# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 04:55:23 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](NC(=O)CCc1ccccc1C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccccc3Cl
#
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
 OEU  OEU  N-{(2S)-1-[(2-chlorobenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[3-(2-methylphenyl)propanoyl]-L-threoninamide  peptide  75  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OEU
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
 OEU  C28   C   C     0   0.575   -4.1116  -0.5766   0.7598
 OEU  C38   C   CH3   0  -0.749   -8.3540  -2.1815   0.0185
 OEU  C33   C   CR6   0   0.056   -8.5129  -0.9154  -0.7753
 OEU  C34   C   CR16  0  -0.294   -9.5269  -0.8131  -1.7251
 OEU  C35   C   CR16  0  -0.260   -9.7056   0.3417  -2.4750
 OEU  C37   C   CR16  0  -0.259   -8.8595   1.4227  -2.2796
 OEU  C36   C   CR16  0  -0.304   -7.8477   1.3330  -1.3334
 OEU  C32   C   CR6   0   0.095   -7.6606   0.1802  -0.5754
 OEU  C31   C   CH2   0  -0.516   -6.5304   0.1254   0.4175
 OEU  C9    C   CH2   0  -0.588   -5.2747  -0.4758  -0.2059
 OEU  O29   O   O     0  -0.489   -4.1557  -0.1427   1.8998
 OEU  N19   N   NH1   0  -0.647   -3.0247  -1.1927   0.2476
 OEU  C18   C   CH1   0  -0.260   -1.7709  -1.3065   0.9427
 OEU  C16   C   C     0   0.576   -0.6371  -0.8961   0.0049
 OEU  O17   O   O     0  -0.479   -0.7842  -0.8420  -1.2051
 OEU  C20   C   CH1   0   0.043   -1.5185  -2.7355   1.4700
 OEU  O21   O   OH1   0  -0.660   -1.3285  -3.6367   0.4032
 OEU  C39   C   CH3   0  -0.691   -2.6120  -3.1913   2.4200
 OEU  N14   N   NH1   0  -0.626    0.5157  -0.6240   0.6358
 OEU  C12   C   CH1   0  -0.240    1.7505  -0.2779  -0.0232
 OEU  C10   C   C     0   0.581    2.8343  -1.2705   0.3864
 OEU  O11   O   O     0  -0.487    2.9135  -1.6755   1.5352
 OEU  C13   C   CH2   0  -0.411    2.2040   1.1372   0.3508
 OEU  C15   C   CH2   0  -0.515    1.2461   2.2151  -0.1540
 OEU  C22   C   CR6   0   0.136    1.6763   3.5811   0.3028
 OEU  C23   C   CR16  0  -0.311    1.2260   4.0949   1.5173
 OEU  C24   C   CR16  0  -0.311    2.5692   4.3414  -0.4493
 OEU  C25   C   CR16  0  -0.239    1.6545   5.3355   1.9703
 OEU  C27   C   CR16  0  -0.240    3.0013   5.5827  -0.0005
 OEU  C26   C   CR16  0  -0.273    2.5455   6.0840   1.2119
 OEU  C4    C   CR16  0  -0.275    8.2928  -0.5595  -2.2599
 OEU  C5    C   CR16  0  -0.198    7.7308   0.0172  -1.1296
 OEU  C6    C   CR6   0  -0.103    6.6341  -0.5843  -0.5335
 OEU  C8    C   CH2   0  -0.357    4.8728  -2.4071  -0.4054
 OEU  N30   N   NH1   0  -0.623    3.6877  -1.5993  -0.5932
