# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 16:12:38 2021
#   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  81  46  .  2022-07-24  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_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   0.050   -3.6601  61.7881  -19.4845
 8YQ  C13  C   CH3   0  -0.775   -5.3000  59.9652  -20.1515
 8YQ  C15  C   CR6   0   0.029   -2.6015  61.2405  -20.3658
 8YQ  C17  C   CR66  0   0.348   -0.3618  60.3782  -20.6272
 8YQ  C16  C   CR16  0  -0.411   -1.3779  60.8502  -19.8195
 8YQ  C8   C   CR16  0  -0.550   -9.9224  60.4325  -17.9800
 8YQ  C10  C   CH2   0  -0.219   -7.2628  61.1925  -18.4993
 8YQ  C9   C   CR6   0   0.521   -9.3548  61.5898  -17.4555
 8YQ  N1   N   NH1   0  -0.657  -14.5060  62.8307  -16.9364
 8YQ  C12  C   CR6   0   0.040   -4.9365  61.2166  -19.4014
 8YQ  C11  C   CR6   0   0.032   -5.8966  61.8182  -18.5723
 8YQ  O3   O   O     0  -0.476    0.8117  60.0033  -20.0363
 8YQ  C1   C   CR6   0   0.093  -13.5105  55.9461  -21.0348
 8YQ  C2   C   CR16  0  -0.293  -13.8896  55.0138  -20.0747
 8YQ  C3   C   CR16  0  -0.228  -13.3694  55.0769  -18.7877
 8YQ  C4   C   CR16  0  -0.291  -12.4664  56.0694  -18.4408
 8YQ  C5   C   CR6   0   0.102  -12.0744  57.0114  -19.3882
 8YQ  C7   C   CR6   0   0.419  -11.2367  60.0887  -17.6698
 8YQ  O5   O   OH1   0  -0.596  -14.6952  59.2152  -19.2383
 8YQ  N    N   NH2   0  -0.794  -14.4534  54.5900  -22.8568
 8YQ  O    O   O2    0  -0.472  -11.8210  58.9682  -18.1250
 8YQ  O1   O   O2    0  -0.469   -8.1030  61.9970  -17.7045
 8YQ  O2   O   O     0  -0.474    0.4324  59.8318  -22.8386
 8YQ  O4   O   OH1   0  -0.681  -14.9318  64.5779  -18.4808
 8YQ  C18  C   CR66  0   0.319   -0.5487  60.2905  -22.0062
 8YQ  C19  C   CR16  0  -0.058    1.5942  59.4658  -22.2098
 8YQ  C20  C   CR16  0  -0.059    1.7706  59.5449  -20.9020
 8YQ  C21  C   CR16  0  -0.352   -1.7554  60.6776  -22.5569
 8YQ  C22  C   CR16  0  -0.291   -2.7760  61.1504  -21.7422
 8YQ  C23  C   CR16  0  -0.296   -3.3547  62.9166  -18.7223
 8YQ  C24  C   CR16  0  -0.243   -4.3054  63.4938  -17.9019
 8YQ  C25  C   CR16  0  -0.315   -5.5792  62.9486  -17.8306
 8YQ  C26  C   CR6   0  -0.196  -10.1181  62.3824  -16.6021
 8YQ  C27  C   CR16  0  -0.251  -11.4207  62.0308  -16.3014
 8YQ  C28  C   CR6   0  -0.004  -12.0236  60.9035  -16.8446
 8YQ  C29  C   CH2   0  -0.556  -13.4644  60.5870  -16.5511
 8YQ  C30  C   CH1   0  -0.002  -14.5228  61.4230  -17.2999
 8YQ  C31  C   CH1   0   0.211  -13.9642  63.6850  -17.9612
 8YQ  C32  C   CH2   0  -0.473  -13.5417  62.7396  -19.0782
 8YQ  C33  C   CH1   0  -0.429  -14.4204  61.5182  -18.8372
