# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 18:58:42 2021
#   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  74  36  .  2022-03-15  2022-11-17
;
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  -0.637   1.3970  -7.7840  28.8134
 C5R  C6   C  CR6   0   0.131   2.2154  -4.0483  25.4932
 C5R  C7   C  CR16  0  -0.296   2.3294  -2.6642  25.3317
 C5R  C8   C  CR16  0  -0.322   1.4434  -1.9383  24.5571
 C5R  C9   C  CR6   0   0.178   0.3943  -2.5743  23.8933
 C5R  C10  C  CH1   0  -0.326  -0.5892  -1.8013  23.0459
 C5R  C11  C  CH3   0  -0.649   0.1150  -0.9615  21.9810
 C5R  C12  C  CH3   0  -0.642  -1.4964  -0.9340  23.9199
 C5R  C13  C  CR16  0  -0.385   0.2803  -3.9460  24.0529
 C5R  N2   N  NR15  0  -0.685   1.1697  -6.1587  32.8500
 C5R  O3   O  OH1   0  -0.588  -1.9322  -8.9849  29.2094
 C5R  C22  C  C     0   0.557  -0.9672  -8.0928  29.0471
 C5R  O2   O  O     0  -0.428  -1.1580  -6.9356  28.7746
 C5R  C21  C  CH1   0  -0.197   0.3978  -8.7129  29.2618
 C5R  C23  C  CH2   0  -0.545   0.5998  -9.1251  30.7382
 C5R  C24  C  CR5   0  -0.007   0.5550  -7.9695  31.6800
 C5R  C27  C  CR15  0  -0.072   1.5964  -7.1462  32.0099
 C5R  C26  C  CR56  0   0.351  -0.1625  -6.3169  33.0940
 C5R  C31  C  CR16  0  -0.306  -1.0298  -5.5691  33.8895
 C5R  C30  C  CR16  0  -0.284  -2.3462  -5.9815  33.9592
 C5R  C29  C  CR16  0  -0.269  -2.7926  -7.1146  33.2586
 C5R  C28  C  CR16  0  -0.370  -1.9305  -7.8510  32.4703
 C5R  C25  C  CR56  0   0.032  -0.5911  -7.4534  32.3716
 C5R  C1   C  C     0   0.602   2.5526  -8.1640  28.2338
 C5R  O1   O  O     0  -0.483   2.8406  -9.3462  28.1142
 C5R  C2   C  CT    0  -0.232   3.4678  -7.0271  27.7271
 C5R  C3   C  CH3   0  -0.660   4.6986  -7.6760  27.0919
 C5R  C19  C  CH2   0  -0.415   3.8885  -6.1528  28.9255
 C5R  C18  C  CH2   0  -0.444   4.5629  -4.8579  28.4937
 C5R  C17  C  CH2   0  -0.419   3.6734  -4.0426  27.5628
 C5R  C5   C  CT    0  -0.131   3.2724  -4.8148  26.2931
 C5R  C20  C  CH3   0  -0.656   4.4892  -4.9387  25.3607
 C5R  C4   C  CH1   0  -0.205   2.6397  -6.1578  26.7413
 C5R  C16  C  CH2   0  -0.451   2.1047  -6.9311  25.5417
 C5R  C15  C  CH2   0  -0.504   0.9263  -6.1766  24.9513
 C5R  C14  C  CR6   0   0.077   1.1655  -4.6932  24.8339
 C5R  H1   H  HNH1  0   0.398   1.1912  -6.8060  28.9335
 C5R  H2   H  HCR6  0   0.240   3.1373  -2.1288  25.8149
 C5R  H3   H  HCR6  0   0.237   1.5816  -0.8670  24.4656
 C5R  H4   H  HCH1  0   0.236  -1.2223  -2.5304  22.5300
 C5R  H5   H  HCH3  0   0.231   0.7386  -1.5807  21.3354
 C5R  H6   H  HCH3  0   0.229  -0.6134  -0.4486  21.3510
 C5R  H7   H  HCH3  0   0.219   0.7536  -0.1985  22.4303
 C5R  H8   H  HCH3  0   0.229  -2.0464  -1.5394  24.6414
 C5R  H9   H  HCH3  0   0.219  -0.9192  -0.1929  24.4765
 C5R  H10  H  HCH3  0   0.227  -2.2245  -0.3971  23.3094
 C5R  H11  H  HCR6  0   0.232  -0.5270  -4.4687  23.5482
 C5R  H12  H  HNR5  0   0.409   1.7577  -5.4437  33.2437
