# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 09:00:09 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: dimethyl 2'-(2-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}hydrazinyl)-1,1':3',1''-terphenyl-4,4''-dicarboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc(cc1)c2cccc(c2NNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)c5ccc(cc5)C(=O)OC
#
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
 LH3  LH3  'dimethyl 2'-(2-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}hydrazinyl)-1,1':3',1''-terphenyl-4,4''-dicarboxylate'  ligand  77  43  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LH3
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
 LH3  O5    O  O     0  -0.528   8.9641  -2.0404   1.9398
 LH3  C31   C  CR5   0   0.644   8.4853  -1.1666   1.2334
 LH3  N3    N  NR15  0  -0.661   9.0391  -0.6333   0.1188
 LH3  C     C  CR15  0  -0.044   8.2602   0.4141  -0.4852
 LH3  N2    N  NR15  0  -0.657   7.2854  -0.5466   1.4216
 LH3  C30   C  CR15  0  -0.068   7.0401   0.5159   0.4795
 LH3  C2    C  CH1   0  -0.371   5.7532   0.3159  -0.3329
 LH3  S     S  S2    0  -0.018   6.2136  -0.8621  -1.6445
 LH3  C1    C  CH2   0  -0.567   7.7517   0.0610  -1.8861
 LH3  C3    C  CH2   0  -0.426   4.5557  -0.1422   0.4780
 LH3  C4    C  CH2   0  -0.425   3.2843  -0.2819  -0.3502
 LH3  C5    C  CH2   0  -0.419   2.0483  -0.4838   0.5148
 LH3  C6    C  CH2   0  -0.592   0.7892  -0.5877  -0.3312
 LH3  C7    C  C     0   0.580  -0.4858  -0.5596   0.4805
 LH3  O     O  O     0  -0.468  -0.5277  -0.7078   1.6857
 LH3  N     N  NH1   0  -0.529  -1.5927  -0.3474  -0.2734
 LH3  N1    N  NH1   0  -0.536  -2.8253  -0.1930   0.2993
 LH3  C8    C  CR6   0   0.265  -3.5882   0.9113  -0.0790
 LH3  C13   C  CR6   0   0.007  -4.9780   0.7545  -0.2304
 LH3  C14   C  CR6   0   0.010  -5.6293  -0.5717  -0.1035
 LH3  C19   C  CR16  0  -0.266  -6.5779  -0.8026   0.8909
 LH3  C18   C  CR16  0  -0.243  -7.2222  -2.0246   0.9816
 LH3  C17   C  CR6   0  -0.089  -6.9294  -3.0451   0.0807
 LH3  C20   C  C     0   0.596  -7.6460  -4.3380   0.2218
 LH3  O2    O  O2    0  -0.455  -7.2776  -5.2258  -0.6861
 LH3  C21   C  CH3   0  -0.424  -7.9025  -6.5088  -0.6498
 LH3  O1    O  O     0  -0.447  -8.4742  -4.5566   1.0731
 LH3  C16   C  CR16  0  -0.249  -5.9828  -2.8207  -0.9178
 LH3  C15   C  CR16  0  -0.283  -5.3431  -1.5964  -1.0074
 LH3  C12   C  CR16  0  -0.294  -5.7712   1.8563  -0.5310
 LH3  C11   C  CR16  0  -0.251  -5.2094   3.1035  -0.7440
 LH3  C10   C  CR16  0  -0.298  -3.8372   3.2479  -0.6269
 LH3  C9    C  CR6   0   0.041  -3.0166   2.1801  -0.2742
 LH3  C22   C  CR6   0   0.041  -1.5706   2.4617  -0.0939
 LH3  C27   C  CR16  0  -0.269  -0.7887   2.8408  -1.1842
 LH3  C26   C  CR16  0  -0.244   0.5523   3.1398  -1.0221
