# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:09:03 2022
#   Inital geometry file: a 195 line input string
#   Ligand name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C
#
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
 1UN  1UN  (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide  ligand  85  40  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1UN
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
 1UN  C1    C  CH1   0  -0.236  -2.6458  -1.6366  -4.0595
 1UN  C2    C  CH1   0  -0.242  -1.8727  -1.2861  -5.3321
 1UN  C3    C  CH2   0  -0.423  -2.8063  -1.1633  -6.5359
 1UN  C4    C  CH2   0  -0.440  -3.9705  -0.2089  -6.2846
 1UN  C5    C  CH2   0  -0.431  -4.7326  -0.5929  -5.0199
 1UN  C6    C  CH2   0  -0.419  -3.8038  -0.6691  -3.8120
 1UN  N7    N  NT    0  -0.420  -0.9371  -0.4923  -2.6673
 1UN  C8    C  CH1   0  -0.150  -0.1639  -0.1506  -3.8530
 1UN  C9    C  CH2   0  -0.434  -1.0519  -0.0251  -5.0918
 1UN  C10   C  CH2   0  -0.290  -1.6885  -1.7228  -2.8807
 1UN  C11   C  C     0   0.524   0.5412   1.1929  -3.6555
 1UN  N12   N  NH1   0  -0.643   1.8517   1.1749  -3.9331
 1UN  C13   C  CT    0   0.101   2.7843   2.3058  -3.8626
 1UN  C14   C  CH3   0  -0.681   4.1374   1.7694  -4.3262
 1UN  C15   C  CH3   0  -0.646   2.3469   3.4331  -4.7981
 1UN  C16   C  CH3   0  -0.642   2.9081   2.8037  -2.4214
 1UN  O17   O  O     0  -0.493  -0.0812   2.1864  -3.3076
 1UN  C18   C  CH2   0  -0.323  -0.0668  -0.5918  -1.5078
 1UN  C19   C  CH1   0   0.026  -0.7965  -0.7551  -0.1741
 1UN  C20   C  CH1   0  -0.123   0.0007  -0.1166   0.9790
 1UN  O21   O  OH1   0  -0.661  -1.1273  -2.0902   0.1468
 1UN  N22   N  NH1   0  -0.616  -0.7439  -0.2516   2.2079
 1UN  C23   C  CH2   0  -0.592   1.3913  -0.7388   1.1244
 1UN  C24   C  C     0   0.484  -1.0337   0.7638   3.0406
 1UN  O25   O  O     0  -0.477  -0.7945   1.9365   2.7942
 1UN  C29   C  CR6   0  -0.071  -1.6494   0.3320   4.3362
 1UN  C30   C  CR16  0  -0.293  -0.9395  -0.5854   5.1071
 1UN  C31   C  CR16  0  -0.249  -1.4196  -0.9557   6.3532
 1UN  C32   C  CR16  0  -0.331  -2.6044  -0.4205   6.8257
 1UN  C33   C  CR6   0   0.329  -3.3149   0.4903   6.0492
 1UN  C34   C  CR6   0  -0.027  -2.8526   0.8834   4.7861
 1UN  O38   O  OH1   0  -0.627  -4.4640   0.9645   6.5725
 1UN  C39   C  CH3   0  -0.783  -3.6812   1.8382   3.9718
 1UN  S74   S  S2    0   0.062   2.2593   0.0668   2.4935
 1UN  C77   C  CR6   0  -0.091   3.8088  -0.7687   2.5426
 1UN  C78   C  CR16  0  -0.269   4.6957  -0.3668   3.5450
 1UN  C79   C  CR16  0  -0.242   5.9398  -0.9641   3.6586
 1UN  C80   C  CR16  0  -0.272   6.3216  -1.9715   2.7795
 1UN  C81   C  CR16  0  -0.236   5.4413  -2.3711   1.7860
 1UN  C82   C  CR16  0  -0.264   4.1905  -1.7772   1.6612
