# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 16:01:15 2020
#   Inital geometry file: a 233 line input string
#   Ligand name: N'-[4,4''-bis(morpholin-4-ylsulfonyl)-1,1':3',1''-terphenyl-2'-yl]-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanehydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NNc3c(cccc3c4ccc(cc4)[S](=O)(=O)N5CCOCC5)c6ccc(cc6)[S](=O)(=O)N7CCOCC7
#
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
 LH4  LH4  N'-[4,4''-bis(morpholin-4-ylsulfonyl)-1,1':3',1''-terphenyl-2'-yl]-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanehydrazide  ligand  97  53  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LH4
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
 LH4  O7    O  O     0  -0.529    7.2993   7.3168  -1.7536
 LH4  C35   C  CR5   0   0.642    7.3399   6.2300  -1.1972
 LH4  N5    N  NR15  0  -0.661    8.1932   5.8614  -0.2084
 LH4  C     C  CR15  0  -0.045    7.9666   4.5303   0.2901
 LH4  N4    N  NR15  0  -0.656    6.5453   5.1576  -1.4629
 LH4  C34   C  CR15  0  -0.062    6.8723   3.9930  -0.6800
 LH4  C2    C  CH1   0  -0.366    5.6926   3.4781   0.1532
 LH4  S     S  S2    0  -0.026    5.6179   4.6086   1.5820
 LH4  C1    C  CH2   0  -0.570    7.4194   4.4947   1.7217
 LH4  C3    C  CH2   0  -0.418    4.3785   3.3804  -0.5967
 LH4  C4    C  CH2   0  -0.424    3.2481   2.8097   0.2499
 LH4  C5    C  CH2   0  -0.417    2.0162   2.4697  -0.5767
 LH4  C6    C  CH2   0  -0.593    0.9280   1.8471   0.2823
 LH4  C7    C  C     0   0.573   -0.1387   1.1269  -0.5094
 LH4  O     O  O     0  -0.464   -0.2138   1.1356  -1.7219
 LH4  N     N  NH1   0  -0.527   -1.0063   0.4399   0.2747
 LH4  N1    N  NH1   0  -0.538   -1.9486  -0.3903  -0.2655
 LH4  C8    C  CR6   0   0.272   -2.0264  -1.6957   0.2142
 LH4  C13   C  CR6   0  -0.002   -3.2923  -2.2989   0.3238
 LH4  C14   C  CR6   0   0.013   -4.5355  -1.5566   0.0012
 LH4  C19   C  CR16  0  -0.264   -5.3128  -1.9341  -1.0919
 LH4  C18   C  CR16  0  -0.218   -6.5001  -1.2801  -1.3782
 LH4  C17   C  CR6   0  -0.206   -6.9110  -0.2337  -0.5628
 LH4  S1    S  S     0   1.380   -8.4666   0.5519  -0.8767
 LH4  O2    O  OS    0  -0.649   -8.7783   0.3943  -2.2870
 LH4  N2    N  N     0  -0.572   -9.5944  -0.3173  -0.0337
 LH4  C23   C  CH2   0  -0.330   -9.5170  -0.2580   1.4271
 LH4  C22   C  CH2   0  -0.182  -10.8173  -0.7936   1.9976
 LH4  O3    O  O2    0  -0.478  -11.0849  -2.0999   1.5463
 LH4  C21   C  CH2   0  -0.183  -11.1726  -2.1410   0.1420
 LH4  C20   C  CH2   0  -0.330   -9.8901  -1.6668  -0.5178
 LH4  O1    O  OS    0  -0.648   -8.4306   1.8807  -0.2907
 LH4  C16   C  CR16  0  -0.216   -6.1486   0.1651   0.5281
 LH4  C15   C  CR16  0  -0.283   -4.9657  -0.5002   0.8047
 LH4  C12   C  CR16  0  -0.287   -3.4022  -3.6153   0.7540
 LH4  C11   C  CR16  0  -0.252   -2.2824  -4.3401   1.1253
 LH4  C10   C  CR16  0  -0.295   -1.0382  -3.7417   1.0295
 LH4  C9    C  CR6   0   0.042   -0.8841  -2.4404   0.5571