 LH3  C25   C  CR6   0  -0.095   1.1392   3.0817   0.2404
 LH3  C24   C  CR16  0  -0.244   0.3541   2.7299   1.3374
 LH3  C23   C  CR16  0  -0.261  -0.9853   2.4235   1.1689
 LH3  C28   C  C     0   0.590   2.5855   3.3867   0.3604
 LH3  O3    O  O     0  -0.446   3.3013   3.6394  -0.5795
 LH3  O4    O  O2    0  -0.456   3.0150   3.3492   1.6128
 LH3  C29   C  CH3   0  -0.426   4.3874   3.6559   1.8504
 LH3  H3    H  HNR5  0   0.401   9.9083  -0.9660  -0.2618
 LH3  H2    H  HNR5  0   0.398   6.8587  -0.5494   2.3326
 LH3  H     H  HCR5  0   0.280   8.8253   1.3483  -0.5282
 LH3  H30   H  HCR5  0   0.280   7.0049   1.4869   0.9838
 LH3  H11C  H  HCH2  0   0.274   7.5490   0.9707  -2.4537
 LH3  H12C  H  HCH2  0   0.290   8.4705  -0.5361  -2.4460
 LH3  HA    H  HCH1  0   0.271   5.5091   1.2696  -0.8149
 LH3  H31C  H  HCH2  0   0.240   4.7838  -1.0871   0.9768
 LH3  H32C  H  HCH2  0   0.234   4.3878   0.5956   1.2707
 LH3  H41C  H  HCH2  0   0.217   3.1521   0.6138  -0.9671
 LH3  H42C  H  HCH2  0   0.229   3.3860  -1.1171  -1.0509
 LH3  H51C  H  HCH2  0   0.230   2.1654  -1.3801   1.1291
 LH3  H52C  H  HCH2  0   0.227   1.9565   0.3556   1.2087
 LH3  H61C  H  HCH2  0   0.259   0.7581   0.2346  -1.0529
 LH3  H62C  H  HCH2  0   0.280   0.8082  -1.5069  -0.9269
 LH3  HB    H  HNH1  0   0.406  -1.5248  -0.3271  -1.2821
 LH3  H1    H  HNH1  0   0.395  -3.3417  -1.0594   0.3566
 LH3  H12   H  HCR6  0   0.259  -6.8403   1.7190  -0.6349
 LH3  H19   H  HCR6  0   0.264  -6.8090  -0.0203   1.6023
 LH3  H15   H  HCR6  0   0.272  -4.6260  -1.4309  -1.8021
 LH3  H18   H  HCR6  0   0.267  -7.9552  -2.1837   1.7608
 LH3  H16   H  HCR6  0   0.269  -5.7425  -3.5903  -1.6378
 LH3  H211  H  HCH3  0   0.242  -7.7034  -7.0206   0.2912
 LH3  H212  H  HCH3  0   0.242  -8.9791  -6.4303  -0.7978
 LH3  H213  H  HCH3  0   0.255  -7.4664  -7.0747  -1.4675
 LH3  H11   H  HCR6  0   0.257  -5.8306   3.9503  -1.0015
 LH3  H10   H  HCR6  0   0.259  -3.3834   4.2184  -0.7861
 LH3  H27   H  HCR6  0   0.259  -1.2301   2.8837  -2.1719
 LH3  H23   H  HCR6  0   0.259  -1.5781   2.1427   2.0293
 LH3  H26   H  HCR6  0   0.263   1.1443   3.4144  -1.8848
 LH3  H24   H  HCR6  0   0.265   0.7780   2.6861   2.3311
 LH3  H291  H  HCH3  0   0.249   4.6240   4.6759   1.5495
 LH3  H292  H  HCH3  0   0.257   4.5357   3.5499   2.9206
 LH3  H293  H  HCH3  0   0.228   5.0497   2.9677   1.3248

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
 LH3  O5   C31   double    1.221  0.020  1.221
 LH3  C31  N3    single    1.354  0.020  1.354
 LH3  C31  N2    single    1.364  0.020  1.364
 LH3  N3   C     single    1.438  0.020  1.438
 LH3  C    C30   single    1.559  0.020  1.559
 LH3  C    C1    single    1.532  0.020  1.532
 LH3  N2   C30   single    1.441  0.020  1.441
