# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  6 05:45:55 2021
#   Inital geometry file: a 219 line input string
#   Ligand name: N-{(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl}-N-{(2R)-2-[bis(carboxymethyl)amino]-3-[4-({[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl}glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(CO)(CO)NC(=S)Nc1ccc(C[C@H](CN(CC(O)=O)[C@H]2CCCC[C@@H]2N(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1
#
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
 LIZ  LIZ  N-{(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl}-N-{(2R)-2-[bis(carboxymethyl)amino]-3-[4-({[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl}glycine  ligand  94  49  .  2021-08-12  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LIZ
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
 LIZ  N1    N  NT    0  -0.414  30.2484  76.3282  46.2921
 LIZ  N3    N  NT    0  -0.398  29.8777  80.8808  45.5255
 LIZ  C4    C  CH2   0  -0.408  29.8124  75.4565  47.3705
 LIZ  C5    C  C     0   0.562  33.2802  80.1989  46.1965
 LIZ  C6    C  CH2   0  -0.426  32.3056  80.1690  47.3539
 LIZ  C7    C  C     0   0.571  30.5991  79.7740  43.4620
 LIZ  C8    C  CH2   0  -0.425  29.6511  79.7822  44.6331
 LIZ  C10   C  CH2   0  -0.433  29.6238  82.1814  44.9661
 LIZ  C13   C  CR16  0  -0.095  29.9622  79.4334  47.5731
 LIZ  C15   C  C     0  -0.433  29.6898  79.5600  49.0812
 LIZ  C17   C  C     0  -0.430  27.5584  80.8206  48.5782
 LIZ  C20   C  CR16  0  -0.280  34.5689  76.5752  45.3213
 LIZ  C21   C  CR16  0  -0.237  35.8798  77.0059  45.2212
 LIZ  C22   C  CR6   0   0.328  36.7457  76.8518  46.3005
 LIZ  C24   C  CR16  0  -0.319  34.9418  75.8848  47.5724
 LIZ  C26   C  C     0   0.407  39.0189  77.1312  45.3313
 LIZ  C28   C  CT    0   0.014  41.4025  77.8515  44.8330
 LIZ  O7    O  O     0  -0.443  31.1985  80.7253  43.0298
 LIZ  O8    O  OH1   0  -0.599  30.6418  78.5719  42.8916
 LIZ  C9    C  C     0   0.571  30.8904  82.9603  44.6863
 LIZ  O10   O  OH1   0  -0.604  30.7157  83.8412  43.7027
 LIZ  O9    O  O     0  -0.440  31.9121  82.8739  45.3169
 LIZ  C14   C  CR16  0  -0.090  29.4214  80.7065  46.8929
 LIZ  C18   C  C     0  -0.439  27.8977  80.7373  47.0932
 LIZ  C16   C  C     0  -0.442  28.1932  79.6756  49.3577
 LIZ  N2    N  NT    0  -0.411  31.3318  79.1315  47.2086
 LIZ  O6    O  OH1   0  -0.612  34.3015  81.0200  46.4557
 LIZ  O5    O  O     0  -0.420  33.1869  79.5742  45.1749
 LIZ  C12   C  CH2   0  -0.281  31.8174  77.8097  47.5405
 LIZ  C11   C  CH1   0  -0.108  31.6420  76.7711  46.4311
