# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 07:16:12 2020
#   Inital geometry file: a 230 line input string
#   Ligand name: (3R,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-[(5R)-5-hydroxy-4-oxo-4,5-dihydropyridin-2-yl]-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-3-(prop-2-en-1-yl)-9-oxa-2,5,8-triazaundec-7-en-11-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H](CC=C)NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=CC(=O)[C@H](O)C=N2)c3csc(N)n3)C(O)=O
#
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
 3LB  3LB  '(3R,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-4-formyl-1-[({3-[(5R)-5-hydroxy-4-oxo-4,5-dihydropyridin-2-yl]-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-3-(prop-2-en-1-yl)-9-oxa-2,5,8-triazaundec-7-en-11-oic acid'  ligand  86  53  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3LB
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
 3LB  C1   C  CT     0   0.115   7.4518  -0.9216  -1.2243
 3LB  C2   C  CH3    0  -0.671   7.5590  -2.3660  -1.7006
 3LB  C3   C  C      0   0.397   7.6213   0.0384  -2.4335
 3LB  O5   O  O      0  -0.470  -0.1409   2.0439  -1.4051
 3LB  N6   N  NR5    0  -0.574  -2.9984   2.4634  -1.4615
 3LB  C7   C  CR5    0   0.275   2.8883  -2.2537   3.7221
 3LB  C9   C  CH1    0  -0.168   2.9925   2.1442   0.4790
 3LB  C10  C  C1     0   0.160   3.5092   3.4125   1.1036
 3LB  C11  C  CH1    0  -0.106   1.5163   1.8834   0.8877
 3LB  C12  C  CH2    0  -0.544   1.3469   1.5670   2.3736
 3LB  C13  C  C1     0  -0.154  -0.0533   1.1078   2.6634
 3LB  C14  C  C2     0  -0.537  -0.4368  -0.1616   2.5770
 3LB  C16  C  CR5    0   0.731  -3.3674   1.9844  -0.2159
 3LB  C19  C  CR16   0  -0.385  -2.9616  -1.0848  -3.6403
 3LB  C20  C  CR6    0   0.407  -3.2533  -2.3034  -4.3946
 3LB  C21  C  CR16   0  -0.142  -3.9746  -3.3605  -3.5859
 3LB  C22  C  CR16   0  -0.030  -4.8524  -2.7638  -2.5268
 3LB  O12  O  OS     0  -0.686  -8.3315  -1.7973   1.0491
 3LB  S2   S  S      0   1.196  -7.6879  -1.2015   2.2206
 3LB  O11  O  OS     0  -0.688  -8.1123   0.1403   2.6236
 3LB  C26  C  CH3    0  -0.786  -7.8883  -2.3011   3.6025
 3LB  C25  C  CH2    0  -0.624  -5.9187  -1.1752   1.9448
 3LB  N7   N  NR5    0  -0.572  -3.6793   0.6754  -0.4849
 3LB  O8   O  O      0  -0.455  -3.3820   2.5735   0.8386
 3LB  C17  C  CR5    0   0.507  -3.4656   0.4578  -1.8234
 3LB  C18  C  CR6    0   0.223  -3.6678  -0.8122  -2.5274
 3LB  N9   N  N      0  -0.400  -4.6776  -1.6180  -2.0039
 3LB  O10  O  OH1    0  -0.647  -4.6148  -4.2800  -4.4027
 3LB  N8   N  N      0  -0.228  -3.0477   1.5156  -2.4282
 3LB  S1   S  S      0   1.567  -2.2844   3.9699  -1.7417
 3LB  O6   O  OS     0  -0.584  -1.8043   3.9199  -3.0912
 3LB  O7   O  OS     0  -0.607  -3.2005   4.9845  -1.2962
 3LB  N5   N  NC1    0  -0.842  -1.0518   3.9843  -0.6519
 3LB  N4   N  NH1    0  -0.675   0.6609   2.9869   0.5055
 3LB  N3   N  NH1    0  -0.629   3.8532   1.0489   0.8279
 3LB  O3   O  O      0  -0.463   2.9903  -0.4715  -0.6141
 3LB  C4   C  C      0   0.015   4.7104  -1.1892   0.8620
 3LB  N    N  N      0  -0.074   5.8538  -1.4364   0.3641
 3LB  O2   O  O2     0  -0.398   6.1318  -0.6682  -0.7069
 3LB  O1   O  OC    -1  -0.613   8.7417  -0.0107  -2.9769
 3LB  O    O  O      0  -0.585   6.6567   0.7477  -2.7566
 3LB  C    C  CH3    0  -0.669   8.4988  -0.6168  -0.1599
 3LB  C5   C  CR5    0   0.360   4.2427  -1.9618   2.0114
 3LB  N1   N  N      0  -0.466   3.1713  -1.4810   2.7196
 3LB  S    S  S2     0   0.193   3.9224  -3.6523   3.8588
 3LB  C6   C  CR15   0  -0.562   4.7802  -3.1246   2.4595
 3LB  H1   H  HCH3   0   0.231   8.5420  -2.5369  -2.1357
 3LB  H2   H  HCH3   0   0.230   7.4292  -3.0677  -0.8754