 LH3  C30  C2    single    1.535  0.020  1.535
 LH3  C2   S     single    1.822  0.020  1.822
 LH3  C2   C3    single    1.517  0.020  1.517
 LH3  S    C1    single    1.810  0.020  1.810
 LH3  C3   C4    single    1.524  0.020  1.524
 LH3  C4   C5    single    1.522  0.020  1.522
 LH3  C5   C6    single    1.520  0.020  1.520
 LH3  C6   C7    single    1.512  0.020  1.512
 LH3  C7   O     double    1.215  0.020  1.215
 LH3  C7   N     single    1.356  0.020  1.356
 LH3  N    N1    single    1.368  0.020  1.368
 LH3  N1   C8    single    1.395  0.020  1.395
 LH3  C8   C13   aromatic  1.407  0.020  1.407
 LH3  C8   C9    aromatic  1.405  0.020  1.405
 LH3  C13  C14   single    1.483  0.020  1.483
 LH3  C13  C12   aromatic  1.390  0.020  1.390
 LH3  C14  C19   aromatic  1.394  0.020  1.394
 LH3  C14  C15   aromatic  1.396  0.020  1.396
 LH3  C19  C18   aromatic  1.384  0.020  1.384
 LH3  C18  C17   aromatic  1.392  0.020  1.392
 LH3  C17  C20   single    1.485  0.020  1.485
 LH3  C17  C16   aromatic  1.394  0.020  1.394
 LH3  C20  O2    single    1.322  0.020  1.322
 LH3  C20  O1    double    1.208  0.020  1.208
 LH3  O2   C21   single    1.428  0.020  1.428
 LH3  C16  C15   aromatic  1.384  0.020  1.384
 LH3  C12  C11   aromatic  1.384  0.020  1.384
 LH3  C11  C10   aromatic  1.385  0.020  1.385
 LH3  C10  C9    aromatic  1.392  0.020  1.392
 LH3  C9   C22   single    1.484  0.020  1.484
 LH3  C22  C27   aromatic  1.394  0.020  1.394
 LH3  C22  C23   aromatic  1.392  0.020  1.392
 LH3  C27  C26   aromatic  1.384  0.020  1.384
 LH3  C26  C25   aromatic  1.393  0.020  1.393
 LH3  C25  C24   aromatic  1.394  0.020  1.394
 LH3  C25  C28   single    1.483  0.020  1.483
 LH3  C24  C23   aromatic  1.384  0.020  1.384
 LH3  C28  O3    double    1.208  0.020  1.208
 LH3  C28  O4    single    1.325  0.020  1.325
 LH3  O4   C29   single    1.426  0.020  1.426
 LH3  N3   H3    single    0.860  0.020  1.020
 LH3  N2   H2    single    0.890  0.020  1.040
 LH3  C    H     single    0.970  0.020  1.090
 LH3  C30  H30   single    0.970  0.020  1.090
 LH3  C1   H11C  single    0.970  0.020  1.090
 LH3  C1   H12C  single    0.970  0.020  1.090
 LH3  C2   HA    single    0.970  0.020  1.090
 LH3  C3   H31C  single    0.970  0.020  1.090
 LH3  C3   H32C  single    0.970  0.020  1.090
 LH3  C4   H41C  single    0.970  0.020  1.090
 LH3  C4   H42C  single    0.970  0.020  1.090
 LH3  C5   H51C  single    0.970  0.020  1.090
 LH3  C5   H52C  single    0.970  0.020  1.090
 LH3  C6   H61C  single    0.970  0.020  1.090
 LH3  C6   H62C  single    0.970  0.020  1.090
 LH3  N    HB    single    0.860  0.020  1.020
 LH3  N1   H1    single    0.890  0.020  1.040
 LH3  C12  H12   single    0.930  0.020  1.080
 LH3  C19  H19   single    0.930  0.020  1.080