 1UN  H1    H  HCH1  0   0.225  -3.0736  -2.6396  -4.1839
 1UN  H2    H  HCH1  0   0.221  -1.1669  -2.1031  -5.5280
 1UN  H31A  H  HCH2  0   0.218  -3.2078  -2.1561  -6.7657
 1UN  H32A  H  HCH2  0   0.223  -2.2404  -0.8488  -7.4177
 1UN  H41   H  HCH2  0   0.227  -4.6422  -0.2130  -7.1465
 1UN  H42   H  HCH2  0   0.213  -3.6010   0.8176  -6.1929
 1UN  H51   H  HCH2  0   0.205  -5.2113  -1.5673  -5.1700
 1UN  H52   H  HCH2  0   0.224  -5.5376   0.1219  -4.8319
 1UN  H61   H  HCH2  0   0.222  -4.3608  -0.9953  -2.9290
 1UN  H62   H  HCH2  0   0.217  -3.4198   0.3277  -3.5782
 1UN  H8    H  HCH1  0   0.212   0.5893  -0.9371  -4.0527
 1UN  H91   H  HCH2  0   0.240  -0.4108   0.1714  -5.9561
 1UN  H92   H  HCH2  0   0.237  -1.6983   0.8461  -4.9705
 1UN  H101  H  HCH2  0   0.195  -0.9986  -2.5728  -3.0392
 1UN  H102  H  HCH2  0   0.250  -2.2580  -1.9499  -1.9804
 1UN  HNC   H  HNH1  0   0.399   2.2484   0.2813  -4.1771
 1UN  H141  H  HCH3  0   0.243   4.8876   2.5582  -4.2865
 1UN  H142  H  HCH3  0   0.237   4.4805   0.9524  -3.6880
 1UN  H143  H  HCH3  0   0.239   4.0879   1.4037  -5.3535
 1UN  H151  H  HCH3  0   0.227   2.2327   3.0628  -5.8183
 1UN  H152  H  HCH3  0   0.240   1.4045   3.8803  -4.4883
 1UN  H153  H  HCH3  0   0.226   3.1035   4.2193  -4.8114
 1UN  H161  H  HCH3  0   0.223   3.2572   2.0008  -1.7693
 1UN  H162  H  HCH3  0   0.227   3.6323   3.6181  -2.3643
 1UN  H163  H  HCH3  0   0.239   1.9588   3.1713  -2.0365
 1UN  H181  H  HCH2  0   0.249   0.5160   0.3296  -1.4410
 1UN  H182  H  HCH2  0   0.209   0.6731  -1.4057  -1.6286
 1UN  H19   H  HCH1  0   0.261  -1.7418  -0.2071  -0.2368
 1UN  H20   H  HCH1  0   0.279   0.1006   0.9496   0.7685
 1UN  HOL   H  HOH1  0   0.451  -0.4148  -2.6718  -0.1385
 1UN  HNM   H  HNH1  0   0.404  -1.0081  -1.1862   2.4805
 1UN  H231  H  HCH2  0   0.280   1.3131  -1.8090   1.3293
 1UN  H232  H  HCH2  0   0.291   1.9645  -0.6023   0.2062
 1UN  H30   H  HCR6  0   0.256  -0.0001  -0.9863   4.7471
 1UN  H31   H  HCR6  0   0.261  -0.8677  -1.6598   6.9615
 1UN  H32   H  HCR6  0   0.266  -2.9886  -0.7018   7.7984
 1UN  HO    H  HOH1  0   0.483  -4.8664   1.6253   5.9989
 1UN  H391  H  HCH3  0   0.261  -3.6752   2.8449   4.3972
 1UN  H392  H  HCH3  0   0.271  -3.3319   1.9268   2.9480
 1UN  H393  H  HCH3  0   0.250  -4.7229   1.5124   3.9154
 1UN  H78   H  HCR6  0   0.264   4.4128   0.4145   4.2405
 1UN  H79   H  HCR6  0   0.261   6.6145  -0.6380   4.4396
 1UN  H80   H  HCR6  0   0.257   7.2941  -2.4365   2.8695
 1UN  H81   H  HCR6  0   0.261   5.7224  -3.1535   1.0927
 1UN  H82   H  HCR6  0   0.265   3.5324  -2.1175   0.8738

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
 1UN  C1   C2    single    1.530  0.020  1.530
 1UN  C1   C6    single    1.529  0.020  1.529
