  38  .  2021-08-20  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.458   9.5133   1.5841   96.8225
 Q4Y  C8   C   CH2    0  -0.455  10.9137   1.7591   97.3799
 Q4Y  C7   C   CH2    0  -0.502  11.6936   2.7270   96.5086
 Q4Y  C4   C   CR6    0   0.035  10.9171   3.9778   96.1882
 Q4Y  C3   C   CR16   0  -0.253  11.6267   5.0854   95.7228
 Q4Y  C2   C   CR6    0  -0.045  10.9679   6.2523   95.3913
 Q4Y  CL1  CL  CL     0  -0.139  11.8750   7.6141   94.8120
 Q4Y  C1   C   CR16   0  -0.216   9.5919   6.3509   95.5190
 Q4Y  C6   C   CR16   0  -0.310   8.8921   5.2523   95.9854
 Q4Y  C5   C   CR6    0   0.153   9.5255   4.0513   96.3180
 Q4Y  C10  C   CT     0  -0.162   8.7037   2.8850   96.8439
 Q4Y  C14  C   CH2    0  -0.313   8.2482   3.2287   98.2751
 Q4Y  C11  C   CH2    0  -0.200   7.4407   2.6220   96.0093
 Q4Y  O1   O   O2     0  -0.501   6.3555   3.4694   96.3497
 Q4Y  C12  C   CR6    0   0.311   5.5097   3.0446   97.3313
 Q4Y  C15  C   CR16   0  -0.355   4.1570   3.2276   97.1020
 Q4Y  C16  C   CR16   0  -0.334   3.1982   2.8274   98.0210
 Q4Y  C17  C   CR6    0   0.077   3.6001   2.2144   99.1978
 Q4Y  C18  C   CR16   0  -0.407   4.9581   2.0254   99.4274
 Q4Y  C13  C   CR6    0   0.362   5.9505   2.4471   98.5335
 Q4Y  N1   N   NT    -1  -0.510   7.2972   2.2702   98.7996
 Q4Y  C21  C   CH2    0  -0.344   7.7193   1.5013   99.9526
 Q4Y  C30  C   CH2    0  -0.440   7.6734   2.2504  101.2830
 Q4Y  C25  C   CH2    0  -0.436   7.9980   1.3410  102.4618
 Q4Y  C26  C   CH2    0  -0.485   7.5905   1.9448  103.8097
 Q4Y  C27  C   C1     0  -0.211   6.1048   2.0557  103.9366
 Q4Y  C29  C   C1     0  -0.198   5.4208   3.1945  103.9930
 Q4Y  C28  C   CH2    0  -0.409   3.9281   3.2694  104.1009
 Q4Y  N2   N   NT     0  -0.448   3.3338   4.0989  103.0582
 Q4Y  C24  C   CH3    0  -0.526   3.3094   5.5371  103.2676
 Q4Y  C23  C   C      0   0.622   2.8735   3.6237  101.8916
 Q4Y  O5   O   O      0  -0.515   2.3943   4.3798  101.0453
 Q4Y  C22  C   CH2    0  -0.633   2.9356   2.1240  101.6638
 Q4Y  C19  C   CT     0   0.075   2.5570   1.7424  100.2187
 Q4Y  C20  C   C      0   0.561   2.4747   0.2200  100.0756
 Q4Y  O4   O   O      0  -0.424   1.6011  -0.3470   99.4772
 Q4Y  O3   O   OH1    0  -0.585   3.4920  -0.3938  100.6588
 Q4Y  O2   O   OH1    0  -0.666   1.2803   2.2088   99.9096
 Q4Y  H1   H   HCH2   0   0.251   8.9610   0.8179   97.3723
 Q4Y  H2   H   HCH2   0   0.242   9.5841   1.2238   95.7893
 Q4Y  H3   H   HCH2   0   0.246  11.4289   0.7981   97.4215
