# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 18:56:07 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3
#
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
 I63  I63  '{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid'  ligand  82  42  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I63
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
 I63  O42  O  OC    -1  -0.622   3.6405  -7.7788  -1.2948
 I63  C40  C  C      0   0.382   2.8409  -6.9222  -1.7198
 I63  O41  O  O      0  -0.593   2.2750  -6.8849  -2.8218
 I63  C39  C  CH2    0  -0.329   2.5639  -5.7912  -0.7154
 I63  O38  O  O2     0  -0.465   1.6321  -4.8684  -1.2438
 I63  C26  C  CR6    0   0.404   1.3270  -3.7726  -0.5279
 I63  C25  C  CR16   0  -0.433   0.4484  -2.8691  -1.1358
 I63  C27  C  CR16   0  -0.397   1.8234  -3.4864   0.7409
 I63  C28  C  CR16   0  -0.219   1.4359  -2.3103   1.3778
 I63  C29  C  CR16   0  -0.304   0.5650  -1.4219   0.7785
 I63  C24  C  CR6    0   0.167   0.0680  -1.7051  -0.4940
 I63  C15  C  CH1    0  -0.056  -0.8980  -0.7674  -1.1693
 I63  C16  C  CH2    0  -0.438  -2.2142  -0.6506  -0.4174
 I63  C17  C  CH2    0  -0.518  -3.2487   0.2193  -1.1341
 I63  C18  C  C      0   0.131  -4.5612   0.2303  -0.4019
 I63  C23  C  C1     0  -0.333  -5.5787  -0.6426  -0.7378
 I63  C22  C  C1     0  -0.369  -6.7760  -0.6571  -0.0219
 I63  C21  C  C      0   0.291  -6.9687   0.2039   1.0442
 I63  O34  O  O2     0  -0.466  -8.0847   0.2713   1.7978
 I63  C35  C  CH3    0  -0.436  -9.1392  -0.6185   1.4977
 I63  C20  C  C      0   0.325  -5.9378   1.0995   1.3977
 I63  O36  O  O2     0  -0.466  -6.2031   1.9040   2.4454
 I63  C37  C  CH3    0  -0.436  -5.2084   2.8212   2.8502
 I63  C19  C  C1     0  -0.439  -4.7564   1.1018   0.6756
 I63  O1   O  O2     0  -0.466  -0.3299   0.5521  -1.2313
 I63  C1   C  C      0   0.623   0.4587   0.8733  -2.2479
 I63  O2   O  O      0  -0.436   0.6487   0.1881  -3.2173
 I63  C2   C  CH1    0  -0.240   0.9602   2.2999  -2.0967
 I63  N7   N  NT     0  -0.442   1.5599   2.5432  -0.7907
 I63  C6   C  CH2    0  -0.344   1.7530   3.9626  -0.5162
 I63  C5   C  CH2    0  -0.436   2.6597   4.5754  -1.5800
 I63  C4   C  CH2    0  -0.450   2.1696   4.2663  -2.9924
 I63  C3   C  CH2    0  -0.423   1.8917   2.7773  -3.2003
 I63  C8   C  C      0   0.498   2.3394   1.5854  -0.2581
 I63  O3   O  O      0  -0.448   2.5404   0.5045  -0.7852
 I63  C9   C  C      0   0.351   2.8522   1.7973   1.1693
 I63  O4   O  O      0  -0.367   2.0176   1.9410   2.0296
 I63  C10  C  CT     0  -0.205   4.3404   1.6670   1.4554
 I63  C13  C  CH3    0  -0.647   4.6083   0.1704   1.7008
 I63  C14  C  CH3    0  -0.690   5.1630   2.1667   0.2661
 I63  C11  C  CH2    0  -0.402   4.6571   2.4883   2.7203
 I63  C12  C  CH3    0  -0.678   6.1186   2.4749   3.1490
 I63  H2   H  HCH2   0   0.225   2.1908  -6.2260   0.2201
 I63  H3   H  HCH2   0   0.226   3.5111  -5.2910  -0.4774
 I63  H4   H  HCR6   0   0.251   0.0705  -3.0900  -2.1279
 I63  H5   H  HCR6   0   0.273   2.5069  -4.1554   1.2451
