# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 00:38:10 2021
#   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  83  42  .  2021-08-11  2022-11-17
;
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  OH1   0  -0.573  13.5480  -15.1018  31.2806
 I63  C40  C  C     0   0.509  13.4231  -15.3967  30.0009
 I63  O41  O  O     0  -0.440  12.4439  -15.1734  29.3359
 I63  C39  C  CH2   0  -0.338  14.6366  -16.1058  29.4319
 I63  O38  O  O2    0  -0.469  15.7669  -16.0824  30.2554
 I63  C26  C  CR6   0   0.421  16.4908  -14.9423  30.3547
 I63  C25  C  CR16  0  -0.379  17.5998  -15.0069  31.1930
 I63  C27  C  CR16  0  -0.380  16.2004  -13.7604  29.6786
 I63  C28  C  CR16  0  -0.232  17.0308  -12.6598  29.8497
 I63  C29  C  CR16  0  -0.332  18.1398  -12.7253  30.6767
 I63  C24  C  CR6   0   0.150  18.4285  -13.9070  31.3527
 I63  C15  C  CH1   0  -0.046  19.6404  -13.9772  32.2427
 I63  C16  C  CH2   0  -0.470  19.3576  -14.5024  33.6420
 I63  C17  C  CH2   0  -0.516  18.3714  -13.6168  34.4061
 I63  C18  C  CR6   0   0.113  18.8521  -12.1983  34.5565
 I63  C23  C  CR16  0  -0.325  18.2192  -11.1478  33.9204
 I63  C22  C  CR16  0  -0.371  18.6992   -9.8422  34.0403
 I63  C21  C  CR6   0   0.292  19.8236   -9.5740  34.7993
 I63  O34  O  O2    0  -0.465  20.3711   -8.3549  34.9767
 I63  C35  C  CH3   0  -0.435  19.7568   -7.2559  34.3377
 I63  C20  C  CR6   0   0.325  20.4775  -10.6383  35.4564
 I63  O36  O  O2    0  -0.466  21.5616  -10.2947  36.1790
 I63  C37  C  CH3   0  -0.436  22.2457  -11.3139  36.8770
 I63  C19  C  CR16  0  -0.427  19.9883  -11.9255  35.3277
 I63  O1   O  O2    0  -0.450  20.5829  -14.8611  31.5947
 I63  C1   C  C     0   0.613  21.8663  -14.5494  31.6089
 I63  O2   O  O     0  -0.438  22.3304  -13.5696  32.1341
 I63  C2   C  CH1   0  -0.271  22.7369  -15.6051  30.9374
 I63  N7   N  NT    0  -0.438  21.9985  -16.4523  30.0216
 I63  C6   C  CH2   0  -0.327  21.5884  -15.8301  28.7698
 I63  C5   C  CH2   0  -0.424  22.7871  -15.2596  28.0297
 I63  C4   C  CH2   0  -0.461  23.5673  -14.3078  28.9275
 I63  C3   C  CH2   0  -0.427  23.9489  -14.9931  30.2333
 I63  C8   C  C     0   0.502  21.7933  -17.7393  30.3298
 I63  O3   O  O     0  -0.479  22.1076  -18.2630  31.3892
 I63  C9   C  C     0   0.327  21.2169  -18.6611  29.2535
 I63  O4   O  O     0  -0.372  21.9836  -19.0749  28.4168
 I63  C10  C  CT    0  -0.213  19.7697  -19.1054  29.3738
 I63  C13  C  CH3   0  -0.651  19.2725  -19.5612  28.0020
 I63  C14  C  CH3   0  -0.683  18.9216  -17.9407  29.8866
 I63  C11  C  CH2   0  -0.406  19.7560  -20.2859  30.3799
 I63  C12  C  CH3   0  -0.678  18.3749  -20.8642  30.6600
 I63  H1   H  HOH1  0   0.488  12.7401  -14.6755  31.6061
 I63  H2   H  HCH2  0   0.316  14.3652  -17.1574  29.3124
