# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:23:10 2022
#   Inital geometry file: a 174 line input string
#   Ligand name: (2~{S})-2-[[(1~{R},4~{a}~{S},10~{a}~{R})-1,4~{a}-dimethyl-7-propan-2-yl-2,3,4,9,10,10~{a}-hexahydrophenanthren-1-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(O)=O)c1
#
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
 C5R  C5R  '(2~{S})-2-[[(1~{R},4~{a}~{S},10~{a}~{R})-1,4~{a}-dimethyl-7-propan-2-yl-2,3,4,9,10,10~{a}-hexahydrophenanthren-1-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid'  ligand  73  36  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C5R
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
 C5R  N1   N  NH1    0  -0.638   2.3251   0.9275   0.0411
 C5R  C6   C  CR6    0   0.130  -3.6854  -0.5023  -0.3379
 C5R  C7   C  CR16   0  -0.298  -4.8117  -0.6074  -1.1607
 C5R  C8   C  CR16   0  -0.324  -6.0862  -0.3168  -0.7083
 C5R  C9   C  CR6    0   0.179  -6.2943   0.0915   0.6087
 C5R  C10  C  CH1    0  -0.327  -7.6705   0.4242   1.1347
 C5R  C11  C  CH3    0  -0.643  -8.2831   1.6160   0.3985
 C5R  C12  C  CH3    0  -0.644  -8.6078  -0.7825   1.0883
 C5R  C13  C  CR16   0  -0.387  -5.1805   0.1857   1.4277
 C5R  N2   N  NR15   0  -0.687   5.7418  -1.3344   1.9634
 C5R  O3   O  OC    -1  -0.620   3.2145   4.3790   0.3856
 C5R  C22  C  C      0   0.398   2.8071   3.3632  -0.2142
 C5R  O2   O  O      0  -0.591   2.2046   3.3174  -1.2991
 C5R  C21  C  CH1    0  -0.141   3.1709   2.0173   0.4622
 C5R  C23  C  CH2    0  -0.592   4.6384   1.6854   0.1452
 C5R  C24  C  CR5    0   0.026   5.0711   0.3396   0.6298
 C5R  C27  C  CR15   0  -0.083   5.5132   0.0112   1.8804
 C5R  C26  C  CR56   0   0.361   5.4545  -1.9164   0.7650
 C5R  C31  C  CR16   0  -0.307   5.5238  -3.2494   0.3634
 C5R  C30  C  CR16   0  -0.282   5.1585  -3.5456  -0.9362
 C5R  C29  C  CR16   0  -0.264   4.7393  -2.5406  -1.8233
 C5R  C28  C  CR16   0  -0.388   4.6770  -1.2201  -1.4230
 C5R  C25  C  CR56   0   0.007   5.0311  -0.8889  -0.1082
 C5R  C1   C  C      0   0.626   0.9998   0.9359   0.2405
 C5R  O1   O  O      0  -0.503   0.4661   1.8024   0.9233
 C5R  C2   C  CT     0  -0.267   0.2178  -0.1885  -0.4744
 C5R  C3   C  CH3    0  -0.670   0.8832  -1.5419  -0.1857
 C5R  C19  C  CH2    0  -0.399   0.2894   0.1689  -1.9768
 C5R  C18  C  CH2    0  -0.446  -0.7018  -0.6056  -2.8278
 C5R  C17  C  CH2    0  -0.417  -2.1280  -0.4192  -2.3302
 C5R  C5   C  CT     0  -0.129  -2.3011  -0.8813  -0.8737
 C5R  C20  C  CH3    0  -0.664  -2.2405  -2.4208  -0.8412
 C5R  C4   C  CH1    0  -0.168  -1.2507  -0.1419   0.0009
 C5R  C16  C  CH2    0  -0.446  -1.4421  -0.5197   1.4677
 C5R  C15  C  CH2    0  -0.505  -2.7518   0.0684   1.9613
 C5R  C14  C  CR6    0   0.076  -3.8872  -0.1014   0.9852
 C5R  H1   H  HNH1   0   0.381   2.7057   0.2539  -0.6006
 C5R  H2   H  HCR6   0   0.239  -4.6975  -0.9251  -2.1896