 I63  H6   H  HCR6   0   0.249   1.8342  -2.0918   2.3604
 I63  H7   H  HCR6   0   0.238   0.2893  -0.5075   1.2878
 I63  H8   H  HCH1   0   0.258  -1.0992  -1.1223  -2.1839
 I63  H9   H  HCH2   0   0.253  -2.6125  -1.6619  -0.3009
 I63  H10  H  HCH2   0   0.243  -2.0383  -0.2701   0.5932
 I63  H11  H  HCH2   0   0.247  -2.8702   1.2390  -1.2337
 I63  H12  H  HCH2   0   0.244  -3.3983  -0.1625  -2.1478
 I63  H13  H  H      0   0.244  -5.4551  -1.3267  -1.5687
 I63  H14  H  H      0   0.277  -7.5511  -1.3517  -0.3166
 I63  H15  H  HCH3   0   0.258  -9.9323  -0.4111   2.2120
 I63  H16  H  HCH3   0   0.226  -9.5290  -0.4675   0.4872
 I63  H17  H  HCH3   0   0.226  -8.8344  -1.6635   1.6028
 I63  H18  H  HCH3   0   0.259  -5.6103   3.3550   3.7080
 I63  H19  H  HCH3   0   0.227  -4.2848   2.3183   3.1495
 I63  H20  H  HCH3   0   0.226  -4.9746   3.5444   2.0640
 I63  H21  H  H      0   0.272  -3.9598   1.7879   0.9368
 I63  H22  H  HCH1   0   0.297   0.0565   2.9241  -2.1253
 I63  H23  H  HCH2   0   0.262   0.7732   4.4458  -0.5180
 I63  H24  H  HCH2   0   0.274   2.1690   4.1083   0.4796
 I63  H25  H  HCH2   0   0.250   2.7124   5.6546  -1.4245
 I63  H26  H  HCH2   0   0.231   3.6744   4.1885  -1.4471
 I63  H27  H  HCH2   0   0.228   1.2472   4.8240  -3.1845
 I63  H28  H  HCH2   0   0.248   2.9012   4.6154  -3.7227
 I63  H29  H  HCH2   0   0.238   2.8181   2.1974  -3.1815
 I63  H30  H  HCH2   0   0.252   1.4312   2.6177  -4.1761
 I63  H31  H  HCH3   0   0.254   4.3428  -0.4359   0.8372
 I63  H32  H  HCH3   0   0.241   5.6664   0.0128   1.9097
 I63  H33  H  HCH3   0   0.235   4.0386  -0.1925   2.5575
 I63  H34  H  HCH3   0   0.238   5.0518   3.2443   0.1268
 I63  H35  H  HCH3   0   0.254   6.2218   1.9687   0.4280
 I63  H36  H  HCH3   0   0.247   4.8926   1.6713  -0.6661
 I63  H37  H  HCH2   0   0.228   4.3527   3.5261   2.5505
 I63  H38  H  HCH2   0   0.235   4.0460   2.1217   3.5475
 I63  H39  H  HCH3   0   0.226   6.7807   2.8789   2.3833
 I63  H40  H  HCH3   0   0.237   6.2447   3.0907   4.0400
 I63  H41  H  HCH3   0   0.226   6.4684   1.4731   3.3992

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
 I63  C5   C4   single    1.527  0.020  1.527
 I63  C5   C6   single    1.526  0.020  1.526
 I63  O41  C40  deloc     1.239  0.020  1.239
 I63  C4   C3   single    1.529  0.020  1.529
 I63  C39  C40  single    1.538  0.020  1.538
 I63  C39  O38  single    1.414  0.020  1.414
 I63  C6   N7   single    1.459  0.020  1.459
 I63  C40  O42  deloc     1.246  0.020  1.246
 I63  O4   C9   double    1.207  0.020  1.207
 I63  C27  C28  aromatic  1.392  0.020  1.392
 I63  C27  C26  aromatic  1.392  0.020  1.392
 I63  C28  C29  aromatic  1.381  0.020  1.381
 I63  C3   C2   single    1.521  0.020  1.521
 I63  O38  C26  single    1.344  0.020  1.344
 I63  C13  C10  single    1.540  0.020  1.540
 I63  C26  C25  aromatic  1.399  0.020  1.399
 I63  N7   C2   single    1.458  0.020  1.458
 I63  N7   C8   single    1.345  0.020  1.345
 I63  C9   C8   single    1.531  0.020  1.531
 I63  C9   C10  single    1.521  0.020  1.521