 I63  H3   H  HCH2  0   0.275  14.8319  -15.7174  28.4279
 I63  H4   H  HCR6  0   0.259  17.8013  -15.9325  31.7186
 I63  H5   H  HCR6  0   0.278  15.3506  -13.6680  29.0157
 I63  H6   H  HCR6  0   0.263  16.8009  -11.7423  29.3240
 I63  H7   H  HCR6  0   0.254  18.7795  -11.8609  30.8013
 I63  H8   H  HCH1  0   0.269  20.0777  -12.9790  32.3142
 I63  H9   H  HCH2  0   0.249  18.9674  -15.5220  33.5891
 I63  H10  H  HCH2  0   0.251  20.2997  -14.5548  34.1940
 I63  H11  H  HCH2  0   0.249  17.4035  -13.6201  33.9002
 I63  H12  H  HCH2  0   0.257  18.2058  -14.0642  35.3894
 I63  H13  H  HCR6  0   0.244  17.3426  -11.3317  33.3115
 I63  H14  H  HCR6  0   0.278  18.1771   -9.0461  33.5269
 I63  H15  H  HCH3  0   0.258  20.3435   -6.3782  34.5980
 I63  H16  H  HCH3  0   0.226  19.7511   -7.3656  33.2495
 I63  H17  H  HCH3  0   0.226  18.7288   -7.1055  34.6791
 I63  H18  H  HCH3  0   0.259  23.0695  -10.8327  37.3985
 I63  H19  H  HCH3  0   0.227  21.6043  -11.8072  37.6124
 I63  H20  H  HCH3  0   0.225  22.6524  -12.0726  36.2023
 I63  H21  H  HCR6  0   0.273  20.4863  -12.7468  35.8282
 I63  H22  H  HCH1  0   0.325  23.0965  -16.2326  31.7575
 I63  H23  H  HCH2  0   0.256  20.8657  -15.0390  28.9879
 I63  H24  H  HCH2  0   0.270  21.0602  -16.5482  28.1453
 I63  H25  H  HCH2  0   0.249  22.4363  -14.7459  27.1331
 I63  H26  H  HCH2  0   0.231  23.4287  -16.0821  27.7016
 I63  H27  H  HCH2  0   0.251  24.4669  -13.9570  28.4193
 I63  H28  H  HCH2  0   0.227  22.9630  -13.4186  29.1341
 I63  H29  H  HCH2  0   0.249  24.6555  -15.8021  30.0322
 I63  H30  H  HCH2  0   0.257  24.4514  -14.3028  30.9099
 I63  H31  H  HCH3  0   0.241  18.2216  -19.8427  28.0567
 I63  H32  H  HCH3  0   0.236  19.3558  -18.7625  27.2631
 I63  H33  H  HCH3  0   0.238  19.8285  -20.4232  27.6348
 I63  H34  H  HCH3  0   0.240  19.2498  -17.5891  30.8659
 I63  H35  H  HCH3  0   0.243  18.9403  -17.0897  29.2037
 I63  H36  H  HCH3  0   0.255  17.8792  -18.2402  29.9840
 I63  H37  H  HCH2  0   0.234  20.4031  -21.0770  29.9901
 I63  H38  H  HCH2  0   0.245  20.1974  -19.9610  31.3233
 I63  H39  H  HCH3  0   0.240  18.4646  -21.7049  31.3484
 I63  H40  H  HCH3  0   0.227  17.7122  -20.1355  31.1265
 I63  H41  H  HCH3  0   0.228  17.8863  -21.2343  29.7592

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    1.523  0.020  1.523
 I63  C5   C6   single    1.520  0.020  1.520
 I63  O41  C40  double    1.205  0.020  1.205
 I63  C4   C3   single    1.523  0.020  1.523
 I63  C39  C40  single    1.516  0.020  1.516
 I63  C39  O38  single    1.399  0.020  1.399
 I63  C6   N7   single    1.457  0.020  1.457
 I63  C40  O42  single    1.319  0.020  1.319
 I63  O4   C9   double    1.208  0.020  1.208