 LH3  C15  H15   single    0.930  0.020  1.080
 LH3  C18  H18   single    0.930  0.020  1.080
 LH3  C16  H16   single    0.930  0.020  1.080
 LH3  C21  H211  single    0.970  0.020  1.090
 LH3  C21  H212  single    0.970  0.020  1.090
 LH3  C21  H213  single    0.970  0.020  1.090
 LH3  C11  H11   single    0.930  0.020  1.080
 LH3  C10  H10   single    0.930  0.020  1.080
 LH3  C27  H27   single    0.930  0.020  1.080
 LH3  C23  H23   single    0.930  0.020  1.080
 LH3  C26  H26   single    0.930  0.020  1.080
 LH3  C24  H24   single    0.930  0.020  1.080
 LH3  C29  H291  single    0.970  0.020  1.090
 LH3  C29  H292  single    0.970  0.020  1.090
 LH3  C29  H293  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
 LH3  N2    C31  N3    107.12  3.000
 LH3  N2    C31  O5    126.18  3.000
 LH3  N3    C31  O5    126.69  3.000
 LH3  H3    N3   C     123.38  3.000
 LH3  H3    N3   C31   122.33  3.000
 LH3  C     N3   C31   114.27  3.000
 LH3  H     C    C1    109.44  3.000
 LH3  H     C    C30   111.92  3.000
 LH3  C1    C    C30   108.74  3.000
 LH3  H     C    N3    111.04  3.000
 LH3  C1    C    N3    113.33  3.000
 LH3  C30   C    N3    102.22  3.000
 LH3  H2    N2   C30   121.46  3.000
 LH3  H2    N2   C31   119.80  3.000
 LH3  C30   N2   C31   113.25  3.000
 LH3  H30   C30  C2    109.41  3.000
 LH3  H30   C30  N2    110.99  3.000
 LH3  C2    C30  N2    113.12  3.000
 LH3  H30   C30  C     111.61  3.000
 LH3  C2    C30  C     108.68  3.000
 LH3  N2    C30  C     102.90  3.000
 LH3  HA    C2   C3    108.79  3.000
 LH3  HA    C2   S     107.59  3.000
 LH3  C3    C2   S     112.89  3.000
 LH3  HA    C2   C30   107.82  3.000
 LH3  C3    C2   C30   114.73  3.000
 LH3  S     C2   C30   104.68  3.000
 LH3  C1    S    C2     88.92  3.000
 LH3  H12C  C1   H11C  108.19  3.000
 LH3  H12C  C1   S     110.47  3.000
 LH3  H11C  C1   S     109.68  3.000
 LH3  H12C  C1   C     112.18  3.000
 LH3  H11C  C1   C     110.20  3.000
 LH3  S     C1   C     106.12  3.000
 LH3  H32C  C3   H31C  106.50  3.000
 LH3  H32C  C3   C4    109.09  3.000
 LH3  H31C  C3   C4    110.07  3.000
 LH3  H32C  C3   C2    107.71  3.000
 LH3  H31C  C3   C2    109.90  3.000
 LH3  C4    C3   C2    113.31  3.000
 LH3  H42C  C4   H41C  105.93  3.000
 LH3  H42C  C4   C5    109.75  3.000
 LH3  H41C  C4   C5    109.30  3.000
 LH3  H42C  C4   C3    109.89  3.000
 LH3  H41C  C4   C3    109.38  3.000
 LH3  C5    C4   C3    112.38  3.000
 LH3  H52C  C5   H51C  106.37  3.000
 LH3  H52C  C5   C6    109.64  3.000
 LH3  H51C  C5   C6    110.21  3.000
 LH3  H52C  C5   C4    109.10  3.000
 LH3  H51C  C5   C4    109.95  3.000
 LH3  C6    C5   C4    111.43  3.000
 LH3  H62C  C6   H61C  105.80  3.000
 LH3  H62C  C6   C7    108.80  3.000
 LH3  H61C  C6   C7    108.43  3.000
