# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 13:50:27 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CCCCCCC(=O)N4)c5)c2c1
#
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
 1R8  1R8  (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one  ligand  78  36  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1R8
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
 1R8  C2   C  C     0  -0.469   5.0760  -2.4012   1.2327
 1R8  C3   C  C     0  -0.459   5.2950  -3.7677   0.5541
 1R8  C4   C  C     0  -0.466   5.6854  -3.0242  -0.7384
 1R8  C1   C  C     0   0.215   4.9948  -1.7764  -0.1786
 1R8  C12  C  C     0  -0.480   3.5846  -1.5775  -0.6893
 1R8  O13  O  O     0  -0.499   5.7498  -0.5947  -0.3842
 1R8  C15  C  CR66  0   0.334   5.1961   0.5582   0.0579
 1R8  C16  C  CR16  0  -0.341   6.0628   1.6292   0.2729
 1R8  C17  C  CR16  0  -0.309   5.5771   2.8368   0.7365
 1R8  C18  C  CR6   0   0.134   4.2207   3.0033   1.0166
 1R8  C20  C  CH2   0  -0.502   3.6864   4.3200   1.5105
 1R8  C21  C  CH3   0  -0.655   3.5913   5.3617   0.3978
 1R8  C19  C  CR16  0  -0.393   3.3786   1.9238   0.7911
 1R8  C14  C  CR66  0   0.035   3.8306   0.6991   0.2982
 1R8  C11  C  CR16  0  -0.091   2.8727  -0.4466   0.0514
 1R8  N10  N  NH1   0  -0.610   1.7211   0.0044  -0.7229
 1R8  C9   C  CH2   0  -0.276   0.6348  -0.9575  -0.7246
 1R8  C6   C  CH1   0   0.021  -0.5813  -0.4191  -1.4725
 1R8  O8   O  OH1   0  -0.653  -0.3160  -0.2338  -2.8404
 1R8  C5   C  CH1   0  -0.141  -1.8004  -1.3301  -1.2423
 1R8  C22  C  CH2   0  -0.500  -3.0020  -1.0138  -2.1597
 1R8  C23  C  CR6   0   0.132  -3.6158   0.3310  -1.8820
 1R8  C24  C  CR16  0  -0.378  -4.5367   0.4747  -0.8459
 1R8  C28  C  CR16  0  -0.322  -3.2354   1.4678  -2.5930
 1R8  C27  C  CR16  0  -0.225  -3.7629   2.7071  -2.2599
 1R8  C26  C  CR16  0  -0.338  -4.6493   2.8332  -1.1979
 1R8  C25  C  CR6   0   0.141  -5.0453   1.7157  -0.4677
 1R8  C29  C  CH2   0  -0.497  -5.9610   1.8561   0.7248
 1R8  C30  C  CH2   0  -0.456  -5.5725   0.9593   1.9149
 1R8  C33  C  CH2   0  -0.449  -6.4491  -0.2870   2.0666
 1R8  C34  C  CH2   0  -0.443  -5.8389  -1.4371   2.8747
 1R8  C35  C  CH2   0  -0.442  -4.8574  -2.3096   2.0797
 1R8  C36  C  CH2   0  -0.581  -3.3789  -1.8789   2.1506
 1R8  C31  C  C     0   0.536  -2.6720  -2.2751   0.8741
 1R8  O32  O  O     0  -0.497  -2.5970  -3.4408   0.5114
 1R8  N7   N  NH1   0  -0.625  -2.1946  -1.2446   0.1470
 1R8  H1   H  H     0   0.241   4.2162  -2.2913   1.8947
 1R8  H2   H  H     0   0.245   5.9721  -2.0667   1.7578
 1R8  H3   H  H     0   0.241   6.0486  -4.4196   0.9927
 1R8  H4   H  H     0   0.236   4.3699  -4.3344   0.4493
 1R8  H5   H  H     0   0.246   6.7654  -2.8811  -0.8033
 1R8  H6   H  H     0   0.240   5.3211  -3.4088  -1.6921
 1R8  H7   H  H     0   0.248   3.6218  -1.3353  -1.7566