 1UN  C1   C10   single    1.521  0.020  1.521
 1UN  C1   H1    single    0.970  0.020  1.090
 1UN  C2   C3    single    1.528  0.020  1.528
 1UN  C2   C9    single    1.524  0.020  1.524
 1UN  C2   H2    single    0.970  0.020  1.090
 1UN  C3   C4    single    1.526  0.020  1.526
 1UN  C3   H31A  single    0.970  0.020  1.090
 1UN  C3   H32A  single    0.970  0.020  1.090
 1UN  C4   C5    single    1.526  0.020  1.526
 1UN  C4   H41   single    0.970  0.020  1.090
 1UN  C4   H42   single    0.970  0.020  1.090
 1UN  C5   C6    single    1.526  0.020  1.526
 1UN  C5   H51   single    0.970  0.020  1.090
 1UN  C5   H52   single    0.970  0.020  1.090
 1UN  C6   H61   single    0.970  0.020  1.090
 1UN  C6   H62   single    0.970  0.020  1.090
 1UN  N7   C8    single    1.456  0.020  1.456
 1UN  N7   C10   single    1.457  0.020  1.457
 1UN  N7   C18   single    1.453  0.020  1.453
 1UN  C8   C9    single    1.529  0.020  1.529
 1UN  C8   C11   single    1.530  0.020  1.530
 1UN  C8   H8    single    0.970  0.020  1.090
 1UN  C9   H91   single    0.970  0.020  1.090
 1UN  C9   H92   single    0.970  0.020  1.090
 1UN  C10  H101  single    0.970  0.020  1.090
 1UN  C10  H102  single    0.970  0.020  1.090
 1UN  C11  N12   single    1.340  0.020  1.340
 1UN  C11  O17   double    1.223  0.020  1.223
 1UN  N12  C13   single    1.468  0.020  1.468
 1UN  N12  HNC   single    0.860  0.020  1.020
 1UN  C13  C14   single    1.528  0.020  1.528
 1UN  C13  C15   single    1.529  0.020  1.529
 1UN  C13  C16   single    1.530  0.020  1.530
 1UN  C14  H141  single    0.970  0.020  1.090
 1UN  C14  H142  single    0.970  0.020  1.090
 1UN  C14  H143  single    0.970  0.020  1.090
 1UN  C15  H151  single    0.970  0.020  1.090
 1UN  C15  H152  single    0.970  0.020  1.090
 1UN  C15  H153  single    0.970  0.020  1.090
 1UN  C16  H161  single    0.970  0.020  1.090
 1UN  C16  H162  single    0.970  0.020  1.090
 1UN  C16  H163  single    0.970  0.020  1.090
 1UN  C18  C19   single    1.529  0.020  1.529
 1UN  C18  H181  single    0.970  0.020  1.090
 1UN  C18  H182  single    0.970  0.020  1.090
 1UN  C19  C20   single    1.540  0.020  1.540
 1UN  C19  O21   single    1.412  0.020  1.412
 1UN  C19  H19   single    0.970  0.020  1.090
 1UN  C20  N22   single    1.443  0.020  1.443
 1UN  C20  C23   single    1.530  0.020  1.530
 1UN  C20  H20   single    0.970  0.020  1.090
 1UN  O21  HOL   single    0.850  0.020  0.980
 1UN  N22  C24   single    1.345  0.020  1.345
 1UN  N22  HNM   single    0.860  0.020  1.020
 1UN  C23  S74   single    1.810  0.020  1.810
 1UN  C23  H231  single    0.970  0.020  1.090
 1UN  C23  H232  single    0.970  0.020  1.090
 1UN  C24  O25   double    1.222  0.020  1.222
 1UN  C24  C29   single    1.498  0.020  1.498