 8YQ  C34  C   C     0   0.567  -14.0044  60.2928  -19.5957
 8YQ  C35  C   CR16  0  -0.386  -12.5986  56.9379  -20.6743
 8YQ  H1   H   HCH3  0   0.251   -5.7833  59.2371  -19.4972
 8YQ  H2   H   HCH3  0   0.255   -5.9992  60.1709  -20.9654
 8YQ  H3   H   HCH3  0   0.265   -4.4325  59.4758  -20.5851
 8YQ  H4   H   HCR6  0   0.272   -1.2134  60.9025  -18.7498
 8YQ  H5   H   HCR6  0   0.318   -9.3360  59.7989  -18.6295
 8YQ  H6   H   HCH2  0   0.249   -7.6804  61.0840  -19.5081
 8YQ  H7   H   HCH2  0   0.250   -7.1889  60.1838  -18.0729
 8YQ  H8   H   HNH1  0   0.361  -14.1892  63.0233  -15.9990
 8YQ  H10  H   HCR6  0   0.251  -14.5866  54.2294  -20.3386
 8YQ  H11  H   HCR6  0   0.256  -13.6707  54.3431  -18.0510
 8YQ  H12  H   HCR6  0   0.253  -12.0634  56.1072  -17.4359
 8YQ  H15  H   HOH1  0   0.477  -14.3656  58.4434  -19.7264
 8YQ  H16  H   HNH2  0   0.356  -14.9385  54.6468  -23.7425
 8YQ  H17  H   HNH2  0   0.345  -13.6160  54.0485  -23.0317
 8YQ  H19  H   HCH2  0   0.217  -13.3789  56.4318  -23.1028
 8YQ  H20  H   HCH2  0   0.244  -14.9898  56.5422  -22.4373
 8YQ  H21  H   HOH1  0   0.439  -15.2873  65.0846  -17.7434
 8YQ  H22  H   HCR6  0   0.292    2.3565  59.1048  -22.8825
 8YQ  H23  H   HCR6  0   0.292    2.6882  59.2516  -20.4161
 8YQ  H24  H   HCR6  0   0.277   -1.8924  60.6153  -23.6291
 8YQ  H25  H   HCR6  0   0.262   -3.7093  61.4620  -22.1927
 8YQ  H26  H   HCR6  0   0.251   -2.3654  63.3516  -18.7918
 8YQ  H27  H   HCR6  0   0.255   -4.0610  64.3745  -17.3225
 8YQ  H28  H   HCR6  0   0.251   -6.3172  63.4112  -17.1904
 8YQ  H29  H   HCR6  0   0.267  -11.9804  62.6566  -15.6186
 8YQ  H30  H   HCH2  0   0.261  -13.6509  60.7546  -15.4859
 8YQ  H31  H   HCH2  0   0.261  -13.6687  59.5306  -16.7191
 8YQ  H32  H   HCH1  0   0.243  -15.4866  60.9787  -17.0320
 8YQ  H33  H   HCH1  0   0.204  -13.1132  64.2578  -17.5716
 8YQ  H34  H   HCH2  0   0.257  -13.6818  63.1786  -20.0653
 8YQ  H35  H   HCH2  0   0.249  -12.4864  62.4874  -18.9741
 8YQ  H36  H   HCH1  0   0.303  -15.4324  61.7486  -19.1959
 8YQ  H37  H   HCR6  0   0.255  -12.2888  57.6683  -21.4139
 8YQ  CL   CL  CL    0  -0.122   -9.4172  63.8072  -15.9114
 8YQ  C6   C   CH2   0  -0.271  -11.1248  58.1100  -19.0150
 8YQ  C    C   CH2   0  -0.332  -14.0849  55.9269  -22.4298
 8YQ  O6   O   O     0  -0.439  -13.1864  60.2885  -20.4819
 8YQ  H13  H   HCH2  0   0.247  -10.2329  57.7039  -18.5253
 8YQ  H14  H   HCH2  0   0.246  -10.8009  58.6551  -19.9066

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    1.451  0.020  1.451
 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    1.509  0.020  1.509