 OEU  C1    C   CR6   0   0.177    6.0752  -1.7582  -1.0350
 OEU  C2    C   CR16  0  -0.315    6.6593  -2.3147  -2.1688
 OEU  C3    C   CR16  0  -0.230    7.7587  -1.7286  -2.7802
 OEU  H38   H   HCH3  0   0.244   -7.3706  -2.6323  -0.1267
 OEU  H38A  H   HCH3  0   0.247   -8.4633  -2.0033   1.0904
 OEU  H38B  H   HCH3  0   0.252   -9.0990  -2.9221  -0.2697
 OEU  H35   H   HCR6  0   0.251  -10.5031   0.3941  -3.2048
 OEU  H37   H   HCR6  0   0.250   -8.9867   2.3312  -2.8544
 OEU  H36   H   HCR6  0   0.243   -7.1874   2.1786  -1.1748
 OEU  H31   H   HCH2  0   0.255   -6.3120   1.1340   0.7716
 OEU  H31A  H   HCH2  0   0.249   -6.8213  -0.4534   1.2960
 OEU  H9    H   HCH2  0   0.282   -4.9603   0.1266  -1.0642
 OEU  H9A   H   HCH2  0   0.275   -5.4819  -1.4720  -0.6076
 OEU  HN19  H   HNH1  0   0.398   -3.0289  -1.4266  -0.7337
 OEU  H18   H   HCH1  0   0.288   -1.7903  -0.6304   1.8006
 OEU  H20   H   HCH1  0   0.237   -0.5711  -2.7206   2.0166
 OEU  HO21  H   HOH1  0   0.445   -2.1790  -3.7914  -0.0225
 OEU  H39   H   HCH3  0   0.228   -3.5729  -3.2785   1.9096
 OEU  H39A  H   HCH3  0   0.247   -2.3631  -4.1670   2.8378
 OEU  H39B  H   HCH3  0   0.236   -2.7332  -2.4901   3.2449
 OEU  HN14  H   HNH1  0   0.403    0.5426  -0.6756   1.6432
 OEU  H12   H   HCH1  0   0.281    1.5768  -0.3272  -1.0993
 OEU  H13   H   HCH2  0   0.249    3.1995   1.3110  -0.0654
 OEU  H13A  H   HCH2  0   0.245    2.3061   1.2068   1.4379
 OEU  H15   H   HCH2  0   0.249    1.2063   2.1764  -1.2453
 OEU  H15A  H   HCH2  0   0.249    0.2357   2.0107   0.2071
 OEU  H23   H   HCR6  0   0.246    0.5292   3.5172   2.1142
 OEU  H24   H   HCR6  0   0.246    2.9289   3.9605  -1.3985
 OEU  H25   H   HCR6  0   0.253    1.2903   5.7181   2.9153
 OEU  H27   H   HCR6  0   0.253    3.6941   6.1599  -0.5996
 OEU  H26   H   HCR6  0   0.253    2.8799   7.0524   1.5609
 OEU  H4    H   HCR6  0   0.270    9.1478  -0.0903  -2.7280
 OEU  H5    H   HCR6  0   0.281    8.1436   0.9271  -0.7153
 OEU  H8    H   HCH2  0   0.274    5.0210  -2.5497   0.6643
 OEU  H8A   H   HCH2  0   0.273    4.7267  -3.3969  -0.8434
 OEU  HN30  H   HNH1  0   0.406    3.5001  -1.2708  -1.5273
 OEU  H2    H   HCR6  0   0.265    6.2403  -3.2263  -2.5773
 OEU  H3    H   HCR6  0   0.264    8.1932  -2.1838  -3.6600
 OEU  CL7   CL  CL    0  -0.119    5.9622   0.1517   0.8869
 OEU  H34   H   HCR6  0   0.244  -10.1913  -1.6554  -1.8802

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
 OEU  C5   C4    aromatic  1.388  0.020  1.388
 OEU  C4   C3    aromatic  1.387  0.020  1.387
 OEU  C4   H4    single    0.930  0.020  1.080
 OEU  C6   C5    aromatic  1.386  0.020  1.386
 OEU  C5   H5    single    0.930  0.020  1.080