 C5R  H13  H  HOH1  0   0.487  -2.8000  -8.5668  29.1020
 C5R  H14  H  HCH1  0   0.301   0.4560  -9.6151  28.6479
 C5R  H15  H  HCH2  0   0.262  -0.1470  -9.8755  31.0059
 C5R  H16  H  HCH2  0   0.271   1.5674  -9.6275  30.7902
 C5R  H17  H  HCR5  0   0.281   2.6310  -7.1980  31.7084
 C5R  H18  H  HCR6  0   0.259  -0.6846  -4.6989  34.4336
 C5R  H19  H  HCR6  0   0.249  -3.0454  -5.4253  34.5700
 C5R  H20  H  HCR6  0   0.245  -3.8296  -7.4132  33.3421
 C5R  H21  H  HCR6  0   0.238  -2.2885  -8.7267  31.9439
 C5R  H22  H  HCH3  0   0.238   5.1127  -8.4418  27.7458
 C5R  H23  H  HCH3  0   0.235   4.4693  -8.1446  26.1349
 C5R  H24  H  HCH3  0   0.233   5.4862  -6.9489  26.9199
 C5R  H25  H  HCH2  0   0.220   3.0120  -5.8836  29.5225
 C5R  H26  H  HCH2  0   0.242   4.5455  -6.7253  29.5872
 C5R  H27  H  HCH2  0   0.223   5.5263  -5.0644  28.0207
 C5R  H28  H  HCH2  0   0.242   4.7925  -4.2652  29.3823
 C5R  H29  H  HCH2  0   0.236   4.1876  -3.1160  27.2999
 C5R  H30  H  HCH2  0   0.225   2.7656  -3.7493  28.1021
 C5R  H31  H  HCH3  0   0.232   5.3585  -5.3741  25.8451
 C5R  H32  H  HCH3  0   0.233   4.2639  -5.5324  24.4754
 C5R  H33  H  HCH3  0   0.237   4.7843  -3.9473  25.0137
 C5R  H34  H  HCH1  0   0.219   1.7581  -5.8316  27.3103
 C5R  H35  H  HCH2  0   0.245   1.7754  -7.9327  25.8267
 C5R  H36  H  HCH2  0   0.234   2.8858  -7.0745  24.7915
 C5R  H37  H  HCH2  0   0.242   0.0543  -6.3367  25.5955
 C5R  H38  H  HCH2  0   0.248   0.6565  -6.5848  23.9744

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    1.528  0.020  1.528
 C5R  C10  C12  single    1.529  0.020  1.529
 C5R  C10  C9   single    1.511  0.020  1.511
 C5R  C9   C13  aromatic  1.386  0.020  1.386
 C5R  C9   C8   aromatic  1.395  0.020  1.395
 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    1.519  0.020  1.519
 C5R  C7   C6   aromatic  1.398  0.020  1.398
 C5R  C20  C5   single    1.538  0.020  1.538
 C5R  C6   C5   single    1.531  0.020  1.531
 C5R  C16  C4   single    1.524  0.020  1.524
 C5R  C5   C4   single    1.551  0.020  1.551
 C5R  C5   C17  single    1.539  0.020  1.539
 C5R  C4   C2   single    1.554  0.020  1.554
 C5R  C3   C2   single    1.530  0.020  1.530
 C5R  C17  C18  single    1.524  0.020  1.524
 C5R  C2   C1   single    1.545  0.020  1.545
 C5R  C2   C19  single    1.542  0.020  1.542
 C5R  O1   C1   double    1.223  0.020  1.223
 C5R  C1   N1   single    1.347  0.020  1.347
 C5R  C18  C19  single    1.522  0.020  1.522
 C5R  N1   C21  single    1.436  0.020  1.436
 C5R  O2   C22  double    1.204  0.020  1.204
 C5R  C22  C21  single    1.515  0.020  1.515
 C5R  C22  O3   single    1.324  0.020  1.324
 C5R  C21  C23  single    1.546  0.020  1.546
 C5R  C23  C24  single    1.491  0.020  1.491
 C5R  C24  C27  aromatic  1.368  0.020  1.368
 C5R  C24  C25  aromatic  1.435  0.020  1.435
 C5R  C27  N2   aromatic  1.365  0.020  1.365
 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  1.364  0.020  1.364