 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  1.395  0.020  1.395
 8YQ  C1   C2   aromatic  1.391  0.020  1.391
 8YQ  C35  C5   aromatic  1.391  0.020  1.391
 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  double    1.206  0.020  1.206
 8YQ  C32  C31  single    1.523  0.020  1.523
 8YQ  C32  C33  single    1.524  0.020  1.524
 8YQ  C2   C3   aromatic  1.390  0.020  1.390
 8YQ  C34  C33  single    1.500  0.020  1.500
 8YQ  C34  O5   single    1.329  0.020  1.329
 8YQ  O4   C31  single    1.415  0.020  1.415
 8YQ  C31  N1   single    1.440  0.020  1.440
 8YQ  C12  C14  aromatic  1.401  0.020  1.401
 8YQ  C12  C11  aromatic  1.404  0.020  1.404
 8YQ  C5   C6   single    1.499  0.020  1.499
 8YQ  C5   C4   aromatic  1.392  0.020  1.392
 8YQ  C33  C30  single    1.544  0.020  1.544
 8YQ  C14  C23  aromatic  1.396  0.020  1.396
 8YQ  C6   O    single    1.419  0.020  1.419
 8YQ  C3   C4   aromatic  1.386  0.020  1.386
 8YQ  O    C7   single    1.343  0.020  1.343
 8YQ  C11  C10  single    1.504  0.020  1.504
 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    1.454  0.020  1.454
 8YQ  C8   C7   aromatic  1.394  0.020  1.394
 8YQ  C8   C9   aromatic  1.392  0.020  1.392
 8YQ  C7   C28  aromatic  1.401  0.020  1.401
 8YQ  C30  C29  single    1.543  0.020  1.543
 8YQ  O1   C9   single    1.340  0.020  1.340
 8YQ  C9   C26  aromatic  1.393  0.020  1.393
 8YQ  C28  C29  single    1.504  0.020  1.504
 8YQ  C28  C27  aromatic  1.389  0.020  1.389
 8YQ  C25  C24  aromatic  1.387  0.020  1.387
 8YQ  C26  C27  aromatic  1.382  0.020  1.382
 8YQ  C26  CL   single    1.732  0.020  1.732
 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  O5   H15  single    0.850  0.020  0.980
 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  119.79  3.000
 8YQ  C23  C14  C15  117.85  3.000
 8YQ  C12  C14  C15  122.36  3.000
 8YQ  H3   C13  H2   107.36  3.000
 8YQ  H3   C13  H1   107.00  3.000
 8YQ  H2   C13  H1   106.78  3.000
 8YQ  H3   C13  C12  112.40  3.000
 8YQ  H2   C13  C12  111.70  3.000
 8YQ  H1   C13  C12  111.29  3.000
 8YQ  C22  C15  C16  118.64  3.000
 8YQ  C16  C15  C14  119.78  3.000
 8YQ  C22  C15  C14  121.53  3.000
 8YQ  C18  C17  O3   121.71  3.000
 8YQ  O3   C17  C16  118.21  3.000
 8YQ  C18  C17  C16  120.08  3.000
 8YQ  H4   C16  C17  118.83  3.000
 8YQ  H4   C16  C15  120.40  3.000
 8YQ  C17  C16  C15  120.77  3.000
 8YQ  H5   C8   C7   120.08  3.000
 8YQ  H5   C8   C9   119.53  3.000
 8YQ  C7   C8   C9   120.39  3.000
 8YQ  H7   C10  H6   106.97  3.000
 8YQ  H7   C10  O1   110.22  3.000
 8YQ  H6   C10  O1   110.38  3.000
 8YQ  H7   C10  C11  109.87  3.000