 Q4Y  H4   H   HCH2   0   0.227  10.8698   2.1287   98.4086
 Q4Y  H5   H   HCH2   0   0.251  11.9579   2.2321   95.5679
 Q4Y  H6   H   HCH2   0   0.254  12.6404   2.9977   96.9809
 Q4Y  H7   H   HCR6   0   0.267  12.7034   5.0231   95.6222
 Q4Y  H8   H   HCR6   0   0.274   9.0726   7.2640   95.2619
 Q4Y  H9   H   HCR6   0   0.264   7.8185   5.3420   96.0848
 Q4Y  H10  H   HCH2   0   0.269   9.1160   3.2523   98.9363
 Q4Y  H11  H   HCH2   0   0.261   7.8370   4.2422   98.3055
 Q4Y  H12  H   HCH2   0   0.246   7.1402   1.5747   96.1231
 Q4Y  H13  H   HCH2   0   0.259   7.6430   2.7853   94.9489
 Q4Y  H14  H   HCR6   0   0.257   3.8515   3.6844   96.1684
 Q4Y  H15  H   HCR6   0   0.248   2.1534   2.9862   97.7981
 Q4Y  H16  H   HCR6   0   0.248   5.2629   1.5431  100.3425
 Q4Y  H17  H   HCH2   0   0.242   7.1135   0.5928  100.0114
 Q4Y  H18  H   HCH2   0   0.257   8.7388   1.1547   99.7642
 Q4Y  H19  H   HCH2   0   0.232   8.3745   3.0907  101.2604
 Q4Y  H20  H   HCH2   0   0.231   6.6841   2.6917  101.4258
 Q4Y  H21  H   HCH2   0   0.218   7.4859   0.3802  102.3391
 Q4Y  H22  H   HCH2   0   0.236   9.0668   1.1133  102.4728
 Q4Y  H23  H   HCH2   0   0.245   7.9747   1.3079  104.6117
 Q4Y  H24  H   HCH2   0   0.232   8.0545   2.9268  103.9375
 Q4Y  H25  H   H      0   0.239   5.5547   1.1153  103.9568
 Q4Y  H26  H   H      0   0.247   5.9542   4.1421  103.9719
 Q4Y  H27  H   HCH2   0   0.280   3.6360   3.7036  105.0595
 Q4Y  H28  H   HCH2   0   0.278   3.4951   2.2701  104.0841
 Q4Y  H29  H   HCH3   0   0.250   3.7016   5.7542  104.2573
 Q4Y  H30  H   HCH3   0   0.247   3.9240   6.0617  102.5361
 Q4Y  H31  H   HCH3   0   0.250   2.2945   5.9296  103.2091
 Q4Y  H32  H   HCH2   0   0.308   2.2381   1.6369  102.3540
 Q4Y  H33  H   HCH2   0   0.281   3.9247   1.7516  101.9264
 Q4Y  H34  H   HOH1   0   0.489   3.4398  -1.3499  100.5070
 Q4Y  H35  H   HOH1   0   0.456   1.3235   3.1679  100.0611

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    1.736  0.020  1.736
 Q4Y  C2   C1   aromatic  1.385  0.020  1.385
 Q4Y  C2   C3   aromatic  1.380  0.020  1.380
 Q4Y  C1   C6   aromatic  1.384  0.020  1.384
 Q4Y  C3   C4   aromatic  1.395  0.020  1.395
 Q4Y  C6   C5   aromatic  1.398  0.020  1.398
 Q4Y  C4   C5   aromatic  1.400  0.020  1.400
 Q4Y  C4   C7   single    1.507  0.020  1.507
 Q4Y  C11  O1   single    1.418  0.020  1.418
 Q4Y  C11  C10  single    1.537  0.020  1.537
 Q4Y  C5   C10  single    1.521  0.020  1.521
 Q4Y  C7   C8   single    1.518  0.020  1.518