 I63  C29  C24  aromatic  1.395  0.020  1.395
 I63  C2   C1   single    1.520  0.020  1.520
 I63  C8   O3   double    1.219  0.020  1.219
 I63  C10  C14  single    1.530  0.020  1.530
 I63  C10  C11  single    1.541  0.020  1.541
 I63  C25  C24  aromatic  1.383  0.020  1.383
 I63  C24  C15  single    1.506  0.020  1.506
 I63  C1   O1   single    1.326  0.020  1.326
 I63  C1   O2   double    1.202  0.020  1.202
 I63  O1   C15  single    1.438  0.020  1.438
 I63  C11  C12  single    1.523  0.020  1.523
 I63  C15  C16  single    1.520  0.020  1.520
 I63  C16  C17  single    1.530  0.020  1.530
 I63  C17  C18  single    1.503  0.020  1.503
 I63  C23  C18  aromatic  1.382  0.020  1.382
 I63  C23  C22  aromatic  1.395  0.020  1.395
 I63  C18  C19  aromatic  1.400  0.020  1.400
 I63  C22  C21  aromatic  1.384  0.020  1.384
 I63  C19  C20  aromatic  1.385  0.020  1.385
 I63  C21  C20  aromatic  1.411  0.020  1.411
 I63  C21  O34  single    1.348  0.020  1.348
 I63  C35  O34  single    1.412  0.020  1.412
 I63  C20  O36  single    1.347  0.020  1.347
 I63  O36  C37  single    1.412  0.020  1.412
 I63  C39  H2   single    0.970  0.020  1.090
 I63  C39  H3   single    0.970  0.020  1.090
 I63  C25  H4   single    0.930  0.020  1.080
 I63  C27  H5   single    0.930  0.020  1.080
 I63  C28  H6   single    0.930  0.020  1.080
 I63  C29  H7   single    0.930  0.020  1.080
 I63  C15  H8   single    0.970  0.020  1.090
 I63  C16  H9   single    0.970  0.020  1.090
 I63  C16  H10  single    0.970  0.020  1.090
 I63  C17  H11  single    0.970  0.020  1.090
 I63  C17  H12  single    0.970  0.020  1.090
 I63  C23  H13  single    0.930  0.020  1.080
 I63  C22  H14  single    0.930  0.020  1.080
 I63  C35  H15  single    0.970  0.020  1.090
 I63  C35  H16  single    0.970  0.020  1.090
 I63  C35  H17  single    0.970  0.020  1.090
 I63  C37  H18  single    0.970  0.020  1.090
 I63  C37  H19  single    0.970  0.020  1.090
 I63  C37  H20  single    0.970  0.020  1.090
 I63  C19  H21  single    0.930  0.020  1.080
 I63  C2   H22  single    0.970  0.020  1.090
 I63  C6   H23  single    0.970  0.020  1.090
 I63  C6   H24  single    0.970  0.020  1.090
 I63  C5   H25  single    0.970  0.020  1.090
 I63  C5   H26  single    0.970  0.020  1.090
 I63  C4   H27  single    0.970  0.020  1.090
 I63  C4   H28  single    0.970  0.020  1.090
 I63  C3   H29  single    0.970  0.020  1.090
 I63  C3   H30  single    0.970  0.020  1.090
 I63  C13  H31  single    0.970  0.020  1.090
 I63  C13  H32  single    0.970  0.020  1.090
 I63  C13  H33  single    0.970  0.020  1.090
 I63  C14  H34  single    0.970  0.020  1.090
 I63  C14  H35  single    0.970  0.020  1.090
 I63  C14  H36  single    0.970  0.020  1.090
 I63  C11  H37  single    0.970  0.020  1.090
 I63  C11  H38  single    0.970  0.020  1.090
 I63  C12  H39  single    0.970  0.020  1.090
 I63  C12  H40  single    0.970  0.020  1.090
 I63  C12  H41  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
 I63  C39  C40  O41  118.45  3.000
 I63  C39  C40  O42  113.47  3.000
 I63  O41  C40  O42  128.08  3.000