 LIZ  C3    C  C     0   0.545  28.3068  75.4606  47.5457
 LIZ  O4    O  OH1   0  -0.594  27.7198  74.5233  46.8066
 LIZ  O3    O  O     0  -0.423  27.7032  76.1958  48.2824
 LIZ  C2    C  CH2   0  -0.422  29.9518  75.7851  44.9886
 LIZ  C1    C  C     0   0.541  28.5619  76.0487  44.4492
 LIZ  O2    O  O     0  -0.456  28.1321  75.4762  43.4772
 LIZ  O1    O  OH1   0  -0.571  27.8951  76.9853  45.1002
 LIZ  C25   C  CH2   0  -0.538  32.6302  75.5953  46.5975
 LIZ  C19   C  CR6   0   0.133  34.0705  76.0141  46.4962
 LIZ  C23   C  CR16  0  -0.300  36.2668  76.2869  47.4767
 LIZ  S1    S  S1    0  -0.397  38.7418  76.1825  43.9733
 LIZ  N5    N  NH1   0  -0.636  40.1756  77.7416  45.6151
 LIZ  C29   C  CH2   0  -0.165  41.1455  78.5513  43.4875
 LIZ  O11   O  OH1   0  -0.659  40.4088  79.7412  43.6124
 LIZ  C30   C  CH2   0  -0.124  42.0492  76.4949  44.5631
 LIZ  O12   O  OH1   0  -0.670  42.2361  75.8197  45.7839
 LIZ  C27   C  CH2   0  -0.217  42.3315  78.7085  45.7247
 LIZ  O13   O  OH1   0  -0.653  43.6148  78.8762  45.1892
 LIZ  H4    H  HCH2  0   0.244  30.1486  74.4192  47.2299
 LIZ  H4A   H  HCH2  0   0.278  30.2298  75.8081  48.3127
 LIZ  H6    H  HCH2  0   0.239  32.8835  80.1118  48.2893
 LIZ  H6A   H  HCH2  0   0.292  31.8290  81.1496  47.3628
 LIZ  H8    H  HCH2  0   0.310  29.7667  78.8454  45.1712
 LIZ  H8A   H  HCH2  0   0.239  28.6331  79.7608  44.2045
 LIZ  H10   H  HCH2  0   0.256  29.0087  82.1364  44.0618
 LIZ  H10A  H  HCH2  0   0.276  29.0488  82.8040  45.6630
 LIZ  H13   H  HCR6  0   0.257  29.3677  78.5840  47.2173
 LIZ  H15   H  H     0   0.226  30.0832  78.6856  49.6061
 LIZ  H15A  H  H     0   0.208  30.2197  80.4331  49.4798
 LIZ  H17   H  H     0   0.211  27.9218  81.7765  48.9712
 LIZ  H17A  H  H     0   0.227  26.4749  80.8210  48.7206
 LIZ  H20   H  HCR6  0   0.237  33.9152  76.6999  44.4670
 LIZ  H21   H  HCR6  0   0.257  36.2271  77.4647  44.3075
 LIZ  H24   H  HCR6  0   0.248  34.5856  75.4600  48.5035
 LIZ  HO8   H  HOH1  0   0.477  31.2086  78.5985  42.1066
 LIZ  HO10  H  HOH1  0   0.474  31.5161  84.3760  43.5962
 LIZ  H14   H  HCR6  0   0.224  29.8219  81.5698  47.4426
 LIZ  H18   H  H     0   0.218  27.4501  79.8386  46.6540
 LIZ  H18A  H  H     0   0.230  27.4656  81.5933  46.5670
 LIZ  H16   H  H     0   0.227  27.7178  78.7343  49.0688
 LIZ  H16A  H  H     0   0.223  28.0141  79.8019  50.4284
 LIZ  HO6   H  HOH1  0   0.470  34.8904  81.0529  45.6885
 LIZ  H12   H  HCH2  0   0.243  32.8880  77.8848  47.7402
 LIZ  H12A  H  HCH2  0   0.217  31.3940  77.4370  48.4835