 I63  C27  C28  aromatic  1.389  0.020  1.389
 I63  C27  C26  aromatic  1.392  0.020  1.392
 I63  C28  C29  aromatic  1.385  0.020  1.385
 I63  C3   C2   single    1.529  0.020  1.529
 I63  O38  C26  single    1.354  0.020  1.354
 I63  C13  C10  single    1.529  0.020  1.529
 I63  C26  C25  aromatic  1.392  0.020  1.392
 I63  N7   C2   single    1.450  0.020  1.450
 I63  N7   C8   single    1.339  0.020  1.339
 I63  C9   C8   single    1.530  0.020  1.530
 I63  C9   C10  single    1.519  0.020  1.519
 I63  C29  C24  aromatic  1.392  0.020  1.392
 I63  C2   C1   single    1.524  0.020  1.524
 I63  C8   O3   double    1.223  0.020  1.223
 I63  C10  C14  single    1.529  0.020  1.529
 I63  C10  C11  single    1.551  0.020  1.551
 I63  C25  C24  aromatic  1.386  0.020  1.386
 I63  C24  C15  single    1.505  0.020  1.505
 I63  C1   O1   single    1.321  0.020  1.321
 I63  C1   O2   double    1.205  0.020  1.205
 I63  O1   C15  single    1.446  0.020  1.446
 I63  C11  C12  single    1.523  0.020  1.523
 I63  C15  C16  single    1.521  0.020  1.521
 I63  C16  C17  single    1.530  0.020  1.530
 I63  C17  C18  single    1.505  0.020  1.505
 I63  C23  C18  aromatic  1.382  0.020  1.382
 I63  C23  C22  aromatic  1.396  0.020  1.396
 I63  C18  C19  aromatic  1.400  0.020  1.400
 I63  C22  C21  aromatic  1.383  0.020  1.383
 I63  C19  C20  aromatic  1.383  0.020  1.383
 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  O42  H1   single    0.850  0.020  0.980
 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  H1   O42  C40  110.18  3.000
 I63  C39  C40  O41  122.01  3.000
 I63  C39  C40  O42  113.13  3.000
 I63  O41  C40  O42  124.83  3.000
 I63  H3   C39  H2   106.60  3.000
 I63  H3   C39  O38  112.96  3.000
 I63  H2   C39  O38  106.33  3.000
 I63  H3   C39  C40  108.73  3.000
 I63  H2   C39  C40  107.00  3.000
 I63  O38  C39  C40  114.71  3.000
 I63  C26  O38  C39  119.29  3.000
 I63  C27  C26  C25  119.87  3.000
 I63  C25  C26  O38  115.54  3.000
 I63  C27  C26  O38  124.59  3.000
 I63  H4   C25  C24  120.71  3.000
 I63  H4   C25  C26  118.69  3.000
 I63  C24  C25  C26  120.59  3.000
 I63  H5   C27  C28  118.52  3.000
 I63  H5   C27  C26  122.27  3.000
 I63  C28  C27  C26  119.21  3.000
 I63  H6   C28  C29  120.02  3.000
 I63  H6   C28  C27  119.00  3.000
 I63  C29  C28  C27  120.98  3.000
 I63  H7   C29  C24  119.97  3.000
 I63  H7   C29  C28  120.27  3.000
 I63  C24  C29  C28  119.75  3.000
 I63  C15  C24  C29  119.59  3.000
 I63  C15  C24  C25  120.83  3.000
 I63  C29  C24  C25  119.58  3.000
 I63  H8   C15  O1   109.10  3.000
 I63  H8   C15  C16  109.26  3.000
 I63  O1   C15  C16  108.81  3.000
 I63  H8   C15  C24  108.57  3.000
 I63  C16  C15  C24  114.22  3.000
 I63  O1   C15  C24  106.77  3.000