 1UN  C29  C30   aromatic  1.393  0.020  1.393
 1UN  C29  C34   aromatic  1.398  0.020  1.398
 1UN  C30  C31   aromatic  1.386  0.020  1.386
 1UN  C30  H30   single    0.930  0.020  1.080
 1UN  C31  C32   aromatic  1.383  0.020  1.383
 1UN  C31  H31   single    0.930  0.020  1.080
 1UN  C32  C33   aromatic  1.392  0.020  1.392
 1UN  C32  H32   single    0.930  0.020  1.080
 1UN  C33  C34   aromatic  1.401  0.020  1.401
 1UN  C33  O38   single    1.349  0.020  1.349
 1UN  C34  C39   single    1.504  0.020  1.504
 1UN  O38  HO    single    0.850  0.020  0.980
 1UN  C39  H391  single    0.970  0.020  1.090
 1UN  C39  H392  single    0.970  0.020  1.090
 1UN  C39  H393  single    0.970  0.020  1.090
 1UN  S74  C77   single    1.761  0.020  1.761
 1UN  C77  C78   aromatic  1.397  0.020  1.397
 1UN  C77  C82   aromatic  1.393  0.020  1.393
 1UN  C78  C79   aromatic  1.385  0.020  1.385
 1UN  C78  H78   single    0.930  0.020  1.080
 1UN  C79  C80   aromatic  1.390  0.020  1.390
 1UN  C79  H79   single    0.930  0.020  1.080
 1UN  C80  C81   aromatic  1.386  0.020  1.386
 1UN  C80  H80   single    0.930  0.020  1.080
 1UN  C81  C82   aromatic  1.390  0.020  1.390
 1UN  C81  H81   single    0.930  0.020  1.080
 1UN  C82  H82   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
 1UN  H1    C1   C10   106.35  3.000
 1UN  H1    C1   C6    107.54  3.000
 1UN  C10   C1   C6    112.77  3.000
 1UN  H1    C1   C2    108.18  3.000
 1UN  C10   C1   C2    109.85  3.000
 1UN  C6    C1   C2    111.86  3.000
 1UN  H2    C2   C9    107.33  3.000
 1UN  H2    C2   C3    108.19  3.000
 1UN  C9    C2   C3    112.75  3.000
 1UN  H2    C2   C1    107.64  3.000
 1UN  C9    C2   C1    109.31  3.000
 1UN  C3    C2   C1    111.41  3.000
 1UN  H32A  C3   H31A  106.33  3.000
 1UN  H32A  C3   C4    110.34  3.000
 1UN  H31A  C3   C4    108.77  3.000
 1UN  H32A  C3   C2    110.00  3.000
 1UN  H31A  C3   C2    108.44  3.000
 1UN  C4    C3   C2    112.73  3.000
 1UN  H42   C4   H41   106.08  3.000
 1UN  H42   C4   C5    109.58  3.000
 1UN  H41   C4   C5    110.23  3.000
 1UN  H42   C4   C3    110.04  3.000
 1UN  H41   C4   C3    109.67  3.000
 1UN  C5    C4   C3    111.11  3.000
 1UN  H52   C5   H51   106.46  3.000
 1UN  H52   C5   C6    110.18  3.000
 1UN  H51   C5   C6    109.27  3.000
 1UN  H52   C5   C4    110.24  3.000
 1UN  H51   C5   C4    109.17  3.000
 1UN  C6    C5   C4    111.39  3.000
 1UN  H62   C6   H61   106.14  3.000
 1UN  H62   C6   C5    109.73  3.000
 1UN  H61   C6   C5    110.12  3.000
 1UN  H62   C6   C1    110.22  3.000
 1UN  H61   C6   C1    109.12  3.000
 1UN  C5    C6   C1    111.38  3.000
 1UN  C18   N7   C10   111.58  3.000
 1UN  C18   N7   C8    110.35  3.000
 1UN  C10   N7   C8    110.64  3.000
 1UN  H8    C8   C11   109.49  3.000
