# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 19:03:44 2021
#   Inital geometry file: a 166 line input string
#   Ligand name: N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](NC1CCCCC1)C(=O)N2CC(F)(F)C[C@H]2C(=O)NCc3ccc4c(N)nccc4c3
#
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
 R2Y  R2Y  N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide  ligand  73  36  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R2Y
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
 R2Y  C5   C  CR16  0  -0.420   -8.1165  -10.8443  13.5602
 R2Y  C13  C  CR66  0  -0.046   -6.4751  -12.5315  12.9543
 R2Y  C16  C  CR16  0  -0.291   -7.0953  -14.4132  11.5677
 R2Y  C14  C  CR16  0  -0.283   -6.1452  -13.7149  12.2619
 R2Y  C3   C  CR16  0  -0.387   -8.7658  -12.8018  12.1830
 R2Y  C4   C  CR66  0   0.228   -7.8033  -12.0576  12.9008
 R2Y  C18  C  CR6   0   0.140   -8.4336  -13.9614  11.5317
 R2Y  O68  O  O     0  -0.487   -8.2920  -16.9719   9.4913
 R2Y  C63  C  C     0   0.575   -8.6117  -15.9811   8.8545
 R2Y  C57  C  CH1   0  -0.182   -8.4284  -15.9450   7.3372
 R2Y  C58  C  CH2   0  -0.603   -9.4317  -16.8817   6.6486
 R2Y  C70  C  CT    0   0.743   -8.5947  -17.5802   5.6025
 R2Y  F1   F  F     0  -0.344   -8.5025  -16.8094   4.4775
 R2Y  F2   F  F     0  -0.332   -9.1106  -18.7671   5.2000
 R2Y  C62  C  CH2   0  -0.390   -7.2226  -17.7284   6.2315
 R2Y  N56  N  NT    0  -0.492   -7.1289  -16.5016   6.9931
 R2Y  C71  C  C     0   0.587   -6.0188  -15.9397   7.5190
 R2Y  C41  C  CH1   0  -0.219   -4.6953  -16.6595   7.2767
 R2Y  N43  N  NH1   0  -0.605   -3.8124  -16.3910   8.3852
 R2Y  C46  C  CH1   0  -0.079   -4.1757  -17.0480   9.6340
 R2Y  C47  C  CH2   0  -0.441   -3.5078  -16.3357  10.8046
 R2Y  C49  C  CH2   0  -0.446   -3.9193  -16.9441  12.1416
 R2Y  C51  C  CH2   0  -0.426   -3.6275  -18.4412  12.1830
 R2Y  C53  C  CH2   0  -0.432   -4.2760  -19.1628  11.0054
 R2Y  C55  C  CH2   0  -0.438   -3.8559  -18.5446   9.6743
 R2Y  C38  C  CH2   0  -0.421   -4.0983  -16.1420   5.9629
 R2Y  C60  C  CH1   0  -0.254   -2.8285  -16.8566   5.4896
 R2Y  C61  C  CH3   0  -0.665   -3.0470  -18.3535   5.2976
 R2Y  C69  C  CH3   0  -0.648   -2.3410  -16.2158   4.1936
 R2Y  O44  O  O     0  -0.469   -6.0983  -14.9007   8.1516
 R2Y  N69  N  NH1   0  -0.619   -9.1933  -14.8976   9.3827
 R2Y  C7   C  CR16  0  -0.074   -7.1164  -10.1906  14.2156
 R2Y  N9   N  N     0  -0.464   -5.8468  -10.6363  14.3056
 R2Y  C11  C  CR6   0   0.410   -5.5256  -11.7639  13.7137
 R2Y  N12  N  NH2   0  -0.828   -4.2299  -12.1728  13.8064
 R2Y  H1   H  HCR6  0   0.254   -9.1226  -10.4476  13.5387
 R2Y  H2   H  HCR6  0   0.264   -6.8161  -15.3200  11.0473
 R2Y  H3   H  HCR6  0   0.233   -5.1283  -14.0855  12.2596
 R2Y  H4   H  HCR6  0   0.254   -9.7866  -12.4375  12.1528
 R2Y  H5   H  HCH2  0   0.276  -10.4526  -14.2583  10.8920
