# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 06:37:14 2020
#   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  89  49  .  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_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  -0.395    1.1883   1.4877  -0.9561
 LIZ  N3    N  NT     0  -0.420    5.2431  -1.3746  -0.3848
 LIZ  C4    C  CH2    0  -0.476    1.5732   0.3291  -1.7409
 LIZ  C5    C  C      0   0.394    3.1804  -0.2222   3.4992
 LIZ  C6    C  CH2    0  -0.400    4.1347   0.5429   2.5600
 LIZ  C7    C  C      0   0.403    6.7846  -2.9788  -1.6768
 LIZ  C8    C  CH2    0  -0.440    6.3253  -2.3485  -0.3520
 LIZ  C10   C  CH2    0  -0.409    4.0707  -1.9184   0.2734
 LIZ  C13   C  CH1    0  -0.061    4.6703   1.0793   0.2325
 LIZ  C15   C  CH2    0  -0.486    5.4151   2.3970   0.5404
 LIZ  C17   C  CH2    0  -0.453    7.3646   1.7562  -0.8467
 LIZ  C20   C  CR16   0  -0.272   -1.9574   0.4532   1.4813
 LIZ  C21   C  CR16   0  -0.264   -3.2024  -0.0214   1.1025
 LIZ  C22   C  CR6    0   0.384   -3.8398   0.5297  -0.0020
 LIZ  C24   C  CR16   0  -0.328   -1.9442   1.9804  -0.3472
 LIZ  C26   C  C      0   0.394   -6.2385  -0.0679   0.2385
 LIZ  C28   C  CT     0   0.053   -8.6398  -0.8229  -0.1318
 LIZ  O7    O  O      0  -0.599    6.6380  -2.3497  -2.7389
 LIZ  O8    O  OC    -1  -0.722    7.3719  -4.0812  -1.5541
 LIZ  C9    C  C      0   0.370    3.5284  -3.2160  -0.3483
 LIZ  O10   O  OC    -1  -0.572    2.7062  -3.8344   0.3676
 LIZ  O9    O  O      0  -0.702    3.9124  -3.5631  -1.4791
 LIZ  C14   C  CH1    0  -0.090    5.7181  -0.0396  -0.0078
 LIZ  C18   C  CH2    0  -0.420    6.6565   0.4422  -1.1321
 LIZ  C16   C  CH2    0  -0.417    6.3518   2.8491  -0.5658
 LIZ  N2    N  NT     0  -0.417    3.6424   0.8072   1.2312
 LIZ  O6    O  OC    -1  -0.545    3.6585  -0.4450   4.6375
 LIZ  O5    O  O      0  -0.658    2.0542  -0.5546   3.0974
 LIZ  C12   C  CH2    0  -0.303    2.5267   1.7421   1.2143
 LIZ  C11   C  CH1    0  -0.041    1.2436   1.2783   0.4909
 LIZ  C3    C  C      0   0.351    0.6240  -0.8865  -1.7478
 LIZ  O4    O  OC    -1  -0.622    0.9621  -1.7794  -2.5591
 LIZ  O3    O  O      0  -0.499   -0.3722  -0.8993  -1.0090
 LIZ  C2    C  CH2    0  -0.461    1.8107   2.6951  -1.4742
 LIZ  C1    C  C      0   0.338    1.2213   4.0450  -1.0035
 LIZ  O2    O  O      0  -0.555    0.0781   4.3378  -1.4161
 LIZ  O1    O  OC    -1  -0.571    1.9441   4.7731  -0.2917
 LIZ  C25   C  CH2    0  -0.601    0.0444   1.9367   1.2073
 LIZ  C19   C  CR6    0   0.250   -1.3035   1.4534   0.7680