 LH4  C24   C  CR6   0   0.050    0.5058  -1.9441   0.4017
 LH4  C29   C  CR16  0  -0.273    1.3412  -1.8479   1.5139
 LH4  C28   C  CR16  0  -0.223    2.6653  -1.4644   1.3796
 LH4  C27   C  CR6   0  -0.221    3.1606  -1.1727   0.1147
 LH4  C26   C  CR16  0  -0.213    2.3442  -1.2592  -1.0069
 LH4  C25   C  CR16  0  -0.271    1.0251  -1.6529  -0.8577
 LH4  S2    S  S     0   1.391    4.8739  -0.7779  -0.0784
 LH4  O4    O  OS    0  -0.641    5.0383  -0.0110  -1.3015
 LH4  O5    O  OS    0  -0.646    5.3642  -0.2426   1.1823
 LH4  N3    N  N     0  -0.567    5.6495  -2.2248  -0.3134
 LH4  C33   C  CH2   0  -0.331    5.3655  -2.9211  -1.5703
 LH4  C32   C  CH2   0  -0.183    6.3944  -4.0224  -1.7515
 LH4  O6    O  O2    0  -0.478    6.3977  -4.9144  -0.6625
 LH4  C31   C  CH2   0  -0.184    6.6881  -4.2394   0.5379
 LH4  C30   C  CH2   0  -0.330    5.6792  -3.1423   0.8276
 LH4  H5    H  HNR5  0   0.398    8.7519   6.5373   0.2847
 LH4  H4    H  HNR5  0   0.399    6.0571   5.0907  -2.3401
 LH4  H     H  HCR5  0   0.277    8.8801   3.9336   0.2410
 LH4  H34   H  HCR5  0   0.278    7.2508   3.1835  -1.3106
 LH4  H11C  H  HCH2  0   0.274    7.6902   3.5521   2.2002
 LH4  H12C  H  HCH2  0   0.288    7.8085   5.3090   2.3322
 LH4  H2    H  HCH1  0   0.274    5.9593   2.4845   0.5294
 LH4  H31C  H  HCH2  0   0.231    4.0940   4.3595  -0.9905
 LH4  H32C  H  HCH2  0   0.240    4.5361   2.7224  -1.4569
 LH4  H41C  H  HCH2  0   0.211    3.5989   1.9020   0.7509
 LH4  H42C  H  HCH2  0   0.222    2.9829   3.5117   1.0471
 LH4  H51C  H  HCH2  0   0.227    1.6393   3.3649  -1.0780
 LH4  H52C  H  HCH2  0   0.229    2.3063   1.7719  -1.3659
 LH4  H61C  H  HCH2  0   0.262    1.3760   1.1244   0.9721
 LH4  H62C  H  HCH2  0   0.280    0.4532   2.6029   0.9162
 LH4  HA    H  HNH1  0   0.406   -0.9799   0.5500   1.2797
 LH4  H1    H  HNH1  0   0.397   -2.8391   0.0653  -0.4041
 LH4  H12   H  HCR6  0   0.261   -4.3861  -4.0611   0.8307
 LH4  H19   H  HCR6  0   0.272   -4.9833  -2.7422  -1.7316
 LH4  H15   H  HCR6  0   0.279   -4.3812  -0.1985   1.6650
 LH4  H18   H  HCR6  0   0.289   -7.0824  -1.5833  -2.2377
 LH4  H16   H  HCR6  0   0.290   -6.4606   0.9854   1.1598
 LH4  H231  H  HCH2  0   0.244   -8.6717  -0.8484   1.8038
 LH4  H232  H  HCH2  0   0.280   -9.3898   0.7723   1.7546
 LH4  H201  H  HCH2  0   0.281  -10.0383  -1.6548  -1.5959
 LH4  H202  H  HCH2  0   0.244   -9.0700  -2.3606  -0.2902
 LH4  H221  H  HCH2  0   0.253  -10.7437  -0.8280   3.0849
 LH4  H222  H  HCH2  0   0.217  -11.6373  -0.1126   1.7323
 LH4  H211  H  HCH2  0   0.254  -11.3626  -3.1748  -0.1475
 LH4  H212  H  HCH2  0   0.217  -12.0105  -1.5268  -0.2139
 LH4  H11   H  HCR6  0   0.259   -2.3781  -5.3567   1.4809
 LH4  H10   H  HCR6  0   0.262   -0.1504  -4.3020   1.2964
 LH4  H29   H  HCR6  0   0.268    0.9510  -2.0658   2.4997
 LH4  H25   H  HCR6  0   0.270    0.3915  -1.7236  -1.7316
 LH4  H28   H  HCR6  0   0.288    3.2925  -1.3852   2.2570
 LH4  H26   H  HCR6  0   0.287    2.7201  -1.0179  -1.9920