 R2Y  H6   H  HCH2  0   0.271   -9.5830  -15.7432  11.2268
 R2Y  H7   H  HCH1  0   0.294   -8.5233  -14.9247   6.9565
 R2Y  H8   H  HCH2  0   0.303  -10.2797  -16.3468   6.2245
 R2Y  H9   H  HCH2  0   0.292   -9.8136  -17.6320   7.3426
 R2Y  H10  H  HCH2  0   0.276   -7.1981  -18.6198   6.8661
 R2Y  H11  H  HCH2  0   0.283   -6.4457  -17.8200   5.4717
 R2Y  H12  H  HCH1  0   0.236   -4.9093  -17.7336   7.1654
 R2Y  H13  H  HNH1  0   0.345   -2.8631  -16.6438   8.1380
 R2Y  H15  H  HCH1  0   0.230   -5.2602  -16.9362   9.7572
 R2Y  H16  H  HCH2  0   0.213   -2.4186  -16.4025  10.6937
 R2Y  H17  H  HCH2  0   0.228   -3.7623  -15.2735  10.7624
 R2Y  H18  H  HCH2  0   0.229   -3.4082  -16.4335  12.9616
 R2Y  H19  H  HCH2  0   0.208   -4.9916  -16.7797  12.3001
 R2Y  H20  H  HCH2  0   0.228   -3.9759  -18.8686  13.1265
 R2Y  H21  H  HCH2  0   0.210   -2.5438  -18.5975  12.1517
 R2Y  H22  H  HCH2  0   0.211   -5.3660  -19.1020  11.1001
 R2Y  H23  H  HCH2  0   0.229   -4.0243  -20.2257  11.0248
 R2Y  H24  H  HCH2  0   0.227   -4.3485  -19.0644   8.8465
 R2Y  H25  H  HCH2  0   0.207   -2.7768  -18.6785   9.5297
 R2Y  H26  H  HCH2  0   0.245   -3.8942  -15.0737   6.0810
 R2Y  H27  H  HCH2  0   0.230   -4.8505  -16.2244   5.1712
 R2Y  H28  H  HCH1  0   0.222   -2.0391  -16.7189   6.2375
 R2Y  H29  H  HCH3  0   0.228   -3.3178  -18.8589   6.2262
 R2Y  H30  H  HCH3  0   0.218   -3.8426  -18.5417   4.5715
 R2Y  H31  H  HCH3  0   0.236   -2.1410  -18.8344   4.9261
 R2Y  H32  H  HCH3  0   0.228   -2.1417  -15.1508   4.3234
 R2Y  H33  H  HCH3  0   0.229   -1.4212  -16.6872   3.8450
 R2Y  H34  H  HCH3  0   0.216   -3.0888  -16.3212   3.4040
 R2Y  H35  H  HNH1  0   0.406   -9.3337  -14.0910   8.7952
 R2Y  H36  H  HCR6  0   0.255   -7.3165   -9.2522  14.7207
 R2Y  H37  H  HNH2  0   0.388   -3.6777  -11.6922  14.4987
 R2Y  H38  H  HNH2  0   0.392   -4.0300  -13.1570  13.7541
 R2Y  C15  C  CH2   0  -0.391   -9.4843  -14.7490  10.7906

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
 R2Y  F1   C70  single    1.367  0.020  1.367
 R2Y  C69  C60  single    1.526  0.020  1.526
 R2Y  C61  C60  single    1.525  0.020  1.525
 R2Y  F2   C70  single    1.355  0.020  1.355
 R2Y  C60  C38  single    1.532  0.020  1.532
 R2Y  C70  C62  single    1.517  0.020  1.517
 R2Y  C70  C58  single    1.511  0.020  1.511
 R2Y  C38  C41  single    1.533  0.020  1.533
 R2Y  C62  N56  single    1.447  0.020  1.447
 R2Y  C58  C57  single    1.536  0.020  1.536
 R2Y  C41  C71  single    1.526  0.020  1.526
 R2Y  C41  N43  single    1.442  0.020  1.442
 R2Y  N56  C71  single    1.351  0.020  1.351
 R2Y  N56  C57  single    1.455  0.020  1.455
 R2Y  C71  O44  double    1.219  0.020  1.219
 R2Y  C57  C63  single    1.529  0.020  1.529
 R2Y  N43  C46  single    1.457  0.020  1.457
 R2Y  C63  N69  single    1.338  0.020  1.338