 1UN  H8    C8   C9    107.89  3.000
 1UN  C11   C8   C9    107.46  3.000
 1UN  H8    C8   N7    109.96  3.000
 1UN  C11   C8   N7    110.22  3.000
 1UN  C9    C8   N7    111.75  3.000
 1UN  H92   C9   H91   106.94  3.000
 1UN  H92   C9   C8    108.62  3.000
 1UN  H91   C9   C8    108.32  3.000
 1UN  H92   C9   C2    111.04  3.000
 1UN  H91   C9   C2    109.87  3.000
 1UN  C8    C9   C2    111.88  3.000
 1UN  H102  C10  H101  106.52  3.000
 1UN  H102  C10  N7    108.94  3.000
 1UN  H101  C10  N7    110.38  3.000
 1UN  H102  C10  C1    108.86  3.000
 1UN  H101  C10  C1    108.97  3.000
 1UN  N7    C10  C1    112.97  3.000
 1UN  O17   C11  N12   124.59  3.000
 1UN  O17   C11  C8    121.03  3.000
 1UN  N12   C11  C8    114.35  3.000
 1UN  HNC   N12  C13   116.41  3.000
 1UN  HNC   N12  C11   116.56  3.000
 1UN  C13   N12  C11   126.97  3.000
 1UN  C16   C13  C15   111.07  3.000
 1UN  C16   C13  C14   109.18  3.000
 1UN  C15   C13  C14   109.06  3.000
 1UN  C16   C13  N12   110.34  3.000
 1UN  C15   C13  N12   110.92  3.000
 1UN  C14   C13  N12   106.13  3.000
 1UN  H143  C14  H142  108.28  3.000
 1UN  H143  C14  H141  107.94  3.000
 1UN  H142  C14  H141  107.71  3.000
 1UN  H143  C14  C13   111.29  3.000
 1UN  H142  C14  C13   111.32  3.000
 1UN  H141  C14  C13   110.17  3.000
 1UN  H153  C15  H152  107.93  3.000
 1UN  H153  C15  H151  107.80  3.000
 1UN  H152  C15  H151  108.36  3.000
 1UN  H153  C15  C13   109.90  3.000
 1UN  H152  C15  C13   112.12  3.000
 1UN  H151  C15  C13   110.60  3.000
 1UN  H163  C16  H162  107.96  3.000
 1UN  H163  C16  H161  108.42  3.000
 1UN  H162  C16  H161  107.78  3.000
 1UN  H163  C16  C13   111.87  3.000
 1UN  H162  C16  C13   110.24  3.000
 1UN  H161  C16  C13   110.44  3.000
 1UN  H182  C18  H181  105.68  3.000
 1UN  H182  C18  C19   109.63  3.000
 1UN  H181  C18  C19   106.94  3.000
 1UN  H182  C18  N7    111.33  3.000
 1UN  H181  C18  N7    108.09  3.000
 1UN  C19   C18  N7    114.67  3.000
 1UN  H19   C19  O21   106.50  3.000
 1UN  H19   C19  C20   106.40  3.000
 1UN  O21   C19  C20   110.06  3.000
 1UN  H19   C19  C18   107.99  3.000
 1UN  O21   C19  C18   114.26  3.000
 1UN  C20   C19  C18   111.20  3.000
 1UN  H20   C20  C23   109.42  3.000
 1UN  H20   C20  N22   107.62  3.000
 1UN  C23   C20  N22   110.48  3.000
 1UN  H20   C20  C19   107.94  3.000
 1UN  C23   C20  C19   111.89  3.000
 1UN  N22   C20  C19   109.37  3.000
 1UN  HOL   O21  C19   109.28  3.000
 1UN  HNM   N22  C24   118.41  3.000
 1UN  HNM   N22  C20   116.86  3.000
 1UN  C24   N22  C20   124.60  3.000
 1UN  H232  C23  H231  108.54  3.000
 1UN  H232  C23  S74   109.20  3.000
 1UN  H231  C23  S74   109.17  3.000
 1UN  H232  C23  C20   110.28  3.000
 1UN  H231  C23  C20   110.56  3.000
 1UN  S74   C23  C20   109.06  3.000
