# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 17:21:03 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: (2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(CN[C@H](CO)C(O)=O)c(OCc2cccc(c2)C#N)cc1OCc3cccc(c3C)c4ccc5OCCOc5c4
#
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
 8YZ  8YZ  '(2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid'  ligand  77  44  .  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_8YZ
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
 8YZ  N1   N  NS     0  -0.254    3.6435   7.5799  -0.7726
 8YZ  C15  C  CSP    0   0.054    3.9142   6.4890  -0.5180
 8YZ  C14  C  C      0   0.021    4.2512   5.1380  -0.2037
 8YZ  C13  C  C1     0  -0.252    5.5151   4.8415   0.3036
 8YZ  C12  C  C1     0  -0.245    5.8257   3.5235   0.5948
 8YZ  C11  C  C1     0  -0.299    4.8923   2.5180   0.3904
 8YZ  C16  C  C1     0  -0.301    3.3116   4.1288  -0.4194
 8YZ  C10  C  C      0   0.103    3.6283   2.8141  -0.1166
 8YZ  C9   C  CH2    0  -0.235    2.6048   1.7290  -0.2972
 8YZ  O3   O  O2     0  -0.479    3.2631   0.5903  -0.8119
 8YZ  C8   C  CR6    0   0.367    2.7068  -0.6322  -0.6403
 8YZ  C4   C  CR6    0  -0.044    3.5625  -1.7304  -0.6276
 8YZ  C3   C  CH2    0  -0.322    5.0618  -1.6083  -0.7184
 8YZ  N    N  NH1    0  -0.586    5.6867  -2.1560   0.4764
 8YZ  C1   C  CH1    0  -0.235    7.1352  -2.0548   0.4576
 8YZ  C2   C  C      0   0.411    7.7134  -0.6505   0.7824
 8YZ  O2   O  O      0  -0.579    6.9353   0.2030   1.2518
 8YZ  O1   O  OC    -1  -0.621    8.9330  -0.5053   0.5642
 8YZ  C    C  CH2    0  -0.150    7.7488  -3.0803   1.3973
 8YZ  O    O  OH1    0  -0.678    7.4152  -2.7394   2.7273
 8YZ  C17  C  CR16   0  -0.518    1.3269  -0.7974  -0.5031
 8YZ  C18  C  CR6    0   0.395    0.7937  -2.0706  -0.3492
 8YZ  C6   C  CR6    0  -0.015    1.6225  -3.1997  -0.3354
 8YZ  C7   C  CH3    0  -0.715    1.0477  -4.5746  -0.1623
 8YZ  C5   C  CR16   0  -0.313    2.9839  -2.9895  -0.4744
 8YZ  O4   O  O2     0  -0.478   -0.5267  -2.3134  -0.2124
 8YZ  C19  C  CH2    0  -0.217   -1.4315  -1.2380  -0.2256
 8YZ  C20  C  C      0   0.034   -2.8390  -1.7568  -0.1014
 8YZ  C34  C  C1     0  -0.323   -3.0959  -3.1034   0.1210
 8YZ  C33  C  C1     0  -0.244   -4.4026  -3.5547   0.2370
 8YZ  C32  C  C1     0  -0.301   -5.4513  -2.6630   0.1139
 8YZ  C23  C  C      0   0.056   -5.2147  -1.3073  -0.1203
 8YZ  C21  C  C      0   0.033   -3.8963  -0.8391  -0.2104
 8YZ  C22  C  CH3    0  -0.776   -3.5821   0.6202  -0.3970
 8YZ  C24  C  CR6    0   0.027   -6.3893  -0.4162  -0.2724
 8YZ  C31  C  CR16   0  -0.299   -6.5774   0.3538  -1.4202
 8YZ  C30  C  CR16   0  -0.350   -7.7101   1.1359  -1.5690