 1R8  H8   H  H     0   0.254   3.0235  -2.5096  -0.5944
 1R8  H9   H  HCR6  0   0.257   7.1207   1.5008   0.0786
 1R8  H10  H  HCR6  0   0.247   6.2682   3.6563   0.8984
 1R8  H11  H  HCH2  0   0.237   2.6995   4.1697   1.9545
 1R8  H12  H  HCH2  0   0.237   4.3271   4.7032   2.3090
 1R8  H13  H  HCH3  0   0.224   2.9418   5.0168  -0.4080
 1R8  H14  H  HCH3  0   0.229   3.1879   6.3027   0.7737
 1R8  H15  H  HCH3  0   0.224   4.5720   5.5689  -0.0324
 1R8  H16  H  HCR6  0   0.239   2.3241   2.0464   1.0183
 1R8  H17  H  HCR6  0   0.223   2.5495  -0.8281   1.0359
 1R8  H18  H  HNH1  0   0.350   1.3670   0.8624  -0.3174
 1R8  H20  H  HCH2  0   0.229   0.9589  -1.8768  -1.2246
 1R8  H21  H  HCH2  0   0.213   0.3389  -1.2503   0.2933
 1R8  H22  H  HCH1  0   0.227  -0.8217   0.5799  -1.0849
 1R8  H23  H  HOH1  0   0.445   0.0244  -1.0591  -3.2027
 1R8  H24  H  HCH1  0   0.259  -1.5039  -2.3641  -1.4377
 1R8  H25  H  HCH2  0   0.254  -2.6878  -1.0887  -3.2007
 1R8  H26  H  HCH2  0   0.254  -3.7439  -1.7999  -1.9993
 1R8  H27  H  HCR6  0   0.245  -4.8566  -0.4120  -0.3099
 1R8  H28  H  HCR6  0   0.245  -2.5162   1.3828  -3.3979
 1R8  H29  H  HCR6  0   0.249  -3.4662   3.5860  -2.8187
 1R8  H30  H  HCR6  0   0.245  -5.0266   3.8124  -0.9261
 1R8  H31  H  HCH2  0   0.247  -5.9635   2.9042   1.0291
 1R8  H32  H  HCH2  0   0.247  -6.9915   1.6376   0.4242
 1R8  H33  H  HCH2  0   0.224  -4.5229   0.6796   1.8110
 1R8  H34  H  HCH2  0   0.243  -5.6258   1.5362   2.8410
 1R8  H35  H  HCH2  0   0.234  -7.3941   0.0156   2.5264
 1R8  H36  H  HCH2  0   0.217  -6.7222  -0.6729   1.0787
 1R8  H37  H  HCH2  0   0.224  -5.3608  -1.0545   3.7829
 1R8  H38  H  HCH2  0   0.234  -6.6570  -2.0742   3.2180
 1R8  H39  H  HCH2  0   0.248  -4.9249  -3.3434   2.4210
 1R8  H40  H  HCH2  0   0.226  -5.1896  -2.3311   1.0371
 1R8  H41  H  HCH2  0   0.248  -3.2928  -0.8067   2.3275
 1R8  H42  H  HCH2  0   0.273  -2.8950  -2.3685   2.9982
 1R8  H43  H  HNH1  0   0.396  -2.3520  -0.3153   0.5059

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
 1R8  C21  C20  single    1.527  0.020  1.527
 1R8  C17  C16  aromatic  1.382  0.020  1.382
 1R8  C17  C18  aromatic  1.395  0.020  1.395
 1R8  C16  C15  aromatic  1.394  0.020  1.394
 1R8  C20  C18  single    1.504  0.020  1.504
 1R8  C18  C19  aromatic  1.388  0.020  1.388
 1R8  C15  O13  single    1.353  0.020  1.353
 1R8  C15  C14  aromatic  1.394  0.020  1.394
 1R8  O13  C1   single    1.417  0.020  1.417
 1R8  C19  C14  aromatic  1.395  0.020  1.395
 1R8  C2   C3   single    1.541  0.020  1.541
 1R8  C2   C1   single    1.545  0.020  1.545
 1R8  C14  C11  single    1.514  0.020  1.514
 1R8  C3   C4   single    1.541  0.020  1.541
 1R8  C1   C4   single    1.532  0.020  1.532
 1R8  C1   C12  single    1.513  0.020  1.513
 1R8  C11  C12  single    1.528  0.020  1.528
 1R8  C11  N10  single    1.459  0.020  1.459
