# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 23:37:45 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: (2~{R},3~{R},5~{R})-2-[[2-[[3-(aminomethyl)phenyl]methoxy]-4-[[3-(1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-chloranyl-phenyl]methyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(COc2cc(OCc3cccc(CN)c3)c(C[C@H]4N[C@H](O)C[C@H]4C(O)=O)cc2Cl)cccc1c5ccc6OC=COc6c5
#
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
 8YQ  8YQ  '(2~{R},3~{R},5~{R})-2-[[2-[[3-(aminomethyl)phenyl]methoxy]-4-[[3-(1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-chloranyl-phenyl]methyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid'  ligand  80  46  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8YQ
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
 8YQ  C14  C   CR6    0   0.056   5.4989  -1.3936  -0.2419
 8YQ  C13  C   CH3    0  -0.773   4.0868   0.6668   0.1919
 8YQ  C15  C   CR6    0   0.030   6.7149  -0.5722  -0.4482
 8YQ  C17  C   CR66   0   0.348   9.0005  -0.0595   0.1377
 8YQ  C16  C   CR16   0  -0.414   7.8445  -0.7871   0.3431
 8YQ  C8   C   CR16   0  -0.549  -0.9347  -0.3647   0.7056
 8YQ  C10  C   CH2    0  -0.223   1.7900  -1.0261   0.4223
 8YQ  C9   C   CR6    0   0.519  -0.4921  -1.6725   0.5191
 8YQ  N1   N   NH1    0  -0.644  -4.8816  -1.2497  -1.7856
 8YQ  C12  C   CR6    0   0.036   4.2491  -0.8196   0.0287
 8YQ  C11  C   CR6    0   0.031   3.1309  -1.6578   0.1584
 8YQ  O3   O   O      0  -0.476  10.0729  -0.3086   0.9468
 8YQ  C1   C   CR6    0   0.098  -4.7452   4.6685   0.0370
 8YQ  C2   C   CR16   0  -0.310  -4.4226   5.7532   0.8547
 8YQ  C3   C   CR16   0  -0.229  -3.2990   5.7173   1.6630
 8YQ  C4   C   CR16   0  -0.328  -2.4869   4.5875   1.6840
 8YQ  C5   C   CR6    0   0.106  -2.7936   3.5023   0.8763
 8YQ  C7   C   CR6    0   0.410  -2.2968  -0.0879   0.7848
 8YQ  O5   O   OC    -1  -0.594  -7.3125   1.4773   0.6778
 8YQ  N    N   NH2    0  -0.839  -6.2687   3.4526  -1.4687
 8YQ  O    O   O2     0  -0.465  -2.7815   1.1511   0.9689
 8YQ  O1   O   O2     0  -0.470   0.7962  -2.0254   0.4125
 8YQ  O2   O   O      0  -0.474  10.1758   1.6421  -1.1043
 8YQ  O4   O   OH1    0  -0.684  -6.4542  -1.7748  -3.4789
 8YQ  C18  C   CR66   0   0.318   9.0518   0.9019  -0.8710
 8YQ  C19  C   CR16   0  -0.058  11.2292   1.3649  -0.2724
 8YQ  C20  C   CR16   0  -0.059  11.1809   0.4547   0.6852
 8YQ  C21  C   CR16   0  -0.352   7.9404   1.1191  -1.6625
 8YQ  C22  C   CR16   0  -0.289   6.7793   0.3866  -1.4531
 8YQ  C23  C   CR16   0  -0.297   5.6199  -2.7801  -0.3376
 8YQ  C24  C   CR16   0  -0.244   4.5142  -3.5966  -0.1918
 8YQ  C25  C   CR16   0  -0.313   3.2682  -3.0360   0.0475
 8YQ  C26  C   CR6    0  -0.199  -1.4343  -2.6938   0.4407
 8YQ  C27  C   CR16   0  -0.262  -2.7863  -2.4064   0.5232
 8YQ  C28  C   CR6    0  -0.017  -3.2522  -1.1088   0.6839