 Q4Y  O1   C12  single    1.364  0.020  1.364
 Q4Y  C10  C9   single    1.532  0.020  1.532
 Q4Y  C10  C14  single    1.541  0.020  1.541
 Q4Y  C9   C8   single    1.517  0.020  1.517
 Q4Y  C15  C12  aromatic  1.384  0.020  1.384
 Q4Y  C15  C16  aromatic  1.387  0.020  1.387
 Q4Y  C12  C13  single    1.413  0.020  1.413
 Q4Y  C16  C17  single    1.386  0.020  1.386
 Q4Y  C14  N1   single    1.448  0.020  1.448
 Q4Y  C13  N1   single    1.384  0.020  1.384
 Q4Y  C13  C18  aromatic  1.401  0.020  1.401
 Q4Y  N1   C21  single    1.449  0.020  1.449
 Q4Y  O4   C20  double    1.201  0.020  1.201
 Q4Y  C17  C18  aromatic  1.390  0.020  1.390
 Q4Y  C17  C19  single    1.534  0.020  1.534
 Q4Y  O2   C19  single    1.394  0.020  1.394
 Q4Y  C20  C19  single    1.531  0.020  1.531
 Q4Y  C20  O3   single    1.324  0.020  1.324
 Q4Y  C21  C30  single    1.527  0.020  1.527
 Q4Y  C19  C22  single    1.542  0.020  1.542
 Q4Y  C30  C25  single    1.524  0.020  1.524
 Q4Y  O5   C23  double    1.232  0.020  1.232
 Q4Y  C22  C23  single    1.518  0.020  1.518
 Q4Y  C23  N2   single    1.341  0.020  1.341
 Q4Y  C25  C26  single    1.532  0.020  1.532
 Q4Y  N2   C24  single    1.454  0.020  1.454
 Q4Y  N2   C28  single    1.459  0.020  1.459
 Q4Y  C26  C27  single    1.495  0.020  1.495
 Q4Y  C27  C29  double    1.330  0.020  1.330
 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  O3   H34  single    0.850  0.020  0.980
 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   106.04  3.000
 Q4Y  H2   C9   C10  109.04  3.000
 Q4Y  H1   C9   C10  108.73  3.000
 Q4Y  H2   C9   C8   108.93  3.000
 Q4Y  H1   C9   C8   111.25  3.000
 Q4Y  C10  C9   C8   112.62  3.000
 Q4Y  H4   C8   H3   106.30  3.000
 Q4Y  H4   C8   C7   110.18  3.000
 Q4Y  H3   C8   C7   109.93  3.000
 Q4Y  H4   C8   C9   110.32  3.000
 Q4Y  H3   C8   C9   110.38  3.000
 Q4Y  C7   C8   C9   109.69  3.000
 Q4Y  H6   C7   H5   105.92  3.000
 Q4Y  H6   C7   C4   109.45  3.000
 Q4Y  H5   C7   C4   108.47  3.000
 Q4Y  H6   C7   C8   110.81  3.000
 Q4Y  H5   C7   C8   109.20  3.000
 Q4Y  C4   C7   C8   112.74  3.000
 Q4Y  C5   C4   C3   119.66  3.000
 Q4Y  C5   C4   C7   122.43  3.000
 Q4Y  C3   C4   C7   117.90  3.000
 Q4Y  H7   C3   C2   120.04  3.000
 Q4Y  H7   C3   C4   119.39  3.000
 Q4Y  C2   C3   C4   120.56  3.000
 Q4Y  C1   C2   CL1  119.60  3.000
 Q4Y  C1   C2   C3   120.80  3.000
 Q4Y  CL1  C2   C3   119.60  3.000
 Q4Y  H8   C1   C6   120.51  3.000
 Q4Y  H8   C1   C2   121.01  3.000