 C5R  H3   H  HCR6   0   0.235  -6.9208  -0.4093  -1.3937
 C5R  H4   H  HCH1   0   0.236  -7.5535   0.7100   2.1850
 C5R  H5   H  HCH3   0   0.218  -8.4667   1.3858  -0.6528
 C5R  H6   H  HCH3   0   0.228  -9.2396   1.8900   0.8466
 C5R  H7   H  HCH3   0   0.229  -7.6304   2.4889   0.4396
 C5R  H8   H  HCH3   0   0.230  -8.1954  -1.6306   1.6364
 C5R  H9   H  HCH3   0   0.228  -9.5726  -0.5330   1.5338
 C5R  H10  H  HCH3   0   0.218  -8.7950  -1.1063   0.0626
 C5R  H11  H  HCR6   0   0.231  -5.3154   0.4941   2.4606
 C5R  H12  H  HNR5   0   0.407   6.0860  -1.8104   2.7799
 C5R  H14  H  HCH1   0   0.225   3.0806   2.1318   1.5466
 C5R  H15  H  HCH2   0   0.244   4.7949   1.7524  -0.9365
 C5R  H16  H  HCH2   0   0.259   5.2551   2.4673   0.5896
 C5R  H17  H  HCR5   0   0.280   5.6826   0.6487   2.7345
 C5R  H18  H  HCR6   0   0.258   5.8493  -4.0266   1.0438
 C5R  H19  H  HCR6   0   0.248   5.1983  -4.5722  -1.2772
 C5R  H20  H  HCR6   0   0.246   4.4627  -2.8072  -2.8351
 C5R  H21  H  HCR6   0   0.245   4.3660  -0.4545  -2.1262
 C5R  H22  H  HCH3   0   0.241   0.8835  -1.7642   0.8821
 C5R  H23  H  HCH3   0   0.242   0.3690  -2.3586  -0.6847
 C5R  H24  H  HCH3   0   0.232   1.9210  -1.5854  -0.5202
 C5R  H25  H  HCH2   0   0.232   0.0958   1.2402  -2.0952
 C5R  H26  H  HCH2   0   0.219   1.3038   0.0057  -2.3513
 C5R  H27  H  HCH2   0   0.237  -0.6306  -0.2629  -3.8629
 C5R  H28  H  HCH2   0   0.219  -0.4385  -1.6666  -2.8483
 C5R  H29  H  HCH2   0   0.222  -2.4006   0.6394  -2.4101
 C5R  H30  H  HCH2   0   0.231  -2.8081  -0.9655  -2.9875
 C5R  H31  H  HCH3   0   0.236  -3.1256  -2.8279  -1.3332
 C5R  H32  H  HCH3   0   0.229  -1.3772  -2.8227  -1.3681
 C5R  H33  H  HCH3   0   0.233  -2.2249  -2.8162   0.1736
 C5R  H34  H  HCH1   0   0.225  -1.5374   0.9139  -0.0858
 C5R  H35  H  HCH2   0   0.222  -1.4418  -1.6043   1.5960
 C5R  H36  H  HCH2   0   0.239  -0.6280  -0.1411   2.0845
 C5R  H37  H  HCH2   0   0.242  -3.0328  -0.3587   2.9274
 C5R  H38  H  HCH2   0   0.241  -2.6067   1.1398   2.1383

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
 C5R  C11  C10  single    1.529  0.020  1.529
 C5R  C10  C12  single    1.529  0.020  1.529
 C5R  C10  C9   single    1.510  0.020  1.510
 C5R  C9   C13  aromatic  1.386  0.020  1.386
 C5R  C9   C8   aromatic  1.394  0.020  1.394
 C5R  C13  C14  aromatic  1.397  0.020  1.397
 C5R  C8   C7   aromatic  1.383  0.020  1.383
 C5R  C14  C15  single    1.507  0.020  1.507
 C5R  C14  C6   aromatic  1.397  0.020  1.397
 C5R  C15  C16  single    1.518  0.020  1.518
 C5R  C7   C6   aromatic  1.399  0.020  1.399
 C5R  C20  C5   single    1.541  0.020  1.541
 C5R  C6   C5   single    1.532  0.020  1.532
 C5R  C16  C4   single    1.527  0.020  1.527
 C5R  C5   C4   single    1.554  0.020  1.554
 C5R  C5   C17  single    1.538  0.020  1.538
 C5R  C4   C2   single    1.544  0.020  1.544
 C5R  C3   C2   single    1.535  0.020  1.535