 I63  H3   C39  H2   106.81  3.000
 I63  H3   C39  O38  110.64  3.000
 I63  H2   C39  O38  110.69  3.000
 I63  H3   C39  C40  108.75  3.000
 I63  H2   C39  C40  109.07  3.000
 I63  O38  C39  C40  110.77  3.000
 I63  C26  O38  C39  118.86  3.000
 I63  C27  C26  C25  119.15  3.000
 I63  C25  C26  O38  115.95  3.000
 I63  C27  C26  O38  124.89  3.000
 I63  H4   C25  C24  120.02  3.000
 I63  H4   C25  C26  119.00  3.000
 I63  C24  C25  C26  120.98  3.000
 I63  H5   C27  C28  119.03  3.000
 I63  H5   C27  C26  121.55  3.000
 I63  C28  C27  C26  119.42  3.000
 I63  H6   C28  C29  119.74  3.000
 I63  H6   C28  C27  118.90  3.000
 I63  C29  C28  C27  121.36  3.000
 I63  H7   C29  C24  120.66  3.000
 I63  H7   C29  C28  120.00  3.000
 I63  C24  C29  C28  119.33  3.000
 I63  C15  C24  C29  120.73  3.000
 I63  C15  C24  C25  119.50  3.000
 I63  C29  C24  C25  119.76  3.000
 I63  H8   C15  O1   109.30  3.000
 I63  H8   C15  C16  108.94  3.000
 I63  O1   C15  C16  107.03  3.000
 I63  H8   C15  C24  109.39  3.000
 I63  C16  C15  C24  112.42  3.000
 I63  O1   C15  C24  109.71  3.000
 I63  H10  C16  H9   106.37  3.000
 I63  H10  C16  C17  110.10  3.000
 I63  H9   C16  C17  109.24  3.000
 I63  H10  C16  C15  110.14  3.000
 I63  H9   C16  C15  107.29  3.000
 I63  C17  C16  C15  113.41  3.000
 I63  H12  C17  H11  106.79  3.000
 I63  H12  C17  C18  109.56  3.000
 I63  H11  C17  C18  109.89  3.000
 I63  H12  C17  C16  109.16  3.000
 I63  H11  C17  C16  109.83  3.000
 I63  C18  C17  C16  111.49  3.000
 I63  C19  C18  C23  118.54  3.000
 I63  C19  C18  C17  120.10  3.000
 I63  C23  C18  C17  121.33  3.000
 I63  H13  C23  C22  119.01  3.000
 I63  H13  C23  C18  120.08  3.000
 I63  C22  C23  C18  120.91  3.000
 I63  H14  C22  C21  120.64  3.000
 I63  H14  C22  C23  118.80  3.000
 I63  C21  C22  C23  120.56  3.000
 I63  C20  C21  O34  115.67  3.000
 I63  O34  C21  C22  125.23  3.000
 I63  C20  C21  C22  119.10  3.000
 I63  C35  O34  C21  117.90  3.000
 I63  H17  C35  H16  108.66  3.000
 I63  H17  C35  H15  108.81  3.000
 I63  H16  C35  H15  108.71  3.000
 I63  H17  C35  O34  111.94  3.000
 I63  H16  C35  O34  112.06  3.000
 I63  H15  C35  O34  106.56  3.000
 I63  C19  C20  O36  124.93  3.000
 I63  O36  C20  C21  115.47  3.000
 I63  C19  C20  C21  119.60  3.000
 I63  C37  O36  C20  118.16  3.000
 I63  H20  C37  H19  108.69  3.000
 I63  H20  C37  H18  108.76  3.000
 I63  H19  C37  H18  108.79  3.000
 I63  H20  C37  O36  111.96  3.000
 I63  H19  C37  O36  112.00  3.000
 I63  H18  C37  O36  106.53  3.000
 I63  H21  C19  C20  120.18  3.000
 I63  H21  C19  C18  118.52  3.000
 I63  C20  C19  C18  121.30  3.000
 I63  C1   O1   C15  119.35  3.000
 I63  C2   C1   O2   124.27  3.000
 I63  O2   C1   O1   125.04  3.000
 I63  C2   C1   O1   110.32  3.000
 I63  H22  C2   C3   107.85  3.000
 I63  H22  C2   N7   105.48  3.000
 I63  C3   C2   N7   110.23  3.000
 I63  H22  C2   C1   105.03  3.000
 I63  N7   C2   C1   112.43  3.000
 I63  C3   C2   C1   115.12  3.000
 I63  C8   N7   C6   122.80  3.000
 I63  C8   N7   C2   118.33  3.000