 R2Y  C63  O68  double    1.220  0.020  1.220
 R2Y  C55  C46  single    1.531  0.020  1.531
 R2Y  C55  C53  single    1.527  0.020  1.527
 R2Y  N69  C15  single    1.445  0.020  1.445
 R2Y  C46  C47  single    1.524  0.020  1.524
 R2Y  C53  C51  single    1.526  0.020  1.526
 R2Y  C47  C49  single    1.525  0.020  1.525
 R2Y  C15  C18  single    1.508  0.020  1.508
 R2Y  C18  C16  aromatic  1.413  0.020  1.413
 R2Y  C18  C3   aromatic  1.371  0.020  1.371
 R2Y  C16  C14  aromatic  1.368  0.020  1.368
 R2Y  C3   C4   aromatic  1.413  0.020  1.413
 R2Y  C51  C49  single    1.526  0.020  1.526
 R2Y  C14  C13  aromatic  1.410  0.020  1.410
 R2Y  C4   C13  aromatic  1.411  0.020  1.411
 R2Y  C4   C5   aromatic  1.416  0.020  1.416
 R2Y  C13  C11  aromatic  1.438  0.020  1.438
 R2Y  C5   C7   aromatic  1.363  0.020  1.363
 R2Y  C11  N12  single    1.362  0.020  1.362
 R2Y  C11  N9   aromatic  1.313  0.020  1.313
 R2Y  C7   N9   aromatic  1.349  0.020  1.349
 R2Y  C5   H1   single    0.930  0.020  1.080
 R2Y  C16  H2   single    0.930  0.020  1.080
 R2Y  C14  H3   single    0.930  0.020  1.080
 R2Y  C3   H4   single    0.930  0.020  1.080
 R2Y  C15  H5   single    0.970  0.020  1.090
 R2Y  C15  H6   single    0.970  0.020  1.090
 R2Y  C57  H7   single    0.970  0.020  1.090
 R2Y  C58  H8   single    0.970  0.020  1.090
 R2Y  C58  H9   single    0.970  0.020  1.090
 R2Y  C62  H10  single    0.970  0.020  1.090
 R2Y  C62  H11  single    0.970  0.020  1.090
 R2Y  C41  H12  single    0.970  0.020  1.090
 R2Y  N43  H13  single    0.890  0.020  1.040
 R2Y  C46  H15  single    0.970  0.020  1.090
 R2Y  C47  H16  single    0.970  0.020  1.090
 R2Y  C47  H17  single    0.970  0.020  1.090
 R2Y  C49  H18  single    0.970  0.020  1.090
 R2Y  C49  H19  single    0.970  0.020  1.090
 R2Y  C51  H20  single    0.970  0.020  1.090
 R2Y  C51  H21  single    0.970  0.020  1.090
 R2Y  C53  H22  single    0.970  0.020  1.090
 R2Y  C53  H23  single    0.970  0.020  1.090
 R2Y  C55  H24  single    0.970  0.020  1.090
 R2Y  C55  H25  single    0.970  0.020  1.090
 R2Y  C38  H26  single    0.970  0.020  1.090
 R2Y  C38  H27  single    0.970  0.020  1.090
 R2Y  C60  H28  single    0.970  0.020  1.090
 R2Y  C61  H29  single    0.970  0.020  1.090
 R2Y  C61  H30  single    0.970  0.020  1.090
 R2Y  C61  H31  single    0.970  0.020  1.090
 R2Y  C69  H32  single    0.970  0.020  1.090
 R2Y  C69  H33  single    0.970  0.020  1.090
 R2Y  C69  H34  single    0.970  0.020  1.090
 R2Y  N69  H35  single    0.860  0.020  1.020
 R2Y  C7   H36  single    0.930  0.020  1.080
 R2Y  N12  H37  single    0.890  0.020  1.040
 R2Y  N12  H38  single    0.890  0.020  1.040

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
 R2Y  H1   C5   C7   121.08  3.000
 R2Y  H1   C5   C4   120.71  3.000
 R2Y  C7   C5   C4   118.21  3.000