 C5R  C17  C18  single    1.522  0.020  1.522
 C5R  C2   C1   single    1.545  0.020  1.545
 C5R  C2   C19  single    1.546  0.020  1.546
 C5R  O1   C1   double    1.226  0.020  1.226
 C5R  C1   N1   single    1.340  0.020  1.340
 C5R  C18  C19  single    1.519  0.020  1.519
 C5R  N1   C21  single    1.442  0.020  1.442
 C5R  O2   C22  deloc     1.242  0.020  1.242
 C5R  C22  C21  single    1.550  0.020  1.550
 C5R  C22  O3   deloc     1.248  0.020  1.248
 C5R  C21  C23  single    1.538  0.020  1.538
 C5R  C23  C24  single    1.494  0.020  1.494
 C5R  C24  C27  aromatic  1.367  0.020  1.367
 C5R  C24  C25  aromatic  1.434  0.020  1.434
 C5R  C27  N2   aromatic  1.367  0.020  1.367
 C5R  C25  C28  aromatic  1.401  0.020  1.401
 C5R  C25  C26  aromatic  1.413  0.020  1.413
 C5R  C28  C29  aromatic  1.381  0.020  1.381
 C5R  N2   C26  aromatic  1.363  0.020  1.363
 C5R  C26  C31  aromatic  1.394  0.020  1.394
 C5R  C29  C30  aromatic  1.405  0.020  1.405
 C5R  C31  C30  aromatic  1.382  0.020  1.382
 C5R  N1   H1   single    0.860  0.020  1.020
 C5R  C7   H2   single    0.930  0.020  1.080
 C5R  C8   H3   single    0.930  0.020  1.080
 C5R  C10  H4   single    0.970  0.020  1.090
 C5R  C11  H5   single    0.970  0.020  1.090
 C5R  C11  H6   single    0.970  0.020  1.090
 C5R  C11  H7   single    0.970  0.020  1.090
 C5R  C12  H8   single    0.970  0.020  1.090
 C5R  C12  H9   single    0.970  0.020  1.090
 C5R  C12  H10  single    0.970  0.020  1.090
 C5R  C13  H11  single    0.930  0.020  1.080
 C5R  N2   H12  single    0.860  0.020  1.020
 C5R  C21  H14  single    0.970  0.020  1.090
 C5R  C23  H15  single    0.970  0.020  1.090
 C5R  C23  H16  single    0.970  0.020  1.090
 C5R  C27  H17  single    0.930  0.020  1.080
 C5R  C31  H18  single    0.930  0.020  1.080
 C5R  C30  H19  single    0.930  0.020  1.080
 C5R  C29  H20  single    0.930  0.020  1.080
 C5R  C28  H21  single    0.930  0.020  1.080
 C5R  C3   H22  single    0.970  0.020  1.090
 C5R  C3   H23  single    0.970  0.020  1.090
 C5R  C3   H24  single    0.970  0.020  1.090
 C5R  C19  H25  single    0.970  0.020  1.090
 C5R  C19  H26  single    0.970  0.020  1.090
 C5R  C18  H27  single    0.970  0.020  1.090
 C5R  C18  H28  single    0.970  0.020  1.090
 C5R  C17  H29  single    0.970  0.020  1.090
 C5R  C17  H30  single    0.970  0.020  1.090
 C5R  C20  H31  single    0.970  0.020  1.090
 C5R  C20  H32  single    0.970  0.020  1.090
 C5R  C20  H33  single    0.970  0.020  1.090
 C5R  C4   H34  single    0.970  0.020  1.090
 C5R  C16  H35  single    0.970  0.020  1.090
 C5R  C16  H36  single    0.970  0.020  1.090
 C5R  C15  H37  single    0.970  0.020  1.090
 C5R  C15  H38  single    0.970  0.020  1.090

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
 C5R  H1   N1   C1   118.27  3.000
 C5R  H1   N1   C21  118.08  3.000
 C5R  C1   N1   C21  122.12  3.000