 LH4  H331  H  HCH2  0   0.244    4.3561  -3.3529  -1.5651
 LH4  H332  H  HCH2  0   0.280    5.4396  -2.2295  -2.4076
 LH4  H301  H  HCH2  0   0.279    5.9931  -2.6148   1.7262
 LH4  H302  H  HCH2  0   0.243    4.6893  -3.5812   1.0093
 LH4  H321  H  HCH2  0   0.253    6.1537  -4.5942  -2.6480
 LH4  H322  H  HCH2  0   0.216    7.3869  -3.5732  -1.8901
 LH4  H311  H  HCH2  0   0.254    6.6605  -4.9712   1.3453
 LH4  H312  H  HCH2  0   0.216    7.6956  -3.8036   0.5053

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
 LH4  O7   C35   double    1.222  0.020  1.222
 LH4  C35  N5    single    1.357  0.020  1.357
 LH4  C35  N4    single    1.361  0.020  1.361
 LH4  N5   C     single    1.439  0.020  1.439
 LH4  C    C34   single    1.558  0.020  1.558
 LH4  C    C1    single    1.533  0.020  1.533
 LH4  N4   C34   single    1.441  0.020  1.441
 LH4  C34  C2    single    1.533  0.020  1.533
 LH4  C2   S     single    1.823  0.020  1.823
 LH4  C2   C3    single    1.516  0.020  1.516
 LH4  S    C1    single    1.810  0.020  1.810
 LH4  C3   C4    single    1.523  0.020  1.523
 LH4  C4   C5    single    1.522  0.020  1.522
 LH4  C5   C6    single    1.520  0.020  1.520
 LH4  C6   C7    single    1.511  0.020  1.511
 LH4  C7   O     double    1.215  0.020  1.215
 LH4  C7   N     single    1.356  0.020  1.356
 LH4  N    N1    single    1.367  0.020  1.367
 LH4  N1   C8    single    1.393  0.020  1.393
 LH4  C8   C13   aromatic  1.407  0.020  1.407
 LH4  C8   C9    aromatic  1.406  0.020  1.406
 LH4  C13  C14   single    1.483  0.020  1.483
 LH4  C13  C12   aromatic  1.389  0.020  1.389
 LH4  C14  C19   aromatic  1.393  0.020  1.393
 LH4  C14  C15   aromatic  1.395  0.020  1.395
 LH4  C19  C18   aromatic  1.385  0.020  1.385
 LH4  C18  C17   aromatic  1.389  0.020  1.389
 LH4  C17  S1    single    1.771  0.020  1.771
 LH4  C17  C16   aromatic  1.389  0.020  1.389
 LH4  S1   O2    double    1.453  0.020  1.453
 LH4  S1   N2    single    1.655  0.020  1.655
 LH4  S1   O1    double    1.453  0.020  1.453
 LH4  N2   C23   single    1.464  0.020  1.464
 LH4  N2   C20   single    1.464  0.020  1.464
 LH4  C23  C22   single    1.518  0.020  1.518
 LH4  C22  O3    single    1.408  0.020  1.408
 LH4  O3   C21   single    1.408  0.020  1.408
 LH4  C21  C20   single    1.518  0.020  1.518
 LH4  C16  C15   aromatic  1.385  0.020  1.385
 LH4  C12  C11   aromatic  1.385  0.020  1.385
 LH4  C11  C10   aromatic  1.384  0.020  1.384
 LH4  C10  C9    aromatic  1.393  0.020  1.393
 LH4  C9   C24   single    1.484  0.020  1.484
 LH4  C24  C29   aromatic  1.394  0.020  1.394
 LH4  C24  C25   aromatic  1.393  0.020  1.393
 LH4  C29  C28   aromatic  1.385  0.020  1.385
 LH4  C28  C27   aromatic  1.389  0.020  1.389
 LH4  C27  C26   aromatic  1.390  0.020  1.390
 LH4  C27  S2    single    1.769  0.020  1.769
 LH4  C26  C25   aromatic  1.385  0.020  1.385
 LH4  S2   O4    double    1.453  0.020  1.453
 LH4  S2   O5    double    1.455  0.020  1.455