 LIZ  H11   H  HCH1  0   0.268  31.8873  77.2910  45.5038
 LIZ  HO4   H  HOH1  0   0.481  26.7578  74.5608  46.9209
 LIZ  H2    H  HCH2  0   0.292  30.6241  76.2381  44.2549
 LIZ  H2A   H  HCH2  0   0.258  30.1183  74.7007  44.9161
 LIZ  HO1   H  HOH1  0   0.480  27.0282  77.1175  44.6876
 LIZ  H25   H  HCH2  0   0.246  32.4673  75.0992  47.5578
 LIZ  H25A  H  HCH2  0   0.260  32.4225  74.8496  45.8230
 LIZ  H23   H  HCR6  0   0.264  36.9307  76.1647  48.3242
 LIZ  HN4   H  HNH1  0   0.407  38.3711  77.7592  47.1428
 LIZ  HN5   H  HNH1  0   0.398  40.1655  78.3135  46.4487
 LIZ  H29   H  HCH2  0   0.212  42.1076  78.7132  42.9853
 LIZ  H29A  H  HCH2  0   0.243  40.5650  77.8856  42.8491
 LIZ  HO11  H  HOH1  0   0.450  40.9845  80.4437  43.9252
 LIZ  H30   H  HCH2  0   0.217  41.4102  75.9245  43.8837
 LIZ  H30A  H  HCH2  0   0.204  43.0003  76.6734  44.0474
 LIZ  HO12  H  HOH1  0   0.456  42.6920  74.9949  45.5958
 LIZ  H27   H  HCH2  0   0.227  41.8480  79.6734  45.9308
 LIZ  H27A  H  HCH2  0   0.252  42.4496  78.2091  46.6886
 LIZ  HO13  H  HOH1  0   0.455  43.5989  79.5733  44.5284
 LIZ  N4    N  NH1   0  -0.737  38.0698  77.3274  46.2804

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
 LIZ  N1   C4    single    1.454  0.020  1.454
 LIZ  N1   C11   single    1.469  0.020  1.469
 LIZ  N1   C2    single    1.443  0.020  1.443
 LIZ  N3   C8    single    1.433  0.020  1.433
 LIZ  N3   C10   single    1.438  0.020  1.438
 LIZ  N3   C14   single    1.452  0.020  1.452
 LIZ  C4   C3    single    1.516  0.020  1.516
 LIZ  C5   C6    single    1.513  0.020  1.513
 LIZ  C5   O6    single    1.336  0.020  1.336
 LIZ  C5   O5    double    1.201  0.020  1.201
 LIZ  C6   N2    single    1.430  0.020  1.430
 LIZ  C7   C8    single    1.507  0.020  1.507
 LIZ  C7   O7    double    1.205  0.020  1.205
 LIZ  C7   O8    single    1.331  0.020  1.331
 LIZ  C10  C9    single    1.513  0.020  1.513
 LIZ  C13  C15   single    1.538  0.020  1.538
 LIZ  C13  C14   single    1.541  0.020  1.541
 LIZ  C13  N2    single    1.449  0.020  1.449
 LIZ  C15  C16   single    1.526  0.020  1.526
 LIZ  C17  C18   single    1.525  0.020  1.525
 LIZ  C17  C16   single    1.524  0.020  1.524
 LIZ  C20  C21   aromatic  1.384  0.020  1.384
 LIZ  C20  C19   aromatic  1.394  0.020  1.394
 LIZ  C21  C22   aromatic  1.392  0.020  1.392
 LIZ  C22  C23   aromatic  1.390  0.020  1.390
 LIZ  C22  N4    single    1.407  0.020  1.407
 LIZ  C24  C19   aromatic  1.391  0.020  1.391
 LIZ  C24  C23   aromatic  1.388  0.020  1.388
 LIZ  C26  N4    single    1.356  0.020  1.356