 C5R  C14  C6   C5   122.19  3.000
 C5R  C5   C6   C7   120.22  3.000
 C5R  C14  C6   C7   117.54  3.000
 C5R  H2   C7   C8   118.00  3.000
 C5R  H2   C7   C6   119.74  3.000
 C5R  C8   C7   C6   122.26  3.000
 C5R  H3   C8   C9   120.49  3.000
 C5R  H3   C8   C7   118.99  3.000
 C5R  C9   C8   C7   120.52  3.000
 C5R  C13  C9   C10  120.77  3.000
 C5R  C13  C9   C8   117.27  3.000
 C5R  C10  C9   C8   121.96  3.000
 C5R  H4   C10  C12  107.50  3.000
 C5R  H4   C10  C11  107.53  3.000
 C5R  C12  C10  C11  110.79  3.000
 C5R  H4   C10  C9   107.11  3.000
 C5R  C12  C10  C9   111.98  3.000
 C5R  C11  C10  C9   111.66  3.000
 C5R  H7   C11  H6   107.95  3.000
 C5R  H7   C11  H5   107.80  3.000
 C5R  H6   C11  H5   107.51  3.000
 C5R  H7   C11  C10  111.47  3.000
 C5R  H6   C11  C10  110.44  3.000
 C5R  H5   C11  C10  111.51  3.000
 C5R  H10  C12  H9   107.44  3.000
 C5R  H10  C12  H8   107.83  3.000
 C5R  H9   C12  H8   107.86  3.000
 C5R  H10  C12  C10  111.58  3.000
 C5R  H9   C12  C10  110.44  3.000
 C5R  H8   C12  C10  111.51  3.000
 C5R  H11  C13  C14  118.33  3.000
 C5R  H11  C13  C9   118.78  3.000
 C5R  C14  C13  C9   122.89  3.000
 C5R  H12  N2   C26  125.72  3.000
 C5R  H12  N2   C27  124.90  3.000
 C5R  C26  N2   C27  109.36  3.000
 C5R  C21  C22  O2   117.60  3.000
 C5R  C21  C22  O3   114.87  3.000
 C5R  O2   C22  O3   127.46  3.000
 C5R  H14  C21  C23  107.80  3.000
 C5R  H14  C21  C22  108.80  3.000
 C5R  C23  C21  C22  108.76  3.000
 C5R  H14  C21  N1   108.67  3.000
 C5R  C23  C21  N1   109.66  3.000
 C5R  C22  C21  N1   113.03  3.000
 C5R  H16  C23  H15  106.13  3.000
 C5R  H16  C23  C24  110.47  3.000
 C5R  H15  C23  C24  109.52  3.000
 C5R  H16  C23  C21  107.51  3.000
 C5R  H15  C23  C21  109.08  3.000
 C5R  C24  C23  C21  113.82  3.000
 C5R  C25  C24  C27  105.91  3.000
 C5R  C25  C24  C23  126.63  3.000
 C5R  C27  C24  C23  127.37  3.000
 C5R  H17  C27  C24  129.27  3.000
 C5R  H17  C27  N2   120.47  3.000
 C5R  C24  C27  N2   110.25  3.000
 C5R  C25  C26  C31  122.15  3.000
 C5R  C31  C26  N2   130.63  3.000
 C5R  C25  C26  N2   107.22  3.000
 C5R  H18  C31  C30  121.09  3.000
 C5R  H18  C31  C26  121.35  3.000
 C5R  C30  C31  C26  117.56  3.000
 C5R  H19  C30  C29  119.38  3.000
 C5R  H19  C30  C31  119.32  3.000
 C5R  C29  C30  C31  121.29  3.000
 C5R  H20  C29  C28  119.67  3.000
 C5R  H20  C29  C30  119.37  3.000
 C5R  C28  C29  C30  120.96  3.000
 C5R  H21  C28  C25  120.91  3.000
 C5R  H21  C28  C29  119.98  3.000
 C5R  C25  C28  C29  119.11  3.000
 C5R  C28  C25  C26  118.92  3.000
 C5R  C26  C25  C24  107.25  3.000
 C5R  C28  C25  C24  133.83  3.000
 C5R  C2   C1   O1   123.51  3.000
 C5R  O1   C1   N1   121.19  3.000
 C5R  C2   C1   N1   115.28  3.000
 C5R  C4   C2   C19  109.65  3.000
 C5R  C19  C2   C3   111.49  3.000
 C5R  C4   C2   C3   112.39  3.000
 C5R  C19  C2   C1   104.95  3.000
 C5R  C3   C2   C1   109.58  3.000