 OEU  CL7  C6    single    1.735  0.020  1.735
 OEU  C6   C1    aromatic  1.394  0.020  1.394
 OEU  C8   C1    single    1.504  0.020  1.504
 OEU  C8   N30   single    1.446  0.020  1.446
 OEU  C8   H8    single    0.970  0.020  1.090
 OEU  C8   H8A   single    0.970  0.020  1.090
 OEU  N30  C10   single    1.340  0.020  1.340
 OEU  O11  C10   double    1.221  0.020  1.221
 OEU  C10  C12   single    1.526  0.020  1.526
 OEU  C13  C12   single    1.532  0.020  1.532
 OEU  C13  C15   single    1.528  0.020  1.528
 OEU  C13  H13   single    0.970  0.020  1.090
 OEU  C13  H13A  single    0.970  0.020  1.090
 OEU  C15  C22   single    1.503  0.020  1.503
 OEU  C15  H15   single    0.970  0.020  1.090
 OEU  C15  H15A  single    0.970  0.020  1.090
 OEU  C39  C20   single    1.519  0.020  1.519
 OEU  C20  C18   single    1.544  0.020  1.544
 OEU  C20  O21   single    1.409  0.020  1.409
 OEU  C20  H20   single    0.970  0.020  1.090
 OEU  C23  C22   aromatic  1.394  0.020  1.394
 OEU  C22  C24   aromatic  1.393  0.020  1.393
 OEU  C24  C27   aromatic  1.389  0.020  1.389
 OEU  C24  H24   single    0.930  0.020  1.080
 OEU  C25  C26   aromatic  1.389  0.020  1.389
 OEU  C26  C27   aromatic  1.389  0.020  1.389
 OEU  C26  H26   single    0.930  0.020  1.080
 OEU  N19  C28   single    1.350  0.020  1.350
 OEU  O29  C28   double    1.221  0.020  1.221
 OEU  C28  C9    single    1.515  0.020  1.515
 OEU  C38  C33   single    1.503  0.020  1.503
 OEU  C38  H38   single    0.970  0.020  1.090
 OEU  C38  H38A  single    0.970  0.020  1.090
 OEU  C38  H38B  single    0.970  0.020  1.090
 OEU  C32  C33   aromatic  1.402  0.020  1.402
 OEU  C33  C34   aromatic  1.393  0.020  1.393
 OEU  C34  C35   aromatic  1.388  0.020  1.388
 OEU  C34  H34   single    0.930  0.020  1.080
 OEU  C37  C35   aromatic  1.387  0.020  1.387
 OEU  C35  H35   single    0.930  0.020  1.080
 OEU  C36  C37   aromatic  1.388  0.020  1.388
 OEU  C37  H37   single    0.930  0.020  1.080
 OEU  C32  C36   aromatic  1.392  0.020  1.392
 OEU  C36  H36   single    0.930  0.020  1.080
 OEU  C31  C32   single    1.505  0.020  1.505
 OEU  C9   C31   single    1.525  0.020  1.525
 OEU  C31  H31   single    0.970  0.020  1.090
 OEU  C31  H31A  single    0.970  0.020  1.090
 OEU  C9   H9    single    0.970  0.020  1.090
 OEU  C9   H9A   single    0.970  0.020  1.090
 OEU  C18  N19   single    1.438  0.020  1.438
 OEU  N19  HN19  single    0.860  0.020  1.020
 OEU  C16  C18   single    1.528  0.020  1.528
 OEU  C18  H18   single    0.970  0.020  1.090
 OEU  C39  H39   single    0.970  0.020  1.090
 OEU  C39  H39A  single    0.970  0.020  1.090