 8YQ  C29  C   CH2    0  -0.523  -4.7268  -0.8188   0.6803
 8YQ  C30  C   CH1    0  -0.073  -5.2345  -0.3431  -0.6979
 8YQ  C31  C   CH1    0   0.197  -5.9978  -2.0798  -2.1711
 8YQ  C32  C   CH2    0  -0.477  -7.1039  -1.7325  -1.1852
 8YQ  C33  C   CH1    0  -0.389  -6.7716  -0.3013  -0.7878
 8YQ  C34  C   C      0   0.429  -7.4491   0.2490   0.4725
 8YQ  C35  C   CR16   0  -0.356  -3.9163   3.5571   0.0522
 8YQ  H1   H   HCH3   0   0.256   3.6955   1.1329  -0.7156
 8YQ  H2   H   HCH3   0   0.252   3.3955   0.9120   0.9984
 8YQ  H3   H   HCH3   0   0.263   5.0305   1.1548   0.4234
 8YQ  H4   H   HCR6   0   0.272   7.8261  -1.5219   1.1390
 8YQ  H5   H   HCR6   0   0.318  -0.2141   0.4353   0.7939
 8YQ  H6   H   HCH2   0   0.251   1.7962  -0.5101   1.3910
 8YQ  H7   H   HCH2   0   0.250   1.5789  -0.2693  -0.3433
 8YQ  H8   H   HNH1   0   0.357  -4.0235  -1.7607  -1.6377
 8YQ  H11  H   HCR6   0   0.252  -3.0606   6.5633   2.2952
 8YQ  H12  H   HCR6   0   0.250  -1.6231   4.5532   2.3372
 8YQ  H16  H   HNH2   0   0.369  -6.5665   2.7696  -0.7728
 8YQ  H17  H   HNH2   0   0.345  -7.0471   3.5738  -2.1032
 8YQ  H19  H   HCH2   0   0.208  -6.8058   5.1069  -0.2123
 8YQ  H20  H   HCH2   0   0.235  -5.8235   5.4738  -1.6064
 8YQ  H21  H   HOH1   0   0.433  -5.6845  -1.7714  -4.0571
 8YQ  H22  H   HCR6   0   0.292  12.1065   1.9608  -0.4705
 8YQ  H23  H   HCR6   0   0.292  12.0158   0.2435   1.3350
 8YQ  H24  H   HCR6   0   0.277   7.9871   1.8609  -2.4495
 8YQ  H25  H   HCR6   0   0.259   5.9240   0.5632  -2.0923
 8YQ  H26  H   HCR6   0   0.251   6.5883  -3.2156  -0.5510
 8YQ  H27  H   HCR6   0   0.255   4.6169  -4.6707  -0.2746
 8YQ  H28  H   HCR6   0   0.252   2.4081  -3.6837   0.1444
 8YQ  H29  H   HCR6   0   0.278  -3.5012  -3.2176   0.4580
 8YQ  H30  H   HCH2   0   0.244  -5.2622  -1.7253   0.9731
 8YQ  H31  H   HCH2   0   0.247  -4.9670  -0.0537   1.4199
 8YQ  H32  H   HCH1   0   0.252  -4.8233   0.6521  -0.8845
 8YQ  H33  H   HCH1   0   0.198  -5.7148  -3.1393  -2.1260
 8YQ  H34  H   HCH2   0   0.234  -8.1008  -1.8514  -1.6125
 8YQ  H35  H   HCH2   0   0.227  -7.0436  -2.3889  -0.3156
 8YQ  H36  H   HCH1   0   0.235  -7.0230   0.3645  -1.6214
 8YQ  H37  H   HCR6   0   0.269  -4.1631   2.7188  -0.5850
 8YQ  CL   CL  CL     0  -0.122  -0.9016  -4.3276   0.2293
 8YQ  C6   C   CH2    0  -0.256  -1.9260   2.2769   0.8725
 8YQ  C    C   CH2    0  -0.329  -5.9809   4.7195  -0.8289
 8YQ  O6   O   O      0  -0.597  -8.0708  -0.5471   1.2000
 8YQ  H13  H   HCH2   0   0.244  -1.3411   2.2276  -0.0537
 8YQ  H14  H   HCH2   0   0.244  -1.2189   2.3062   1.7084
 8YQ  H10  H   HCR6   0   0.245  -5.0612   6.6296   0.8606

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
 8YQ  O2   C19  single    1.371  0.020  1.371
 8YQ  O2   C18  single    1.366  0.020  1.366
 8YQ  C19  C20  double    1.322  0.020  1.322