 C5R  C4   C2   C1   108.48  3.000
 C5R  H24  C3   H23  106.22  3.000
 C5R  H24  C3   H22  106.96  3.000
 C5R  H23  C3   H22  107.25  3.000
 C5R  H24  C3   C2   112.94  3.000
 C5R  H23  C3   C2   111.78  3.000
 C5R  H22  C3   C2   111.34  3.000
 C5R  H26  C19  H25  105.84  3.000
 C5R  H26  C19  C18  109.71  3.000
 C5R  H25  C19  C18  108.83  3.000
 C5R  H26  C19  C2   109.96  3.000
 C5R  H25  C19  C2   108.85  3.000
 C5R  C18  C19  C2   113.35  3.000
 C5R  H28  C18  H27  105.72  3.000
 C5R  H28  C18  C17  110.53  3.000
 C5R  H27  C18  C17  109.41  3.000
 C5R  H28  C18  C19  110.37  3.000
 C5R  H27  C18  C19  109.17  3.000
 C5R  C17  C18  C19  111.46  3.000
 C5R  H30  C17  H29  106.52  3.000
 C5R  H30  C17  C5   110.46  3.000
 C5R  H29  C17  C5   109.35  3.000
 C5R  H30  C17  C18  108.99  3.000
 C5R  H29  C17  C18  109.12  3.000
 C5R  C5   C17  C18  112.23  3.000
 C5R  C4   C5   C20  115.91  3.000
 C5R  C4   C5   C17  108.30  3.000
 C5R  C20  C5   C17  108.41  3.000
 C5R  C17  C5   C6   111.01  3.000
 C5R  C4   C5   C6   107.23  3.000
 C5R  C20  C5   C6   105.98  3.000
 C5R  H33  C20  H32  107.80  3.000
 C5R  H33  C20  H31  107.23  3.000
 C5R  H32  C20  H31  106.69  3.000
 C5R  H33  C20  C5   112.51  3.000
 C5R  H32  C20  C5   112.95  3.000
 C5R  H31  C20  C5   109.35  3.000
 C5R  H34  C4   C16  106.33  3.000
 C5R  H34  C4   C5   103.70  3.000
 C5R  C16  C4   C5   109.77  3.000
 C5R  H34  C4   C2   104.67  3.000
 C5R  C5   C4   C2   117.08  3.000
 C5R  C16  C4   C2   114.04  3.000
 C5R  H36  C16  H35  106.16  3.000
 C5R  H36  C16  C15  109.02  3.000
 C5R  H35  C16  C15  110.29  3.000
 C5R  H36  C16  C4   111.37  3.000
 C5R  H35  C16  C4   111.02  3.000
 C5R  C15  C16  C4   108.95  3.000
 C5R  H38  C15  H37  105.86  3.000
 C5R  H38  C15  C14  108.34  3.000
 C5R  H37  C15  C14  109.56  3.000
 C5R  H38  C15  C16  108.49  3.000
 C5R  H37  C15  C16  110.97  3.000
 C5R  C14  C15  C16  113.31  3.000
 C5R  C15  C14  C13  117.99  3.000
 C5R  C15  C14  C6   122.48  3.000
 C5R  C13  C14  C6   119.52  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
 C5R  CONST_01  C9   C13  C14  C6     0.00   0.0  0
 C5R  CONST_02  C9   C8   C7   C6     0.00   0.0  0
 C5R  CONST_03  C13  C9   C8   C7     0.00   0.0  0
 C5R  CONST_04  C13  C14  C6   C7     0.00   0.0  0
 C5R  CONST_05  C14  C13  C9   C8     0.00   0.0  0
 C5R  CONST_06  C14  C6   C7   C8     0.00   0.0  0
 C5R  CONST_07  C25  C24  C27  N2     0.00   0.0  0
 C5R  CONST_08  C24  C25  C26  N2     0.00   0.0  0
 C5R  CONST_09  C28  C25  C26  N2   180.00   0.0  0
 C5R  CONST_10  C30  C31  C26  N2   180.00   0.0  0
 C5R  CONST_11  C26  N2   C27  C24    0.00   0.0  0
 C5R  CONST_12  C29  C28  C25  C24  180.00   0.0  0
 C5R  CONST_13  C31  C26  C25  C24  180.00   0.0  0
 C5R  CONST_14  C28  C25  C24  C27  180.00   0.0  0
 C5R  CONST_15  C26  C25  C24  C27    0.00   0.0  0
 C5R  CONST_16  C25  C26  N2   C27    0.00   0.0  0
