# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 04:16:36 2020
#   Inital geometry file: a 221 line input string
#   Ligand name: (1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-{[alpha-D-mannopyranosyl-(1->4)-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1->3)-beta-D-ribofuranosyl]oxy}cyclohexyl 2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)C[C@H]4N)[C@H](N)[C@@H](O)[C@@H]1O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O
#
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
 LIV  LIV  '(1R,2R,3S,4R,6S)-4,6-diamino-3-hydroxy-2-{[alpha-D-mannopyranosyl-(1->4)-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1->3)-beta-D-ribofuranosyl]oxy}cyclohexyl 2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranoside'  ligand  107  52  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LIV
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
 LIV  C11   C  CH1   0   0.300  -4.4774   1.5643   0.2014
 LIV  O11   O  O2    0  -0.533  -4.5128   0.5379   1.1585
 LIV  C21   C  CH1   0  -0.127  -4.1940   2.8641   0.9526
 LIV  N21   N  NH2   0  -0.809  -2.9550   2.7569   1.7095
 LIV  C31   C  CH2   0  -0.509  -5.4127   3.2636   1.7824
 LIV  C41   C  CH1   0   0.051  -6.6632   3.3213   0.9120
 LIV  O41   O  OH1   0  -0.673  -7.8280   3.5603   1.6696
 LIV  C51   C  CH1   0  -0.018  -6.8430   1.9889   0.1900
 LIV  O51   O  O2    0  -0.509  -5.6597   1.6730  -0.5330
 LIV  C61   C  CH2   0  -0.161  -7.9720   2.0259  -0.8173
 LIV  O61   O  OH1   0  -0.667  -8.1143   0.7470  -1.3910
 LIV  C12   C  CH1   0  -0.144  -4.9075  -3.6834   1.1158
 LIV  N12   N  NH2   0  -0.806  -5.2925  -5.0352   0.7396
 LIV  C62   C  CH1   0   0.087  -4.3199  -3.0027  -0.1170
 LIV  O62   O  OH1   0  -0.678  -3.2841  -3.7790  -0.6602
 LIV  C52   C  CH1   0   0.017  -3.7962  -1.6173   0.2387
 LIV  O52   O  O2    0  -0.516  -3.2521  -1.0050  -0.9159
 LIV  C42   C  CH1   0   0.064  -4.9391  -0.7590   0.7897
 LIV  C32   C  CH1   0  -0.103  -5.5043  -1.4217   2.0489
 LIV  N32   N  NH2   0  -0.797  -6.5896  -0.6293   2.6018
 LIV  C22   C  CH2   0  -0.463  -6.0115  -2.8195   1.7110
 LIV  C13   C  CH1   0   0.296  -1.8731  -0.9347  -0.9774
 LIV  C23   C  CH1   0  -0.018  -1.4318  -0.5382  -2.3799
 LIV  O23   O  OH1   0  -0.656  -1.4145  -1.5675  -3.3193
 LIV  C33   C  CH1   0  -0.059  -0.0472   0.0449  -2.1269
 LIV  C43   C  CH1   0   0.011  -0.2115   0.6667  -0.7249
 LIV  O43   O  O2    0  -0.510  -1.4033   0.1109  -0.1661
 LIV  C53   C  CH2   0  -0.193  -0.3114   2.1809  -0.7581
 LIV  O53   O  OH1   0  -0.719  -0.4493   2.7501   0.5133
 LIV  C44   C  CH1   0   0.024   4.9344  -0.1394  -1.8353
 LIV  O44   O  O2    0  -0.494   5.0684  -0.4943  -0.4766
 LIV  C34   C  CH1   0  -0.004   4.5556  -1.3632  -2.6825
 LIV  O34   O  OH1   0  -0.669   4.7612  -0.9755  -4.0231
 LIV  C24   C  CH1   0  -0.187   3.1042  -1.8231  -2.4558
 LIV  N24   N  NH2   0  -0.786   2.9808  -2.5049  -1.1840
 LIV  C14   C  CH1   0   0.350   2.1837  -0.6045  -2.5030