 8YZ  C27  C  CR6    0   0.304   -8.6777   1.1744  -0.5735
 8YZ  O5   O  O2     0  -0.479   -9.7770   1.9424  -0.7606
 8YZ  C28  C  CH2    0  -0.227  -10.8501   1.6451   0.1203
 8YZ  C29  C  CH2    0  -0.226  -10.3370   1.4886   1.5312
 8YZ  O6   O  O2     0  -0.481   -9.3973   0.4263   1.5963
 8YZ  C26  C  CR6    0   0.333   -8.4945   0.4165   0.5871
 8YZ  C25  C  CR16   0  -0.411   -7.3597  -0.3715   0.7240
 8YZ  H1   H  H      0   0.280    6.2379   5.6302   0.4617
 8YZ  H2   H  H      0   0.266    6.8016   3.2659   0.9836
 8YZ  H3   H  H      0   0.307    5.1723   1.4995   0.6273
 8YZ  H4   H  H      0   0.277    2.3393   4.3798  -0.8243
 8YZ  H5   H  HCH2   0   0.250    2.1414   1.4975   0.6691
 8YZ  H6   H  HCH2   0   0.244    1.8074   2.0683  -0.9675
 8YZ  H7   H  HCH2   0   0.224    5.4145  -2.1925  -1.5756
 8YZ  H8   H  HCH2   0   0.221    5.3493  -0.5710  -0.9168
 8YZ  H9   H  HNH1   0   0.328    5.3481  -1.6284   1.2726
 8YZ  H11  H  HCH1   0   0.224    7.4750  -2.3327  -0.5474
 8YZ  H13  H  HCH2   0   0.190    7.3658  -4.0744   1.1332
 8YZ  H14  H  HCH2   0   0.187    8.8344  -3.0981   1.2469
 8YZ  H15  H  HOH1   0   0.451    7.7707  -3.4176   3.3077
 8YZ  H16  H  HCR6   0   0.301    0.6790   0.0675  -0.5296
 8YZ  H17  H  HCH3   0   0.239    0.3119  -4.8118  -0.9327
 8YZ  H18  H  HCH3   0   0.242    1.8338  -5.3267  -0.2122
 8YZ  H19  H  HCH3   0   0.239    0.5451  -4.6852   0.8006
 8YZ  H20  H  HCR6   0   0.240    3.6436  -3.8498  -0.4506
 8YZ  H21  H  HCH2   0   0.244   -1.2136  -0.5438   0.5974
 8YZ  H22  H  HCH2   0   0.243   -1.3348  -0.6635  -1.1559
 8YZ  H23  H  H      0   0.258   -2.2829  -3.8105   0.2054
 8YZ  H24  H  H      0   0.253   -4.5993  -4.6046   0.4109
 8YZ  H25  H  H      0   0.249   -6.4724  -3.0176   0.1809
 8YZ  H26  H  HCH3   0   0.254   -3.2365   0.8339  -1.4115
 8YZ  H27  H  HCH3   0   0.264   -4.4458   1.2520  -0.2095
 8YZ  H28  H  HCH3   0   0.251   -2.7926   0.9482   0.2807
 8YZ  H29  H  HCR6   0   0.254   -5.8474   0.3267  -2.2186
 8YZ  H30  H  HCR6   0   0.267   -7.8588   1.7195  -2.4693
 8YZ  H31  H  HCH2   0   0.262  -11.5553   2.4726   0.0609
 8YZ  H32  H  HCH2   0   0.243  -11.3603   0.7318  -0.2041
 8YZ  H33  H  HCH2   0   0.244   -9.8753   2.4206   1.8740
 8YZ  H34  H  HCH2   0   0.261  -11.1532   1.2391   2.2077
 8YZ  H35  H  HCR6   0   0.262   -7.2382  -0.9493   1.6332

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
 8YZ  C33  C32  aromatic  1.382  0.020  1.382
 8YZ  C33  C34  aromatic  1.387  0.020  1.387
 8YZ  O6   C29  single    1.420  0.020  1.420
 8YZ  O6   C26  single    1.354  0.020  1.354
 8YZ  C29  C28  single    1.509  0.020  1.509
 8YZ  C32  C23  aromatic  1.396  0.020  1.396