 1R8  N10  C9   single    1.451  0.020  1.451
 1R8  O8   C6   single    1.406  0.020  1.406
 1R8  C9   C6   single    1.526  0.020  1.526
 1R8  O32  C31  double    1.223  0.020  1.223
 1R8  C6   C5   single    1.539  0.020  1.539
 1R8  C5   C22  single    1.544  0.020  1.544
 1R8  C5   N7   single    1.447  0.020  1.447
 1R8  C31  N7   single    1.349  0.020  1.349
 1R8  C31  C36  single    1.512  0.020  1.512
 1R8  C28  C27  aromatic  1.388  0.020  1.388
 1R8  C28  C23  single    1.394  0.020  1.394
 1R8  C22  C23  single    1.504  0.020  1.504
 1R8  C27  C26  aromatic  1.389  0.020  1.389
 1R8  C23  C24  aromatic  1.394  0.020  1.394
 1R8  C36  C35  single    1.542  0.020  1.542
 1R8  C35  C34  single    1.535  0.020  1.535
 1R8  C26  C25  single    1.392  0.020  1.392
 1R8  C34  C33  single    1.532  0.020  1.532
 1R8  C24  C25  aromatic  1.393  0.020  1.393
 1R8  C25  C29  single    1.510  0.020  1.510
 1R8  C33  C30  single    1.531  0.020  1.531
 1R8  C30  C29  single    1.540  0.020  1.540
 1R8  C2   H1   single    0.970  0.020  1.090
 1R8  C2   H2   single    0.970  0.020  1.090
 1R8  C3   H3   single    0.970  0.020  1.090
 1R8  C3   H4   single    0.970  0.020  1.090
 1R8  C4   H5   single    0.970  0.020  1.090
 1R8  C4   H6   single    0.970  0.020  1.090
 1R8  C12  H7   single    0.970  0.020  1.090
 1R8  C12  H8   single    0.970  0.020  1.090
 1R8  C16  H9   single    0.930  0.020  1.080
 1R8  C17  H10  single    0.930  0.020  1.080
 1R8  C20  H11  single    0.970  0.020  1.090
 1R8  C20  H12  single    0.970  0.020  1.090
 1R8  C21  H13  single    0.970  0.020  1.090
 1R8  C21  H14  single    0.970  0.020  1.090
 1R8  C21  H15  single    0.970  0.020  1.090
 1R8  C19  H16  single    0.930  0.020  1.080
 1R8  C11  H17  single    0.970  0.020  1.090
 1R8  N10  H18  single    0.890  0.020  1.040
 1R8  C9   H20  single    0.970  0.020  1.090
 1R8  C9   H21  single    0.970  0.020  1.090
 1R8  C6   H22  single    0.970  0.020  1.090
 1R8  O8   H23  single    0.850  0.020  0.980
 1R8  C5   H24  single    0.970  0.020  1.090
 1R8  C22  H25  single    0.970  0.020  1.090
 1R8  C22  H26  single    0.970  0.020  1.090
 1R8  C24  H27  single    0.930  0.020  1.080
 1R8  C28  H28  single    0.930  0.020  1.080
 1R8  C27  H29  single    0.930  0.020  1.080
 1R8  C26  H30  single    0.930  0.020  1.080
 1R8  C29  H31  single    0.970  0.020  1.090
 1R8  C29  H32  single    0.970  0.020  1.090
 1R8  C30  H33  single    0.970  0.020  1.090
 1R8  C30  H34  single    0.970  0.020  1.090
 1R8  C33  H35  single    0.970  0.020  1.090
 1R8  C33  H36  single    0.970  0.020  1.090
 1R8  C34  H37  single    0.970  0.020  1.090
 1R8  C34  H38  single    0.970  0.020  1.090
 1R8  C35  H39  single    0.970  0.020  1.090
 1R8  C35  H40  single    0.970  0.020  1.090
 1R8  C36  H41  single    0.970  0.020  1.090