 LH3  H62C  C6   C5    110.21  3.000
 LH3  H61C  C6   C5    109.82  3.000
 LH3  C7    C6   C5    113.48  3.000
 LH3  N     C7   O     122.85  3.000
 LH3  N     C7   C6    113.13  3.000
 LH3  O     C7   C6    124.01  3.000
 LH3  HB    N    N1    118.42  3.000
 LH3  HB    N    C7    120.19  3.000
 LH3  N1    N    C7    121.36  3.000
 LH3  H1    N1   C8    114.50  3.000
 LH3  H1    N1   N     112.81  3.000
 LH3  C8    N1   N     117.96  3.000
 LH3  C9    C8   C13   119.18  3.000
 LH3  C9    C8   N1    122.01  3.000
 LH3  C13   C8   N1    118.78  3.000
 LH3  C12   C13  C14   118.47  3.000
 LH3  C12   C13  C8    119.90  3.000
 LH3  C14   C13  C8    121.63  3.000
 LH3  C15   C14  C19   118.68  3.000
 LH3  C15   C14  C13   120.73  3.000
 LH3  C19   C14  C13   120.54  3.000
 LH3  H19   C19  C18   119.70  3.000
 LH3  H19   C19  C14   119.64  3.000
 LH3  C18   C19  C14   120.65  3.000
 LH3  H18   C18  C17   120.06  3.000
 LH3  H18   C18  C19   119.50  3.000
 LH3  C17   C18  C19   120.44  3.000
 LH3  C16   C17  C20   122.40  3.000
 LH3  C16   C17  C18   119.23  3.000
 LH3  C20   C17  C18   118.37  3.000
 LH3  O1    C20  O2    123.62  3.000
 LH3  O1    C20  C17   123.75  3.000
 LH3  O2    C20  C17   112.63  3.000
 LH3  C21   O2   C20   117.65  3.000
 LH3  H213  C21  H212  109.39  3.000
 LH3  H213  C21  H211  109.40  3.000
 LH3  H212  C21  H211  109.37  3.000
 LH3  H213  C21  O2    105.88  3.000
 LH3  H212  C21  O2    111.37  3.000
 LH3  H211  C21  O2    111.36  3.000
 LH3  H16   C16  C15   118.94  3.000
 LH3  H16   C16  C17   120.89  3.000
 LH3  C15   C16  C17   120.16  3.000
 LH3  H15   C15  C16   119.25  3.000
 LH3  H15   C15  C14   119.91  3.000
 LH3  C16   C15  C14   120.84  3.000
 LH3  H12   C12  C11   120.01  3.000
 LH3  H12   C12  C13   118.91  3.000
 LH3  C11   C12  C13   121.04  3.000
 LH3  H11   C11  C10   120.51  3.000
 LH3  H11   C11  C12   120.60  3.000
 LH3  C10   C11  C12   118.89  3.000
 LH3  H10   C10  C9    118.52  3.000
 LH3  H10   C10  C11   119.75  3.000
 LH3  C9    C10  C11   121.71  3.000
 LH3  C22   C9   C10   117.36  3.000
 LH3  C22   C9   C8    123.42  3.000
 LH3  C10   C9   C8    119.21  3.000
 LH3  C23   C22  C27   118.75  3.000
 LH3  C23   C22  C9    120.97  3.000
 LH3  C27   C22  C9    120.19  3.000
 LH3  H27   C27  C26   119.57  3.000
 LH3  H27   C27  C22   119.71  3.000
 LH3  C26   C27  C22   120.71  3.000
 LH3  H26   C26  C25   120.17  3.000
 LH3  H26   C26  C27   119.47  3.000
 LH3  C25   C26  C27   120.36  3.000
 LH3  C28   C25  C24   122.51  3.000
 LH3  C28   C25  C26   118.40  3.000
 LH3  C24   C25  C26   119.10  3.000
 LH3  H24   C24  C23   118.84  3.000
 LH3  H24   C24  C25   120.84  3.000
 LH3  C23   C24  C25   120.33  3.000
 LH3  H23   C23  C24   119.39  3.000
 LH3  H23   C23  C22   119.87  3.000