 LIV  O33   O  O2    0  -0.508   0.9063  -0.9951  -2.1431
 LIV  C54   C  CH1   0   0.029   3.8615   0.9336  -1.9575
 LIV  O54   O  O2    0  -0.482   2.6076   0.3919  -1.6188
 LIV  C64   C  CH2   0  -0.301   4.1152   2.1486  -1.0822
 LIV  N64   N  NH2   0  -0.778   3.2482   3.2515  -1.4596
 LIV  C15   C  CH1   0   0.236   6.3161  -0.9681  -0.0889
 LIV  C25   C  CH1   0  -0.029   6.1173  -1.7716   1.1995
 LIV  C35   C  CH1   0   0.004   5.7519  -0.8161   2.3304
 LIV  C45   C  CH1   0   0.028   6.7928   0.2912   2.4575
 LIV  C55   C  CH1   0  -0.013   6.9585   0.9933   1.1088
 LIV  C65   C  CH2   0  -0.161   8.0874   2.0015   1.1277
 LIV  O25   O  OH1   0  -0.670   7.2991  -2.4454   1.5522
 LIV  O35   O  OH1   0  -0.674   5.6626  -1.4627   3.5784
 LIV  O45   O  OH1   0  -0.676   6.3858   1.2629   3.3929
 LIV  O55   O  O2    0  -0.496   7.2502   0.0569   0.0862
 LIV  O65   O  OH1   0  -0.667   8.0877   2.7027  -0.0940
 LIV  H11   H  HCH1  0   0.240  -3.6963   1.3893  -0.5397
 LIV  H21   H  HCH1  0   0.246  -4.0366   3.6286   0.1844
 LIV  H211  H  HNH2  0   0.366  -2.8136   3.6107   2.2376
 LIV  H212  H  HNH2  0   0.359  -3.0341   2.0128   2.3924
 LIV  H311  H  HCH2  0   0.247  -5.2351   4.2408   2.2428
 LIV  H312  H  HCH2  0   0.232  -5.5657   2.5472   2.5950
 LIV  H41   H  HCH1  0   0.200  -6.5237   4.1066   0.1519
 LIV  H3    H  HOH1  0   0.454  -7.7381   4.4179   2.0970
 LIV  H51   H  HCH1  0   0.234  -7.0567   1.2109   0.9357
 LIV  H611  H  HCH2  0   0.208  -8.8853   2.3399  -0.3011
 LIV  H612  H  HCH2  0   0.189  -7.7516   2.7909  -1.5758
 LIV  H61   H  HOH1  0   0.454  -8.8874   0.7644  -1.9619
 LIV  H12   H  HCH1  0   0.236  -4.1048  -3.7805   1.8572
 LIV  H121  H  HNH2  0   0.360  -5.4578  -5.5950   1.5658
 LIV  H122  H  HNH2  0   0.348  -6.1679  -5.0179   0.2277
 LIV  H62   H  HCH1  0   0.188  -5.1337  -2.8781  -0.8546
 LIV  H2    H  HOH1  0   0.441  -3.5804  -4.6949  -0.5442
 LIV  H52   H  HCH1  0   0.228  -3.0266  -1.7166   1.0168
 LIV  H42   H  HCH1  0   0.227  -5.7401  -0.6982   0.0405
 LIV  H32   H  HCH1  0   0.204  -4.6698  -1.5353   2.7621
 LIV  H321  H  HNH2  0   0.349  -6.9338  -1.0895   3.4363
 LIV  H322  H  HNH2  0   0.350  -6.2307   0.2634   2.9151
 LIV  H221  H  HCH2  0   0.224  -6.8488  -2.7422   1.0078
 LIV  H222  H  HCH2  0   0.246  -6.3994  -3.2961   2.6157
 LIV  H13   H  HCH1  0   0.208  -1.4217  -1.8928  -0.6757
 LIV  H23   H  HCH1  0   0.225  -2.0819   0.2938  -2.6956
 LIV  H1    H  HOH1  0   0.452  -2.3161  -1.8871  -3.4262
 LIV  H33   H  HCH1  0   0.250   0.2043   0.8039  -2.8784
 LIV  H43   H  HCH1  0   0.231   0.6388   0.3835  -0.0989
 LIV  H531  H  HCH2  0   0.233   0.6229   2.5523  -1.1907
 LIV  H532  H  HCH2  0   0.173  -1.1286   2.4738  -1.4373
 LIV  H53   H  HOH1  0   0.467  -1.3716   2.6303   0.8465
 LIV  H34   H  HCH1  0   0.231   5.2230  -2.1997  -2.4206
 LIV  H4    H  HOH1  0   0.454   4.4688  -1.6894  -4.5988
 LIV  H24   H  HCH1  0   0.224   2.8394  -2.4717  -3.3092
 LIV  H241  H  HNH2  0   0.345   2.0929  -2.9873  -1.1443