 1R8  C36  H42  single    0.970  0.020  1.090
 1R8  N7   H43  single    0.860  0.020  1.020

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
 1R8  H2   C2   H1   108.93  3.000
 1R8  H2   C2   C1   111.02  3.000
 1R8  H1   C2   C1   118.17  3.000
 1R8  H2   C2   C3   111.53  3.000
 1R8  H1   C2   C3   117.94  3.000
 1R8  C1   C2   C3    87.93  3.000
 1R8  H4   C3   H3   108.35  3.000
 1R8  H4   C3   C4   112.66  3.000
 1R8  H3   C3   C4   116.83  3.000
 1R8  H4   C3   C2   112.50  3.000
 1R8  H3   C3   C2   116.86  3.000
 1R8  C4   C3   C2    88.71  3.000
 1R8  H6   C4   H5   108.94  3.000
 1R8  H6   C4   C1   117.13  3.000
 1R8  H5   C4   C1   111.16  3.000
 1R8  H6   C4   C3   118.58  3.000
 1R8  H5   C4   C3   111.34  3.000
 1R8  C1   C4   C3    88.41  3.000
 1R8  O13  C1   C12  109.75  3.000
 1R8  C12  C1   C4   113.82  3.000
 1R8  O13  C1   C4   112.70  3.000
 1R8  C12  C1   C2   114.23  3.000
 1R8  C4   C1   C2    88.90  3.000
 1R8  O13  C1   C2   116.20  3.000
 1R8  H8   C12  H7   106.91  3.000
 1R8  H8   C12  C11  110.50  3.000
 1R8  H7   C12  C11  108.94  3.000
 1R8  H8   C12  C1   109.71  3.000
 1R8  H7   C12  C1   109.05  3.000
 1R8  C11  C12  C1   111.59  3.000
 1R8  C15  O13  C1   116.43  3.000
 1R8  C14  C15  C16  120.31  3.000
 1R8  C14  C15  O13  122.91  3.000
 1R8  C16  C15  O13  116.77  3.000
 1R8  H9   C16  C17  120.47  3.000
 1R8  H9   C16  C15  119.23  3.000
 1R8  C17  C16  C15  120.30  3.000
 1R8  H10  C17  C18  119.97  3.000
 1R8  H10  C17  C16  119.12  3.000
 1R8  C18  C17  C16  120.90  3.000
 1R8  C19  C18  C20  121.25  3.000
 1R8  C19  C18  C17  117.68  3.000
 1R8  C20  C18  C17  121.05  3.000
 1R8  H12  C20  H11  106.31  3.000
 1R8  H12  C20  C21  109.24  3.000
 1R8  H11  C20  C21  109.49  3.000
 1R8  H12  C20  C18  109.79  3.000
 1R8  H11  C20  C18  109.50  3.000
 1R8  C21  C20  C18  112.33  3.000
 1R8  H15  C21  H14  107.73  3.000
 1R8  H15  C21  H13  107.70  3.000
 1R8  H14  C21  H13  107.89  3.000
 1R8  H15  C21  C20  111.16  3.000
 1R8  H14  C21  C20  111.13  3.000
 1R8  H13  C21  C20  111.08  3.000
 1R8  H16  C19  C14  119.19  3.000
 1R8  H16  C19  C18  117.88  3.000
 1R8  C14  C19  C18  122.94  3.000
 1R8  C11  C14  C19  121.13  3.000
 1R8  C11  C14  C15  121.03  3.000
 1R8  C19  C14  C15  117.84  3.000
 1R8  H17  C11  N10  110.42  3.000
 1R8  H17  C11  C14  107.54  3.000
 1R8  N10  C11  C14  110.61  3.000
 1R8  H17  C11  C12  108.24  3.000
 1R8  N10  C11  C12  109.83  3.000
 1R8  C14  C11  C12  110.15  3.000
 1R8  H18  N10  C9   107.47  3.000
 1R8  H18  N10  C11  108.98  3.000
 1R8  C9   N10  C11  112.74  3.000
 1R8  H21  C9   H20  106.18  3.000
 1R8  H21  C9   C6   109.46  3.000
 1R8  H20  C9   C6   107.95  3.000
 1R8  H21  C9   N10  112.14  3.000
 1R8  H20  C9   N10  109.59  3.000
 1R8  C6   C9   N10  111.31  3.000
 1R8  H22  C6   C5   108.19  3.000
 1R8  H22  C6   O8   105.36  3.000