 LH3  C24   C23  C22   120.74  3.000
 LH3  O4    C28  O3    123.32  3.000
 LH3  O4    C28  C25   112.77  3.000
 LH3  O3    C28  C25   123.91  3.000
 LH3  C29   O4   C28   117.61  3.000
 LH3  H293  C29  H292  109.30  3.000
 LH3  H293  C29  H291  109.02  3.000
 LH3  H292  C29  H291  109.51  3.000
 LH3  H293  C29  O4    111.62  3.000
 LH3  H292  C29  O4    105.95  3.000
 LH3  H291  C29  O4    111.37  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
 LH3  CONST_03  C11   C12  C13  C8      0.00   0.0  0
 LH3  CONST_04  C11   C10  C9   C8      0.00   0.0  0
 LH3  CONST_07  C10   C9   C8   C13     0.00   0.0  0
 LH3  CONST_08  C22   C9   C8   C13   180.00   0.0  0
 LH3  CONST_09  C18   C19  C14  C13   180.00   0.0  0
 LH3  CONST_10  C16   C15  C14  C13   180.00   0.0  0
 LH3  CONST_11  C10   C11  C12  C13     0.00   0.0  0
 LH3  CONST_12  C9    C8   C13  C14   180.00   0.0  0
 LH3  CONST_13  C11   C12  C13  C14   180.00   0.0  0
 LH3  CONST_14  C17   C18  C19  C14     0.00   0.0  0
 LH3  CONST_15  C17   C16  C15  C14     0.00   0.0  0
 LH3  CONST_17  C16   C15  C14  C19     0.00   0.0  0
 LH3  CONST_18  C16   C17  C18  C19     0.00   0.0  0
 LH3  CONST_19  C15   C14  C19  C18     0.00   0.0  0
 LH3  CONST_20  C15   C16  C17  C18     0.00   0.0  0
 LH3  CONST_22  C9    C8   C13  C12     0.00   0.0  0
 LH3  CONST_23  C9    C10  C11  C12     0.00   0.0  0
 LH3  CONST_24  C22   C9   C10  C11   180.00   0.0  0
 LH3  CONST_27  C26   C27  C22  C9    180.00   0.0  0
 LH3  CONST_28  C24   C23  C22  C9    180.00   0.0  0
 LH3  CONST_29  C25   C26  C27  C22     0.00   0.0  0
 LH3  CONST_30  C25   C24  C23  C22     0.00   0.0  0
 LH3  CONST_31  C24   C23  C22  C27     0.00   0.0  0
 LH3  CONST_32  C24   C25  C26  C27     0.00   0.0  0
 LH3  CONST_33  C23   C22  C27  C26     0.00   0.0  0
 LH3  CONST_34  C23   C24  C25  C26     0.00   0.0  0
 LH3  CONST_35  C30   N2   C31  N3      0.00   0.0  0
 LH3  CONST_36  N2    C31  N3   C       0.00   0.0  0
 LH3  CONST_37  C14   C13  C8   N1      0.00   0.0  0
 LH3  CONST_38  C12   C13  C8   N1    180.00   0.0  0
 LH3  CONST_39  C10   C9   C8   N1    180.00   0.0  0
 LH3  CONST_40  C22   C9   C8   N1      0.00   0.0  0
 LH3  CONST_41  C20   C17  C18  C19   180.00   0.0  0
 LH3  CONST_42  C15   C16  C17  C20   180.00   0.0  0
 LH3  CONST_43  C28   C25  C26  C27   180.00   0.0  0
 LH3  CONST_44  C28   C25  C24  C23   180.00   0.0  0
 LH3  CONST_45  C     N3   C31  O5    180.00   0.0  0
 LH3  CONST_46  C30   N2   C31  O5    180.00   0.0  0
 LH3  CONST_47  H12   C12  C13  C8    180.00   0.0  0
 LH3  CONST_48  H10   C10  C9   C8    180.00   0.0  0
 LH3  CONST_49  H19   C19  C14  C13     0.00   0.0  0
 LH3  CONST_50  H15   C15  C14  C13     0.00   0.0  0
 LH3  CONST_51  H11   C11  C12  C13   180.00   0.0  0