 8YQ  N    C    single    1.448  0.020  1.448
 8YQ  C21  C18  aromatic  1.382  0.020  1.382
 8YQ  C21  C22  aromatic  1.389  0.020  1.389
 8YQ  C18  C17  aromatic  1.394  0.020  1.394
 8YQ  C    C1   single    1.510  0.020  1.510
 8YQ  C20  O3   single    1.371  0.020  1.371
 8YQ  C22  C15  aromatic  1.390  0.020  1.390
 8YQ  C17  O3   single    1.366  0.020  1.366
 8YQ  C17  C16  aromatic  1.381  0.020  1.381
 8YQ  C1   C35  aromatic  1.387  0.020  1.387
 8YQ  C1   C2   aromatic  1.396  0.020  1.396
 8YQ  C35  C5   aromatic  1.394  0.020  1.394
 8YQ  C13  C12  single    1.504  0.020  1.504
 8YQ  C15  C16  aromatic  1.396  0.020  1.396
 8YQ  C15  C14  single    1.482  0.020  1.482
 8YQ  O6   C34  deloc     1.245  0.020  1.245
 8YQ  C32  C31  single    1.522  0.020  1.522
 8YQ  C32  C33  single    1.522  0.020  1.522
 8YQ  C2   C3   aromatic  1.385  0.020  1.385
 8YQ  C34  C33  single    1.533  0.020  1.533
 8YQ  C34  O5   deloc     1.253  0.020  1.253
 8YQ  O4   C31  single    1.418  0.020  1.418
 8YQ  C31  N1   single    1.443  0.020  1.443
 8YQ  C12  C14  aromatic  1.402  0.020  1.402
 8YQ  C12  C11  aromatic  1.403  0.020  1.403
 8YQ  C5   C6   single    1.501  0.020  1.501
 8YQ  C5   C4   aromatic  1.387  0.020  1.387
 8YQ  C33  C30  single    1.540  0.020  1.540
 8YQ  C14  C23  aromatic  1.395  0.020  1.395
 8YQ  C6   O    single    1.417  0.020  1.417
 8YQ  C3   C4   aromatic  1.392  0.020  1.392
 8YQ  O    C7   single    1.343  0.020  1.343
 8YQ  C11  C10  single    1.506  0.020  1.506
 8YQ  C11  C25  aromatic  1.389  0.020  1.389
 8YQ  C10  O1   single    1.409  0.020  1.409
 8YQ  C23  C24  aromatic  1.382  0.020  1.382
 8YQ  N1   C30  single    1.459  0.020  1.459
 8YQ  C8   C7   aromatic  1.392  0.020  1.392
 8YQ  C8   C9   aromatic  1.393  0.020  1.393
 8YQ  C7   C28  aromatic  1.402  0.020  1.402
 8YQ  C30  C29  single    1.544  0.020  1.544
 8YQ  O1   C9   single    1.340  0.020  1.340
 8YQ  C9   C26  aromatic  1.392  0.020  1.392
 8YQ  C28  C29  single    1.503  0.020  1.503
 8YQ  C28  C27  aromatic  1.388  0.020  1.388
 8YQ  C25  C24  aromatic  1.387  0.020  1.387
 8YQ  C26  C27  aromatic  1.385  0.020  1.385
 8YQ  C26  CL   single    1.731  0.020  1.731
 8YQ  C13  H1   single    0.970  0.020  1.090
 8YQ  C13  H2   single    0.970  0.020  1.090
 8YQ  C13  H3   single    0.970  0.020  1.090
 8YQ  C16  H4   single    0.930  0.020  1.080
 8YQ  C8   H5   single    0.930  0.020  1.080
 8YQ  C10  H6   single    0.970  0.020  1.090
 8YQ  C10  H7   single    0.970  0.020  1.090
 8YQ  N1   H8   single    0.890  0.020  1.040
 8YQ  C2   H10  single    0.930  0.020  1.080
 8YQ  C3   H11  single    0.930  0.020  1.080
 8YQ  C4   H12  single    0.930  0.020  1.080
 8YQ  C6   H13  single    0.970  0.020  1.090
 8YQ  C6   H14  single    0.970  0.020  1.090