 LH4  S2   N3    single    1.658  0.020  1.658
 LH4  N3   C33   single    1.465  0.020  1.465
 LH4  N3   C30   single    1.464  0.020  1.464
 LH4  C33  C32   single    1.518  0.020  1.518
 LH4  C32  O6    single    1.408  0.020  1.408
 LH4  O6   C31   single    1.407  0.020  1.407
 LH4  C31  C30   single    1.518  0.020  1.518
 LH4  N5   H5    single    0.860  0.020  1.020
 LH4  N4   H4    single    0.890  0.020  1.040
 LH4  C    H     single    0.970  0.020  1.090
 LH4  C34  H34   single    0.970  0.020  1.090
 LH4  C1   H11C  single    0.970  0.020  1.090
 LH4  C1   H12C  single    0.970  0.020  1.090
 LH4  C2   H2    single    0.970  0.020  1.090
 LH4  C3   H31C  single    0.970  0.020  1.090
 LH4  C3   H32C  single    0.970  0.020  1.090
 LH4  C4   H41C  single    0.970  0.020  1.090
 LH4  C4   H42C  single    0.970  0.020  1.090
 LH4  C5   H51C  single    0.970  0.020  1.090
 LH4  C5   H52C  single    0.970  0.020  1.090
 LH4  C6   H61C  single    0.970  0.020  1.090
 LH4  C6   H62C  single    0.970  0.020  1.090
 LH4  N    HA    single    0.860  0.020  1.020
 LH4  N1   H1    single    0.890  0.020  1.040
 LH4  C12  H12   single    0.930  0.020  1.080
 LH4  C19  H19   single    0.930  0.020  1.080
 LH4  C15  H15   single    0.930  0.020  1.080
 LH4  C18  H18   single    0.930  0.020  1.080
 LH4  C16  H16   single    0.930  0.020  1.080
 LH4  C23  H231  single    0.970  0.020  1.090
 LH4  C23  H232  single    0.970  0.020  1.090
 LH4  C20  H201  single    0.970  0.020  1.090
 LH4  C20  H202  single    0.970  0.020  1.090
 LH4  C22  H221  single    0.970  0.020  1.090
 LH4  C22  H222  single    0.970  0.020  1.090
 LH4  C21  H211  single    0.970  0.020  1.090
 LH4  C21  H212  single    0.970  0.020  1.090
 LH4  C11  H11   single    0.930  0.020  1.080
 LH4  C10  H10   single    0.930  0.020  1.080
 LH4  C29  H29   single    0.930  0.020  1.080
 LH4  C25  H25   single    0.930  0.020  1.080
 LH4  C28  H28   single    0.930  0.020  1.080
 LH4  C26  H26   single    0.930  0.020  1.080
 LH4  C33  H331  single    0.970  0.020  1.090
 LH4  C33  H332  single    0.970  0.020  1.090
 LH4  C30  H301  single    0.970  0.020  1.090
 LH4  C30  H302  single    0.970  0.020  1.090
 LH4  C32  H321  single    0.970  0.020  1.090
 LH4  C32  H322  single    0.970  0.020  1.090
 LH4  C31  H311  single    0.970  0.020  1.090
 LH4  C31  H312  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
 LH4  N4    C35  N5    107.18  3.000
 LH4  N4    C35  O7    126.35  3.000
 LH4  N5    C35  O7    126.47  3.000
 LH4  H5    N5   C     122.62  3.000
 LH4  H5    N5   C35   121.59  3.000
 LH4  C     N5   C35   113.86  3.000
 LH4  H     C    C1    109.14  3.000
 LH4  H     C    C34   111.78  3.000
 LH4  C1    C    C34   108.83  3.000
 LH4  H     C    N5    110.98  3.000
 LH4  C1    C    N5    113.64  3.000
 LH4  C34   C    N5    102.35  3.000
 LH4  H4    N4   C34   122.01  3.000
 LH4  H4    N4   C35   120.39  3.000
 LH4  C34   N4   C35   113.47  3.000