 LIV  H242  H  HNH2  0   0.343   3.6907  -3.2224  -1.1127
 LIV  H14   H  HCH1  0   0.181   2.1827  -0.1935  -3.5307
 LIV  H54   H  HCH1  0   0.212   3.8611   1.2648  -3.0092
 LIV  H11A  H  HCH2  0   0.204   5.1858   2.3941  -1.1348
 LIV  H12A  H  HCH2  0   0.229   3.9082   1.8843  -0.0438
 LIV  H641  H  HNH2  0   0.348   3.2751   3.9618  -0.7408
 LIV  H642  H  HNH2  0   0.339   3.6033   3.6926  -2.2990
 LIV  H15   H  HCH1  0   0.234   6.7567  -1.6136  -0.8622
 LIV  H25   H  HCH1  0   0.229   5.2879  -2.4747   1.0358
 LIV  H35   H  HCH1  0   0.227   4.7949  -0.3455   2.0674
 LIV  H45   H  HCH1  0   0.212   7.7564  -0.1521   2.7494
 LIV  H55   H  HCH1  0   0.230   6.0252   1.5266   0.8877
 LIV  H651  H  HCH2  0   0.209   7.9376   2.6736   1.9790
 LIV  H652  H  HCH2  0   0.194   9.0374   1.4750   1.2951
 LIV  H7    H  HOH1  0   0.454   7.4693  -3.1284   0.8963
 LIV  H6    H  HOH1  0   0.456   4.8260  -1.9357   3.6224
 LIV  H5    H  HOH1  0   0.452   6.2823   0.8277   4.2453
 LIV  H65   H  HOH1  0   0.455   8.7811   3.3671  -0.0527
 LIV  H44   H  HCH1  0   0.240   5.8757   0.2712  -2.2251

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
 LIV  C11  O11   single  1.404  0.020  1.404
 LIV  C11  C21   single  1.528  0.020  1.528
 LIV  C11  O51   single  1.396  0.020  1.396
 LIV  C11  H11   single  0.970  0.020  1.090
 LIV  O11  C42   single  1.414  0.020  1.414
 LIV  C21  N21   single  1.456  0.020  1.456
 LIV  C21  C31   single  1.528  0.020  1.528
 LIV  C21  H21   single  0.970  0.020  1.090
 LIV  N21  H211  single  0.890  0.020  1.040
 LIV  N21  H212  single  0.890  0.020  1.040
 LIV  C31  C41   single  1.525  0.020  1.525
 LIV  C31  H311  single  0.970  0.020  1.090
 LIV  C31  H312  single  0.970  0.020  1.090
 LIV  C41  O41   single  1.410  0.020  1.410
 LIV  C41  C51   single  1.526  0.020  1.526
 LIV  C41  H41   single  0.970  0.020  1.090
 LIV  O41  H3    single  0.850  0.020  0.980
 LIV  C51  O51   single  1.422  0.020  1.422
 LIV  C51  C61   single  1.513  0.020  1.513
 LIV  C51  H51   single  0.970  0.020  1.090
 LIV  C61  O61   single  1.409  0.020  1.409
 LIV  C61  H611  single  0.970  0.020  1.090
 LIV  C61  H612  single  0.970  0.020  1.090
 LIV  O61  H61   single  0.850  0.020  0.980
 LIV  C12  N12   single  1.455  0.020  1.455
 LIV  C12  C62   single  1.526  0.020  1.526
 LIV  C12  C22   single  1.523  0.020  1.523
 LIV  C12  H12   single  0.970  0.020  1.090
 LIV  N12  H121  single  0.890  0.020  1.040
 LIV  N12  H122  single  0.890  0.020  1.040
 LIV  C62  O62   single  1.404  0.020  1.404
 LIV  C62  C52   single  1.523  0.020  1.523
 LIV  C62  H62   single  0.970  0.020  1.090
 LIV  O62  H2    single  0.850  0.020  0.980
 LIV  C52  O52   single  1.416  0.020  1.416
 LIV  C52  C42   single  1.532  0.020  1.532
 LIV  C52  H52   single  0.970  0.020  1.090
 LIV  O52  C13   single  1.382  0.020  1.382
 LIV  C42  C32   single  1.531  0.020  1.531
 LIV  C42  H42   single  0.970  0.020  1.090
 LIV  C32  N32   single  1.453  0.020  1.453