 8YZ  C34  C20  aromatic  1.389  0.020  1.389
 8YZ  C25  C26  aromatic  1.388  0.020  1.388
 8YZ  C25  C24  aromatic  1.392  0.020  1.392
 8YZ  C26  C27  aromatic  1.398  0.020  1.398
 8YZ  C28  O5   single    1.420  0.020  1.420
 8YZ  C23  C24  single    1.482  0.020  1.482
 8YZ  C23  C21  aromatic  1.402  0.020  1.402
 8YZ  C20  C21  aromatic  1.404  0.020  1.404
 8YZ  C20  C19  single    1.505  0.020  1.505
 8YZ  C24  C31  aromatic  1.395  0.020  1.395
 8YZ  O4   C19  single    1.406  0.020  1.406
 8YZ  O4   C18  single    1.349  0.020  1.349
 8YZ  C21  C22  single    1.504  0.020  1.504
 8YZ  C7   C6   single    1.500  0.020  1.500
 8YZ  C27  O5   single    1.354  0.020  1.354
 8YZ  C27  C30  aromatic  1.389  0.020  1.389
 8YZ  C18  C6   aromatic  1.401  0.020  1.401
 8YZ  C18  C17  aromatic  1.389  0.020  1.389
 8YZ  C6   C5   aromatic  1.385  0.020  1.385
 8YZ  C31  C30  aromatic  1.385  0.020  1.385
 8YZ  C17  C8   aromatic  1.397  0.020  1.397
 8YZ  C5   C4   aromatic  1.394  0.020  1.394
 8YZ  C8   C4   aromatic  1.392  0.020  1.392
 8YZ  C8   O3   single    1.354  0.020  1.354
 8YZ  C4   C3   single    1.507  0.020  1.507
 8YZ  C9   O3   single    1.412  0.020  1.412
 8YZ  C9   C10  single    1.503  0.020  1.503
 8YZ  C16  C10  aromatic  1.386  0.020  1.386
 8YZ  C16  C14  aromatic  1.396  0.020  1.396
 8YZ  C10  C11  aromatic  1.394  0.020  1.394
 8YZ  N1   C15  triple    1.152  0.020  1.152
 8YZ  C3   N    single    1.455  0.020  1.455
 8YZ  C15  C14  single    1.427  0.020  1.427
 8YZ  C14  C13  aromatic  1.394  0.020  1.394
 8YZ  C11  C12  aromatic  1.387  0.020  1.387
 8YZ  C13  C12  aromatic  1.385  0.020  1.385
 8YZ  N    C1   single    1.452  0.020  1.452
 8YZ  O2   C2   deloc     1.247  0.020  1.247
 8YZ  C2   C1   single    1.553  0.020  1.553
 8YZ  C2   O1   deloc     1.247  0.020  1.247
 8YZ  C1   C    single    1.520  0.020  1.520
 8YZ  C    O    single    1.413  0.020  1.413
 8YZ  C13  H1   single    0.930  0.020  1.080
 8YZ  C12  H2   single    0.930  0.020  1.080
 8YZ  C11  H3   single    0.930  0.020  1.080
 8YZ  C16  H4   single    0.930  0.020  1.080
 8YZ  C9   H5   single    0.970  0.020  1.090
 8YZ  C9   H6   single    0.970  0.020  1.090
 8YZ  C3   H7   single    0.970  0.020  1.090
 8YZ  C3   H8   single    0.970  0.020  1.090
 8YZ  N    H9   single    0.890  0.020  1.040
 8YZ  C1   H11  single    0.970  0.020  1.090
 8YZ  C    H13  single    0.970  0.020  1.090
 8YZ  C    H14  single    0.970  0.020  1.090
 8YZ  O    H15  single    0.850  0.020  0.980
 8YZ  C17  H16  single    0.930  0.020  1.080
 8YZ  C7   H17  single    0.970  0.020  1.090
 8YZ  C7   H18  single    0.970  0.020  1.090
 8YZ  C7   H19  single    0.970  0.020  1.090