 OEU  C39  H39B  single    0.970  0.020  1.090
 OEU  O21  HO21  single    0.850  0.020  0.980
 OEU  N14  C16   single    1.342  0.020  1.342
 OEU  O17  C16   double    1.220  0.020  1.220
 OEU  C12  N14   single    1.442  0.020  1.442
 OEU  N14  HN14  single    0.860  0.020  1.020
 OEU  C12  H12   single    0.970  0.020  1.090
 OEU  C23  C25   aromatic  1.388  0.020  1.388
 OEU  C23  H23   single    0.930  0.020  1.080
 OEU  C25  H25   single    0.930  0.020  1.080
 OEU  C27  H27   single    0.930  0.020  1.080
 OEU  N30  HN30  single    0.860  0.020  1.020
 OEU  C1   C2    aromatic  1.391  0.020  1.391
 OEU  C2   C3    aromatic  1.388  0.020  1.388
 OEU  C2   H2    single    0.930  0.020  1.080
 OEU  C3   H3    single    0.930  0.020  1.080

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
 OEU  N19   C28  O29   123.06  3.000
 OEU  O29   C28  C9    122.96  3.000
 OEU  N19   C28  C9    113.98  3.000
 OEU  H38B  C38  H38A  107.59  3.000
 OEU  H38B  C38  H38   107.47  3.000
 OEU  H38A  C38  H38   106.75  3.000
 OEU  H38B  C38  C33   111.14  3.000
 OEU  H38A  C38  C33   111.74  3.000
 OEU  H38   C38  C33   111.90  3.000
 OEU  C32   C33  C34   118.83  3.000
 OEU  C34   C33  C38   119.93  3.000
 OEU  C32   C33  C38   121.24  3.000
 OEU  H34   C34  C35   119.35  3.000
 OEU  H34   C34  C33   119.12  3.000
 OEU  C35   C34  C33   121.53  3.000
 OEU  H35   C35  C37   120.45  3.000
 OEU  H35   C35  C34   119.95  3.000
 OEU  C37   C35  C34   119.59  3.000
 OEU  H37   C37  C36   120.12  3.000
 OEU  H37   C37  C35   120.52  3.000
 OEU  C36   C37  C35   119.37  3.000
 OEU  H36   C36  C32   118.95  3.000
 OEU  H36   C36  C37   119.55  3.000
 OEU  C32   C36  C37   121.50  3.000
 OEU  C31   C32  C36   119.35  3.000
 OEU  C31   C32  C33   121.45  3.000
 OEU  C36   C32  C33   119.18  3.000
 OEU  H31A  C31  H31   106.40  3.000
 OEU  H31A  C31  C9    109.84  3.000
 OEU  H31   C31  C9    109.40  3.000
 OEU  H31A  C31  C32   110.50  3.000
 OEU  H31   C31  C32   109.31  3.000
 OEU  C9    C31  C32   111.27  3.000
 OEU  H9A   C9   H9    105.52  3.000
 OEU  H9A   C9   C31   110.67  3.000
 OEU  H9    C9   C31   109.88  3.000
 OEU  H9A   C9   C28   108.59  3.000
 OEU  H9    C9   C28   108.42  3.000
 OEU  C31   C9   C28   113.43  3.000
 OEU  HN19  N19  C18   117.10  3.000
 OEU  HN19  N19  C28   118.13  3.000
 OEU  C18   N19  C28   123.67  3.000
 OEU  H18   C18  C20   107.91  3.000
 OEU  H18   C18  C16   109.21  3.000
 OEU  C20   C18  C16   109.69  3.000
 OEU  H18   C18  N19   108.37  3.000
 OEU  C16   C18  N19   109.21  3.000
 OEU  C20   C18  N19   112.39  3.000
 OEU  N14   C16  O17   124.12  3.000