 1UN  C29   C24  O25   122.11  3.000
 1UN  C29   C24  N22   113.98  3.000
 1UN  O25   C24  N22   123.89  3.000
 1UN  C34   C29  C30   121.36  3.000
 1UN  C34   C29  C24   121.23  3.000
 1UN  C30   C29  C24   117.33  3.000
 1UN  H30   C30  C31   120.04  3.000
 1UN  H30   C30  C29   120.13  3.000
 1UN  C31   C30  C29   119.81  3.000
 1UN  H31   C31  C32   119.78  3.000
 1UN  H31   C31  C30   120.18  3.000
 1UN  C32   C31  C30   120.03  3.000
 1UN  H32   C32  C33   119.34  3.000
 1UN  H32   C32  C31   120.67  3.000
 1UN  C33   C32  C31   119.99  3.000
 1UN  O38   C33  C34   122.15  3.000
 1UN  O38   C33  C32   116.65  3.000
 1UN  C34   C33  C32   121.20  3.000
 1UN  C39   C34  C33   118.97  3.000
 1UN  C39   C34  C29   123.40  3.000
 1UN  C33   C34  C29   117.61  3.000
 1UN  HO    O38  C33   111.47  3.000
 1UN  H393  C39  H392  106.40  3.000
 1UN  H393  C39  H391  107.45  3.000
 1UN  H392  C39  H391  106.87  3.000
 1UN  H393  C39  C34   111.34  3.000
 1UN  H392  C39  C34   112.66  3.000
 1UN  H391  C39  C34   111.78  3.000
 1UN  C77   S74  C23   103.41  3.000
 1UN  C82   C77  C78   119.23  3.000
 1UN  C82   C77  S74   124.54  3.000
 1UN  C78   C77  S74   116.23  3.000
 1UN  H78   C78  C79   119.53  3.000
 1UN  H78   C78  C77   120.13  3.000
 1UN  C79   C78  C77   120.33  3.000
 1UN  H79   C79  C80   120.22  3.000
 1UN  H79   C79  C78   119.29  3.000
 1UN  C80   C79  C78   120.49  3.000
 1UN  H80   C80  C81   120.44  3.000
 1UN  H80   C80  C79   120.38  3.000
 1UN  C81   C80  C79   119.18  3.000
 1UN  H81   C81  C82   119.01  3.000
 1UN  H81   C81  C80   120.16  3.000
 1UN  C82   C81  C80   120.83  3.000
 1UN  H82   C82  C81   118.59  3.000
 1UN  H82   C82  C77   121.47  3.000
 1UN  C81   C82  C77   119.94  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
 1UN  CONST_01  C32   C31  C30  C29     0.00   0.0  0
 1UN  CONST_02  C32   C33  C34  C29     0.00   0.0  0
 1UN  CONST_03  C33   C34  C29  C30     0.00   0.0  0
 1UN  CONST_04  C33   C32  C31  C30     0.00   0.0  0
 1UN  CONST_05  C34   C29  C30  C31     0.00   0.0  0
 1UN  CONST_06  C34   C33  C32  C31     0.00   0.0  0
 1UN  CONST_07  C80   C79  C78  C77     0.00   0.0  0
 1UN  CONST_08  C80   C81  C82  C77     0.00   0.0  0
 1UN  CONST_09  C81   C82  C77  C78     0.00   0.0  0
 1UN  CONST_10  C81   C80  C79  C78     0.00   0.0  0
 1UN  CONST_11  C82   C77  C78  C79     0.00   0.0  0
 1UN  CONST_12  C82   C81  C80  C79     0.00   0.0  0
 1UN  CONST_13  C31   C30  C29  C24   180.00   0.0  0
 1UN  CONST_14  C33   C34  C29  C24   180.00   0.0  0
 1UN  CONST_15  O38   C33  C34  C29   180.00   0.0  0
 1UN  CONST_16  C39   C34  C29  C30   180.00   0.0  0
 1UN  CONST_17  O38   C33  C32  C31   180.00   0.0  0
 1UN  CONST_18  C39   C34  C33  C32   180.00   0.0  0