 LIZ  C23   C  CR16   0  -0.349   -3.2017   1.5331  -0.7223
 LIZ  S1    S  S1     0  -0.483   -6.3544   0.4028   1.8477
 LIZ  N5    N  NH1    0  -0.633   -7.2416  -0.5866  -0.4816
 LIZ  C29   C  CH2    0  -0.127   -8.7714  -1.9197   0.9254
 LIZ  O11   O  OH1    0  -0.648   -8.1863  -3.1022   0.4376
 LIZ  C30   C  CH2    0  -0.141   -9.3332   0.4378   0.3900
 LIZ  O12   O  OH1    0  -0.680   -9.0604   1.5085  -0.4801
 LIZ  C27   C  CH2    0  -0.164   -9.2754  -1.2613  -1.4643
 LIZ  O13   O  OH1    0  -0.584  -10.6180  -1.6018  -1.2462
 LIZ  H4    H  HCH2   0   0.166    1.6508   0.6522  -2.7845
 LIZ  H4A   H  HCH2   0   0.249    2.5772  -0.0503  -1.4902
 LIZ  H6    H  HCH2   0   0.102    4.4460   1.4583   3.0966
 LIZ  H6A   H  HCH2   0   0.224    5.0431  -0.0610   2.4928
 LIZ  H8    H  HCH2   0   0.240    7.2254  -1.9018   0.0995
 LIZ  H8A   H  HCH2   0   0.232    6.0709  -3.1614   0.3378
 LIZ  H10   H  HCH2   0   0.183    4.2469  -2.1221   1.3441
 LIZ  H10A  H  HCH2   0   0.337    3.2639  -1.1896   0.2633
 LIZ  H13   H  HCH1   0   0.222    4.1450   1.2121  -0.7203
 LIZ  H15   H  HCH2   0   0.186    4.6830   3.1849   0.7326
 LIZ  H15A  H  HCH2   0   0.230    5.9890   2.2791   1.4673
 LIZ  H17   H  HCH2   0   0.226    8.0249   1.6401   0.0206
 LIZ  H17A  H  HCH2   0   0.210    8.0084   2.0208  -1.6901
 LIZ  H20   H  HCR6   0   0.228   -1.4705   0.0169   2.3469
 LIZ  H21   H  HCR6   0   0.207   -3.6789  -0.8115   1.6661
 LIZ  H24   H  HCR6   0   0.256   -1.4478   2.7529  -0.9203
 LIZ  H14   H  HCH1   0   0.176    6.3327  -0.1001   0.9133
 LIZ  H18   H  HCH2   0   0.195    6.0624   0.5290  -2.0471
 LIZ  H18A  H  HCH2   0   0.232    7.3983  -0.3264  -1.3390
 LIZ  H16   H  HCH2   0   0.237    5.7733   3.0569  -1.4737
 LIZ  H16A  H  HCH2   0   0.242    6.8436   3.7861  -0.2896
 LIZ  H12   H  HCH2   0   0.215    2.2481   1.9327   2.2513
 LIZ  H12A  H  HCH2   0   0.244    2.8181   2.7214   0.8235
 LIZ  H11   H  HCH1   0   0.284    1.1549   0.2092   0.6680
 LIZ  H2    H  HCH2   0   0.181    2.9006   2.7153  -1.3158
 LIZ  H2A   H  HCH2   0   0.214    1.6740   2.6726  -2.5613
 LIZ  H25   H  HCH2   0   0.206    0.1553   1.7193   2.2728
 LIZ  H25A  H  HCH2   0   0.257    0.1049   3.0228   1.1105
 LIZ  H23   H  HCR6   0   0.246   -3.6976   1.9670  -1.5837
 LIZ  HN4   H  HNH1   0   0.393   -5.1467  -0.0742  -1.4639
 LIZ  HN5   H  HNH1   0   0.404   -6.9890  -0.9079  -1.4056
 LIZ  H29   H  HCH2   0   0.206   -8.2806  -1.5755   1.8414
 LIZ  H29A  H  HCH2   0   0.159   -9.8341  -2.0563   1.1579
 LIZ  HO11  H  HOH1   0   0.459   -8.2877  -3.7818   1.1093