 8YQ  N    H16  single    0.890  0.020  1.040
 8YQ  N    H17  single    0.890  0.020  1.040
 8YQ  C    H19  single    0.970  0.020  1.090
 8YQ  C    H20  single    0.970  0.020  1.090
 8YQ  O4   H21  single    0.850  0.020  0.980
 8YQ  C19  H22  single    0.930  0.020  1.080
 8YQ  C20  H23  single    0.930  0.020  1.080
 8YQ  C21  H24  single    0.930  0.020  1.080
 8YQ  C22  H25  single    0.930  0.020  1.080
 8YQ  C23  H26  single    0.930  0.020  1.080
 8YQ  C24  H27  single    0.930  0.020  1.080
 8YQ  C25  H28  single    0.930  0.020  1.080
 8YQ  C27  H29  single    0.930  0.020  1.080
 8YQ  C29  H30  single    0.970  0.020  1.090
 8YQ  C29  H31  single    0.970  0.020  1.090
 8YQ  C30  H32  single    0.970  0.020  1.090
 8YQ  C31  H33  single    0.970  0.020  1.090
 8YQ  C32  H34  single    0.970  0.020  1.090
 8YQ  C32  H35  single    0.970  0.020  1.090
 8YQ  C33  H36  single    0.970  0.020  1.090
 8YQ  C35  H37  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
 8YQ  C23  C14  C12  119.84  3.000
 8YQ  C23  C14  C15  118.04  3.000
 8YQ  C12  C14  C15  122.11  3.000
 8YQ  H3   C13  H2   106.97  3.000
 8YQ  H3   C13  H1   107.23  3.000
 8YQ  H2   C13  H1   106.94  3.000
 8YQ  H3   C13  C12  111.90  3.000
 8YQ  H2   C13  C12  111.77  3.000
 8YQ  H1   C13  C12  111.72  3.000
 8YQ  C22  C15  C16  118.58  3.000
 8YQ  C16  C15  C14  119.99  3.000
 8YQ  C22  C15  C14  121.39  3.000
 8YQ  C18  C17  O3   121.69  3.000
 8YQ  O3   C17  C16  118.21  3.000
 8YQ  C18  C17  C16  120.10  3.000
 8YQ  H4   C16  C17  118.74  3.000
 8YQ  H4   C16  C15  120.47  3.000
 8YQ  C17  C16  C15  120.79  3.000
 8YQ  H5   C8   C7   120.05  3.000
 8YQ  H5   C8   C9   119.62  3.000
 8YQ  C7   C8   C9   120.33  3.000
 8YQ  H7   C10  H6   107.02  3.000
 8YQ  H7   C10  O1   110.40  3.000
 8YQ  H6   C10  O1   110.09  3.000
 8YQ  H7   C10  C11  109.78  3.000
 8YQ  H6   C10  C11  110.30  3.000
 8YQ  O1   C10  C11  109.23  3.000
 8YQ  C26  C9   O1   116.94  3.000
 8YQ  C26  C9   C8   118.77  3.000
 8YQ  O1   C9   C8   124.28  3.000
 8YQ  H8   N1   C31  113.91  3.000
 8YQ  H8   N1   C30  114.25  3.000
 8YQ  C31  N1   C30  111.68  3.000
 8YQ  C11  C12  C13  119.62  3.000
 8YQ  C11  C12  C14  118.93  3.000
 8YQ  C13  C12  C14  121.45  3.000
 8YQ  C25  C11  C12  120.42  3.000
 8YQ  C25  C11  C10  121.21  3.000
 8YQ  C12  C11  C10  118.37  3.000
 8YQ  C20  O3   C17  114.83  3.000
 8YQ  C35  C1   C    121.51  3.000
 8YQ  C35  C1   C2   118.57  3.000
 8YQ  C    C1   C2   119.92  3.000
 8YQ  H10  C2   C3   119.71  3.000
 8YQ  H10  C2   C1   119.67  3.000
 8YQ  C3   C2   C1   120.62  3.000
 8YQ  H11  C3   C4   119.81  3.000
 8YQ  H11  C3   C2   119.96  3.000
 8YQ  C4   C3   C2   120.22  3.000
 8YQ  H12  C4   C5   120.16  3.000
 8YQ  H12  C4   C3   120.01  3.000
 8YQ  C5   C4   C3   119.83  3.000
 8YQ  C35  C5   C6   119.74  3.000