 LIZ  C26  S1    double    1.680  0.020  1.680
 LIZ  C26  N5    single    1.338  0.020  1.338
 LIZ  C28  N5    single    1.459  0.020  1.459
 LIZ  C28  C29   single    1.538  0.020  1.538
 LIZ  C28  C30   single    1.527  0.020  1.527
 LIZ  C28  C27   single    1.547  0.020  1.547
 LIZ  C9   O10   single    1.332  0.020  1.332
 LIZ  C9   O9    double    1.204  0.020  1.204
 LIZ  C14  C18   single    1.537  0.020  1.537
 LIZ  N2   C12   single    1.447  0.020  1.447
 LIZ  C12  C11   single    1.530  0.020  1.530
 LIZ  C11  C25   single    1.545  0.020  1.545
 LIZ  C3   O4    single    1.330  0.020  1.330
 LIZ  C3   O3    double    1.203  0.020  1.203
 LIZ  C2   C1    single    1.514  0.020  1.514
 LIZ  C1   O2    double    1.207  0.020  1.207
 LIZ  C1   O1    single    1.321  0.020  1.321
 LIZ  C25  C19   single    1.503  0.020  1.503
 LIZ  C29  O11   single    1.405  0.020  1.405
 LIZ  C30  O12   single    1.408  0.020  1.408
 LIZ  C27  O13   single    1.401  0.020  1.401
 LIZ  C4   H4    single    0.970  0.020  1.090
 LIZ  C4   H4A   single    0.970  0.020  1.090
 LIZ  C6   H6    single    0.970  0.020  1.090
 LIZ  C6   H6A   single    0.970  0.020  1.090
 LIZ  C8   H8    single    0.970  0.020  1.090
 LIZ  C8   H8A   single    0.970  0.020  1.090
 LIZ  C10  H10   single    0.970  0.020  1.090
 LIZ  C10  H10A  single    0.970  0.020  1.090
 LIZ  C13  H13   single    0.970  0.020  1.090
 LIZ  C15  H15   single    0.970  0.020  1.090
 LIZ  C15  H15A  single    0.970  0.020  1.090
 LIZ  C17  H17   single    0.970  0.020  1.090
 LIZ  C17  H17A  single    0.970  0.020  1.090
 LIZ  C20  H20   single    0.930  0.020  1.080
 LIZ  C21  H21   single    0.930  0.020  1.080
 LIZ  C24  H24   single    0.930  0.020  1.080
 LIZ  O8   HO8   single    0.850  0.020  0.980
 LIZ  O10  HO10  single    0.850  0.020  0.980
 LIZ  C14  H14   single    0.970  0.020  1.090
 LIZ  C18  H18   single    0.970  0.020  1.090
 LIZ  C18  H18A  single    0.970  0.020  1.090
 LIZ  C16  H16   single    0.970  0.020  1.090
 LIZ  C16  H16A  single    0.970  0.020  1.090
 LIZ  O6   HO6   single    0.850  0.020  0.980
 LIZ  C12  H12   single    0.970  0.020  1.090
 LIZ  C12  H12A  single    0.970  0.020  1.090
 LIZ  C11  H11   single    0.970  0.020  1.090
 LIZ  O4   HO4   single    0.850  0.020  0.980
 LIZ  C2   H2    single    0.970  0.020  1.090
 LIZ  C2   H2A   single    0.970  0.020  1.090
 LIZ  O1   HO1   single    0.850  0.020  0.980
 LIZ  C25  H25   single    0.970  0.020  1.090
 LIZ  C25  H25A  single    0.970  0.020  1.090
 LIZ  C23  H23   single    0.930  0.020  1.080