 8YZ  C5   H20  single    0.930  0.020  1.080
 8YZ  C19  H21  single    0.970  0.020  1.090
 8YZ  C19  H22  single    0.970  0.020  1.090
 8YZ  C34  H23  single    0.930  0.020  1.080
 8YZ  C33  H24  single    0.930  0.020  1.080
 8YZ  C32  H25  single    0.930  0.020  1.080
 8YZ  C22  H26  single    0.970  0.020  1.090
 8YZ  C22  H27  single    0.970  0.020  1.090
 8YZ  C22  H28  single    0.970  0.020  1.090
 8YZ  C31  H29  single    0.930  0.020  1.080
 8YZ  C30  H30  single    0.930  0.020  1.080
 8YZ  C28  H31  single    0.970  0.020  1.090
 8YZ  C28  H32  single    0.970  0.020  1.090
 8YZ  C29  H33  single    0.970  0.020  1.090
 8YZ  C29  H34  single    0.970  0.020  1.090
 8YZ  C25  H35  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
 8YZ  C14  C15  N1   180.00  3.000
 8YZ  C16  C14  C13  120.86  3.000
 8YZ  C13  C14  C15  119.70  3.000
 8YZ  C16  C14  C15  119.44  3.000
 8YZ  H1   C13  C12  120.89  3.000
 8YZ  H1   C13  C14  120.28  3.000
 8YZ  C12  C13  C14  118.84  3.000
 8YZ  H2   C12  C11  119.17  3.000
 8YZ  H2   C12  C13  120.31  3.000
 8YZ  C11  C12  C13  120.52  3.000
 8YZ  H3   C11  C10  120.94  3.000
 8YZ  H3   C11  C12  118.41  3.000
 8YZ  C10  C11  C12  120.65  3.000
 8YZ  H4   C16  C10  120.46  3.000
 8YZ  H4   C16  C14  119.65  3.000
 8YZ  C10  C16  C14  119.89  3.000
 8YZ  C9   C10  C16  120.21  3.000
 8YZ  C16  C10  C11  119.23  3.000
 8YZ  C9   C10  C11  120.54  3.000
 8YZ  H6   C9   H5   107.28  3.000
 8YZ  H6   C9   O3   111.47  3.000
 8YZ  H5   C9   O3   110.36  3.000
 8YZ  H6   C9   C10  110.23  3.000
 8YZ  H5   C9   C10  109.54  3.000
 8YZ  O3   C9   C10  107.97  3.000
 8YZ  C8   O3   C9   119.36  3.000
 8YZ  C17  C8   C4   120.87  3.000
 8YZ  C4   C8   O3   117.44  3.000
 8YZ  C17  C8   O3   121.68  3.000
 8YZ  C5   C4   C3   119.52  3.000
 8YZ  C3   C4   C8   123.16  3.000
 8YZ  C5   C4   C8   117.28  3.000
 8YZ  H8   C3   H7   106.20  3.000
 8YZ  H8   C3   N    113.12  3.000
 8YZ  H7   C3   N    107.66  3.000
 8YZ  H8   C3   C4   110.43  3.000
 8YZ  H7   C3   C4   108.91  3.000
 8YZ  N    C3   C4   110.32  3.000
 8YZ  H9   N    C1   107.89  3.000
 8YZ  H9   N    C3   107.80  3.000
 8YZ  C1   N    C3   113.04  3.000
 8YZ  H11  C1   C    105.69  3.000
 8YZ  H11  C1   C2   107.78  3.000
 8YZ  C    C1   C2   109.29  3.000
 8YZ  H11  C1   N    107.66  3.000
 8YZ  C    C1   N    110.34  3.000
 8YZ  C2   C1   N    115.57  3.000
 8YZ  O1   C2   O2   126.61  3.000
 8YZ  O1   C2   C1   115.64  3.000
 8YZ  O2   C2   C1   117.74  3.000
 8YZ  H14  C    H13  107.33  3.000
 8YZ  H14  C    O    111.53  3.000
 8YZ  H13  C    O    111.27  3.000
 8YZ  H14  C    C1   109.02  3.000
 8YZ  H13  C    C1   108.75  3.000