 R2Y  C11  C13  C4   117.53  3.000
 R2Y  C11  C13  C14  123.56  3.000
 R2Y  C4   C13  C14  118.91  3.000
 R2Y  H2   C16  C18  120.00  3.000
 R2Y  H2   C16  C14  119.51  3.000
 R2Y  C18  C16  C14  120.49  3.000
 R2Y  H3   C14  C16  118.46  3.000
 R2Y  H3   C14  C13  120.54  3.000
 R2Y  C16  C14  C13  120.99  3.000
 R2Y  H4   C3   C18  119.94  3.000
 R2Y  H4   C3   C4   118.60  3.000
 R2Y  C18  C3   C4   121.46  3.000
 R2Y  C3   C4   C13  118.92  3.000
 R2Y  C13  C4   C5   118.57  3.000
 R2Y  C3   C4   C5   122.50  3.000
 R2Y  C15  C18  C3   120.44  3.000
 R2Y  C3   C18  C16  119.20  3.000
 R2Y  C15  C18  C16  120.36  3.000
 R2Y  N69  C63  C57  115.13  3.000
 R2Y  N69  C63  O68  124.42  3.000
 R2Y  C57  C63  O68  120.37  3.000
 R2Y  H7   C57  N56  110.62  3.000
 R2Y  H7   C57  C58  110.88  3.000
 R2Y  N56  C57  C58  104.13  3.000
 R2Y  H7   C57  C63  110.93  3.000
 R2Y  N56  C57  C63  109.44  3.000
 R2Y  C58  C57  C63  110.63  3.000
 R2Y  H9   C58  H8   108.24  3.000
 R2Y  H9   C58  C70  108.44  3.000
 R2Y  H8   C58  C70  112.89  3.000
 R2Y  H9   C58  C57  111.27  3.000
 R2Y  H8   C58  C57  112.58  3.000
 R2Y  C70  C58  C57  103.33  3.000
 R2Y  C62  C70  F2   112.45  3.000
 R2Y  C62  C70  F1   109.60  3.000
 R2Y  F2   C70  F1   105.97  3.000
 R2Y  C62  C70  C58  105.02  3.000
 R2Y  F2   C70  C58  113.56  3.000
 R2Y  F1   C70  C58  110.27  3.000
 R2Y  H11  C62  H10  108.64  3.000
 R2Y  H11  C62  N56  113.07  3.000
 R2Y  H10  C62  N56  112.57  3.000
 R2Y  H11  C62  C70  111.33  3.000
 R2Y  H10  C62  C70  109.89  3.000
 R2Y  N56  C62  C70  101.19  3.000
 R2Y  C71  N56  C62  127.65  3.000
 R2Y  C71  N56  C57  118.87  3.000
 R2Y  C62  N56  C57  113.01  3.000
 R2Y  O44  C71  C41  122.75  3.000
 R2Y  O44  C71  N56  120.20  3.000
 R2Y  C41  C71  N56  117.05  3.000
 R2Y  H12  C41  C38  108.57  3.000
 R2Y  H12  C41  N43  112.23  3.000
 R2Y  C38  C41  N43  110.94  3.000
 R2Y  H12  C41  C71  107.92  3.000
 R2Y  N43  C41  C71  108.73  3.000
 R2Y  C38  C41  C71  108.34  3.000
 R2Y  H13  N43  C46  109.29  3.000
 R2Y  H13  N43  C41  109.85  3.000
 R2Y  C46  N43  C41  114.97  3.000
 R2Y  H15  C46  C55  107.65  3.000
 R2Y  H15  C46  C47  107.41  3.000
 R2Y  C55  C46  C47  110.18  3.000
 R2Y  H15  C46  N43  107.26  3.000
 R2Y  C47  C46  N43  109.76  3.000
 R2Y  C55  C46  N43  114.29  3.000
 R2Y  H17  C47  H16  106.64  3.000
 R2Y  H17  C47  C49  111.01  3.000
 R2Y  H16  C47  C49  109.40  3.000
 R2Y  H17  C47  C46  108.81  3.000
 R2Y  H16  C47  C46  109.21  3.000
 R2Y  C49  C47  C46  111.62  3.000
 R2Y  H19  C49  H18  106.19  3.000
 R2Y  H19  C49  C51  109.28  3.000
 R2Y  H18  C49  C51  110.40  3.000
 R2Y  H19  C49  C47  109.32  3.000
 R2Y  H18  C49  C47  110.19  3.000
 R2Y  C51  C49  C47  111.32  3.000
 R2Y  H21  C51  H20  106.51  3.000
 R2Y  H21  C51  C53  109.33  3.000
 R2Y  H20  C51  C53  110.24  3.000