 LIZ  N4   HN4   single    0.860  0.020  1.020
 LIZ  N5   HN5   single    0.860  0.020  1.020
 LIZ  C29  H29   single    0.970  0.020  1.090
 LIZ  C29  H29A  single    0.970  0.020  1.090
 LIZ  O11  HO11  single    0.850  0.020  0.980
 LIZ  C30  H30   single    0.970  0.020  1.090
 LIZ  C30  H30A  single    0.970  0.020  1.090
 LIZ  O12  HO12  single    0.850  0.020  0.980
 LIZ  C27  H27   single    0.970  0.020  1.090
 LIZ  C27  H27A  single    0.970  0.020  1.090
 LIZ  O13  HO13  single    0.850  0.020  0.980

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
 LIZ  C2    N1   C11  113.21  3.000
 LIZ  C2    N1   C4   112.51  3.000
 LIZ  C11   N1   C4   113.28  3.000
 LIZ  C14   N3   C10  114.79  3.000
 LIZ  C14   N3   C8   116.40  3.000
 LIZ  C10   N3   C8   115.02  3.000
 LIZ  H4A   C4   H4   107.35  3.000
 LIZ  H4A   C4   C3   106.25  3.000
 LIZ  H4    C4   C3   108.73  3.000
 LIZ  H4A   C4   N1   109.47  3.000
 LIZ  H4    C4   N1   112.29  3.000
 LIZ  C3    C4   N1   112.46  3.000
 LIZ  O5    C5   O6   122.96  3.000
 LIZ  O5    C5   C6   126.17  3.000
 LIZ  O6    C5   C6   110.86  3.000
 LIZ  H6A   C6   H6   105.62  3.000
 LIZ  H6A   C6   N2   110.82  3.000
 LIZ  H6    C6   N2   113.95  3.000
 LIZ  H6A   C6   C5   105.66  3.000
 LIZ  H6    C6   C5   108.23  3.000
 LIZ  N2    C6   C5   112.03  3.000
 LIZ  O8    C7   O7   122.91  3.000
 LIZ  O8    C7   C8   110.98  3.000
 LIZ  O7    C7   C8   126.00  3.000
 LIZ  H8A   C8   H8   105.88  3.000
 LIZ  H8A   C8   C7   106.15  3.000
 LIZ  H8    C8   C7   108.26  3.000
 LIZ  H8A   C8   N3   113.70  3.000
 LIZ  H8    C8   N3   109.61  3.000
 LIZ  C7    C8   N3   112.87  3.000
 LIZ  H10A  C10  H10  104.69  3.000
 LIZ  H10A  C10  C9   105.30  3.000
 LIZ  H10   C10  C9   109.80  3.000
 LIZ  H10A  C10  N3   111.01  3.000
 LIZ  H10   C10  N3   112.54  3.000
 LIZ  C9    C10  N3   112.93  3.000
 LIZ  H13   C13  N2   105.64  3.000
 LIZ  H13   C13  C14  107.85  3.000
 LIZ  N2    C13  C14  113.12  3.000
 LIZ  H13   C13  C15  106.62  3.000
 LIZ  N2    C13  C15  115.55  3.000
 LIZ  C14   C13  C15  107.61  3.000
 LIZ  H15A  C15  H15  106.76  3.000
 LIZ  H15A  C15  C16  110.36  3.000
 LIZ  H15   C15  C16  109.05  3.000
 LIZ  H15A  C15  C13  109.67  3.000
 LIZ  H15   C15  C13  109.96  3.000
 LIZ  C16   C15  C13  110.95  3.000
 LIZ  H17A  C17  H17  106.36  3.000
 LIZ  H17A  C17  C16  110.28  3.000
 LIZ  H17   C17  C16  109.51  3.000
 LIZ  H17A  C17  C18  110.33  3.000
 LIZ  H17   C17  C18  108.85  3.000
 LIZ  C16   C17  C18  111.36  3.000
 LIZ  H20   C20  C19  119.70  3.000
 LIZ  H20   C20  C21  118.63  3.000