 1R8  C5   C6   O8   111.91  3.000
 1R8  H22  C6   C9   108.81  3.000
 1R8  C5   C6   C9   110.43  3.000
 1R8  O8   C6   C9   111.91  3.000
 1R8  H23  O8   C6   108.64  3.000
 1R8  H24  C5   N7   107.55  3.000
 1R8  H24  C5   C22  107.37  3.000
 1R8  N7   C5   C22  110.26  3.000
 1R8  H24  C5   C6   108.55  3.000
 1R8  N7   C5   C6   108.94  3.000
 1R8  C22  C5   C6   113.96  3.000
 1R8  H26  C22  H25  106.65  3.000
 1R8  H26  C22  C23  109.82  3.000
 1R8  H25  C22  C23  110.82  3.000
 1R8  H26  C22  C5   107.08  3.000
 1R8  H25  C22  C5   109.20  3.000
 1R8  C23  C22  C5   113.01  3.000
 1R8  C28  C23  C24  118.39  3.000
 1R8  C24  C23  C22  119.94  3.000
 1R8  C28  C23  C22  121.58  3.000
 1R8  H27  C24  C25  119.10  3.000
 1R8  H27  C24  C23  118.57  3.000
 1R8  C25  C24  C23  122.33  3.000
 1R8  H28  C28  C27  120.07  3.000
 1R8  H28  C28  C23  119.77  3.000
 1R8  C27  C28  C23  120.15  3.000
 1R8  H29  C27  C26  119.72  3.000
 1R8  H29  C27  C28  119.79  3.000
 1R8  C26  C27  C28  120.48  3.000
 1R8  H30  C26  C25  119.64  3.000
 1R8  H30  C26  C27  119.72  3.000
 1R8  C25  C26  C27  120.64  3.000
 1R8  C29  C25  C26  120.79  3.000
 1R8  C29  C25  C24  121.23  3.000
 1R8  C26  C25  C24  117.94  3.000
 1R8  H32  C29  H31  105.42  3.000
 1R8  H32  C29  C30  109.47  3.000
 1R8  H31  C29  C30  110.14  3.000
 1R8  H32  C29  C25  109.59  3.000
 1R8  H31  C29  C25  108.11  3.000
 1R8  C30  C29  C25  113.77  3.000
 1R8  H34  C30  H33  105.25  3.000
 1R8  H34  C30  C33  108.53  3.000
 1R8  H33  C30  C33  110.58  3.000
 1R8  H34  C30  C29  109.60  3.000
 1R8  H33  C30  C29  108.57  3.000
 1R8  C33  C30  C29  113.96  3.000
 1R8  H36  C33  H35  105.15  3.000
 1R8  H36  C33  C34  108.09  3.000
 1R8  H35  C33  C34  109.28  3.000
 1R8  H36  C33  C30  109.88  3.000
 1R8  H35  C33  C30  108.13  3.000
 1R8  C34  C33  C30  115.79  3.000
 1R8  H38  C34  H37  105.66  3.000
 1R8  H38  C34  C35  108.07  3.000
 1R8  H37  C34  C35  110.42  3.000
 1R8  H38  C34  C33  107.77  3.000
 1R8  H37  C34  C33  110.42  3.000
 1R8  C35  C34  C33  114.09  3.000
 1R8  H40  C35  H39  105.11  3.000
 1R8  H40  C35  C36  109.90  3.000
 1R8  H39  C35  C36  108.04  3.000
 1R8  H40  C35  C34  108.08  3.000
 1R8  H39  C35  C34  109.70  3.000
 1R8  C36  C35  C34  115.50  3.000
 1R8  H42  C36  H41  106.26  3.000
 1R8  H42  C36  C31  109.31  3.000
 1R8  H41  C36  C31  110.96  3.000
 1R8  H42  C36  C35  109.60  3.000
 1R8  H41  C36  C35  110.98  3.000
 1R8  C31  C36  C35  109.66  3.000
 1R8  N7   C31  O32  123.14  3.000
 1R8  N7   C31  C36  114.87  3.000
 1R8  O32  C31  C36  121.92  3.000
 1R8  H43  N7   C31  117.19  3.000
 1R8  H43  N7   C5   116.02  3.000
 1R8  C31  N7   C5   124.69  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
 1R8  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 1R8  CONST_02  C18  C19  C14  C15     0.00   0.0  0