 OEU  O17   C16  C18   122.09  3.000
 OEU  N14   C16  C18   113.79  3.000
 OEU  H20   C20  C39   108.37  3.000
 OEU  H20   C20  O21   105.67  3.000
 OEU  C39   C20  O21   112.25  3.000
 OEU  H20   C20  C18   107.44  3.000
 OEU  O21   C20  C18   110.82  3.000
 OEU  C39   C20  C18   111.94  3.000
 OEU  HO21  O21  C20   108.54  3.000
 OEU  H39B  C39  H39A  108.14  3.000
 OEU  H39B  C39  H39   107.91  3.000
 OEU  H39A  C39  H39   107.98  3.000
 OEU  H39B  C39  C20   111.14  3.000
 OEU  H39A  C39  C20   110.13  3.000
 OEU  H39   C39  C20   111.43  3.000
 OEU  HN14  N14  C12   116.47  3.000
 OEU  HN14  N14  C16   118.81  3.000
 OEU  C12   N14  C16   124.71  3.000
 OEU  H12   C12  C13   109.24  3.000
 OEU  H12   C12  C10   110.40  3.000
 OEU  C13   C12  C10   108.97  3.000
 OEU  H12   C12  N14   107.67  3.000
 OEU  C13   C12  N14   111.32  3.000
 OEU  C10   C12  N14   109.23  3.000
 OEU  N30   C10  O11   124.42  3.000
 OEU  O11   C10  C12   120.97  3.000
 OEU  N30   C10  C12   114.56  3.000
 OEU  H13A  C13  H13   106.45  3.000
 OEU  H13A  C13  C15   110.00  3.000
 OEU  H13   C13  C15   109.45  3.000
 OEU  H13A  C13  C12   109.20  3.000
 OEU  H13   C13  C12   108.87  3.000
 OEU  C15   C13  C12   112.67  3.000
 OEU  H15A  C15  H15   106.85  3.000
 OEU  H15A  C15  C22   109.53  3.000
 OEU  H15   C15  C22   110.25  3.000
 OEU  H15A  C15  C13   109.79  3.000
 OEU  H15   C15  C13   109.13  3.000
 OEU  C22   C15  C13   111.18  3.000
 OEU  C24   C22  C23   118.45  3.000
 OEU  C24   C22  C15   121.02  3.000
 OEU  C23   C22  C15   120.49  3.000
 OEU  H23   C23  C25   119.66  3.000
 OEU  H23   C23  C22   119.41  3.000
 OEU  C25   C23  C22   120.93  3.000
 OEU  H24   C24  C27   119.58  3.000
 OEU  H24   C24  C22   119.57  3.000
 OEU  C27   C24  C22   120.84  3.000
 OEU  H25   C25  C26   120.13  3.000
 OEU  H25   C25  C23   119.78  3.000
 OEU  C26   C25  C23   120.09  3.000
 OEU  H27   C27  C26   120.04  3.000
 OEU  H27   C27  C24   119.79  3.000
 OEU  C26   C27  C24   120.17  3.000
 OEU  H26   C26  C27   120.20  3.000
 OEU  H26   C26  C25   120.29  3.000
 OEU  C27   C26  C25   119.51  3.000
 OEU  H4    C4   C3    120.52  3.000
 OEU  H4    C4   C5    119.48  3.000
 OEU  C3    C4   C5    120.00  3.000
 OEU  H5    C5   C6    120.17  3.000
 OEU  H5    C5   C4    120.46  3.000
 OEU  C6    C5   C4    119.37  3.000
 OEU  CL7   C6   C1    119.77  3.000
 OEU  C1    C6   C5    121.89  3.000
 OEU  CL7   C6   C5    118.33  3.000
 OEU  H8A   C8   H8    107.06  3.000
 OEU  H8A   C8   C1    109.26  3.000
 OEU  H8    C8   C1    111.03  3.000
 OEU  H8A   C8   N30   110.15  3.000
 OEU  H8    C8   N30   108.18  3.000