 8YQ  C6   C5   C4   120.81  3.000
 8YQ  C35  C5   C4   119.45  3.000
 8YQ  C28  C7   O    115.83  3.000
 8YQ  C28  C7   C8   121.20  3.000
 8YQ  O    C7   C8   122.97  3.000
 8YQ  H17  N    H16  106.48  3.000
 8YQ  H17  N    C    108.98  3.000
 8YQ  H16  N    C    110.03  3.000
 8YQ  C7   O    C6   120.37  3.000
 8YQ  C9   O1   C10  119.38  3.000
 8YQ  C19  O2   C18  114.79  3.000
 8YQ  H21  O4   C31  107.30  3.000
 8YQ  C21  C18  O2   118.62  3.000
 8YQ  C21  C18  C17  119.55  3.000
 8YQ  O2   C18  C17  121.83  3.000
 8YQ  H22  C19  C20  122.88  3.000
 8YQ  H22  C19  O2   113.70  3.000
 8YQ  C20  C19  O2   123.42  3.000
 8YQ  H23  C20  C19  122.87  3.000
 8YQ  H23  C20  O3   113.68  3.000
 8YQ  C19  C20  O3   123.45  3.000
 8YQ  H24  C21  C22  120.48  3.000
 8YQ  H24  C21  C18  119.30  3.000
 8YQ  C22  C21  C18  120.22  3.000
 8YQ  H25  C22  C21  119.06  3.000
 8YQ  H25  C22  C15  120.19  3.000
 8YQ  C21  C22  C15  120.75  3.000
 8YQ  H26  C23  C24  119.90  3.000
 8YQ  H26  C23  C14  119.39  3.000
 8YQ  C24  C23  C14  120.70  3.000
 8YQ  H27  C24  C25  119.97  3.000
 8YQ  H27  C24  C23  120.16  3.000
 8YQ  C25  C24  C23  119.87  3.000
 8YQ  H28  C25  C24  119.21  3.000
 8YQ  H28  C25  C11  120.57  3.000
 8YQ  C24  C25  C11  120.22  3.000
 8YQ  C27  C26  CL   120.23  3.000
 8YQ  CL   C26  C9   119.41  3.000
 8YQ  C27  C26  C9   120.35  3.000
 8YQ  H29  C27  C28  119.05  3.000
 8YQ  H29  C27  C26  119.03  3.000
 8YQ  C28  C27  C26  121.91  3.000
 8YQ  C29  C28  C27  120.63  3.000
 8YQ  C27  C28  C7   117.41  3.000
 8YQ  C29  C28  C7   121.90  3.000
 8YQ  H31  C29  H30  106.99  3.000
 8YQ  H31  C29  C30  108.47  3.000
 8YQ  H30  C29  C30  109.49  3.000
 8YQ  H31  C29  C28  110.47  3.000
 8YQ  H30  C29  C28  108.67  3.000
 8YQ  C30  C29  C28  112.60  3.000
 8YQ  H32  C30  C33  109.92  3.000
 8YQ  H32  C30  C29  108.01  3.000
 8YQ  C33  C30  C29  112.87  3.000
 8YQ  H32  C30  N1   110.34  3.000
 8YQ  C29  C30  N1   113.24  3.000
 8YQ  C33  C30  N1   102.40  3.000
 8YQ  H33  C31  C32  112.40  3.000
 8YQ  H33  C31  O4   109.18  3.000
 8YQ  C32  C31  O4   108.33  3.000
 8YQ  H33  C31  N1   110.16  3.000
 8YQ  O4   C31  N1   111.80  3.000
 8YQ  C32  C31  N1   104.94  3.000
 8YQ  H35  C32  H34  107.28  3.000
 8YQ  H35  C32  C33  110.21  3.000
 8YQ  H34  C32  C33  113.84  3.000
 8YQ  H35  C32  C31  109.81  3.000
 8YQ  H34  C32  C31  112.67  3.000
 8YQ  C33  C32  C31  103.00  3.000
 8YQ  H36  C33  C34  107.81  3.000
 8YQ  H36  C33  C32  108.81  3.000
 8YQ  C34  C33  C32  117.11  3.000
 8YQ  H36  C33  C30  106.85  3.000
 8YQ  C34  C33  C30  113.75  3.000
 8YQ  C32  C33  C30  101.98  3.000
 8YQ  C33  C34  O6   118.14  3.000
 8YQ  C33  C34  O5   116.01  3.000
 8YQ  O6   C34  O5   125.85  3.000
 8YQ  H37  C35  C5   120.11  3.000
 8YQ  H37  C35  C1   118.58  3.000
 8YQ  C5   C35  C1   121.30  3.000
 8YQ  H14  C6   H13  107.55  3.000