 LIZ  C19   C20  C21  121.67  3.000
 LIZ  H21   C21  C22  120.20  3.000
 LIZ  H21   C21  C20  119.88  3.000
 LIZ  C22   C21  C20  119.92  3.000
 LIZ  N4    C22  C23  118.27  3.000
 LIZ  N4    C22  C21  122.46  3.000
 LIZ  C23   C22  C21  119.13  3.000
 LIZ  H24   C24  C23  119.11  3.000
 LIZ  H24   C24  C19  119.70  3.000
 LIZ  C23   C24  C19  121.19  3.000
 LIZ  N5    C26  S1   124.86  3.000
 LIZ  N5    C26  N4   112.98  3.000
 LIZ  S1    C26  N4   122.14  3.000
 LIZ  C27   C28  C30  109.86  3.000
 LIZ  C27   C28  C29  110.64  3.000
 LIZ  C30   C28  C29  108.69  3.000
 LIZ  C27   C28  N5   103.75  3.000
 LIZ  C30   C28  N5   112.58  3.000
 LIZ  C29   C28  N5   111.26  3.000
 LIZ  HO8   O8   C7   109.95  3.000
 LIZ  O9    C9   O10  123.07  3.000
 LIZ  O9    C9   C10  125.22  3.000
 LIZ  O10   C9   C10  111.54  3.000
 LIZ  HO10  O10  C9   109.75  3.000
 LIZ  H14   C14  C18  106.28  3.000
 LIZ  H14   C14  C13  107.47  3.000
 LIZ  C18   C14  C13  107.87  3.000
 LIZ  H14   C14  N3   105.20  3.000
 LIZ  C18   C14  N3   115.58  3.000
 LIZ  C13   C14  N3   113.86  3.000
 LIZ  H18A  C18  H18  106.71  3.000
 LIZ  H18A  C18  C14  110.16  3.000
 LIZ  H18   C18  C14  109.65  3.000
 LIZ  H18A  C18  C17  109.73  3.000
 LIZ  H18   C18  C17  110.13  3.000
 LIZ  C14   C18  C17  110.39  3.000
 LIZ  H16A  C16  H16  106.69  3.000
 LIZ  H16A  C16  C17  110.24  3.000
 LIZ  H16   C16  C17  109.31  3.000
 LIZ  H16A  C16  C15  110.30  3.000
 LIZ  H16   C16  C15  108.26  3.000
 LIZ  C17   C16  C15  111.88  3.000
 LIZ  C12   N2   C13  116.73  3.000
 LIZ  C12   N2   C6   114.26  3.000
 LIZ  C13   N2   C6   117.83  3.000
 LIZ  HO6   O6   C5   109.41  3.000
 LIZ  H12A  C12  H12  104.14  3.000
 LIZ  H12A  C12  C11  110.36  3.000
 LIZ  H12   C12  C11  106.96  3.000
 LIZ  H12A  C12  N2   112.18  3.000
 LIZ  H12   C12  N2   107.96  3.000
 LIZ  C11   C12  N2   114.55  3.000
 LIZ  H11   C11  C25  108.08  3.000
 LIZ  H11   C11  C12  105.49  3.000
 LIZ  C25   C11  C12  111.43  3.000
 LIZ  H11   C11  N1   106.05  3.000
 LIZ  C25   C11  N1   112.80  3.000
 LIZ  C12   C11  N1   112.46  3.000
 LIZ  O3    C3   O4   123.33  3.000
 LIZ  O3    C3   C4   124.80  3.000
 LIZ  O4    C3   C4   111.85  3.000
 LIZ  HO4   O4   C3   110.19  3.000
 LIZ  H2A   C2   H2   105.74  3.000
 LIZ  H2A   C2   C1   106.69  3.000
 LIZ  H2    C2   C1   104.67  3.000
 LIZ  H2A   C2   N1   113.56  3.000
 LIZ  H2    C2   N1   108.90  3.000
 LIZ  C1    C2   N1   116.43  3.000
 LIZ  O1    C1   O2   123.59  3.000
 LIZ  O1    C1   C2   114.28  3.000
 LIZ  O2    C1   C2   122.09  3.000