 OEU  C1    C8   N30   111.08  3.000
 OEU  HN30  N30  C8    117.06  3.000
 OEU  HN30  N30  C10   118.62  3.000
 OEU  C8    N30  C10   124.32  3.000
 OEU  C2    C1   C8    120.27  3.000
 OEU  C2    C1   C6    117.50  3.000
 OEU  C8    C1   C6    122.23  3.000
 OEU  H2    C2   C3    119.71  3.000
 OEU  H2    C2   C1    118.78  3.000
 OEU  C3    C2   C1    121.51  3.000
 OEU  H3    C3   C2    119.93  3.000
 OEU  H3    C3   C4    120.35  3.000
 OEU  C2    C3   C4    119.73  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
 OEU  CONST_01  C37   C36  C32  C33     0.00   0.0  0
 OEU  CONST_02  C37   C35  C34  C33     0.00   0.0  0
 OEU  CONST_03  C36   C32  C33  C34     0.00   0.0  0
 OEU  CONST_04  C36   C37  C35  C34     0.00   0.0  0
 OEU  CONST_05  C32   C33  C34  C35     0.00   0.0  0
 OEU  CONST_06  C32   C36  C37  C35     0.00   0.0  0
 OEU  CONST_07  C26   C25  C23  C22     0.00   0.0  0
 OEU  CONST_08  C26   C27  C24  C22     0.00   0.0  0
 OEU  CONST_09  C27   C24  C22  C23     0.00   0.0  0
 OEU  CONST_10  C27   C26  C25  C23     0.00   0.0  0
 OEU  CONST_11  C25   C23  C22  C24     0.00   0.0  0
 OEU  CONST_12  C25   C26  C27  C24     0.00   0.0  0
 OEU  CONST_13  C1    C6   C5   C4      0.00   0.0  0
 OEU  CONST_14  C1    C2   C3   C4      0.00   0.0  0
 OEU  CONST_15  C2    C3   C4   C5      0.00   0.0  0
 OEU  CONST_16  C2    C1   C6   C5      0.00   0.0  0
 OEU  CONST_17  C3    C4   C5   C6      0.00   0.0  0
 OEU  CONST_18  C3    C2   C1   C6      0.00   0.0  0
 OEU  CONST_19  C36   C32  C33  C38   180.00   0.0  0
 OEU  CONST_20  C35   C34  C33  C38   180.00   0.0  0
 OEU  CONST_21  C31   C32  C33  C34   180.00   0.0  0
 OEU  CONST_22  C31   C32  C36  C37   180.00   0.0  0
 OEU  CONST_23  C25   C23  C22  C15   180.00   0.0  0
 OEU  CONST_24  C27   C24  C22  C15   180.00   0.0  0
 OEU  CONST_25  CL7   C6   C5   C4    180.00   0.0  0
 OEU  CONST_26  C8    C1   C6   C5    180.00   0.0  0
 OEU  CONST_27  C3    C2   C1   C8    180.00   0.0  0
 OEU  CONST_28  CL7   C6   C1   C2    180.00   0.0  0
 OEU  CONST_29  H36   C36  C32  C33   180.00   0.0  0
 OEU  CONST_30  H35   C35  C34  C33   180.00   0.0  0
 OEU  CONST_31  H37   C37  C35  C34   180.00   0.0  0
 OEU  CONST_32  H34   C34  C35  C37   180.00   0.0  0
 OEU  CONST_33  H25   C25  C23  C22   180.00   0.0  0
 OEU  CONST_34  H27   C27  C24  C22   180.00   0.0  0
 OEU  CONST_35  H24   C24  C22  C23   180.00   0.0  0
 OEU  CONST_36  H26   C26  C25  C23   180.00   0.0  0
 OEU  CONST_37  H23   C23  C22  C24   180.00   0.0  0
 OEU  CONST_38  H2    C2   C3   C4    180.00   0.0  0
 OEU  CONST_39  H3    C3   C4   C5    180.00   0.0  0