 I63  C6   N7   C2   112.68  3.000
 I63  H24  C6   H23  106.56  3.000
 I63  H24  C6   C5   110.90  3.000
 I63  H23  C6   C5   110.74  3.000
 I63  H24  C6   N7   110.66  3.000
 I63  H23  C6   N7   108.14  3.000
 I63  C5   C6   N7   109.76  3.000
 I63  H26  C5   H25  106.71  3.000
 I63  H26  C5   C4   109.79  3.000
 I63  H25  C5   C4   110.33  3.000
 I63  H26  C5   C6   108.93  3.000
 I63  H25  C5   C6   109.04  3.000
 I63  C4   C5   C6   111.90  3.000
 I63  H28  C4   H27  106.54  3.000
 I63  H28  C4   C3   110.03  3.000
 I63  H27  C4   C3   108.61  3.000
 I63  H28  C4   C5   109.83  3.000
 I63  H27  C4   C5   109.25  3.000
 I63  C3   C4   C5   112.41  3.000
 I63  H30  C3   H29  107.19  3.000
 I63  H30  C3   C4   109.93  3.000
 I63  H29  C3   C4   111.12  3.000
 I63  H30  C3   C2   110.16  3.000
 I63  H29  C3   C2   109.88  3.000
 I63  C4   C3   C2   108.56  3.000
 I63  C9   C8   O3   118.06  3.000
 I63  O3   C8   N7   123.76  3.000
 I63  C9   C8   N7   117.69  3.000
 I63  C10  C9   O4   123.54  3.000
 I63  C10  C9   C8   119.41  3.000
 I63  O4   C9   C8   116.69  3.000
 I63  C11  C10  C14  110.70  3.000
 I63  C11  C10  C13  110.57  3.000
 I63  C14  C10  C13  110.35  3.000
 I63  C11  C10  C9   108.05  3.000
 I63  C14  C10  C9   110.60  3.000
 I63  C13  C10  C9   106.46  3.000
 I63  H33  C13  H32  107.96  3.000
 I63  H33  C13  H31  108.09  3.000
 I63  H32  C13  H31  107.97  3.000
 I63  H33  C13  C10  110.94  3.000
 I63  H32  C13  C10  109.87  3.000
 I63  H31  C13  C10  111.87  3.000
 I63  H36  C14  H35  106.60  3.000
 I63  H36  C14  H34  108.31  3.000
 I63  H35  C14  H34  107.29  3.000
 I63  H36  C14  C10  112.53  3.000
 I63  H35  C14  C10  110.35  3.000
 I63  H34  C14  C10  111.51  3.000
 I63  H38  C11  H37  106.27  3.000
 I63  H38  C11  C12  108.72  3.000
 I63  H37  C11  C12  108.59  3.000
 I63  H38  C11  C10  109.14  3.000
 I63  H37  C11  C10  108.70  3.000
 I63  C12  C11  C10  115.06  3.000
 I63  H41  C12  H40  107.12  3.000
 I63  H41  C12  H39  107.88  3.000
 I63  H40  C12  H39  107.13  3.000
 I63  H41  C12  C11  112.36  3.000
 I63  H40  C12  C11  109.63  3.000
 I63  H39  C12  C11  112.45  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
 I63  CONST_01  C29  C28  C27  C26     0.00   0.0  0
 I63  CONST_02  C29  C24  C25  C26     0.00   0.0  0
 I63  CONST_03  C28  C27  C26  C25     0.00   0.0  0
 I63  CONST_04  C28  C29  C24  C25     0.00   0.0  0
 I63  CONST_05  C24  C29  C28  C27     0.00   0.0  0
 I63  CONST_06  C24  C25  C26  C27     0.00   0.0  0
 I63  CONST_07  C21  C22  C23  C18     0.00   0.0  0
 I63  CONST_08  C21  C20  C19  C18     0.00   0.0  0
 I63  CONST_09  C20  C19  C18  C23     0.00   0.0  0
 I63  CONST_10  C20  C21  C22  C23     0.00   0.0  0
 I63  CONST_11  C19  C18  C23  C22     0.00   0.0  0
 I63  CONST_12  C19  C20  C21  C22     0.00   0.0  0
 I63  CONST_13  C28  C27  C26  O38   180.00   0.0  0
 I63  CONST_14  C24  C25  C26  O38   180.00   0.0  0
 I63  CONST_15  C15  C24  C25  C26   180.00   0.0  0
 I63  CONST_16  C15  C24  C29  C28   180.00   0.0  0