 8YZ  O    C    C1   108.89  3.000
 8YZ  H15  O    C    108.11  3.000
 8YZ  H16  C17  C18  120.40  3.000
 8YZ  H16  C17  C8   119.68  3.000
 8YZ  C18  C17  C8   119.92  3.000
 8YZ  O4   C18  C6   115.65  3.000
 8YZ  C6   C18  C17  120.85  3.000
 8YZ  O4   C18  C17  123.50  3.000
 8YZ  C5   C6   C7   121.84  3.000
 8YZ  C5   C6   C18  117.28  3.000
 8YZ  C7   C6   C18  120.88  3.000
 8YZ  H19  C7   H18  107.62  3.000
 8YZ  H19  C7   H17  106.87  3.000
 8YZ  H18  C7   H17  107.71  3.000
 8YZ  H19  C7   C6   111.77  3.000
 8YZ  H18  C7   C6   110.55  3.000
 8YZ  H17  C7   C6   112.09  3.000
 8YZ  H20  C5   C6   118.39  3.000
 8YZ  H20  C5   C4   117.81  3.000
 8YZ  C6   C5   C4   123.80  3.000
 8YZ  C19  O4   C18  119.42  3.000
 8YZ  H22  C19  H21  106.66  3.000
 8YZ  H22  C19  C20  109.44  3.000
 8YZ  H21  C19  C20  109.97  3.000
 8YZ  H22  C19  O4   110.59  3.000
 8YZ  H21  C19  O4   110.41  3.000
 8YZ  C20  C19  O4   109.72  3.000
 8YZ  C21  C20  C34  120.45  3.000
 8YZ  C21  C20  C19  118.19  3.000
 8YZ  C34  C20  C19  121.36  3.000
 8YZ  H23  C34  C33  119.29  3.000
 8YZ  H23  C34  C20  120.51  3.000
 8YZ  C33  C34  C20  120.20  3.000
 8YZ  H24  C33  C32  120.16  3.000
 8YZ  H24  C33  C34  120.01  3.000
 8YZ  C32  C33  C34  119.83  3.000
 8YZ  H25  C32  C23  119.22  3.000
 8YZ  H25  C32  C33  119.91  3.000
 8YZ  C23  C32  C33  120.86  3.000
 8YZ  C24  C23  C21  122.54  3.000
 8YZ  C21  C23  C32  119.63  3.000
 8YZ  C24  C23  C32  117.83  3.000
 8YZ  C22  C21  C23  121.90  3.000
 8YZ  C22  C21  C20  119.10  3.000
 8YZ  C23  C21  C20  119.00  3.000
 8YZ  H28  C22  H27  107.05  3.000
 8YZ  H28  C22  H26  106.80  3.000
 8YZ  H27  C22  H26  107.32  3.000
 8YZ  H28  C22  C21  111.45  3.000
 8YZ  H27  C22  C21  112.13  3.000
 8YZ  H26  C22  C21  111.77  3.000
 8YZ  C25  C24  C31  118.52  3.000
 8YZ  C31  C24  C23  121.54  3.000
 8YZ  C25  C24  C23  119.90  3.000
 8YZ  H29  C31  C30  119.12  3.000
 8YZ  H29  C31  C24  120.16  3.000
 8YZ  C30  C31  C24  120.70  3.000
 8YZ  H30  C30  C27  119.03  3.000
 8YZ  H30  C30  C31  120.39  3.000
 8YZ  C27  C30  C31  120.57  3.000
 8YZ  C26  C27  O5   121.91  3.000
 8YZ  O5   C27  C30  118.84  3.000
 8YZ  C26  C27  C30  119.25  3.000
 8YZ  C28  O5   C27  114.15  3.000
 8YZ  H32  C28  H31  108.42  3.000
 8YZ  H32  C28  C29  110.41  3.000
 8YZ  H31  C28  C29  110.48  3.000
 8YZ  H32  C28  O5   110.06  3.000
 8YZ  H31  C28  O5   107.25  3.000
 8YZ  C29  C28  O5   110.16  3.000
 8YZ  H34  C29  H33  108.45  3.000
 8YZ  H34  C29  O6   107.22  3.000
 8YZ  H33  C29  O6   110.08  3.000
 8YZ  H34  C29  C28  110.47  3.000
 8YZ  H33  C29  C28  110.35  3.000
 8YZ  O6   C29  C28  110.21  3.000
 8YZ  C26  O6   C29  114.36  3.000