 8YQ  H14  C6   O    111.04  3.000
 8YQ  H13  C6   O    110.11  3.000
 8YQ  H14  C6   C5   110.44  3.000
 8YQ  H13  C6   C5   110.31  3.000
 8YQ  O    C6   C5   107.41  3.000
 8YQ  H20  C    H19  105.26  3.000
 8YQ  H20  C    N    108.52  3.000
 8YQ  H19  C    N    113.99  3.000
 8YQ  H20  C    C1   108.24  3.000
 8YQ  H19  C    C1   107.70  3.000
 8YQ  N    C    C1   112.74  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
 8YQ  CONST_01  C21  C22  C15  C14   180.00   0.0  0
 8YQ  CONST_02  C17  C16  C15  C14   180.00   0.0  0
 8YQ  CONST_03  C25  C11  C12  C14     0.00   0.0  0
 8YQ  CONST_04  C25  C24  C23  C14     0.00   0.0  0
 8YQ  CONST_05  C18  C21  C22  C15     0.00   0.0  0
 8YQ  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 8YQ  CONST_07  C11  C12  C14  C15   180.00   0.0  0
 8YQ  CONST_08  C24  C23  C14  C15   180.00   0.0  0
 8YQ  CONST_09  C22  C21  C18  C17     0.00   0.0  0
 8YQ  CONST_10  C22  C15  C16  C17     0.00   0.0  0
 8YQ  CONST_11  C21  C18  C17  C16     0.00   0.0  0
 8YQ  CONST_12  C21  C22  C15  C16     0.00   0.0  0
 8YQ  CONST_15  C27  C28  C7   C8      0.00   0.0  0
 8YQ  CONST_16  C27  C26  C9   C8      0.00   0.0  0
 8YQ  CONST_17  C28  C7   C8   C9      0.00   0.0  0
 8YQ  CONST_18  C28  C27  C26  C9      0.00   0.0  0
 8YQ  CONST_20  C24  C23  C14  C12     0.00   0.0  0
 8YQ  CONST_21  C24  C25  C11  C12     0.00   0.0  0
 8YQ  CONST_22  C23  C14  C12  C11     0.00   0.0  0
 8YQ  CONST_23  C23  C24  C25  C11     0.00   0.0  0
 8YQ  CONST_24  C4   C5   C35  C1      0.00   0.0  0
 8YQ  CONST_25  C4   C3   C2   C1      0.00   0.0  0
 8YQ  CONST_26  C5   C35  C1   C2      0.00   0.0  0
 8YQ  CONST_27  C5   C4   C3   C2      0.00   0.0  0
 8YQ  CONST_28  C35  C1   C2   C3      0.00   0.0  0
 8YQ  CONST_29  C35  C5   C4   C3      0.00   0.0  0
 8YQ  CONST_30  C26  C9   C8   C7      0.00   0.0  0
 8YQ  CONST_31  C26  C27  C28  C7      0.00   0.0  0
 8YQ  CONST_33  C10  C11  C12  C14   180.00   0.0  0
 8YQ  CONST_34  C15  C14  C12  C13     0.00   0.0  0
 8YQ  CONST_35  C23  C14  C12  C13   180.00   0.0  0
 8YQ  CONST_36  C25  C11  C12  C13   180.00   0.0  0
 8YQ  CONST_37  C29  C28  C7   C8    180.00   0.0  0
 8YQ  CONST_38  CL   C26  C9   C8    180.00   0.0  0
 8YQ  CONST_39  C24  C25  C11  C10   180.00   0.0  0
 8YQ  CONST_40  O    C7   C8   C9    180.00   0.0  0
 8YQ  CONST_41  C6   C5   C35  C1    180.00   0.0  0
 8YQ  CONST_42  C    C1   C2   C3    180.00   0.0  0
 8YQ  CONST_43  C6   C5   C4   C3    180.00   0.0  0
 8YQ  CONST_44  C    C1   C35  C5    180.00   0.0  0
 8YQ  CONST_45  O1   C9   C8   C7    180.00   0.0  0
 8YQ  CONST_46  C27  C28  C7   O     180.00   0.0  0
 8YQ  CONST_47  C28  C27  C26  CL    180.00   0.0  0
 8YQ  CONST_48  C27  C26  C9   O1    180.00   0.0  0
 8YQ  CONST_49  C29  C28  C27  C26   180.00   0.0  0