 1UN  CONST_19  C79   C78  C77  S74   180.00   0.0  0
 1UN  CONST_20  C81   C82  C77  S74   180.00   0.0  0
 1UN  CONST_21  H31   C31  C30  C29   180.00   0.0  0
 1UN  CONST_22  H32   C32  C31  C30   180.00   0.0  0
 1UN  CONST_23  H30   C30  C31  C32   180.00   0.0  0
 1UN  CONST_24  H79   C79  C78  C77   180.00   0.0  0
 1UN  CONST_25  H81   C81  C82  C77   180.00   0.0  0
 1UN  CONST_26  H82   C82  C77  C78   180.00   0.0  0
 1UN  CONST_27  H80   C80  C79  C78   180.00   0.0  0
 1UN  CONST_28  H78   C78  C79  C80   180.00   0.0  0
 1UN  CONST_29  C13   N12  C11  C8    180.00   0.0  0
 1UN  CONST_30  C29   C24  N22  C20   180.00   0.0  0
 1UN  CONST_31  HNC   N12  C11  C8      0.00   0.0  0
 1UN  CONST_32  HNM   N22  C24  C29     0.00   0.0  0
 1UN  CONST_33  O17   C11  N12  C13     0.00   0.0  0
 1UN  CONST_34  O25   C24  N22  C20     0.00   0.0  0
 1UN  Var_01    C4    C5   C6   C1    -55.90  30.0  1
 1UN  Var_02    C8    N7   C10  C1    -58.70  30.0  1
 1UN  Var_03    C5    C4   C3   C2    -53.88  30.0  1
 1UN  Var_04    C6    C5   C4   C3     55.13  30.0  1
 1UN  Var_05    C19   C18  N7   C8    171.92  30.0  3
 1UN  Var_06    C30   C29  C24  N22    56.24  30.0  2
 1UN  Var_07    C78   C77  S74  C23  -178.63  30.0  2
 1UN  Var_08    H391  C39  C34  C29  -111.15  30.0  2
 1UN  Var_09    H231  C23  S74  C77    58.27  30.0  1
 1UN  Var_10    C14   C13  N12  C11  -177.93  30.0  3
 1UN  Var_11    H141  C14  C13  N12  -179.24  30.0  3
 1UN  Var_12    H151  C15  C13  N12   -55.24  30.0  3
 1UN  Var_13    H161  C16  C13  N12    58.72  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
 1UN  chir_01  C1   C2   C6   C10  positiv
 1UN  chir_02  C2   C9   C3   C1   positiv
 1UN  chir_03  C8   N7   C9   C11  negativ
 1UN  chir_04  C19  O21  C18  C20  positiv
 1UN  chir_05  C20  N22  C19  C23  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
 1UN  plan-1  C24  0.020
 1UN  plan-1  C29  0.020
 1UN  plan-1  C30  0.020
 1UN  plan-1  C31  0.020
 1UN  plan-1  C32  0.020
 1UN  plan-1  C33  0.020
 1UN  plan-1  C34  0.020
 1UN  plan-1  O38  0.020
 1UN  plan-1  C39  0.020
 1UN  plan-1  H30  0.020
 1UN  plan-1  H31  0.020
 1UN  plan-1  H32  0.020
 1UN  plan-2  S74  0.020
 1UN  plan-2  C77  0.020
 1UN  plan-2  C78  0.020
 1UN  plan-2  C79  0.020
 1UN  plan-2  C80  0.020
 1UN  plan-2  C81  0.020
 1UN  plan-2  C82  0.020
 1UN  plan-2  H78  0.020
 1UN  plan-2  H79  0.020
 1UN  plan-2  H80  0.020
 1UN  plan-2  H81  0.020
 1UN  plan-2  H82  0.020
 1UN  plan-3  C8   0.020
 1UN  plan-3  C11  0.020
 1UN  plan-3  N12  0.020
 1UN  plan-3  C13  0.020
 1UN  plan-3  O17  0.020
 1UN  plan-3  HNC  0.020
 1UN  plan-4  C20  0.020
 1UN  plan-4  N22  0.020
 1UN  plan-4  C24  0.020
 1UN  plan-4  O25  0.020
 1UN  plan-4  C29  0.020
 1UN  plan-4  HNM  0.020