 LH4  H34   C34  C2    109.34  3.000
 LH4  H34   C34  N4    111.31  3.000
 LH4  C2    C34  N4    113.08  3.000
 LH4  H34   C34  C     111.79  3.000
 LH4  C2    C34  C     108.53  3.000
 LH4  N4    C34  C     102.65  3.000
 LH4  H2    C2   C3    108.81  3.000
 LH4  H2    C2   S     107.65  3.000
 LH4  C3    C2   S     113.08  3.000
 LH4  H2    C2   C34   107.69  3.000
 LH4  C3    C2   C34   114.82  3.000
 LH4  S     C2   C34   104.43  3.000
 LH4  C1    S    C2     88.89  3.000
 LH4  H12C  C1   H11C  108.13  3.000
 LH4  H12C  C1   S     110.59  3.000
 LH4  H11C  C1   S     109.58  3.000
 LH4  H12C  C1   C     112.23  3.000
 LH4  H11C  C1   C     109.94  3.000
 LH4  S     C1   C     106.36  3.000
 LH4  H32C  C3   H31C  107.03  3.000
 LH4  H32C  C3   C4    108.57  3.000
 LH4  H31C  C3   C4    110.04  3.000
 LH4  H32C  C3   C2    107.62  3.000
 LH4  H31C  C3   C2    110.25  3.000
 LH4  C4    C3   C2    113.11  3.000
 LH4  H42C  C4   H41C  106.03  3.000
 LH4  H42C  C4   C5    110.03  3.000
 LH4  H41C  C4   C5    108.82  3.000
 LH4  H42C  C4   C3    110.14  3.000
 LH4  H41C  C4   C3    109.10  3.000
 LH4  C5    C4   C3    112.49  3.000
 LH4  H52C  C5   H51C  106.45  3.000
 LH4  H52C  C5   C6    109.68  3.000
 LH4  H51C  C5   C6    110.36  3.000
 LH4  H52C  C5   C4    108.67  3.000
 LH4  H51C  C5   C4    110.19  3.000
 LH4  C6    C5   C4    111.35  3.000
 LH4  H62C  C6   H61C  105.57  3.000
 LH4  H62C  C6   C7    109.04  3.000
 LH4  H61C  C6   C7    107.72  3.000
 LH4  H62C  C6   C5    110.79  3.000
 LH4  H61C  C6   C5    109.48  3.000
 LH4  C7    C6   C5    113.86  3.000
 LH4  N     C7   O     122.76  3.000
 LH4  N     C7   C6    112.96  3.000
 LH4  O     C7   C6    124.28  3.000
 LH4  HA    N    N1    118.48  3.000
 LH4  HA    N    C7    120.18  3.000
 LH4  N1    N    C7    121.33  3.000
 LH4  H1    N1   C8    114.89  3.000
 LH4  H1    N1   N     112.83  3.000
 LH4  C8    N1   N     118.13  3.000
 LH4  C9    C8   C13   119.02  3.000
 LH4  C9    C8   N1    122.34  3.000
 LH4  C13   C8   N1    118.62  3.000
 LH4  C12   C13  C14   118.37  3.000
 LH4  C12   C13  C8    120.11  3.000
 LH4  C14   C13  C8    121.52  3.000
 LH4  C15   C14  C19   119.01  3.000
 LH4  C15   C14  C13   120.80  3.000
 LH4  C19   C14  C13   120.17  3.000
 LH4  H19   C19  C18   119.43  3.000
 LH4  H19   C19  C14   119.75  3.000
 LH4  C18   C19  C14   120.82  3.000
 LH4  H18   C18  C17   121.23  3.000
 LH4  H18   C18  C19   119.56  3.000
 LH4  C17   C18  C19   119.21  3.000
 LH4  C16   C17  S1    119.60  3.000
 LH4  C16   C17  C18   120.99  3.000
 LH4  S1    C17  C18   119.35  3.000
 LH4  O1    S1   N2    106.97  3.000
 LH4  O1    S1   O2    119.74  3.000
 LH4  N2    S1   O2    106.94  3.000
 LH4  O1    S1   C17   108.21  3.000
 LH4  N2    S1   C17   105.99  3.000
 LH4  O2    S1   C17   108.20  3.000
 LH4  C20   N2   C23   112.21  3.000
 LH4  C20   N2   S1    116.97  3.000
 LH4  C23   N2   S1    116.81  3.000
 LH4  H232  C23  H231  108.41  3.000
 LH4  H232  C23  C22   108.72  3.000