 R2Y  H21  C51  C49  109.17  3.000
 R2Y  H20  C51  C49  110.25  3.000
 R2Y  C53  C51  C49  111.21  3.000
 R2Y  H23  C53  H22  106.35  3.000
 R2Y  H23  C53  C55  110.25  3.000
 R2Y  H22  C53  C55  109.06  3.000
 R2Y  H23  C53  C51  110.40  3.000
 R2Y  H22  C53  C51  109.26  3.000
 R2Y  C55  C53  C51  111.38  3.000
 R2Y  H25  C55  H24  106.56  3.000
 R2Y  H25  C55  C53  109.65  3.000
 R2Y  H24  C55  C53  110.08  3.000
 R2Y  H25  C55  C46  108.75  3.000
 R2Y  H24  C55  C46  110.50  3.000
 R2Y  C53  C55  C46  111.18  3.000
 R2Y  H27  C38  H26  106.24  3.000
 R2Y  H27  C38  C60  108.11  3.000
 R2Y  H26  C38  C60  109.52  3.000
 R2Y  H27  C38  C41  109.07  3.000
 R2Y  H26  C38  C41  108.05  3.000
 R2Y  C60  C38  C41  115.47  3.000
 R2Y  H28  C60  C69  107.26  3.000
 R2Y  H28  C60  C61  108.20  3.000
 R2Y  C69  C60  C61  110.56  3.000
 R2Y  H28  C60  C38  109.12  3.000
 R2Y  C61  C60  C38  112.21  3.000
 R2Y  C69  C60  C38  109.35  3.000
 R2Y  H31  C61  H30  107.59  3.000
 R2Y  H31  C61  H29  106.96  3.000
 R2Y  H30  C61  H29  107.74  3.000
 R2Y  H31  C61  C60  110.89  3.000
 R2Y  H30  C61  C60  110.90  3.000
 R2Y  H29  C61  C60  112.53  3.000
 R2Y  H34  C69  H33  107.73  3.000
 R2Y  H34  C69  H32  107.77  3.000
 R2Y  H33  C69  H32  107.81  3.000
 R2Y  H34  C69  C60  110.77  3.000
 R2Y  H33  C69  C60  111.06  3.000
 R2Y  H32  C69  C60  111.54  3.000
 R2Y  H35  N69  C63  118.59  3.000
 R2Y  H35  N69  C15  117.23  3.000
 R2Y  C63  N69  C15  123.72  3.000
 R2Y  H36  C7   N9   115.38  3.000
 R2Y  H36  C7   C5   120.25  3.000
 R2Y  N9   C7   C5   124.37  3.000
 R2Y  C11  N9   C7   118.94  3.000
 R2Y  N12  C11  N9   117.37  3.000
 R2Y  N9   C11  C13  122.33  3.000
 R2Y  N12  C11  C13  120.27  3.000
 R2Y  H38  N12  H37  113.18  3.000
 R2Y  H38  N12  C11  118.64  3.000
 R2Y  H37  N12  C11  115.15  3.000
 R2Y  H6   C15  H5   107.03  3.000
 R2Y  H6   C15  N69  108.32  3.000
 R2Y  H5   C15  N69  108.40  3.000
 R2Y  H6   C15  C18  110.05  3.000
 R2Y  H5   C15  C18  109.76  3.000
 R2Y  N69  C15  C18  113.10  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
 R2Y  CONST_01  C18  C3   C4   C5    180.00   0.0  0
 R2Y  CONST_02  C14  C13  C4   C5    180.00   0.0  0
 R2Y  CONST_03  C11  C13  C4   C5      0.00   0.0  0
 R2Y  CONST_04  C11  N9   C7   C5      0.00   0.0  0
 R2Y  CONST_05  C18  C16  C14  C13     0.00   0.0  0
 R2Y  CONST_06  C18  C3   C4   C13     0.00   0.0  0
 R2Y  CONST_07  C7   C5   C4   C13     0.00   0.0  0
 R2Y  CONST_08  C7   N9   C11  C13     0.00   0.0  0
 R2Y  CONST_09  C4   C3   C18  C16     0.00   0.0  0
 R2Y  CONST_10  C4   C13  C14  C16     0.00   0.0  0
 R2Y  CONST_11  C11  C13  C14  C16   180.00   0.0  0
 R2Y  CONST_12  C3   C18  C16  C14     0.00   0.0  0
 R2Y  CONST_13  C3   C4   C13  C14     0.00   0.0  0
 R2Y  CONST_14  N9   C11  C13  C14   180.00   0.0  0