 I63  H10  C16  H9   106.71  3.000
 I63  H10  C16  C17  109.33  3.000
 I63  H9   C16  C17  109.51  3.000
 I63  H10  C16  C15  108.71  3.000
 I63  H9   C16  C15  110.12  3.000
 I63  C17  C16  C15  112.29  3.000
 I63  H12  C17  H11  106.34  3.000
 I63  H12  C17  C18  110.13  3.000
 I63  H11  C17  C18  109.40  3.000
 I63  H12  C17  C16  108.06  3.000
 I63  H11  C17  C16  109.77  3.000
 I63  C18  C17  C16  112.93  3.000
 I63  C19  C18  C23  118.51  3.000
 I63  C19  C18  C17  119.85  3.000
 I63  C23  C18  C17  121.62  3.000
 I63  H13  C23  C22  119.03  3.000
 I63  H13  C23  C18  120.03  3.000
 I63  C22  C23  C18  120.93  3.000
 I63  H14  C22  C21  120.68  3.000
 I63  H14  C22  C23  118.79  3.000
 I63  C21  C22  C23  120.53  3.000
 I63  C20  C21  O34  115.63  3.000
 I63  O34  C21  C22  125.30  3.000
 I63  C20  C21  C22  119.08  3.000
 I63  C35  O34  C21  117.88  3.000
 I63  H17  C35  H16  108.64  3.000
 I63  H17  C35  H15  108.75  3.000
 I63  H16  C35  H15  108.78  3.000
 I63  H17  C35  O34  112.01  3.000
 I63  H16  C35  O34  111.99  3.000
 I63  H15  C35  O34  106.57  3.000
 I63  C19  C20  O36  124.88  3.000
 I63  O36  C20  C21  115.48  3.000
 I63  C19  C20  C21  119.64  3.000
 I63  C37  O36  C20  118.09  3.000
 I63  H20  C37  H19  108.67  3.000
 I63  H20  C37  H18  108.73  3.000
 I63  H19  C37  H18  108.75  3.000
 I63  H20  C37  O36  112.08  3.000
 I63  H19  C37  O36  111.95  3.000
 I63  H18  C37  O36  106.54  3.000
 I63  H21  C19  C20  120.01  3.000
 I63  H21  C19  C18  118.68  3.000
 I63  C20  C19  C18  121.31  3.000
 I63  C1   O1   C15  118.97  3.000
 I63  C2   C1   O2   122.36  3.000
 I63  O2   C1   O1   124.82  3.000
 I63  C2   C1   O1   112.76  3.000
 I63  H22  C2   C3   108.32  3.000
 I63  H22  C2   N7   107.81  3.000
 I63  C3   C2   N7   110.29  3.000
 I63  H22  C2   C1   104.77  3.000
 I63  N7   C2   C1   113.08  3.000
 I63  C3   C2   C1   112.23  3.000
 I63  C8   N7   C6   124.40  3.000
 I63  C8   N7   C2   119.62  3.000
 I63  C6   N7   C2   115.89  3.000
 I63  H24  C6   H23  105.72  3.000
 I63  H24  C6   C5   110.54  3.000
 I63  H23  C6   C5   110.29  3.000
 I63  H24  C6   N7   110.36  3.000
 I63  H23  C6   N7   108.88  3.000
 I63  C5   C6   N7   110.90  3.000
 I63  H26  C5   H25  107.22  3.000
 I63  H26  C5   C4   110.26  3.000
 I63  H25  C5   C4   110.77  3.000
 I63  H26  C5   C6   109.06  3.000
 I63  H25  C5   C6   108.86  3.000
 I63  C4   C5   C6   110.58  3.000
 I63  H28  C4   H27  106.37  3.000
 I63  H28  C4   C3   109.99  3.000
 I63  H27  C4   C3   109.72  3.000
 I63  H28  C4   C5   109.64  3.000
 I63  H27  C4   C5   110.40  3.000
 I63  C3   C4   C5   110.63  3.000
 I63  H30  C3   H29  106.57  3.000
 I63  H30  C3   C4   111.28  3.000
 I63  H29  C3   C4   109.71  3.000