 LH4  H231  C23  C22   109.94  3.000
 LH4  H232  C23  N2    110.16  3.000
 LH4  H231  C23  N2    111.18  3.000
 LH4  C22   C23  N2    108.39  3.000
 LH4  H222  C22  H221  108.11  3.000
 LH4  H222  C22  O3    110.85  3.000
 LH4  H221  C22  O3    107.66  3.000
 LH4  H222  C22  C23   109.27  3.000
 LH4  H221  C22  C23   109.16  3.000
 LH4  O3    C22  C23   111.70  3.000
 LH4  C21   O3   C22   111.03  3.000
 LH4  H212  C21  H211  108.14  3.000
 LH4  H212  C21  C20   109.20  3.000
 LH4  H211  C21  C20   109.14  3.000
 LH4  H212  C21  O3    110.77  3.000
 LH4  H211  C21  O3    107.67  3.000
 LH4  C20   C21  O3    111.83  3.000
 LH4  H202  C20  H201  108.30  3.000
 LH4  H202  C20  C21   110.09  3.000
 LH4  H201  C20  C21   108.60  3.000
 LH4  H202  C20  N2    111.29  3.000
 LH4  H201  C20  N2    110.18  3.000
 LH4  C21   C20  N2    108.35  3.000
 LH4  H16   C16  C15   119.62  3.000
 LH4  H16   C16  C17   121.20  3.000
 LH4  C15   C16  C17   119.18  3.000
 LH4  H15   C15  C16   119.06  3.000
 LH4  H15   C15  C14   120.14  3.000
 LH4  C16   C15  C14   120.80  3.000
 LH4  H12   C12  C11   120.02  3.000
 LH4  H12   C12  C13   118.94  3.000
 LH4  C11   C12  C13   121.00  3.000
 LH4  H11   C11  C10   120.59  3.000
 LH4  H11   C11  C12   120.59  3.000
 LH4  C10   C11  C12   118.82  3.000
 LH4  H10   C10  C9    118.43  3.000
 LH4  H10   C10  C11   119.74  3.000
 LH4  C9    C10  C11   121.79  3.000
 LH4  C24   C9   C10   116.84  3.000
 LH4  C24   C9   C8    123.94  3.000
 LH4  C10   C9   C8    119.19  3.000
 LH4  C25   C24  C29   118.91  3.000
 LH4  C25   C24  C9    120.91  3.000
 LH4  C29   C24  C9    120.04  3.000
 LH4  H29   C29  C28   119.26  3.000
 LH4  H29   C29  C24   119.78  3.000
 LH4  C28   C29  C24   120.96  3.000
 LH4  H28   C28  C27   121.10  3.000
 LH4  H28   C28  C29   119.74  3.000
 LH4  C27   C28  C29   119.16  3.000
 LH4  S2    C27  C26   119.65  3.000
 LH4  S2    C27  C28   119.45  3.000
 LH4  C26   C27  C28   120.81  3.000
 LH4  H26   C26  C25   119.52  3.000
 LH4  H26   C26  C27   121.13  3.000
 LH4  C25   C26  C27   119.36  3.000
 LH4  H25   C25  C26   119.30  3.000
 LH4  H25   C25  C24   119.90  3.000
 LH4  C26   C25  C24   120.80  3.000
 LH4  N3    S2   O5    106.63  3.000
 LH4  N3    S2   O4    106.76  3.000
 LH4  O5    S2   O4    119.81  3.000
 LH4  N3    S2   C27   105.89  3.000
 LH4  O5    S2   C27   108.30  3.000
 LH4  O4    S2   C27   108.62  3.000
 LH4  C30   N3   C33   112.00  3.000
 LH4  C30   N3   S2    116.47  3.000
 LH4  C33   N3   S2    116.47  3.000
 LH4  H332  C33  H331  108.43  3.000
 LH4  H332  C33  C32   108.84  3.000
 LH4  H331  C33  C32   109.78  3.000
 LH4  H332  C33  N3    110.17  3.000
 LH4  H331  C33  N3    111.18  3.000
 LH4  C32   C33  N3    108.41  3.000
 LH4  H322  C32  H321  108.08  3.000
 LH4  H322  C32  O6    110.77  3.000
 LH4  H321  C32  O6    107.71  3.000
 LH4  H322  C32  C33   109.32  3.000
 LH4  H321  C32  C33   109.21  3.000
 LH4  O6    C32  C33   111.65  3.000