 LIZ  H30   H  HCH2   0   0.232  -10.4071   0.2258   0.4492
 LIZ  H30A  H  HCH2   0   0.226   -8.9825   0.6467   1.4039
 LIZ  HO12  H  HOH1   0   0.444   -9.5499   2.2733  -0.1658
 LIZ  H27   H  HCH2   0   0.224   -9.1746  -0.4382  -2.1820
 LIZ  H27A  H  HCH2   0   0.135   -8.7063  -2.1107  -1.8639
 LIZ  HO13  H  HOH1   0   0.466  -11.0172  -1.8047  -2.0965
 LIZ  N4    N  NH1    0  -0.701   -5.0876   0.0550  -0.4638

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    1.451  0.020  1.451
 LIZ  N1   C11   single    1.463  0.020  1.463
 LIZ  N1   C2    single    1.454  0.020  1.454
 LIZ  N3   C8    single    1.456  0.020  1.456
 LIZ  N3   C10   single    1.450  0.020  1.450
 LIZ  N3   C14   single    1.466  0.020  1.466
 LIZ  C4   C3    single    1.542  0.020  1.542
 LIZ  C5   C6    single    1.542  0.020  1.542
 LIZ  C5   O6    deloc     1.255  0.020  1.255
 LIZ  C5   O5    deloc     1.241  0.020  1.241
 LIZ  C6   N2    single    1.441  0.020  1.441
 LIZ  C7   C8    single    1.537  0.020  1.537
 LIZ  C7   O7    deloc     1.243  0.020  1.243
 LIZ  C7   O8    deloc     1.255  0.020  1.255
 LIZ  C10  C9    single    1.538  0.020  1.538
 LIZ  C13  C15   single    1.545  0.020  1.545
 LIZ  C13  C14   single    1.552  0.020  1.552
 LIZ  C13  N2    single    1.459  0.020  1.459
 LIZ  C15  C16   single    1.518  0.020  1.518
 LIZ  C17  C18   single    1.520  0.020  1.520
 LIZ  C17  C16   single    1.516  0.020  1.516
 LIZ  C20  C21   aromatic  1.385  0.020  1.385
 LIZ  C20  C19   aromatic  1.392  0.020  1.392
 LIZ  C21  C22   aromatic  1.389  0.020  1.389
 LIZ  C22  C23   aromatic  1.390  0.020  1.390
 LIZ  C22  N4    single    1.413  0.020  1.413
 LIZ  C24  C19   aromatic  1.390  0.020  1.390
 LIZ  C24  C23   aromatic  1.386  0.020  1.386
 LIZ  C26  N4    single    1.354  0.020  1.354
 LIZ  C26  S1    double    1.681  0.020  1.681
 LIZ  C26  N5    single    1.339  0.020  1.339
 LIZ  C28  N5    single    1.460  0.020  1.460
 LIZ  C28  C29   single    1.529  0.020  1.529
 LIZ  C28  C30   single    1.530  0.020  1.530
 LIZ  C28  C27   single    1.540  0.020  1.540
 LIZ  C9   O10   deloc     1.253  0.020  1.253
 LIZ  C9   O9    deloc     1.244  0.020  1.244
 LIZ  C14  C18   single    1.542  0.020  1.542
 LIZ  N2   C12   single    1.456  0.020  1.456
 LIZ  C12  C11   single    1.544  0.020  1.544
 LIZ  C11  C25   single    1.544  0.020  1.544
 LIZ  C3   O4    deloc     1.253  0.020  1.253
 LIZ  C3   O3    deloc     1.240  0.020  1.240
 LIZ  C2   C1    single    1.546  0.020  1.546
 LIZ  C1   O2    deloc     1.250  0.020  1.250