 LIV  C32  C22   single  1.525  0.020  1.525
 LIV  C32  H32   single  0.970  0.020  1.090
 LIV  N32  H321  single  0.890  0.020  1.040
 LIV  N32  H322  single  0.890  0.020  1.040
 LIV  C22  H221  single  0.970  0.020  1.090
 LIV  C22  H222  single  0.970  0.020  1.090
 LIV  C13  C23   single  1.523  0.020  1.523
 LIV  C13  O43   single  1.404  0.020  1.404
 LIV  C13  H13   single  0.970  0.020  1.090
 LIV  C23  O23   single  1.394  0.020  1.394
 LIV  C23  C33   single  1.524  0.020  1.524
 LIV  C23  H23   single  0.970  0.020  1.090
 LIV  O23  H1    single  0.850  0.020  0.980
 LIV  C33  C43   single  1.542  0.020  1.542
 LIV  C33  O33   single  1.411  0.020  1.411
 LIV  C33  H33   single  0.970  0.020  1.090
 LIV  C43  O43   single  1.429  0.020  1.429
 LIV  C43  C53   single  1.518  0.020  1.518
 LIV  C43  H43   single  0.970  0.020  1.090
 LIV  C53  O53   single  1.400  0.020  1.400
 LIV  C53  H531  single  0.970  0.020  1.090
 LIV  C53  H532  single  0.970  0.020  1.090
 LIV  O53  H53   single  0.850  0.020  0.980
 LIV  C44  O44   single  1.411  0.020  1.411
 LIV  C44  C34   single  1.536  0.020  1.536
 LIV  C44  C54   single  1.522  0.020  1.522
 LIV  C44  H44   single  0.970  0.020  1.090
 LIV  O44  C15   single  1.390  0.020  1.390
 LIV  C34  O34   single  1.411  0.020  1.411
 LIV  C34  C24   single  1.539  0.020  1.539
 LIV  C34  H34   single  0.970  0.020  1.090
 LIV  O34  H4    single  0.850  0.020  0.980
 LIV  C24  N24   single  1.448  0.020  1.448
 LIV  C24  C14   single  1.528  0.020  1.528
 LIV  C24  H24   single  0.970  0.020  1.090
 LIV  N24  H241  single  0.890  0.020  1.040
 LIV  N24  H242  single  0.890  0.020  1.040
 LIV  C14  O33   single  1.383  0.020  1.383
 LIV  C14  O54   single  1.398  0.020  1.398
 LIV  C14  H14   single  0.970  0.020  1.090
 LIV  C54  O54   single  1.407  0.020  1.407
 LIV  C54  C64   single  1.519  0.020  1.519
 LIV  C54  H54   single  0.970  0.020  1.090
 LIV  C64  N64   single  1.453  0.020  1.453
 LIV  C64  H11A  single  0.970  0.020  1.090
 LIV  C64  H12A  single  0.970  0.020  1.090
 LIV  N64  H641  single  0.890  0.020  1.040
 LIV  N64  H642  single  0.890  0.020  1.040
 LIV  C15  C25   single  1.531  0.020  1.531
 LIV  C15  O55   single  1.398  0.020  1.398
 LIV  C15  H15   single  0.970  0.020  1.090
 LIV  C25  C35   single  1.525  0.020  1.525
 LIV  C25  O25   single  1.405  0.020  1.405
 LIV  C25  H25   single  0.970  0.020  1.090
 LIV  C35  C45   single  1.525  0.020  1.525
 LIV  C35  O35   single  1.408  0.020  1.408
 LIV  C35  H35   single  0.970  0.020  1.090
 LIV  C45  C55   single  1.529  0.020  1.529
 LIV  C45  O45   single  1.409  0.020  1.409
 LIV  C45  H45   single  0.970  0.020  1.090
 LIV  C55  C65   single  1.514  0.020  1.514
 LIV  C55  O55   single  1.417  0.020  1.417
 LIV  C55  H55   single  0.970  0.020  1.090
 LIV  C65  O65   single  1.409  0.020  1.409
 LIV  C65  H651  single  0.970  0.020  1.090
 LIV  C65  H652  single  0.970  0.020  1.090