 Q4Y  C6   C1   C2   118.48  3.000
 Q4Y  H9   C6   C5   119.93  3.000
 Q4Y  H9   C6   C1   117.84  3.000
 Q4Y  C5   C6   C1   122.23  3.000
 Q4Y  C10  C5   C6   119.76  3.000
 Q4Y  C10  C5   C4   121.95  3.000
 Q4Y  C6   C5   C4   118.26  3.000
 Q4Y  C11  C10  C14  107.44  3.000
 Q4Y  C14  C10  C5   108.06  3.000
 Q4Y  C11  C10  C5   112.80  3.000
 Q4Y  C14  C10  C9   111.01  3.000
 Q4Y  C5   C10  C9   111.15  3.000
 Q4Y  C11  C10  C9   106.34  3.000
 Q4Y  H11  C14  H10  105.19  3.000
 Q4Y  H11  C14  N1   110.86  3.000
 Q4Y  H10  C14  N1   108.49  3.000
 Q4Y  H11  C14  C10  110.09  3.000
 Q4Y  H10  C14  C10  109.42  3.000
 Q4Y  N1   C14  C10  112.51  3.000
 Q4Y  H13  C11  H12  107.15  3.000
 Q4Y  H13  C11  O1   106.59  3.000
 Q4Y  H12  C11  O1   109.66  3.000
 Q4Y  H13  C11  C10  110.46  3.000
 Q4Y  H12  C11  C10  109.43  3.000
 Q4Y  O1   C11  C10  113.35  3.000
 Q4Y  C12  O1   C11  117.46  3.000
 Q4Y  C13  C12  C15  120.12  3.000
 Q4Y  C13  C12  O1   123.42  3.000
 Q4Y  C15  C12  O1   116.47  3.000
 Q4Y  H14  C15  C16  119.85  3.000
 Q4Y  H14  C15  C12  118.31  3.000
 Q4Y  C16  C15  C12  121.84  3.000
 Q4Y  H15  C16  C17  121.37  3.000
 Q4Y  H15  C16  C15  119.31  3.000
 Q4Y  C17  C16  C15  119.31  3.000
 Q4Y  C19  C17  C18  120.83  3.000
 Q4Y  C19  C17  C16  120.25  3.000
 Q4Y  C18  C17  C16  118.91  3.000
 Q4Y  H16  C18  C13  118.43  3.000
 Q4Y  H16  C18  C17  118.49  3.000
 Q4Y  C13  C18  C17  123.08  3.000
 Q4Y  N1   C13  C18  121.88  3.000
 Q4Y  C18  C13  C12  116.70  3.000
 Q4Y  N1   C13  C12  121.41  3.000
 Q4Y  C21  N1   C13  120.29  3.000
 Q4Y  C21  N1   C14  116.62  3.000
 Q4Y  C13  N1   C14  118.99  3.000
 Q4Y  H18  C21  H17  105.22  3.000
 Q4Y  H18  C21  C30  109.49  3.000
 Q4Y  H17  C21  C30  110.12  3.000
 Q4Y  H18  C21  N1   107.63  3.000
 Q4Y  H17  C21  N1   108.80  3.000
 Q4Y  C30  C21  N1   115.09  3.000
 Q4Y  H20  C30  H19  105.82  3.000
 Q4Y  H20  C30  C25  109.44  3.000
 Q4Y  H19  C30  C25  109.73  3.000
 Q4Y  H20  C30  C21  109.82  3.000
 Q4Y  H19  C30  C21  109.83  3.000
 Q4Y  C25  C30  C21  112.00  3.000
 Q4Y  H22  C25  H21  106.00  3.000
 Q4Y  H22  C25  C26  109.47  3.000
 Q4Y  H21  C25  C26  108.65  3.000
 Q4Y  H22  C25  C30  109.91  3.000
 Q4Y  H21  C25  C30  109.71  3.000
 Q4Y  C26  C25  C30  112.87  3.000
 Q4Y  H24  C26  H23  106.75  3.000
 Q4Y  H24  C26  C27  110.19  3.000
 Q4Y  H23  C26  C27  109.26  3.000
 Q4Y  H24  C26  C25  110.12  3.000
 Q4Y  H23  C26  C25  108.79  3.000
 Q4Y  C27  C26  C25  111.60  3.000
 Q4Y  H25  C27  C29  118.59  3.000