 LIZ  C1   O1    deloc     1.249  0.020  1.249
 LIZ  C25  C19   single    1.498  0.020  1.498
 LIZ  C29  O11   single    1.407  0.020  1.407
 LIZ  C30  O12   single    1.406  0.020  1.406
 LIZ  C27  O13   single    1.402  0.020  1.402
 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  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  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  C2   H2    single    0.970  0.020  1.090
 LIZ  C2   H2A   single    0.970  0.020  1.090
 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  117.07  3.000
 LIZ  C2    N1   C4   110.90  3.000
 LIZ  C11   N1   C4   114.24  3.000
 LIZ  C14   N3   C10  119.11  3.000
 LIZ  C14   N3   C8   111.25  3.000
 LIZ  C10   N3   C8   109.86  3.000
 LIZ  H4A   C4   H4   104.70  3.000
 LIZ  H4A   C4   C3   106.88  3.000
 LIZ  H4    C4   C3   105.78  3.000
 LIZ  H4A   C4   N1   113.16  3.000
 LIZ  H4    C4   N1   107.37  3.000
 LIZ  C3    C4   N1   117.93  3.000
 LIZ  O5    C5   O6   126.30  3.000
 LIZ  O5    C5   C6   119.82  3.000
 LIZ  O6    C5   C6   113.88  3.000
 LIZ  H6A   C6   H6   104.67  3.000
 LIZ  H6A   C6   N2   109.18  3.000
 LIZ  H6    C6   N2   113.06  3.000
 LIZ  H6A   C6   C5   106.12  3.000
 LIZ  H6    C6   C5   106.82  3.000
 LIZ  N2    C6   C5   116.17  3.000
 LIZ  O8    C7   O7   125.68  3.000
 LIZ  O8    C7   C8   114.56  3.000
 LIZ  O7    C7   C8   119.57  3.000
 LIZ  H8A   C8   H8   103.44  3.000
 LIZ  H8A   C8   C7   107.92  3.000
 LIZ  H8    C8   C7   105.98  3.000
 LIZ  H8A   C8   N3   109.74  3.000
 LIZ  H8    C8   N3   110.19  3.000
 LIZ  C7    C8   N3   118.48  3.000
 LIZ  H10A  C10  H10  104.55  3.000
 LIZ  H10A  C10  C9   107.47  3.000
 LIZ  H10   C10  C9   107.02  3.000
 LIZ  H10A  C10  N3   110.14  3.000
 LIZ  H10   C10  N3   112.35  3.000
 LIZ  C9    C10  N3   114.71  3.000
 LIZ  H13   C13  N2   106.26  3.000
 LIZ  H13   C13  C14  106.05  3.000
 LIZ  N2    C13  C14  116.57  3.000
 LIZ  H13   C13  C15  107.52  3.000
 LIZ  N2    C13  C15  111.24  3.000
 LIZ  C14   C13  C15  108.69  3.000
 LIZ  H15A  C15  H15  106.23  3.000
 LIZ  H15A  C15  C16  108.97  3.000
 LIZ  H15   C15  C16  109.08  3.000
 LIZ  H15A  C15  C13  109.22  3.000
 LIZ  H15   C15  C13  109.09  3.000
 LIZ  C16   C15  C13  113.97  3.000
 LIZ  H17A  C17  H17  106.34  3.000
 LIZ  H17A  C17  C16  111.20  3.000
 LIZ  H17   C17  C16  109.39  3.000
 LIZ  H17A  C17  C18  109.80  3.000
 LIZ  H17   C17  C18  109.74  3.000
 LIZ  C16   C17  C18  110.29  3.000
 LIZ  H20   C20  C19  119.15  3.000
 LIZ  H20   C20  C21  118.94  3.000
 LIZ  C19   C20  C21  121.90  3.000