 LIV  O25  H7    single  0.850  0.020  0.980
 LIV  O35  H6    single  0.850  0.020  0.980
 LIV  O45  H5    single  0.850  0.020  0.980
 LIV  O65  H65   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
 LIV  H11   C11  O51   105.16  3.000
 LIV  H11   C11  C21   109.74  3.000
 LIV  O51   C11  C21   110.46  3.000
 LIV  H11   C11  O11   111.34  3.000
 LIV  O51   C11  O11   113.22  3.000
 LIV  C21   C11  O11   106.95  3.000
 LIV  C42   O11  C11   120.02  3.000
 LIV  H21   C21  C31   108.25  3.000
 LIV  H21   C21  N21   107.08  3.000
 LIV  C31   C21  N21   114.57  3.000
 LIV  H21   C21  C11   106.00  3.000
 LIV  C31   C21  C11   109.98  3.000
 LIV  N21   C21  C11   110.54  3.000
 LIV  H212  N21  H211  106.16  3.000
 LIV  H212  N21  C21   109.76  3.000
 LIV  H211  N21  C21   109.12  3.000
 LIV  H312  C31  H311  107.15  3.000
 LIV  H312  C31  C41   109.51  3.000
 LIV  H311  C31  C41   109.83  3.000
 LIV  H312  C31  C21   110.11  3.000
 LIV  H311  C31  C21   109.42  3.000
 LIV  C41   C31  C21   110.74  3.000
 LIV  H41   C41  C51   108.11  3.000
 LIV  H41   C41  O41   110.76  3.000
 LIV  C51   C41  O41   107.75  3.000
 LIV  H41   C41  C31   108.48  3.000
 LIV  C51   C41  C31   109.50  3.000
 LIV  O41   C41  C31   112.16  3.000
 LIV  H3    O41  C41   108.21  3.000
 LIV  H51   C51  C61   108.90  3.000
 LIV  H51   C51  O51   110.46  3.000
 LIV  C61   C51  O51   106.72  3.000
 LIV  H51   C51  C41   108.67  3.000
 LIV  C61   C51  C41   112.43  3.000
 LIV  O51   C51  C41   109.66  3.000
 LIV  C51   O51  C11   117.03  3.000
 LIV  H612  C61  H611  107.03  3.000
 LIV  H612  C61  O61   111.77  3.000
 LIV  H611  C61  O61   111.59  3.000
 LIV  H612  C61  C51   109.06  3.000
 LIV  H611  C61  C51   108.38  3.000
 LIV  O61   C61  C51   108.92  3.000
 LIV  H61   O61  C61   107.86  3.000
 LIV  H12   C12  C22   108.45  3.000
 LIV  H12   C12  C62   107.69  3.000
 LIV  C22   C12  C62   109.99  3.000
 LIV  H12   C12  N12   106.63  3.000
 LIV  C22   C12  N12   115.86  3.000
 LIV  C62   C12  N12   107.91  3.000
 LIV  H122  N12  H121  106.30  3.000
 LIV  H122  N12  C12   110.06  3.000
 LIV  H121  N12  C12   110.26  3.000
 LIV  H62   C62  C52   107.85  3.000
 LIV  H62   C62  O62   110.33  3.000
 LIV  C52   C62  O62   109.85  3.000
 LIV  H62   C62  C12   107.82  3.000
 LIV  C52   C62  C12   110.45  3.000
 LIV  O62   C62  C12   110.49  3.000
 LIV  H2    O62  C62   104.51  3.000
 LIV  H52   C52  C42   108.57  3.000
 LIV  H52   C52  O52   110.33  3.000
 LIV  C42   C52  O52   109.74  3.000
 LIV  H52   C52  C62   108.91  3.000
 LIV  C42   C52  C62   109.70  3.000
 LIV  O52   C52  C62   109.58  3.000
 LIV  C13   O52  C52   116.22  3.000
 LIV  H42   C42  C32   108.40  3.000
 LIV  H42   C42  C52   109.26  3.000
 LIV  C32   C42  C52   109.19  3.000
 LIV  H42   C42  O11   110.30  3.000
 LIV  C32   C42  O11   107.08  3.000
 LIV  C52   C42  O11   112.51  3.000
 LIV  H32   C32  C22   107.48  3.000
 LIV  H32   C32  N32   112.02  3.000
 LIV  C22   C32  N32   109.62  3.000
 LIV  H32   C32  C42   107.27  3.000