 8YQ  CONST_50  H25  C22  C15  C14     0.00   0.0  0
 8YQ  CONST_51  H4   C16  C15  C14     0.00   0.0  0
 8YQ  CONST_52  H27  C24  C23  C14   180.00   0.0  0
 8YQ  CONST_53  H24  C21  C22  C15   180.00   0.0  0
 8YQ  CONST_54  H26  C23  C14  C15     0.00   0.0  0
 8YQ  CONST_55  H29  C27  C26  C9    180.00   0.0  0
 8YQ  CONST_56  H28  C25  C11  C12   180.00   0.0  0
 8YQ  CONST_57  H11  C3   C2   C1    180.00   0.0  0
 8YQ  CONST_58  H37  C35  C1   C2    180.00   0.0  0
 8YQ  CONST_59  H12  C4   C3   C2    180.00   0.0  0
 8YQ  CONST_60  H10  C2   C3   C4    180.00   0.0  0
 8YQ  CONST_61  H5   C8   C9   C26   180.00   0.0  0
 8YQ  Var_01    C19  C20  O3   C17    -0.10  30.0  1
 8YQ  Var_02    O2   C19  C20  O3      0.04  30.0  1
 8YQ  Var_03    C20  C19  O2   C18     0.09  30.0  1
 8YQ  Var_04    C21  C18  O2   C19   179.86  30.0  1
 8YQ  Var_05    C30  C29  C28  C7     79.78  30.0  2
 8YQ  Var_06    C26  C9   O1   C10   177.07  30.0  2
 8YQ  Var_07    C11  C10  O1   C9   -174.62  30.0  1
 8YQ  Var_08    O1   C10  C11  C12   175.40  30.0  2
 8YQ  Var_09    N    C    C1   C2   -171.98  30.0  2
 8YQ  Var_10    O    C6   C5   C4    133.30  30.0  2
 8YQ  Var_11    C28  C7   O    C6   -169.96  30.0  2
 8YQ  Var_12    H1   C13  C12  C14   100.22  30.0  2
 8YQ  Var_13    H16  N    C    C1     69.21  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
 8YQ  chir_01  C30  C33  N1   C29  positiv
 8YQ  chir_02  C31  O4   N1   C32  negativ
 8YQ  chir_03  C33  C30  C34  C32  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
 8YQ  plan-1  C8   0.020
 8YQ  plan-1  C9   0.020
 8YQ  plan-1  C7   0.020
 8YQ  plan-1  O    0.020
 8YQ  plan-1  O1   0.020
 8YQ  plan-1  C26  0.020
 8YQ  plan-1  C27  0.020
 8YQ  plan-1  C28  0.020
 8YQ  plan-1  C29  0.020
 8YQ  plan-1  H5   0.020
 8YQ  plan-1  H29  0.020
 8YQ  plan-1  CL   0.020
 8YQ  plan-2  C14  0.020
 8YQ  plan-2  C15  0.020
 8YQ  plan-2  C17  0.020
 8YQ  plan-2  C16  0.020
 8YQ  plan-2  O3   0.020
 8YQ  plan-2  O2   0.020
 8YQ  plan-2  C18  0.020
 8YQ  plan-2  C21  0.020
 8YQ  plan-2  C22  0.020
 8YQ  plan-2  H4   0.020
 8YQ  plan-2  H24  0.020
 8YQ  plan-2  H25  0.020
 8YQ  plan-3  C14  0.020
 8YQ  plan-3  C13  0.020
 8YQ  plan-3  C15  0.020
 8YQ  plan-3  C10  0.020
 8YQ  plan-3  C12  0.020
 8YQ  plan-3  C11  0.020
 8YQ  plan-3  C23  0.020
 8YQ  plan-3  C24  0.020
 8YQ  plan-3  C25  0.020
 8YQ  plan-3  H26  0.020
 8YQ  plan-3  H27  0.020
 8YQ  plan-3  H28  0.020
 8YQ  plan-4  C1   0.020
 8YQ  plan-4  C2   0.020
 8YQ  plan-4  C3   0.020
 8YQ  plan-4  C4   0.020
 8YQ  plan-4  C5   0.020
 8YQ  plan-4  C35  0.020
 8YQ  plan-4  H11  0.020
 8YQ  plan-4  H12  0.020
 8YQ  plan-4  H37  0.020
 8YQ  plan-4  C6   0.020
 8YQ  plan-4  C    0.020
 8YQ  plan-4  H10  0.020
 8YQ  plan-5  O5   0.020
 8YQ  plan-5  C33  0.020
 8YQ  plan-5  C34  0.020
 8YQ  plan-5  O6   0.020