 LIZ  HO1   O1   C1   109.78  3.000
 LIZ  H25A  C25  H25  106.50  3.000
 LIZ  H25A  C25  C19  108.89  3.000
 LIZ  H25   C25  C19  109.17  3.000
 LIZ  H25A  C25  C11  108.71  3.000
 LIZ  H25   C25  C11  110.17  3.000
 LIZ  C19   C25  C11  113.18  3.000
 LIZ  C25   C19  C24  121.48  3.000
 LIZ  C25   C19  C20  120.75  3.000
 LIZ  C24   C19  C20  117.75  3.000
 LIZ  H23   C23  C24  119.89  3.000
 LIZ  H23   C23  C22  119.78  3.000
 LIZ  C24   C23  C22  120.33  3.000
 LIZ  HN5   N5   C28  114.06  3.000
 LIZ  HN5   N5   C26  115.10  3.000
 LIZ  C28   N5   C26  130.35  3.000
 LIZ  H29A  C29  H29  106.80  3.000
 LIZ  H29A  C29  O11  106.86  3.000
 LIZ  H29   C29  O11  112.06  3.000
 LIZ  H29A  C29  C28  108.87  3.000
 LIZ  H29   C29  C28  108.72  3.000
 LIZ  O11   C29  C28  113.27  3.000
 LIZ  HO11  O11  C29  109.51  3.000
 LIZ  H30A  C30  H30  107.44  3.000
 LIZ  H30A  C30  O12  111.76  3.000
 LIZ  H30   C30  O12  111.49  3.000
 LIZ  H30A  C30  C28  107.81  3.000
 LIZ  H30   C30  C28  109.02  3.000
 LIZ  O12   C30  C28  109.22  3.000
 LIZ  HO12  O12  C30  107.76  3.000
 LIZ  H27A  C27  H27  106.48  3.000
 LIZ  H27A  C27  O13  107.05  3.000
 LIZ  H27   C27  O13  111.70  3.000
 LIZ  H27A  C27  C28  108.69  3.000
 LIZ  H27   C27  C28  109.29  3.000
 LIZ  O13   C27  C28  113.34  3.000
 LIZ  HO13  O13  C27  109.56  3.000
 LIZ  HN4   N4   C26  116.77  3.000
 LIZ  HN4   N4   C22  114.39  3.000
 LIZ  C26   N4   C22  128.28  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
 LIZ  CONST_01  C23   C22  C21  C20     0.00   0.0  0
 LIZ  CONST_02  C23   C24  C19  C20     0.00   0.0  0
 LIZ  CONST_03  C24   C19  C20  C21     0.00   0.0  0
 LIZ  CONST_04  C24   C23  C22  C21     0.00   0.0  0
 LIZ  CONST_05  C19   C20  C21  C22     0.00   0.0  0
 LIZ  CONST_06  C19   C24  C23  C22     0.00   0.0  0
 LIZ  CONST_07  N4    C22  C21  C20   180.00   0.0  0
 LIZ  CONST_08  C25   C19  C20  C21   180.00   0.0  0
 LIZ  CONST_09  N4    C22  C23  C24   180.00   0.0  0
 LIZ  CONST_10  C23   C24  C19  C25   180.00   0.0  0
 LIZ  CONST_11  H24   C24  C19  C20   180.00   0.0  0
 LIZ  CONST_12  H23   C23  C22  C21   180.00   0.0  0
 LIZ  CONST_13  H20   C20  C21  C22   180.00   0.0  0
 LIZ  CONST_14  H21   C21  C20  C19   180.00   0.0  0
 LIZ  CONST_18  S1    C26  N4   C22     0.00   0.0  0
 LIZ  CONST_19  N5    C26  N4   C22   180.00   0.0  0
 LIZ  CONST_20  N4    C26  N5   C28   180.00   0.0  0
 LIZ  CONST_21  S1    C26  N5   C28     0.00   0.0  0
 LIZ  CONST_22  HO4   O4   C3   C4    180.00   0.0  0
 LIZ  CONST_23  HO6   O6   C5   C6    180.00   0.0  0