 I63  CONST_17  C22  C23  C18  C17   180.00   0.0  0
 I63  CONST_18  C20  C19  C18  C17   180.00   0.0  0
 I63  CONST_19  O36  C20  C19  C18   180.00   0.0  0
 I63  CONST_20  O34  C21  C22  C23   180.00   0.0  0
 I63  CONST_21  O36  C20  C21  C22   180.00   0.0  0
 I63  CONST_22  C19  C20  C21  O34   180.00   0.0  0
 I63  CONST_23  H6   C28  C27  C26   180.00   0.0  0
 I63  CONST_24  H5   C27  C26  C25   180.00   0.0  0
 I63  CONST_25  H7   C29  C24  C25   180.00   0.0  0
 I63  CONST_26  H4   C25  C26  C27   180.00   0.0  0
 I63  CONST_27  H14  C22  C23  C18   180.00   0.0  0
 I63  CONST_28  H21  C19  C18  C23   180.00   0.0  0
 I63  CONST_29  H13  C23  C22  C21   180.00   0.0  0
 I63  CONST_30  C9   C8   N7   C2    180.00   0.0  0
 I63  CONST_31  O3   C8   N7   C2      0.00   0.0  0
 I63  Var_01    C5   C4   C3   C2     52.58  30.0  1
 I63  Var_02    C5   C6   N7   C2    -59.29  30.0  1
 I63  Var_03    C4   C5   C6   N7     51.82  30.0  1
 I63  Var_04    C3   C4   C5   C6    -50.43  30.0  1
 I63  Var_05    C27  C26  O38  C39    -2.59  30.0  2
 I63  Var_06    C23  C18  C17  C16   -94.48  30.0  2
 I63  Var_07    C20  C21  O34  C35  -179.07  30.0  3
 I63  Var_08    C19  C20  O36  C37    -0.17  30.0  2
 I63  Var_09    C2   C1   O1   C15  -179.08  30.0  2
 I63  Var_10    C18  C17  C16  C15   176.17  30.0  3
 I63  Var_11    O4   C9   C8   N7     58.61  30.0  2
 I63  Var_12    H2   C39  O38  C26    62.46  30.0  1
 I63  Var_13    H15  C35  O34  C21   179.67  30.0  3
 I63  Var_14    H18  C37  O36  C20  -179.14  30.0  3
 I63  Var_15    O38  C39  C40  O42  -178.84  30.0  3
 I63  Var_16    C13  C10  C9   C8    -85.41  30.0  3
 I63  Var_17    C12  C11  C10  C9   -179.65  30.0  3
 I63  Var_18    H31  C13  C10  C9     59.93  30.0  3
 I63  Var_19    H34  C14  C10  C9     67.23  30.0  3
 I63  Var_20    H39  C12  C11  C10    60.20  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
 I63  chir_01  C15  C24  O1  C16  positiv
 I63  chir_02  C2   N7   C3  C1   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
 I63  plan-1  O38  0.020
 I63  plan-1  C26  0.020
 I63  plan-1  C25  0.020
 I63  plan-1  C27  0.020
 I63  plan-1  C28  0.020
 I63  plan-1  C29  0.020
 I63  plan-1  C24  0.020
 I63  plan-1  C15  0.020
 I63  plan-1  H4   0.020
 I63  plan-1  H5   0.020
 I63  plan-1  H6   0.020
 I63  plan-1  H7   0.020
 I63  plan-2  O1   0.020
 I63  plan-2  C1   0.020
 I63  plan-2  O2   0.020
 I63  plan-2  C2   0.020
 I63  plan-3  C17  0.020
 I63  plan-3  C18  0.020
 I63  plan-3  C23  0.020
 I63  plan-3  C22  0.020
 I63  plan-3  C21  0.020
 I63  plan-3  O34  0.020
 I63  plan-3  C20  0.020
 I63  plan-3  O36  0.020
 I63  plan-3  C19  0.020
 I63  plan-3  H13  0.020
 I63  plan-3  H14  0.020
 I63  plan-3  H21  0.020
 I63  plan-4  C2   0.020
 I63  plan-4  N7   0.020
 I63  plan-4  C6   0.020
 I63  plan-4  C8   0.020
 I63  plan-4  O3   0.020
 I63  plan-4  C9   0.020
 I63  plan-5  C8   0.020
 I63  plan-5  C9   0.020
 I63  plan-5  O4   0.020
 I63  plan-5  C10  0.020
 I63  plan-6  O42  0.020
 I63  plan-6  C40  0.020
 I63  plan-6  O41  0.020
 I63  plan-6  C39  0.020