 LH4  C31   O6   C32   110.88  3.000
 LH4  H312  C31  H311  108.16  3.000
 LH4  H312  C31  C30   109.18  3.000
 LH4  H311  C31  C30   109.09  3.000
 LH4  H312  C31  O6    110.75  3.000
 LH4  H311  C31  O6    107.73  3.000
 LH4  C30   C31  O6    111.85  3.000
 LH4  H302  C30  H301  108.50  3.000
 LH4  H302  C30  C31   109.99  3.000
 LH4  H301  C30  C31   108.43  3.000
 LH4  H302  C30  N3    111.17  3.000
 LH4  H301  C30  N3    110.21  3.000
 LH4  C31   C30  N3    108.51  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
 LH4  CONST_03  C11   C12  C13  C8      0.00   0.0  0
 LH4  CONST_04  C11   C10  C9   C8      0.00   0.0  0
 LH4  CONST_07  C10   C9   C8   C13     0.00   0.0  0
 LH4  CONST_08  C24   C9   C8   C13   180.00   0.0  0
 LH4  CONST_09  C18   C19  C14  C13   180.00   0.0  0
 LH4  CONST_10  C16   C15  C14  C13   180.00   0.0  0
 LH4  CONST_11  C10   C11  C12  C13     0.00   0.0  0
 LH4  CONST_12  C9    C8   C13  C14   180.00   0.0  0
 LH4  CONST_13  C11   C12  C13  C14   180.00   0.0  0
 LH4  CONST_14  C17   C18  C19  C14     0.00   0.0  0
 LH4  CONST_15  C17   C16  C15  C14     0.00   0.0  0
 LH4  CONST_17  C16   C15  C14  C19     0.00   0.0  0
 LH4  CONST_18  C16   C17  C18  C19     0.00   0.0  0
 LH4  CONST_19  C15   C14  C19  C18     0.00   0.0  0
 LH4  CONST_20  C15   C16  C17  C18     0.00   0.0  0
 LH4  CONST_22  C9    C8   C13  C12     0.00   0.0  0
 LH4  CONST_23  C9    C10  C11  C12     0.00   0.0  0
 LH4  CONST_24  C24   C9   C10  C11   180.00   0.0  0
 LH4  CONST_27  C28   C29  C24  C9    180.00   0.0  0
 LH4  CONST_28  C26   C25  C24  C9    180.00   0.0  0
 LH4  CONST_29  C27   C28  C29  C24     0.00   0.0  0
 LH4  CONST_30  C27   C26  C25  C24     0.00   0.0  0
 LH4  CONST_31  C26   C25  C24  C29     0.00   0.0  0
 LH4  CONST_32  C26   C27  C28  C29     0.00   0.0  0
 LH4  CONST_33  C25   C24  C29  C28     0.00   0.0  0
 LH4  CONST_34  C25   C26  C27  C28     0.00   0.0  0
 LH4  CONST_35  C34   N4   C35  N5      0.00   0.0  0
 LH4  CONST_36  N4    C35  N5   C       0.00   0.0  0
 LH4  CONST_37  C14   C13  C8   N1      0.00   0.0  0
 LH4  CONST_38  C12   C13  C8   N1    180.00   0.0  0
 LH4  CONST_39  C10   C9   C8   N1    180.00   0.0  0
 LH4  CONST_40  C24   C9   C8   N1      0.00   0.0  0
 LH4  CONST_41  S1    C17  C18  C19   180.00   0.0  0
 LH4  CONST_42  C15   C16  C17  S1    180.00   0.0  0
 LH4  CONST_43  S2    C27  C28  C29   180.00   0.0  0
 LH4  CONST_44  S2    C27  C26  C25   180.00   0.0  0
 LH4  CONST_45  C     N5   C35  O7    180.00   0.0  0
 LH4  CONST_46  C34   N4   C35  O7    180.00   0.0  0
 LH4  CONST_47  H12   C12  C13  C8    180.00   0.0  0
 LH4  CONST_48  H10   C10  C9   C8    180.00   0.0  0
 LH4  CONST_49  H19   C19  C14  C13     0.00   0.0  0
 LH4  CONST_50  H15   C15  C14  C13     0.00   0.0  0
 LH4  CONST_51  H11   C11  C12  C13   180.00   0.0  0
 LH4  CONST_52  H18   C18  C19  C14   180.00   0.0  0
 LH4  CONST_53  H16   C16  C15  C14   180.00   0.0  0
 LH4  CONST_54  H29   C29  C24  C9      0.00   0.0  0