 8YQ  H6   C10  C11  110.02  3.000
 8YQ  O1   C10  C11  109.36  3.000
 8YQ  C26  C9   O1   116.95  3.000
 8YQ  C26  C9   C8   118.73  3.000
 8YQ  O1   C9   C8   124.32  3.000
 8YQ  H8   N1   C31  115.48  3.000
 8YQ  H8   N1   C30  114.91  3.000
 8YQ  C31  N1   C30  113.63  3.000
 8YQ  C11  C12  C13  119.07  3.000
 8YQ  C11  C12  C14  118.90  3.000
 8YQ  C13  C12  C14  122.02  3.000
 8YQ  C25  C11  C12  120.52  3.000
 8YQ  C25  C11  C10  121.35  3.000
 8YQ  C12  C11  C10  118.13  3.000
 8YQ  C20  O3   C17  114.80  3.000
 8YQ  C35  C1   C    119.80  3.000
 8YQ  C35  C1   C2   118.45  3.000
 8YQ  C    C1   C2   121.73  3.000
 8YQ  H10  C2   C3   120.00  3.000
 8YQ  H10  C2   C1   119.54  3.000
 8YQ  C3   C2   C1   120.45  3.000
 8YQ  H11  C3   C4   119.76  3.000
 8YQ  H11  C3   C2   119.69  3.000
 8YQ  C4   C3   C2   120.55  3.000
 8YQ  H12  C4   C5   120.19  3.000
 8YQ  H12  C4   C3   119.97  3.000
 8YQ  C5   C4   C3   119.84  3.000
 8YQ  C35  C5   C6   120.51  3.000
 8YQ  C6   C5   C4   120.31  3.000
 8YQ  C35  C5   C4   119.17  3.000
 8YQ  C28  C7   O    116.13  3.000
 8YQ  C28  C7   C8   121.15  3.000
 8YQ  O    C7   C8   122.72  3.000
 8YQ  H15  O5   C34  109.45  3.000
 8YQ  H17  N    H16  105.99  3.000
 8YQ  H17  N    C    109.48  3.000
 8YQ  H16  N    C    109.12  3.000
 8YQ  C7   O    C6   120.25  3.000
 8YQ  C9   O1   C10  119.25  3.000
 8YQ  C19  O2   C18  114.77  3.000
 8YQ  H21  O4   C31  107.66  3.000
 8YQ  C21  C18  O2   118.59  3.000
 8YQ  C21  C18  C17  119.58  3.000
 8YQ  O2   C18  C17  121.83  3.000
 8YQ  H22  C19  C20  122.86  3.000
 8YQ  H22  C19  O2   113.72  3.000
 8YQ  C20  C19  O2   123.43  3.000
 8YQ  H23  C20  C19  122.87  3.000
 8YQ  H23  C20  O3   113.67  3.000
 8YQ  C19  C20  O3   123.46  3.000
 8YQ  H24  C21  C22  120.50  3.000
 8YQ  H24  C21  C18  119.28  3.000
 8YQ  C22  C21  C18  120.22  3.000
 8YQ  H25  C22  C21  119.18  3.000
 8YQ  H25  C22  C15  120.11  3.000
 8YQ  C21  C22  C15  120.71  3.000
 8YQ  H26  C23  C24  119.91  3.000
 8YQ  H26  C23  C14  119.32  3.000
 8YQ  C24  C23  C14  120.76  3.000
 8YQ  H27  C24  C25  119.98  3.000
 8YQ  H27  C24  C23  120.16  3.000
 8YQ  C25  C24  C23  119.86  3.000
 8YQ  H28  C25  C24  119.28  3.000
 8YQ  H28  C25  C11  120.57  3.000
 8YQ  C24  C25  C11  120.15  3.000
 8YQ  C27  C26  CL   120.26  3.000
 8YQ  CL   C26  C9   119.40  3.000
 8YQ  C27  C26  C9   120.34  3.000
 8YQ  H29  C27  C28  119.44  3.000
 8YQ  H29  C27  C26  118.53  3.000
 8YQ  C28  C27  C26  122.03  3.000
 8YQ  C29  C28  C27  120.68  3.000
 8YQ  C27  C28  C7   117.29  3.000
 8YQ  C29  C28  C7   122.03  3.000
 8YQ  H31  C29  H30  105.47  3.000
 8YQ  H31  C29  C30  108.79  3.000