 OEU  CONST_40  H4    C4   C5   C6    180.00   0.0  0
 OEU  CONST_41  H5    C5   C6   C1    180.00   0.0  0
 OEU  CONST_42  C18   N19  C28  C9    180.00   0.0  0
 OEU  CONST_43  C18   N19  C28  O29     0.00   0.0  0
 OEU  CONST_44  C12   N14  C16  C18   180.00   0.0  0
 OEU  CONST_45  C12   N14  C16  O17     0.00   0.0  0
 OEU  CONST_46  C8    N30  C10  C12   180.00   0.0  0
 OEU  CONST_47  C8    N30  C10  O11     0.00   0.0  0
 OEU  CONST_48  HN19  N19  C28  C9      0.00   0.0  0
 OEU  CONST_49  HN14  N14  C16  C18     0.00   0.0  0
 OEU  CONST_50  HN30  N30  C10  C12     0.00   0.0  0
 OEU  Var_01    C9    C31  C32  C33    86.02  30.0  1
 OEU  Var_02    C23   C22  C15  C13   -89.39  30.0  2
 OEU  Var_03    N30   C8   C1   C6     68.69  30.0  3
 OEU  Var_04    H38   C38  C33  C34   120.60  30.0  2
 OEU  Var_05    C32   C31  C9   C28  -178.99  30.0  3
 OEU  Var_06    C22   C15  C13  C12   176.50  30.0  3
 OEU  Var_07    C1    C8   N30  C10  -131.07  30.0  2
 OEU  Var_08    N19   C28  C9   C31   175.59  30.0  1

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
 OEU  chir_01  C18  C20  N19  C16  positiv
 OEU  chir_02  C20  O21  C18  C39  negativ
 OEU  chir_03  C12  N14  C10  C13  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
 OEU  plan-1  C38   0.020
 OEU  plan-1  C33   0.020
 OEU  plan-1  C34   0.020
 OEU  plan-1  C35   0.020
 OEU  plan-1  C37   0.020
 OEU  plan-1  C36   0.020
 OEU  plan-1  C32   0.020
 OEU  plan-1  C31   0.020
 OEU  plan-1  H35   0.020
 OEU  plan-1  H37   0.020
 OEU  plan-1  H36   0.020
 OEU  plan-1  H34   0.020
 OEU  plan-2  C15   0.020
 OEU  plan-2  C22   0.020
 OEU  plan-2  C23   0.020
 OEU  plan-2  C24   0.020
 OEU  plan-2  C25   0.020
 OEU  plan-2  C27   0.020
 OEU  plan-2  C26   0.020
 OEU  plan-2  H23   0.020
 OEU  plan-2  H24   0.020
 OEU  plan-2  H25   0.020
 OEU  plan-2  H27   0.020
 OEU  plan-2  H26   0.020
 OEU  plan-3  C4    0.020
 OEU  plan-3  C5    0.020
 OEU  plan-3  C6    0.020
 OEU  plan-3  C8    0.020
 OEU  plan-3  C1    0.020
 OEU  plan-3  C2    0.020
 OEU  plan-3  C3    0.020
 OEU  plan-3  H4    0.020
 OEU  plan-3  H5    0.020
 OEU  plan-3  H2    0.020
 OEU  plan-3  H3    0.020
 OEU  plan-3  CL7   0.020
 OEU  plan-4  C28   0.020
 OEU  plan-4  C9    0.020
 OEU  plan-4  O29   0.020
 OEU  plan-4  N19   0.020
 OEU  plan-4  C18   0.020
 OEU  plan-4  HN19  0.020
 OEU  plan-5  C18   0.020
 OEU  plan-5  C16   0.020
 OEU  plan-5  O17   0.020
 OEU  plan-5  N14   0.020
 OEU  plan-5  C12   0.020
 OEU  plan-5  HN14  0.020
 OEU  plan-6  C12   0.020
 OEU  plan-6  C10   0.020
 OEU  plan-6  O11   0.020
 OEU  plan-6  C8    0.020
 OEU  plan-6  N30   0.020
 OEU  plan-6  HN30  0.020