 8YZ  C25  C26  O6   118.39  3.000
 8YZ  C25  C26  C27  119.78  3.000
 8YZ  O6   C26  C27  121.82  3.000
 8YZ  H35  C25  C26  118.48  3.000
 8YZ  H35  C25  C24  120.35  3.000
 8YZ  C26  C25  C24  121.17  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
 8YZ  CONST_01  C11  C10  C16  C14     0.00   0.0  0
 8YZ  CONST_02  C11  C12  C13  C14     0.00   0.0  0
 8YZ  CONST_03  C10  C16  C14  C13     0.00   0.0  0
 8YZ  CONST_04  C10  C11  C12  C13     0.00   0.0  0
 8YZ  CONST_05  C16  C10  C11  C12     0.00   0.0  0
 8YZ  CONST_06  C16  C14  C13  C12     0.00   0.0  0
 8YZ  CONST_07  C6   C18  C17  C8      0.00   0.0  0
 8YZ  CONST_08  C6   C5   C4   C8      0.00   0.0  0
 8YZ  CONST_09  C18  C6   C5   C4      0.00   0.0  0
 8YZ  CONST_10  C18  C17  C8   C4      0.00   0.0  0
 8YZ  CONST_11  C5   C6   C18  C17     0.00   0.0  0
 8YZ  CONST_12  C5   C4   C8   C17     0.00   0.0  0
 8YZ  CONST_13  C32  C33  C34  C20     0.00   0.0  0
 8YZ  CONST_14  C32  C23  C21  C20     0.00   0.0  0
 8YZ  CONST_15  C24  C23  C21  C20   180.00   0.0  0
 8YZ  CONST_16  C23  C32  C33  C34     0.00   0.0  0
 8YZ  CONST_17  C23  C21  C20  C34     0.00   0.0  0
 8YZ  CONST_18  C24  C23  C32  C33   180.00   0.0  0
 8YZ  CONST_19  C21  C23  C32  C33     0.00   0.0  0
 8YZ  CONST_20  C21  C20  C34  C33     0.00   0.0  0
 8YZ  CONST_23  C26  C25  C24  C23   180.00   0.0  0
 8YZ  CONST_24  C30  C31  C24  C23   180.00   0.0  0
 8YZ  CONST_27  C27  C26  C25  C24     0.00   0.0  0
 8YZ  CONST_28  C27  C30  C31  C24     0.00   0.0  0
 8YZ  CONST_29  C26  C25  C24  C31     0.00   0.0  0
 8YZ  CONST_30  C26  C27  C30  C31     0.00   0.0  0
 8YZ  CONST_31  C25  C26  C27  C30     0.00   0.0  0
 8YZ  CONST_32  C25  C24  C31  C30     0.00   0.0  0
 8YZ  CONST_33  C10  C16  C14  C15   180.00   0.0  0
 8YZ  CONST_34  C12  C13  C14  C15   180.00   0.0  0
 8YZ  CONST_35  C9   C10  C16  C14   180.00   0.0  0
 8YZ  CONST_36  C9   C10  C11  C12   180.00   0.0  0
 8YZ  CONST_37  C18  C17  C8   O3    180.00   0.0  0
 8YZ  CONST_38  C5   C4   C8   O3    180.00   0.0  0
 8YZ  CONST_39  O4   C18  C17  C8    180.00   0.0  0
 8YZ  CONST_40  C7   C6   C5   C4    180.00   0.0  0
 8YZ  CONST_41  C6   C5   C4   C3    180.00   0.0  0
 8YZ  CONST_42  C17  C8   C4   C3    180.00   0.0  0
 8YZ  CONST_43  C7   C6   C18  C17   180.00   0.0  0
 8YZ  CONST_44  O4   C18  C6   C5    180.00   0.0  0
 8YZ  CONST_45  C33  C34  C20  C19   180.00   0.0  0
 8YZ  CONST_46  C23  C21  C20  C19   180.00   0.0  0
 8YZ  CONST_47  C22  C21  C20  C34   180.00   0.0  0
 8YZ  CONST_48  C22  C21  C23  C32   180.00   0.0  0
 8YZ  CONST_49  C24  C23  C21  C22     0.00   0.0  0
 8YZ  CONST_50  H2   C12  C13  C14   180.00   0.0  0