 8YQ  H30  C29  C30  105.82  3.000
 8YQ  H31  C29  C28  110.71  3.000
 8YQ  H30  C29  C28  108.72  3.000
 8YQ  C30  C29  C28  116.65  3.000
 8YQ  H32  C30  C33  109.10  3.000
 8YQ  H32  C30  C29  105.39  3.000
 8YQ  C33  C30  C29  118.12  3.000
 8YQ  H32  C30  N1   109.99  3.000
 8YQ  C29  C30  N1   113.29  3.000
 8YQ  C33  C30  N1   100.87  3.000
 8YQ  H33  C31  C32  111.67  3.000
 8YQ  H33  C31  O4   109.34  3.000
 8YQ  C32  C31  O4   108.18  3.000
 8YQ  H33  C31  N1   110.41  3.000
 8YQ  O4   C31  N1   112.23  3.000
 8YQ  C32  C31  N1   104.95  3.000
 8YQ  H35  C32  H34  107.72  3.000
 8YQ  H35  C32  C33  110.96  3.000
 8YQ  H34  C32  C33  113.09  3.000
 8YQ  H35  C32  C31  110.00  3.000
 8YQ  H34  C32  C31  112.25  3.000
 8YQ  C33  C32  C31  102.80  3.000
 8YQ  H36  C33  C34  105.18  3.000
 8YQ  H36  C33  C32  108.16  3.000
 8YQ  C34  C33  C32  114.51  3.000
 8YQ  H36  C33  C30  106.09  3.000
 8YQ  C34  C33  C30  118.14  3.000
 8YQ  C32  C33  C30  104.19  3.000
 8YQ  C33  C34  O6   124.24  3.000
 8YQ  C33  C34  O5   112.48  3.000
 8YQ  O6   C34  O5   123.18  3.000
 8YQ  H37  C35  C5   119.16  3.000
 8YQ  H37  C35  C1   119.30  3.000
 8YQ  C5   C35  C1   121.54  3.000
 8YQ  H14  C6   H13  107.93  3.000
 8YQ  H14  C6   O    110.80  3.000
 8YQ  H13  C6   O    110.07  3.000
 8YQ  H14  C6   C5   110.48  3.000
 8YQ  H13  C6   C5   110.81  3.000
 8YQ  O    C6   C5   106.77  3.000
 8YQ  H20  C    H19  105.60  3.000
 8YQ  H20  C    N    107.82  3.000
 8YQ  H19  C    N    113.99  3.000
 8YQ  H20  C    C1   108.30  3.000
 8YQ  H19  C    C1   108.42  3.000
 8YQ  N    C    C1   112.36  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  CONST_62  H15  O5   C34  C33   180.00   0.0  0
 8YQ  Var_01    C19  C20  O3   C17     0.10  30.0  1
 8YQ  Var_02    O2   C19  C20  O3     -0.12  30.0  1
 8YQ  Var_03    C20  C19  O2   C18    -0.08  30.0  1
 8YQ  Var_04    C21  C18  O2   C19  -179.81  30.0  1
 8YQ  Var_05    C30  C29  C28  C7   -103.48  30.0  2
 8YQ  Var_06    C26  C9   O1   C10   176.40  30.0  2
 8YQ  Var_07    C11  C10  O1   C9   -176.92  30.0  1
 8YQ  Var_08    O1   C10  C11  C12  -175.44  30.0  2
 8YQ  Var_09    N    C    C1   C2    -29.62  30.0  2
 8YQ  Var_10    O    C6   C5   C4    -68.61  30.0  2
 8YQ  Var_11    C28  C7   O    C6    177.18  30.0  2
 8YQ  Var_12    H1   C13  C12  C14   131.02  30.0  2
 8YQ  Var_13    H16  N    C    C1    172.81  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  H10  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-5  O5   0.020
 8YQ  plan-5  C33  0.020
 8YQ  plan-5  C34  0.020
 8YQ  plan-5  H15  0.020
 8YQ  plan-5  O6   0.020