 C5R  C26  C31  aromatic  1.394  0.020  1.394
 C5R  C29  C30  aromatic  1.405  0.020  1.405
 C5R  C31  C30  aromatic  1.381  0.020  1.381
 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  O3   H13  single    0.850  0.020  0.980
 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   120.05  3.000
 C5R  H1   N1   C21  116.67  3.000
 C5R  C1   N1   C21  123.27  3.000
 C5R  C14  C6   C5   122.28  3.000
 C5R  C5   C6   C7   119.97  3.000
 C5R  C14  C6   C7   117.62  3.000
 C5R  H2   C7   C8   117.93  3.000
 C5R  H2   C7   C6   119.92  3.000
 C5R  C8   C7   C6   122.15  3.000
 C5R  H3   C8   C9   120.42  3.000
 C5R  H3   C8   C7   118.97  3.000
 C5R  C9   C8   C7   120.61  3.000
 C5R  C13  C9   C10  121.16  3.000
 C5R  C13  C9   C8   117.28  3.000
 C5R  C10  C9   C8   121.55  3.000
 C5R  H4   C10  C12  107.69  3.000
 C5R  H4   C10  C11  107.70  3.000
 C5R  C12  C10  C11  111.09  3.000
 C5R  H4   C10  C9   107.46  3.000
 C5R  C12  C10  C9   110.84  3.000
 C5R  C11  C10  C9   111.84  3.000
 C5R  H7   C11  H6   107.44  3.000
 C5R  H7   C11  H5   107.81  3.000
 C5R  H6   C11  H5   107.87  3.000
 C5R  H7   C11  C10  111.52  3.000
 C5R  H6   C11  C10  110.68  3.000
 C5R  H5   C11  C10  111.35  3.000
 C5R  H10  C12  H9   107.69  3.000
 C5R  H10  C12  H8   107.86  3.000
 C5R  H9   C12  H8   107.83  3.000
 C5R  H10  C12  C10  110.80  3.000
 C5R  H9   C12  C10  111.26  3.000
 C5R  H8   C12  C10  111.24  3.000
 C5R  H11  C13  C14  118.25  3.000
 C5R  H11  C13  C9   118.95  3.000
 C5R  C14  C13  C9   122.80  3.000
 C5R  H12  N2   C26  125.69  3.000
 C5R  H12  N2   C27  124.92  3.000
 C5R  C26  N2   C27  109.37  3.000
 C5R  H13  O3   C22  110.38  3.000
 C5R  C21  C22  O2   124.64  3.000
 C5R  C21  C22  O3   111.32  3.000
 C5R  O2   C22  O3   124.04  3.000
 C5R  H14  C21  C23  108.02  3.000
 C5R  H14  C21  C22  107.85  3.000
 C5R  C23  C21  C22  111.24  3.000
 C5R  H14  C21  N1   108.75  3.000
 C5R  C23  C21  N1   112.31  3.000
 C5R  C22  C21  N1   108.54  3.000
 C5R  H16  C23  H15  106.16  3.000
 C5R  H16  C23  C24  110.68  3.000
 C5R  H15  C23  C24  110.92  3.000
 C5R  H16  C23  C21  106.51  3.000
 C5R  H15  C23  C21  109.14  3.000
 C5R  C24  C23  C21  113.11  3.000
 C5R  C25  C24  C27  105.99  3.000
 C5R  C25  C24  C23  127.38  3.000
 C5R  C27  C24  C23  126.57  3.000
 C5R  H17  C27  C24  129.33  3.000
 C5R  H17  C27  N2   120.43  3.000
 C5R  C24  C27  N2   110.24  3.000
 C5R  C25  C26  C31  122.29  3.000
 C5R  C31  C26  N2   130.36  3.000
 C5R  C25  C26  N2   107.35  3.000
 C5R  H18  C31  C30  121.22  3.000
 C5R  H18  C31  C26  121.29  3.000
 C5R  C30  C31  C26  117.49  3.000
 C5R  H19  C30  C29  119.38  3.000
 C5R  H19  C30  C31  119.40  3.000
 C5R  C29  C30  C31  121.22  3.000
 C5R  H20  C29  C28  119.67  3.000
 C5R  H20  C29  C30  119.24  3.000
 C5R  C28  C29  C30  121.09  3.000
 C5R  H21  C28  C25  120.77  3.000
 C5R  H21  C28  C29  120.17  3.000
 C5R  C25  C28  C29  119.06  3.000
 C5R  C28  C25  C26  118.84  3.000