 LIZ  CONST_24  HO8   O8   C7   C8    180.00   0.0  0
 LIZ  CONST_25  HO10  O10  C9   C10   180.00   0.0  0
 LIZ  CONST_26  HO1   O1   C1   C2    180.00   0.0  0
 LIZ  CONST_27  HN5   N5   C26  N4      0.00   0.0  0
 LIZ  Var_01    C17   C16  C15  C13   -54.82  30.0  1
 LIZ  Var_02    C18   C17  C16  C15    51.81  30.0  1
 LIZ  Var_03    C16   C17  C18  C14   -55.99  30.0  1
 LIZ  Var_04    C11   C25  C19  C20   -62.10  30.0  2
 LIZ  Var_05    C13   N2   C6   C5   -139.33  30.0  3
 LIZ  Var_06    C14   N3   C8   C7   -156.39  30.0  1
 LIZ  Var_07    C11   C12  N2   C13    92.02  30.0  3
 LIZ  Var_08    O4    C3   C4   N1     90.03  30.0  3
 LIZ  Var_09    O2    C1   C2   N1   -168.19  30.0  3
 LIZ  Var_10    O7    C7   C8   N3    -22.47  30.0  1
 LIZ  Var_11    O10   C9   C10  N3    153.31  30.0  3
 LIZ  Var_12    C1    C2   N1   C4     84.66  30.0  3
 LIZ  Var_13    C29   C28  N5   C26    59.81  30.0  3
 LIZ  Var_14    O6    C5   C6   N2   -169.80  30.0  2
 LIZ  Var_15    C3    C4   N1   C11   156.69  30.0  3
 LIZ  Var_16    O11   C29  C28  N5     48.43  30.0  3
 LIZ  Var_17    O12   C30  C28  N5    -53.74  30.0  3
 LIZ  Var_18    O13   C27  C28  N5    176.50  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
 LIZ  chir_01  C13  C15  C14  N2   negativ
 LIZ  chir_02  C14  N3   C18  C13  negativ
 LIZ  chir_03  C11  N1   C25  C12  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
 LIZ  plan-1  C20   0.020
 LIZ  plan-1  C21   0.020
 LIZ  plan-1  C22   0.020
 LIZ  plan-1  C24   0.020
 LIZ  plan-1  C25   0.020
 LIZ  plan-1  C19   0.020
 LIZ  plan-1  C23   0.020
 LIZ  plan-1  H20   0.020
 LIZ  plan-1  H21   0.020
 LIZ  plan-1  H24   0.020
 LIZ  plan-1  H23   0.020
 LIZ  plan-1  N4    0.020
 LIZ  plan-2  C22   0.020
 LIZ  plan-2  C26   0.020
 LIZ  plan-2  C28   0.020
 LIZ  plan-2  S1    0.020
 LIZ  plan-2  N5    0.020
 LIZ  plan-2  HN4   0.020
 LIZ  plan-2  HN5   0.020
 LIZ  plan-2  N4    0.020
 LIZ  plan-3  C5    0.020
 LIZ  plan-3  C6    0.020
 LIZ  plan-3  O6    0.020
 LIZ  plan-3  O5    0.020
 LIZ  plan-3  HO6   0.020
 LIZ  plan-4  C7    0.020
 LIZ  plan-4  C8    0.020
 LIZ  plan-4  O7    0.020
 LIZ  plan-4  O8    0.020
 LIZ  plan-4  HO8   0.020
 LIZ  plan-5  C10   0.020
 LIZ  plan-5  C9    0.020
 LIZ  plan-5  O10   0.020
 LIZ  plan-5  O9    0.020
 LIZ  plan-5  HO10  0.020
 LIZ  plan-6  C4    0.020
 LIZ  plan-6  C3    0.020
 LIZ  plan-6  O4    0.020
 LIZ  plan-6  O3    0.020
 LIZ  plan-6  HO4   0.020
 LIZ  plan-7  C2    0.020
 LIZ  plan-7  C1    0.020
 LIZ  plan-7  O2    0.020
 LIZ  plan-7  O1    0.020
 LIZ  plan-7  HO1   0.020