 LIZ  H21   C21  C22  120.14  3.000
 LIZ  H21   C21  C20  120.26  3.000
 LIZ  C22   C21  C20  119.60  3.000
 LIZ  N4    C22  C23  118.60  3.000
 LIZ  N4    C22  C21  122.13  3.000
 LIZ  C23   C22  C21  119.18  3.000
 LIZ  H24   C24  C23  120.20  3.000
 LIZ  H24   C24  C19  118.95  3.000
 LIZ  C23   C24  C19  120.85  3.000
 LIZ  N5    C26  S1   124.86  3.000
 LIZ  N5    C26  N4   113.14  3.000
 LIZ  S1    C26  N4   122.00  3.000
 LIZ  C27   C28  C30  110.03  3.000
 LIZ  C27   C28  C29  111.01  3.000
 LIZ  C30   C28  C29  108.43  3.000
 LIZ  C27   C28  N5   103.53  3.000
 LIZ  C30   C28  N5   112.46  3.000
 LIZ  C29   C28  N5   111.35  3.000
 LIZ  O9    C9   O10  125.74  3.000
 LIZ  O9    C9   C10  119.63  3.000
 LIZ  O10   C9   C10  114.63  3.000
 LIZ  H14   C14  C18  106.59  3.000
 LIZ  H14   C14  C13  106.56  3.000
 LIZ  C18   C14  C13  107.37  3.000
 LIZ  H14   C14  N3   110.09  3.000
 LIZ  C18   C14  N3   107.11  3.000
 LIZ  C13   C14  N3   118.53  3.000
 LIZ  H18A  C18  H18  105.50  3.000
 LIZ  H18A  C18  C14  109.45  3.000
 LIZ  H18   C18  C14  107.71  3.000
 LIZ  H18A  C18  C17  109.19  3.000
 LIZ  H18   C18  C17  109.96  3.000
 LIZ  C14   C18  C17  114.63  3.000
 LIZ  H16A  C16  H16  106.50  3.000
 LIZ  H16A  C16  C17  111.34  3.000
 LIZ  H16   C16  C17  109.61  3.000
 LIZ  H16A  C16  C15  110.40  3.000
 LIZ  H16   C16  C15  109.53  3.000
 LIZ  C17   C16  C15  109.42  3.000
 LIZ  C12   N2   C13  114.35  3.000
 LIZ  C12   N2   C6   112.97  3.000
 LIZ  C13   N2   C6   115.13  3.000
 LIZ  H12A  C12  H12  104.55  3.000
 LIZ  H12A  C12  C11  108.84  3.000
 LIZ  H12   C12  C11  106.60  3.000
 LIZ  H12A  C12  N2   112.02  3.000
 LIZ  H12   C12  N2   107.27  3.000
 LIZ  C11   C12  N2   116.71  3.000
 LIZ  H11   C11  C25  106.27  3.000
 LIZ  H11   C11  C12  106.66  3.000
 LIZ  C25   C11  C12  107.45  3.000
 LIZ  H11   C11  N1   107.38  3.000
 LIZ  C25   C11  N1   111.62  3.000
 LIZ  C12   C11  N1   116.85  3.000
 LIZ  O3    C3   O4   126.52  3.000
 LIZ  O3    C3   C4   119.99  3.000
 LIZ  O4    C3   C4   113.48  3.000
 LIZ  H2A   C2   H2   105.45  3.000
 LIZ  H2A   C2   C1   105.81  3.000
 LIZ  H2    C2   C1   108.50  3.000
 LIZ  H2A   C2   N1   106.44  3.000
 LIZ  H2    C2   N1   112.80  3.000
 LIZ  C1    C2   N1   116.96  3.000
 LIZ  O1    C1   O2   125.52  3.000
 LIZ  O1    C1   C2   117.51  3.000
 LIZ  O2    C1   C2   116.90  3.000
 LIZ  H25A  C25  H25  106.18  3.000
 LIZ  H25A  C25  C19  110.17  3.000
 LIZ  H25   C25  C19  108.25  3.000
 LIZ  H25A  C25  C11  109.86  3.000
 LIZ  H25   C25  C11  106.77  3.000