 Q4Y  H25  C27  C26  116.06  3.000
 Q4Y  C29  C27  C26  125.33  3.000
 Q4Y  H26  C29  C28  116.51  3.000
 Q4Y  H26  C29  C27  119.54  3.000
 Q4Y  C28  C29  C27  123.94  3.000
 Q4Y  H28  C28  H27  105.79  3.000
 Q4Y  H28  C28  N2   110.40  3.000
 Q4Y  H27  C28  N2   107.00  3.000
 Q4Y  H28  C28  C29  110.42  3.000
 Q4Y  H27  C28  C29  110.46  3.000
 Q4Y  N2   C28  C29  112.50  3.000
 Q4Y  C23  N2   C24  118.04  3.000
 Q4Y  C24  N2   C28  117.80  3.000
 Q4Y  C23  N2   C28  124.06  3.000
 Q4Y  H31  C24  H30  108.41  3.000
 Q4Y  H31  C24  H29  108.25  3.000
 Q4Y  H30  C24  H29  108.16  3.000
 Q4Y  H31  C24  N2   111.36  3.000
 Q4Y  H30  C24  N2   111.72  3.000
 Q4Y  H29  C24  N2   108.84  3.000
 Q4Y  C22  C23  O5   121.27  3.000
 Q4Y  C22  C23  N2   117.81  3.000
 Q4Y  O5   C23  N2   120.91  3.000
 Q4Y  H33  C22  H32  105.92  3.000
 Q4Y  H33  C22  C19  111.36  3.000
 Q4Y  H32  C22  C19  108.91  3.000
 Q4Y  H33  C22  C23  109.80  3.000
 Q4Y  H32  C22  C23  108.58  3.000
 Q4Y  C19  C22  C23  112.03  3.000
 Q4Y  O2   C19  C20  105.23  3.000
 Q4Y  C20  C19  C22  110.29  3.000
 Q4Y  O2   C19  C22  110.48  3.000
 Q4Y  C22  C19  C17  112.38  3.000
 Q4Y  C20  C19  C17  106.28  3.000
 Q4Y  O2   C19  C17  111.86  3.000
 Q4Y  O3   C20  O4   124.03  3.000
 Q4Y  O3   C20  C19  112.25  3.000
 Q4Y  O4   C20  C19  123.71  3.000
 Q4Y  H34  O3   C20  110.31  3.000
 Q4Y  H35  O2   C19  104.76  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     0.00   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   180.00   0.0  0
 Q4Y  CONST_17  C22  C23  N2   C24   180.00   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     0.00   0.0  0
 Q4Y  CONST_25  H34  O3   C20  C19   180.00   0.0  0
 Q4Y  Var_01    C28  C29  C27  C26   179.10   0.0  0
 Q4Y  Var_02    C4   C7   C8   C9     47.36  30.0  1
 Q4Y  Var_03    C3   C4   C7   C8    162.66  30.0  1
 Q4Y  Var_04    C10  C9   C8   C7    -63.24  30.0  1
 Q4Y  Var_05    C25  C30  C21  N1    174.38  30.0  1
 Q4Y  Var_06    C26  C25  C30  C21  -164.17  30.0  1
 Q4Y  Var_07    C27  C26  C25  C30    67.10  30.0  1
 Q4Y  Var_08    C29  C27  C26  C25  -113.20  30.0  1
 Q4Y  Var_09    N2   C28  C29  C27  -126.18  30.0  1
 Q4Y  Var_10    C23  N2   C28  C29    93.53  30.0  1
 Q4Y  Var_11    C19  C22  C23  N2   -172.16  30.0  1
 Q4Y  Var_12    H25  C27  C29  C28     0.80   0.0  0
 Q4Y  Var_13    H29  C24  N2   C28    -4.08  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-4  H34  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