 C5R  CONST_17  C31  C26  N2   C27  180.00   0.0  0
 C5R  CONST_18  C29  C28  C25  C26    0.00   0.0  0
 C5R  CONST_19  C29  C30  C31  C26    0.00   0.0  0
 C5R  CONST_20  C28  C25  C26  C31    0.00   0.0  0
 C5R  CONST_21  C28  C29  C30  C31    0.00   0.0  0
 C5R  CONST_22  C25  C28  C29  C30    0.00   0.0  0
 C5R  CONST_23  C25  C26  C31  C30    0.00   0.0  0
 C5R  CONST_24  C10  C9   C8   C7   180.00   0.0  0
 C5R  CONST_25  C14  C13  C9   C10  180.00   0.0  0
 C5R  CONST_26  C23  C24  C27  N2   180.00   0.0  0
 C5R  CONST_27  C28  C25  C24  C23    0.00   0.0  0
 C5R  CONST_28  C26  C25  C24  C23  180.00   0.0  0
 C5R  CONST_29  H11  C13  C14  C6   180.00   0.0  0
 C5R  CONST_30  H3   C8   C7   C6   180.00   0.0  0
 C5R  CONST_31  H2   C7   C8   C9   180.00   0.0  0
 C5R  CONST_32  H18  C31  C26  N2     0.00   0.0  0
 C5R  CONST_33  H12  N2   C27  C24  180.00   0.0  0
 C5R  CONST_34  H21  C28  C25  C24    0.00   0.0  0
 C5R  CONST_35  H17  C27  N2   C26  180.00   0.0  0
 C5R  CONST_36  H19  C30  C31  C26  180.00   0.0  0
 C5R  CONST_37  H20  C29  C30  C31  180.00   0.0  0
 C5R  CONST_38  C2   C1   N1   C21  180.00   0.0  0
 C5R  CONST_39  H1   N1   C1   C2     0.00   0.0  0
 C5R  CONST_40  O1   C1   N1   C21    0.00   0.0  0
 C5R  Var_01    C16  C15  C14  C6   -12.58  30.0  1
 C5R  Var_02    C17  C18  C19  C2    55.99  30.0  1
 C5R  Var_03    C5   C17  C18  C19  -59.10  30.0  1
 C5R  Var_04    C14  C15  C16  C4    43.65  30.0  1
 C5R  Var_05    C11  C10  C9   C8   -62.66  30.0  2
 C5R  Var_06    C27  C24  C23  C21  -84.22  30.0  2
 C5R  Var_07    H5   C11  C10  C9    65.11  30.0  3
 C5R  Var_08    H8   C12  C10  C9    56.35  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
 C5R  chir_01  C21  N1   C22  C23  positiv
 C5R  chir_02  C2   C4   C1   C19  positiv
 C5R  chir_03  C5   C4   C6   C17  negativ
 C5R  chir_04  C4   C16  C5   C2   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
 C5R  plan-1  N2   0.020
 C5R  plan-1  C23  0.020
 C5R  plan-1  C24  0.020
 C5R  plan-1  C27  0.020
 C5R  plan-1  C26  0.020
 C5R  plan-1  C31  0.020
 C5R  plan-1  C30  0.020
 C5R  plan-1  C29  0.020
 C5R  plan-1  C28  0.020
 C5R  plan-1  C25  0.020
 C5R  plan-1  H12  0.020
 C5R  plan-1  H17  0.020
 C5R  plan-1  H18  0.020
 C5R  plan-1  H19  0.020
 C5R  plan-1  H20  0.020
 C5R  plan-1  H21  0.020
 C5R  plan-2  C6   0.020
 C5R  plan-2  C7   0.020
 C5R  plan-2  C8   0.020
 C5R  plan-2  C9   0.020
 C5R  plan-2  C10  0.020
 C5R  plan-2  C13  0.020
 C5R  plan-2  C5   0.020
 C5R  plan-2  C15  0.020
 C5R  plan-2  C14  0.020
 C5R  plan-2  H2   0.020
 C5R  plan-2  H3   0.020
 C5R  plan-2  H11  0.020
 C5R  plan-3  N1   0.020
 C5R  plan-3  C21  0.020
 C5R  plan-3  C1   0.020
 C5R  plan-3  O1   0.020
 C5R  plan-3  C2   0.020
 C5R  plan-3  H1   0.020
 C5R  plan-4  O3   0.020
 C5R  plan-4  C22  0.020
 C5R  plan-4  O2   0.020
 C5R  plan-4  C21  0.020