 1R8  CONST_03  C19  C18  C17  C16     0.00   0.0  0
 1R8  CONST_04  C19  C14  C15  C16     0.00   0.0  0
 1R8  CONST_05  C14  C15  C16  C17     0.00   0.0  0
 1R8  CONST_06  C14  C19  C18  C17     0.00   0.0  0
 1R8  CONST_07  C26  C27  C28  C23     0.00   0.0  0
 1R8  CONST_08  C26  C25  C24  C23     0.00   0.0  0
 1R8  CONST_09  C27  C28  C23  C24     0.00   0.0  0
 1R8  CONST_10  C27  C26  C25  C24     0.00   0.0  0
 1R8  CONST_11  C25  C26  C27  C28     0.00   0.0  0
 1R8  CONST_12  C25  C24  C23  C28     0.00   0.0  0
 1R8  CONST_14  C20  C18  C17  C16   180.00   0.0  0
 1R8  CONST_15  C14  C19  C18  C20   180.00   0.0  0
 1R8  CONST_16  O32  C31  N7   C5      0.00   0.0  0
 1R8  CONST_17  H9   C16  C15  O13     0.00   0.0  0
 1R8  CONST_18  H10  C17  C16  C15   180.00   0.0  0
 1R8  CONST_19  H16  C19  C14  C15   180.00   0.0  0
 1R8  CONST_20  H28  C28  C23  C22     0.00   0.0  0
 1R8  CONST_21  H27  C24  C23  C22     0.00   0.0  0
 1R8  CONST_22  H29  C27  C28  C23   180.00   0.0  0
 1R8  CONST_23  H30  C26  C25  C24   180.00   0.0  0
 1R8  CONST_24  H43  N7   C31  C36     0.00   0.0  0
 1R8  Var_01    C1   C4   C3   C2    -18.52  30.0  1
 1R8  Var_02    C11  C12  C1   C2     71.44  30.0  1
 1R8  Var_03    O13  C1   C2   C3   -133.36  30.0  3
 1R8  Var_04    C16  C15  O13  C1    159.45  30.0  1
 1R8  Var_05    C28  C23  C22  C5     93.88  30.0  1
 1R8  Var_06    C30  C29  C25  C24    38.79  30.0  1
 1R8  Var_07    C33  C30  C29  C25  -102.86  30.0  1
 1R8  Var_08    C34  C33  C30  C29   159.05  30.0  1
 1R8  Var_09    C35  C34  C33  C30   -80.74  30.0  1
 1R8  Var_10    C36  C35  C34  C33    91.45  30.0  1
 1R8  Var_11    C31  C36  C35  C34  -150.56  30.0  1
 1R8  Var_12    N7   C31  C36  C35   116.91  30.0  1
 1R8  Var_13    C21  C20  C18  C17    75.36  30.0  1
 1R8  Var_14    C6   C9   N10  C11   176.62  30.0  3
 1R8  Var_15    H13  C21  C20  C18    59.01  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
 1R8  chir_01  C11  C14  C12  N10  positiv
 1R8  chir_02  C6   O8   C9   C5   positiv
 1R8  chir_03  C5   N7   C22  C6   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
 1R8  plan-1  C22  0.020
 1R8  plan-1  C23  0.020
 1R8  plan-1  C24  0.020
 1R8  plan-1  C28  0.020
 1R8  plan-1  C27  0.020
 1R8  plan-1  C26  0.020
 1R8  plan-1  C25  0.020
 1R8  plan-1  C29  0.020
 1R8  plan-1  H27  0.020
 1R8  plan-1  H28  0.020
 1R8  plan-1  H29  0.020
 1R8  plan-1  H30  0.020
 1R8  plan-2  O13  0.020
 1R8  plan-2  C15  0.020
 1R8  plan-2  C16  0.020
 1R8  plan-2  C17  0.020
 1R8  plan-2  C18  0.020
 1R8  plan-2  C20  0.020
 1R8  plan-2  C19  0.020
 1R8  plan-2  C14  0.020
 1R8  plan-2  C11  0.020
 1R8  plan-2  H9   0.020
 1R8  plan-2  H10  0.020
 1R8  plan-2  H16  0.020
 1R8  plan-3  C5   0.020
 1R8  plan-3  C36  0.020
 1R8  plan-3  C31  0.020
 1R8  plan-3  O32  0.020
 1R8  plan-3  N7   0.020
 1R8  plan-3  H43  0.020