 I63  H30  C3   C2   109.46  3.000
 I63  H29  C3   C2   107.51  3.000
 I63  C4   C3   C2   112.09  3.000
 I63  C9   C8   O3   116.63  3.000
 I63  O3   C8   N7   124.86  3.000
 I63  C9   C8   N7   118.36  3.000
 I63  C10  C9   O4   124.02  3.000
 I63  C10  C9   C8   118.66  3.000
 I63  O4   C9   C8   117.03  3.000
 I63  C11  C10  C14  110.93  3.000
 I63  C11  C10  C13  110.63  3.000
 I63  C14  C10  C13  110.34  3.000
 I63  C11  C10  C9   106.41  3.000
 I63  C14  C10  C9   109.40  3.000
 I63  C13  C10  C9   109.03  3.000
 I63  H33  C13  H32  108.18  3.000
 I63  H33  C13  H31  107.74  3.000
 I63  H32  C13  H31  107.26  3.000
 I63  H33  C13  C10  111.86  3.000
 I63  H32  C13  C10  111.38  3.000
 I63  H31  C13  C10  110.23  3.000
 I63  H36  C14  H35  106.67  3.000
 I63  H36  C14  H34  107.24  3.000
 I63  H35  C14  H34  107.77  3.000
 I63  H36  C14  C10  110.57  3.000
 I63  H35  C14  C10  112.00  3.000
 I63  H34  C14  C10  112.31  3.000
 I63  H38  C11  H37  106.51  3.000
 I63  H38  C11  C12  108.71  3.000
 I63  H37  C11  C12  109.11  3.000
 I63  H38  C11  C10  109.31  3.000
 I63  H37  C11  C10  108.30  3.000
 I63  C12  C11  C10  114.60  3.000
 I63  H41  C12  H40  107.95  3.000
 I63  H41  C12  H39  107.28  3.000
 I63  H40  C12  H39  107.18  3.000
 I63  H41  C12  C11  112.55  3.000
 I63  H40  C12  C11  112.10  3.000
 I63  H39  C12  C11  109.53  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
 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  CONST_32  C9   C8   N7   C6      0.00   0.0  0
 I63  CONST_33  O3   C8   N7   C6    180.00   0.0  0
 I63  CONST_34  H1   O42  C40  O41     0.00   0.0  0
 I63  Var_01    C5   C4   C3   C2    -53.39  30.0  1
 I63  Var_02    C5   C6   N7   C2     56.06  30.0  1
 I63  Var_03    C4   C5   C6   N7    -54.40  30.0  1
 I63  Var_04    C3   C4   C5   C6     54.20  30.0  1
 I63  Var_05    C27  C26  O38  C39    -0.48  30.0  2
 I63  Var_06    C23  C18  C17  C16   112.59  30.0  2
 I63  Var_07    C20  C21  O34  C35   179.84  30.0  2
 I63  Var_08    C19  C20  O36  C37    -0.97  30.0  2
 I63  Var_09    C2   C1   O1   C15   177.61  30.0  1
 I63  Var_10    C18  C17  C16  C15   -58.86  30.0  3
 I63  Var_11    O4   C9   C8   N7     79.47  30.0  1
 I63  Var_12    H2   C39  O38  C26   166.42  30.0  2
 I63  Var_13    H15  C35  O34  C21  -179.73  30.0  3
 I63  Var_14    H18  C37  O36  C20  -179.32  30.0  3
 I63  Var_15    O38  C39  C40  O42   -12.52  30.0  2
 I63  Var_16    C13  C10  C9   C8    159.53  30.0  3
 I63  Var_17    C12  C11  C10  C9    178.96  30.0  3
 I63  Var_18    H31  C13  C10  C9   -177.48  30.0  3
 I63  Var_19    H34  C14  C10  C9    -60.03  30.0  3
 I63  Var_20    H39  C12  C11  C10   178.17  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
 I63  plan-6  H1   0.020