 LIZ  C19   C25  C11  115.16  3.000
 LIZ  C25   C19  C24  121.86  3.000
 LIZ  C25   C19  C20  120.29  3.000
 LIZ  C24   C19  C20  117.85  3.000
 LIZ  H23   C23  C24  120.04  3.000
 LIZ  H23   C23  C22  119.36  3.000
 LIZ  C24   C23  C22  120.60  3.000
 LIZ  HN5   N5   C28  114.01  3.000
 LIZ  HN5   N5   C26  115.31  3.000
 LIZ  C28   N5   C26  130.61  3.000
 LIZ  H29A  C29  H29  107.24  3.000
 LIZ  H29A  C29  O11  111.84  3.000
 LIZ  H29   C29  O11  111.59  3.000
 LIZ  H29A  C29  C28  108.62  3.000
 LIZ  H29   C29  C28  108.32  3.000
 LIZ  O11   C29  C28  109.11  3.000
 LIZ  HO11  O11  C29  107.95  3.000
 LIZ  H30A  C30  H30  107.53  3.000
 LIZ  H30A  C30  O12  111.48  3.000
 LIZ  H30   C30  O12  111.75  3.000
 LIZ  H30A  C30  C28  109.17  3.000
 LIZ  H30   C30  C28  107.63  3.000
 LIZ  O12   C30  C28  109.16  3.000
 LIZ  HO12  O12  C30  107.75  3.000
 LIZ  H27A  C27  H27  107.15  3.000
 LIZ  H27A  C27  O13  111.41  3.000
 LIZ  H27   C27  O13  111.84  3.000
 LIZ  H27A  C27  C28  108.74  3.000
 LIZ  H27   C27  C28  108.34  3.000
 LIZ  O13   C27  C28  109.25  3.000
 LIZ  HO13  O13  C27  108.14  3.000
 LIZ  HN4   N4   C26  116.89  3.000
 LIZ  HN4   N4   C22  114.73  3.000
 LIZ  C26   N4   C22  127.72  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  HN5  N5   C26  N4      0.00   0.0  0
 LIZ  Var_01    C17  C16  C15  C13   -57.36  30.0  1
 LIZ  Var_02    C18  C17  C16  C15    53.73  30.0  1
 LIZ  Var_03    C16  C17  C18  C14   -57.27  30.0  1
 LIZ  Var_04    C11  C25  C19  C20    96.01  30.0  2
 LIZ  Var_05    C13  N2   C6   C5   -158.93  30.0  3
 LIZ  Var_06    C14  N3   C8   C7   -113.39  30.0  2
 LIZ  Var_07    C11  C12  N2   C13    99.58  30.0  3
 LIZ  Var_08    O4   C3   C4   N1    172.81  30.0  3
 LIZ  Var_09    O2   C1   C2   N1    -69.03  30.0  3
 LIZ  Var_10    O7   C7   C8   N3     27.08  30.0  2
 LIZ  Var_11    O10  C9   C10  N3    165.72  30.0  3
 LIZ  Var_12    C1   C2   N1   C4    164.10  30.0  3
 LIZ  Var_13    C29  C28  N5   C26   -67.86  30.0  3
 LIZ  Var_14    O6   C5   C6   N2    179.07  30.0  3
 LIZ  Var_15    C3   C4   N1   C11    69.86  30.0  3
 LIZ  Var_16    O11  C29  C28  N5    -58.14  30.0  3
 LIZ  Var_17    O12  C30  C28  N5     48.14  30.0  3
 LIZ  Var_18    O13  C27  C28  N5    176.39  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-4  C7   0.020
 LIZ  plan-4  C8   0.020
 LIZ  plan-4  O7   0.020
 LIZ  plan-4  O8   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-6  C4   0.020
 LIZ  plan-6  C3   0.020
 LIZ  plan-6  O4   0.020
 LIZ  plan-6  O3   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