 LIV  C22   C32  C42   109.71  3.000
 LIV  N32   C32  C42   110.65  3.000
 LIV  H322  N32  H321  105.44  3.000
 LIV  H322  N32  C32   109.51  3.000
 LIV  H321  N32  C32   108.63  3.000
 LIV  H222  C22  H221  106.89  3.000
 LIV  H222  C22  C32   109.52  3.000
 LIV  H221  C22  C32   109.37  3.000
 LIV  H222  C22  C12   109.46  3.000
 LIV  H221  C22  C12   110.06  3.000
 LIV  C32   C22  C12   111.43  3.000
 LIV  H13   C13  O43   110.63  3.000
 LIV  H13   C13  C23   111.10  3.000
 LIV  O43   C13  C23   103.96  3.000
 LIV  H13   C13  O52   110.64  3.000
 LIV  O43   C13  O52   110.24  3.000
 LIV  C23   C13  O52   110.08  3.000
 LIV  H23   C23  C33   107.14  3.000
 LIV  H23   C23  O23   111.83  3.000
 LIV  C33   C23  O23   112.54  3.000
 LIV  H23   C23  C13   106.83  3.000
 LIV  C33   C23  C13   102.13  3.000
 LIV  O23   C23  C13   115.60  3.000
 LIV  H1    O23  C23   107.97  3.000
 LIV  H33   C33  O33   110.31  3.000
 LIV  H33   C33  C43   111.61  3.000
 LIV  O33   C33  C43   112.30  3.000
 LIV  H33   C33  C23   111.05  3.000
 LIV  O33   C33  C23   109.27  3.000
 LIV  C43   C33  C23   102.03  3.000
 LIV  H43   C43  C53   108.79  3.000
 LIV  H43   C43  O43   108.91  3.000
 LIV  C53   C43  O43   109.98  3.000
 LIV  H43   C43  C33   109.46  3.000
 LIV  C53   C43  C33   112.90  3.000
 LIV  O43   C43  C33   106.71  3.000
 LIV  C43   O43  C13   110.04  3.000
 LIV  H532  C53  H531  107.41  3.000
 LIV  H532  C53  O53   112.24  3.000
 LIV  H531  C53  O53   107.75  3.000
 LIV  H532  C53  C43   109.11  3.000
 LIV  H531  C53  C43   106.92  3.000
 LIV  O53   C53  C43   113.10  3.000
 LIV  H53   O53  C53   110.42  3.000
 LIV  H44   C44  C54   108.18  3.000
 LIV  H44   C44  C34   108.27  3.000
 LIV  C54   C44  C34   110.09  3.000
 LIV  H44   C44  O44   110.76  3.000
 LIV  C54   C44  O44   108.76  3.000
 LIV  C34   C44  O44   110.75  3.000
 LIV  C15   O44  C44   116.09  3.000
 LIV  H34   C34  C24   108.02  3.000
 LIV  H34   C34  O34   110.26  3.000
 LIV  C24   C34  O34   111.07  3.000
 LIV  H34   C34  C44   108.93  3.000
 LIV  C24   C34  C44   112.91  3.000
 LIV  O34   C34  C44   105.62  3.000
 LIV  H4    O34  C34   108.69  3.000
 LIV  H24   C24  C14   107.47  3.000
 LIV  H24   C24  N24   112.44  3.000
 LIV  C14   C24  N24   110.57  3.000
 LIV  H24   C24  C34   106.72  3.000
 LIV  C14   C24  C34   108.98  3.000
 LIV  N24   C24  C34   110.51  3.000
 LIV  H242  N24  H241  105.96  3.000
 LIV  H242  N24  C24   109.63  3.000
 LIV  H241  N24  C24   109.50  3.000
 LIV  H14   C14  O54   108.84  3.000
 LIV  H14   C14  O33   110.21  3.000
 LIV  O54   C14  O33   108.46  3.000
 LIV  H14   C14  C24   108.99  3.000
 LIV  O54   C14  C24   111.49  3.000
 LIV  O33   C14  C24   108.85  3.000
 LIV  C14   O33  C33   114.76  3.000
 LIV  H54   C54  C64   108.03  3.000
 LIV  H54   C54  O54   110.17  3.000
 LIV  C64   C54  O54   108.55  3.000
 LIV  H54   C54  C44   106.77  3.000
 LIV  C64   C54  C44   113.57  3.000
 LIV  O54   C54  C44   109.71  3.000
 LIV  C54   O54  C14   113.10  3.000