 C5R  C26  C25  C24  107.06  3.000
 C5R  C28  C25  C24  134.09  3.000
 C5R  C2   C1   O1   122.68  3.000
 C5R  O1   C1   N1   121.12  3.000
 C5R  C2   C1   N1   116.20  3.000
 C5R  C4   C2   C19  108.74  3.000
 C5R  C19  C2   C3   110.11  3.000
 C5R  C4   C2   C3   113.76  3.000
 C5R  C19  C2   C1   108.91  3.000
 C5R  C3   C2   C1   107.50  3.000
 C5R  C4   C2   C1   107.70  3.000
 C5R  H24  C3   H23  107.55  3.000
 C5R  H24  C3   H22  106.88  3.000
 C5R  H23  C3   H22  107.76  3.000
 C5R  H24  C3   C2   111.43  3.000
 C5R  H23  C3   C2   112.19  3.000
 C5R  H22  C3   C2   110.79  3.000
 C5R  H26  C19  H25  106.25  3.000
 C5R  H26  C19  C18  110.52  3.000
 C5R  H25  C19  C18  107.48  3.000
 C5R  H26  C19  C2   109.70  3.000
 C5R  H25  C19  C2   110.18  3.000
 C5R  C18  C19  C2   112.50  3.000
 C5R  H28  C18  H27  105.62  3.000
 C5R  H28  C18  C17  109.22  3.000
 C5R  H27  C18  C17  110.56  3.000
 C5R  H28  C18  C19  108.89  3.000
 C5R  H27  C18  C19  110.64  3.000
 C5R  C17  C18  C19  111.70  3.000
 C5R  H30  C17  H29  106.35  3.000
 C5R  H30  C17  C5   108.93  3.000
 C5R  H29  C17  C5   110.47  3.000
 C5R  H30  C17  C18  109.03  3.000
 C5R  H29  C17  C18  109.04  3.000
 C5R  C5   C17  C18  112.80  3.000
 C5R  C4   C5   C20  115.36  3.000
 C5R  C4   C5   C17  107.60  3.000
 C5R  C20  C5   C17  109.53  3.000
 C5R  C17  C5   C6   111.08  3.000
 C5R  C4   C5   C6   107.63  3.000
 C5R  C20  C5   C6   105.65  3.000
 C5R  H33  C20  H32  107.02  3.000
 C5R  H33  C20  H31  106.83  3.000
 C5R  H32  C20  H31  108.02  3.000
 C5R  H33  C20  C5   109.49  3.000
 C5R  H32  C20  C5   111.90  3.000
 C5R  H31  C20  C5   113.27  3.000
 C5R  H34  C4   C16  106.06  3.000
 C5R  H34  C4   C5   102.71  3.000
 C5R  C16  C4   C5   110.80  3.000
 C5R  H34  C4   C2   105.38  3.000
 C5R  C5   C4   C2   116.78  3.000
 C5R  C16  C4   C2   113.74  3.000
 C5R  H36  C16  H35  105.93  3.000
 C5R  H36  C16  C15  110.67  3.000
 C5R  H35  C16  C15  108.85  3.000
 C5R  H36  C16  C4   110.86  3.000
 C5R  H35  C16  C4   111.45  3.000
 C5R  C15  C16  C4   109.04  3.000
 C5R  H38  C15  H37  105.94  3.000
 C5R  H38  C15  C14  109.71  3.000
 C5R  H37  C15  C14  108.41  3.000
 C5R  H38  C15  C16  110.71  3.000
 C5R  H37  C15  C16  108.44  3.000
 C5R  C14  C15  C16  113.34  3.000
 C5R  C15  C14  C13  118.00  3.000
 C5R  C15  C14  C6   122.46  3.000
 C5R  C13  C14  C6   119.53  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  CONST_41  H13  O3   C22  O2     0.00   0.0  0
 C5R  Var_01    C16  C15  C14  C6   -14.61  30.0  1
 C5R  Var_02    C17  C18  C19  C2    56.63  30.0  1
 C5R  Var_03    C5   C17  C18  C19  -58.19  30.0  1
 C5R  Var_04    C14  C15  C16  C4    44.13  30.0  1
 C5R  Var_05    C11  C10  C9   C8    54.43  30.0  2
 C5R  Var_06    C27  C24  C23  C21  -84.99  30.0  2
 C5R  Var_07    H5   C11  C10  C9    57.37  30.0  3
 C5R  Var_08    H8   C12  C10  C9   -58.46  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
 C5R  plan-4  H13  0.020