 LH4  CONST_55  H25   C25  C24  C9      0.00   0.0  0
 LH4  CONST_56  H28   C28  C29  C24   180.00   0.0  0
 LH4  CONST_57  H26   C26  C25  C24   180.00   0.0  0
 LH4  CONST_59  H5    N5   C35  N4    180.00   0.0  0
 LH4  CONST_62  H1    N1   C8   C13     0.00   0.0  0
 LH4  CONST_65  N1    N    C7   C6    180.00   0.0  0
 LH4  CONST_66  N1    N    C7   O       0.00   0.0  0
 LH4  Var_01    O3    C22  C23  N2     56.69  30.0  1
 LH4  Var_02    O3    C21  C20  N2    -56.49  30.0  1
 LH4  Var_03    C21   C20  N2   C23    55.69  30.0  1
 LH4  Var_04    C20   N2   C23  C22   -55.84  30.0  1
 LH4  Var_05    C20   C21  O3   C22    59.14  30.0  1
 LH4  Var_06    O6    C32  C33  N3     57.05  30.0  1
 LH4  Var_07    O6    C31  C30  N3    -56.45  30.0  1
 LH4  Var_08    C31   C30  N3   C33    55.55  30.0  1
 LH4  Var_09    C30   N3   C33  C32   -55.87  30.0  1
 LH4  Var_10    C30   C31  O6   C32    59.17  30.0  1
 LH4  Var_11    N2    S1   C17  C18    87.95  30.0  2
 LH4  Var_12    C23   N2   S1   C17    67.41  30.0  3
 LH4  Var_13    N3    S2   C27  C28    88.49  30.0  2
 LH4  Var_14    C33   N3   S2   C27    68.02  30.0  3
 LH4  Var_15    H11C  C1   S    C2    -78.02  30.0  1
 LH4  Var_16    C5    C4   C3   C2   -169.08  30.0  3
 LH4  Var_17    C6    C5   C4   C3    177.53  30.0  3
 LH4  Var_18    C7    C6   C5   C4   -163.14  30.0  3
 LH4  Var_19    O     C7   C6   C5     -6.65  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
 LH4  chir_01  C    N5  C34  C1  positiv
 LH4  chir_02  C34  N4  C2   C   positiv
 LH4  chir_03  C2   S   C34  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
 LH4  plan-1  N1   0.020
 LH4  plan-1  C8   0.020
 LH4  plan-1  C13  0.020
 LH4  plan-1  C14  0.020
 LH4  plan-1  C12  0.020
 LH4  plan-1  C11  0.020
 LH4  plan-1  C10  0.020
 LH4  plan-1  C9   0.020
 LH4  plan-1  C24  0.020
 LH4  plan-1  H12  0.020
 LH4  plan-1  H11  0.020
 LH4  plan-1  H10  0.020
 LH4  plan-2  C13  0.020
 LH4  plan-2  C14  0.020
 LH4  plan-2  C19  0.020
 LH4  plan-2  C18  0.020
 LH4  plan-2  C17  0.020
 LH4  plan-2  S1   0.020
 LH4  plan-2  C16  0.020
 LH4  plan-2  C15  0.020
 LH4  plan-2  H19  0.020
 LH4  plan-2  H15  0.020
 LH4  plan-2  H18  0.020
 LH4  plan-2  H16  0.020
 LH4  plan-3  C9   0.020
 LH4  plan-3  C24  0.020
 LH4  plan-3  C29  0.020
 LH4  plan-3  C28  0.020
 LH4  plan-3  C27  0.020
 LH4  plan-3  C26  0.020
 LH4  plan-3  C25  0.020
 LH4  plan-3  S2   0.020
 LH4  plan-3  H29  0.020
 LH4  plan-3  H25  0.020
 LH4  plan-3  H28  0.020
 LH4  plan-3  H26  0.020
 LH4  plan-4  N    0.020
 LH4  plan-4  N1   0.020
 LH4  plan-4  C8   0.020
 LH4  plan-4  H1   0.020
 LH4  plan-5  C6   0.020
 LH4  plan-5  C7   0.020
 LH4  plan-5  O    0.020
 LH4  plan-5  N    0.020
 LH4  plan-5  N1   0.020
 LH4  plan-5  HA   0.020
 LH4  plan-6  O7   0.020
 LH4  plan-6  C35  0.020
 LH4  plan-6  N5   0.020
 LH4  plan-6  C    0.020
 LH4  plan-6  N4   0.020
 LH4  plan-6  C34  0.020
 LH4  plan-6  H5   0.020
 LH4  plan-6  H4   0.020