 LIV  H12A  C64  H11A  106.52  3.000
 LIV  H12A  C64  N64   108.53  3.000
 LIV  H11A  C64  N64   113.52  3.000
 LIV  H12A  C64  C54   108.84  3.000
 LIV  H11A  C64  C54   108.28  3.000
 LIV  N64   C64  C54   110.97  3.000
 LIV  H642  N64  H641  105.91  3.000
 LIV  H642  N64  C64   109.68  3.000
 LIV  H641  N64  C64   109.44  3.000
 LIV  H15   C15  O55   104.53  3.000
 LIV  H15   C15  C25   109.61  3.000
 LIV  O55   C15  C25   111.47  3.000
 LIV  H15   C15  O44   111.33  3.000
 LIV  O55   C15  O44   112.64  3.000
 LIV  C25   C15  O44   107.28  3.000
 LIV  H25   C25  O25   111.41  3.000
 LIV  H25   C25  C35   109.29  3.000
 LIV  O25   C25  C35   108.41  3.000
 LIV  H25   C25  C15   107.95  3.000
 LIV  O25   C25  C15   110.71  3.000
 LIV  C35   C25  C15   109.04  3.000
 LIV  H35   C35  O35   110.71  3.000
 LIV  H35   C35  C45   107.67  3.000
 LIV  O35   C35  C45   107.62  3.000
 LIV  H35   C35  C25   107.44  3.000
 LIV  O35   C35  C25   112.62  3.000
 LIV  C45   C35  C25   110.68  3.000
 LIV  H45   C45  O45   110.78  3.000
 LIV  H45   C45  C55   108.91  3.000
 LIV  O45   C45  C55   107.47  3.000
 LIV  H45   C45  C35   109.11  3.000
 LIV  O45   C45  C35   111.04  3.000
 LIV  C55   C45  C35   109.50  3.000
 LIV  H55   C55  O55   110.54  3.000
 LIV  H55   C55  C65   108.25  3.000
 LIV  O55   C55  C65   107.20  3.000
 LIV  H55   C55  C45   107.97  3.000
 LIV  O55   C55  C45   110.81  3.000
 LIV  C65   C55  C45   112.06  3.000
 LIV  H652  C65  H651  107.09  3.000
 LIV  H652  C65  O65   111.74  3.000
 LIV  H651  C65  O65   111.64  3.000
 LIV  H652  C65  C55   109.12  3.000
 LIV  H651  C65  C55   108.45  3.000
 LIV  O65   C65  C55   108.72  3.000
 LIV  H7    O25  C25   108.54  3.000
 LIV  H6    O35  C35   108.75  3.000
 LIV  H5    O45  C45   107.89  3.000
 LIV  C55   O55  C15   115.94  3.000
 LIV  H65   O65  C65   107.88  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
 LIV  Var_01  H641  N64  C64  C54  166.79  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
 LIV  chir_01  C11  O11  C21  O51  positiv
 LIV  chir_02  C21  N21  C31  C11  positiv
 LIV  chir_03  C41  O41  C51  C31  positiv
 LIV  chir_04  C51  O51  C41  C61  negativ
 LIV  chir_05  C12  N12  C62  C22  negativ
 LIV  chir_06  C62  O62  C12  C52  negativ
 LIV  chir_07  C52  O52  C42  C62  negativ
 LIV  chir_08  C42  O11  C32  C52  positiv
 LIV  chir_09  C32  N32  C22  C42  negativ
 LIV  chir_10  C13  O52  O43  C23  positiv
 LIV  chir_11  C23  O23  C33  C13  positiv
 LIV  chir_12  C33  O33  C23  C43  negativ
 LIV  chir_13  C43  O43  C33  C53  negativ
 LIV  chir_14  C44  O44  C34  C54  negativ
 LIV  chir_15  C34  O34  C24  C44  positiv
 LIV  chir_16  C24  N24  C14  C34  negativ
 LIV  chir_17  C14  O33  O54  C24  negativ
 LIV  chir_18  C54  O54  C44  C64  positiv
 LIV  chir_19  C15  O44  O55  C25  negativ
 LIV  chir_20  C25  O25  C15  C35  positiv
 LIV  chir_21  C35  O35  C25  C45  positiv
 LIV  chir_22  C45  O45  C35  C55  negativ
 LIV  chir_23  C55  O55  C45  C65  negativ