 8YZ  CONST_51  H4   C16  C14  C13   180.00   0.0  0
 8YZ  CONST_52  H3   C11  C12  C13   180.00   0.0  0
 8YZ  CONST_53  H1   C13  C12  C11   180.00   0.0  0
 8YZ  CONST_54  H20  C5   C4   C8    180.00   0.0  0
 8YZ  CONST_55  H16  C17  C8   C4    180.00   0.0  0
 8YZ  CONST_56  H24  C33  C34  C20   180.00   0.0  0
 8YZ  CONST_57  H25  C32  C33  C34   180.00   0.0  0
 8YZ  CONST_58  H23  C34  C33  C32   180.00   0.0  0
 8YZ  CONST_59  H35  C25  C24  C23     0.00   0.0  0
 8YZ  CONST_60  H29  C31  C24  C23     0.00   0.0  0
 8YZ  CONST_61  H30  C30  C31  C24   180.00   0.0  0
 8YZ  Var_01    C29  C28  O5   C27    45.07  30.0  1
 8YZ  Var_02    O6   C29  C28  O5    -60.47  30.0  1
 8YZ  Var_03    C26  C27  O5   C28   -15.70  30.0  1
 8YZ  Var_04    C25  C26  O6   C29   165.00  30.0  1
 8YZ  Var_05    O3   C9   C10  C11   -41.01  30.0  2
 8YZ  Var_06    C17  C8   O3   C9     27.41  30.0  2
 8YZ  Var_07    N    C3   C4   C8    118.81  30.0  2
 8YZ  Var_08    C20  C19  O4   C18   178.23  30.0  3
 8YZ  Var_09    C34  C20  C19  O4      5.64  30.0  2
 8YZ  Var_10    H17  C7   C6   C18    57.81  30.0  2
 8YZ  Var_11    H26  C22  C21  C20    74.38  30.0  2
 8YZ  Var_12    C1   N    C3   C4   -179.36  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
 8YZ  chir_01  C1  N  C2  C  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
 8YZ  plan-1  N1   0.020
 8YZ  plan-1  C15  0.020
 8YZ  plan-1  C14  0.020
 8YZ  plan-1  C13  0.020
 8YZ  plan-1  C12  0.020
 8YZ  plan-1  C11  0.020
 8YZ  plan-1  C16  0.020
 8YZ  plan-1  C10  0.020
 8YZ  plan-1  C9   0.020
 8YZ  plan-1  H1   0.020
 8YZ  plan-1  H2   0.020
 8YZ  plan-1  H3   0.020
 8YZ  plan-1  H4   0.020
 8YZ  plan-2  O3   0.020
 8YZ  plan-2  C8   0.020
 8YZ  plan-2  C4   0.020
 8YZ  plan-2  C3   0.020
 8YZ  plan-2  C17  0.020
 8YZ  plan-2  C18  0.020
 8YZ  plan-2  C6   0.020
 8YZ  plan-2  C7   0.020
 8YZ  plan-2  C5   0.020
 8YZ  plan-2  O4   0.020
 8YZ  plan-2  H16  0.020
 8YZ  plan-2  H20  0.020
 8YZ  plan-3  C23  0.020
 8YZ  plan-3  C24  0.020
 8YZ  plan-3  C31  0.020
 8YZ  plan-3  C30  0.020
 8YZ  plan-3  C27  0.020
 8YZ  plan-3  O5   0.020
 8YZ  plan-3  O6   0.020
 8YZ  plan-3  C26  0.020
 8YZ  plan-3  C25  0.020
 8YZ  plan-3  H29  0.020
 8YZ  plan-3  H30  0.020
 8YZ  plan-3  H35  0.020
 8YZ  plan-4  C19  0.020
 8YZ  plan-4  C20  0.020
 8YZ  plan-4  C34  0.020
 8YZ  plan-4  C33  0.020
 8YZ  plan-4  C32  0.020
 8YZ  plan-4  C23  0.020
 8YZ  plan-4  C21  0.020
 8YZ  plan-4  C22  0.020
 8YZ  plan-4  C24  0.020
 8YZ  plan-4  H23  0.020
 8YZ  plan-4  H24  0.020
 8YZ  plan-4  H25  0.020
 8YZ  plan-5  C1   0.020
 8YZ  plan-5  C2   0.020
 8YZ  plan-5  O2   0.020
 8YZ  plan-5  O1   0.020