 R2Y  CONST_15  C11  C13  C4   C3    180.00   0.0  0
 R2Y  CONST_16  C7   C5   C4   C3    180.00   0.0  0
 R2Y  CONST_17  N9   C11  C13  C4      0.00   0.0  0
 R2Y  CONST_18  N9   C7   C5   C4      0.00   0.0  0
 R2Y  CONST_19  C15  C18  C16  C14   180.00   0.0  0
 R2Y  CONST_20  N12  C11  C13  C14     0.00   0.0  0
 R2Y  CONST_21  C15  C18  C3   C4    180.00   0.0  0
 R2Y  CONST_22  N12  C11  C13  C4    180.00   0.0  0
 R2Y  CONST_23  N12  C11  N9   C7    180.00   0.0  0
 R2Y  CONST_24  H4   C3   C4   C5      0.00   0.0  0
 R2Y  CONST_25  H2   C16  C14  C13   180.00   0.0  0
 R2Y  CONST_26  H1   C5   C4   C13   180.00   0.0  0
 R2Y  CONST_27  H3   C14  C13  C4    180.00   0.0  0
 R2Y  CONST_28  H36  C7   C5   C4    180.00   0.0  0
 R2Y  CONST_29  C41  C71  N56  C57   180.00   0.0  0
 R2Y  CONST_30  O44  C71  N56  C57     0.00   0.0  0
 R2Y  CONST_31  C41  C71  N56  C62     0.00   0.0  0
 R2Y  CONST_32  O44  C71  N56  C62   180.00   0.0  0
 R2Y  CONST_33  H37  N12  C11  C13   180.00   0.0  0
 R2Y  CONST_35  C57  C63  N69  C15   180.00   0.0  0
 R2Y  CONST_36  H35  N69  C63  C57     0.00   0.0  0
 R2Y  CONST_37  O68  C63  N69  C15     0.00   0.0  0
 R2Y  Var_01    C62  C70  C58  C57    34.21  30.0  1
 R2Y  Var_02    C70  C62  N56  C57    24.26  30.0  1
 R2Y  Var_03    N56  C62  C70  C58   -35.56  30.0  1
 R2Y  Var_04    C51  C53  C55  C46   -56.05  30.0  1
 R2Y  Var_05    C51  C49  C47  C46    55.72  30.0  1
 R2Y  Var_06    C53  C51  C49  C47   -54.47  30.0  1
 R2Y  Var_07    C55  C53  C51  C49    54.81  30.0  1
 R2Y  Var_08    N69  C15  C18  C16   -59.99  30.0  2
 R2Y  Var_09    C63  N69  C15  C18    97.23  30.0  1
 R2Y  Var_10    C69  C60  C38  C41  -178.87  30.0  3
 R2Y  Var_11    H32  C69  C60  C38    58.21  30.0  3
 R2Y  Var_12    H29  C61  C60  C38   -62.32  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
 R2Y  chir_01  C57  C58  N56  C63  positiv
 R2Y  chir_02  C41  N43  C38  C71  positiv
 R2Y  chir_03  C46  N43  C55  C47  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
 R2Y  plan-1  O68  0.020
 R2Y  plan-1  C63  0.020
 R2Y  plan-1  C57  0.020
 R2Y  plan-1  N69  0.020
 R2Y  plan-1  H35  0.020
 R2Y  plan-1  C15  0.020
 R2Y  plan-2  C5   0.020
 R2Y  plan-2  C13  0.020
 R2Y  plan-2  C16  0.020
 R2Y  plan-2  C14  0.020
 R2Y  plan-2  C3   0.020
 R2Y  plan-2  C4   0.020
 R2Y  plan-2  C18  0.020
 R2Y  plan-2  C7   0.020
 R2Y  plan-2  N9   0.020
 R2Y  plan-2  C11  0.020
 R2Y  plan-2  N12  0.020
 R2Y  plan-2  H1   0.020
 R2Y  plan-2  H2   0.020
 R2Y  plan-2  H3   0.020
 R2Y  plan-2  H4   0.020
 R2Y  plan-2  H36  0.020
 R2Y  plan-2  C15  0.020
 R2Y  plan-3  C11  0.020
 R2Y  plan-3  N12  0.020
 R2Y  plan-3  H37  0.020
 R2Y  plan-3  H38  0.020
 R2Y  plan-4  C57  0.020
 R2Y  plan-4  C62  0.020
 R2Y  plan-4  N56  0.020
 R2Y  plan-4  C71  0.020
 R2Y  plan-4  C41  0.020
 R2Y  plan-4  O44  0.020