 LH3  CONST_52  H18   C18  C19  C14   180.00   0.0  0
 LH3  CONST_53  H16   C16  C15  C14   180.00   0.0  0
 LH3  CONST_54  H27   C27  C22  C9      0.00   0.0  0
 LH3  CONST_55  H23   C23  C22  C9      0.00   0.0  0
 LH3  CONST_56  H26   C26  C27  C22   180.00   0.0  0
 LH3  CONST_57  H24   C24  C23  C22   180.00   0.0  0
 LH3  CONST_59  H3    N3   C31  N2    180.00   0.0  0
 LH3  CONST_62  H1    N1   C8   C13     0.00   0.0  0
 LH3  CONST_65  N1    N    C7   C6    180.00   0.0  0
 LH3  CONST_66  N1    N    C7   O       0.00   0.0  0
 LH3  Var_01    H11C  C1   S    C2    -77.42  30.0  1
 LH3  Var_02    O2    C20  C17  C18  -179.72  30.0  2
 LH3  Var_03    O3    C28  C25  C26    -2.64  30.0  2
 LH3  Var_04    C5    C4   C3   C2   -169.20  30.0  3
 LH3  Var_05    C6    C5   C4   C3    178.66  30.0  3
 LH3  Var_06    C7    C6   C5   C4   -170.47  30.0  3
 LH3  Var_07    O     C7   C6   C5    -13.93  30.0  3
 LH3  Var_08    H211  C21  O2   C20   -61.33  30.0  3
 LH3  Var_09    H291  C29  O4   C28    62.10  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
 LH3  chir_01  C    N3  C30  C1  positiv
 LH3  chir_02  C30  N2  C2   C   positiv
 LH3  chir_03  C2   S   C30  C3  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
 LH3  plan-1  N1   0.020
 LH3  plan-1  C8   0.020
 LH3  plan-1  C13  0.020
 LH3  plan-1  C14  0.020
 LH3  plan-1  C12  0.020
 LH3  plan-1  C11  0.020
 LH3  plan-1  C10  0.020
 LH3  plan-1  C9   0.020
 LH3  plan-1  C22  0.020
 LH3  plan-1  H12  0.020
 LH3  plan-1  H11  0.020
 LH3  plan-1  H10  0.020
 LH3  plan-2  C17  0.020
 LH3  plan-2  C20  0.020
 LH3  plan-2  O2   0.020
 LH3  plan-2  O1   0.020
 LH3  plan-3  C25  0.020
 LH3  plan-3  C28  0.020
 LH3  plan-3  O3   0.020
 LH3  plan-3  O4   0.020
 LH3  plan-4  C13  0.020
 LH3  plan-4  C14  0.020
 LH3  plan-4  C19  0.020
 LH3  plan-4  C18  0.020
 LH3  plan-4  C17  0.020
 LH3  plan-4  C20  0.020
 LH3  plan-4  C16  0.020
 LH3  plan-4  C15  0.020
 LH3  plan-4  H19  0.020
 LH3  plan-4  H15  0.020
 LH3  plan-4  H18  0.020
 LH3  plan-4  H16  0.020
 LH3  plan-5  C9   0.020
 LH3  plan-5  C22  0.020
 LH3  plan-5  C27  0.020
 LH3  plan-5  C26  0.020
 LH3  plan-5  C25  0.020
 LH3  plan-5  C24  0.020
 LH3  plan-5  C23  0.020
 LH3  plan-5  C28  0.020
 LH3  plan-5  H27  0.020
 LH3  plan-5  H23  0.020
 LH3  plan-5  H26  0.020
 LH3  plan-5  H24  0.020
 LH3  plan-6  C6   0.020
 LH3  plan-6  C7   0.020
 LH3  plan-6  O    0.020
 LH3  plan-6  N    0.020
 LH3  plan-6  N1   0.020
 LH3  plan-6  HB   0.020
 LH3  plan-7  N    0.020
 LH3  plan-7  N1   0.020
 LH3  plan-7  C8   0.020
 LH3  plan-7  H1   0.020
 LH3  plan-8  O5   0.020
 LH3  plan-8  C31  0.020
 LH3  plan-8  N3   0.020
 LH3  plan-8  C    0.020
 LH3  plan-8  N2   0.020
 LH3  plan-8  C30  0.020
 LH3  plan-8  H3   0.020
 LH3  plan-8  H2   0.020