 3LB  H3   H  HCH3   0   0.228   6.8100  -2.5911  -2.4627
 3LB  H4   H  HCH1   0   0.315   2.9982   2.3080  -0.6065
 3LB  H5   H  H      0   0.230   2.9513   4.3203   0.8278
 3LB  H6   H  HCH1   0   0.300   1.1927   1.0124   0.3200
 3LB  H7   H  HCH2   0   0.292   2.0525   0.7768   2.6335
 3LB  H8   H  HCH2   0   0.254   1.5964   2.4405   2.9843
 3LB  H9   H  H      0   0.250  -0.7854   1.8667   2.9204
 3LB  H11  H  H      0   0.241  -1.4583  -0.4627   2.7681
 3LB  H12  H  H      0   0.239   0.2593  -0.9456   2.2978
 3LB  H14  H  HCR6   0   0.302  -2.2479  -0.3774  -4.0418
 3LB  H15  H  HCR6   0   0.320  -3.1481  -3.8158  -3.0007
 3LB  H16  H  HCR6   0   0.299  -5.6598  -3.3815  -2.1410
 3LB  H17  H  HCH2   0   0.273  -6.0910  -0.5017  -0.0992
 3LB  H18  H  HCH2   0   0.267  -5.8840   0.7985   1.0817
 3LB  H19  H  HCH3   0   0.295  -7.5091  -3.2863   3.3417
 3LB  H20  H  HCH3   0   0.295  -7.3574  -1.9032   4.4641
 3LB  H21  H  HCH3   0   0.312  -8.9548  -2.3574   3.8162
 3LB  H22  H  HCH2   0   0.304  -5.6178  -2.1984   1.7118
 3LB  H23  H  HCH2   0   0.305  -5.4509  -0.8811   2.8864
 3LB  H24  H  HCH2   0   0.279  -3.5351   0.0585   1.4676
 3LB  H25  H  HCH2   0   0.290  -3.7337  -1.2413   0.3093
 3LB  H26  H  HOH1   0   0.474  -4.6130  -5.1410  -3.9734
 3LB  H27  H  HNC1   0   0.454  -1.1745   4.6338   0.1167
 3LB  H28  H  HNH1   0   0.416   0.5430   3.7446   1.1618
 3LB  H29  H  HNH1   0   0.411   4.5171   1.1980   1.5741
 3LB  H31  H  HCH3   0   0.228   8.4039   0.4057   0.2117
 3LB  H32  H  HCH3   0   0.228   8.4162  -1.2977   0.6886
 3LB  H33  H  HCH3   0   0.231   9.4949  -0.7282  -0.5835
 3LB  H34  H  HNH2   0   0.402   1.2452  -1.3036   4.3896
 3LB  H35  H  HNH2   0   0.408   1.5671  -2.7610   5.1880
 3LB  H36  H  HCR5   0   0.302   5.5999  -3.6931   2.0518
 3LB  C8   C  C      0   0.517   3.7650  -0.1673   0.2748
 3LB  C15  C  C      0   0.782  -0.1439   2.9212  -0.5682
 3LB  O4   O  O      0  -0.360   4.4559   3.4580   1.8462
 3LB  C23  C  CH2    0  -0.311  -4.0747  -0.2423   0.5689
 3LB  N2   N  NH2    0  -0.824   1.9317  -1.9989   4.6411
 3LB  O9   O  O      0  -0.380  -2.9030  -2.4774  -5.5376
 3LB  C24  C  CH2    0  -0.443  -5.5755  -0.2140   0.8170

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
 3LB  O10  C21  single    1.387  0.020  1.387
 3LB  C22  C21  single    1.499  0.020  1.499
 3LB  C22  N9   double    1.272  0.020  1.272
 3LB  C21  C20  single    1.514  0.020  1.514
 3LB  C14  C13  double    1.329  0.020  1.329
 3LB  C26  S2   single    1.777  0.020  1.777
 3LB  C13  C12  single    1.502  0.020  1.502
 3LB  N9   C18  single    1.394  0.020  1.394
 3LB  O12  S2   double    1.463  0.020  1.463
 3LB  C20  O9   double    1.208  0.020  1.208
 3LB  C20  C19  single    1.463  0.020  1.463
 3LB  S2   O11  double    1.464  0.020  1.464
 3LB  S2   C25  single    1.791  0.020  1.791
 3LB  C12  C11  single    1.529  0.020  1.529
 3LB  C18  C19  double    1.346  0.020  1.346
 3LB  C18  C17  single    1.466  0.020  1.466
 3LB  C11  C9   single    1.554  0.020  1.554
 3LB  C11  N4   single    1.448  0.020  1.448
 3LB  O5   C15  double    1.212  0.020  1.212
 3LB  C17  N8   double    1.288  0.020  1.288
 3LB  C17  N7   single    1.373  0.020  1.373
 3LB  N8   N6   single    1.355  0.020  1.355
 3LB  O7   S1   double    1.438  0.020  1.438
 3LB  C9   C10  single    1.505  0.020  1.505
 3LB  C9   N3   single    1.436  0.020  1.436
 3LB  O3   C8   double    1.218  0.020  1.218
 3LB  C24  C25  single    1.521  0.020  1.521
 3LB  C24  C23  single    1.521  0.020  1.521
 3LB  C10  O4   double    1.204  0.020  1.204
 3LB  C15  N4   single    1.343  0.020  1.343
 3LB  C15  N5   single    1.401  0.020  1.401
 3LB  N7   C23  single    1.452  0.020  1.452
 3LB  N7   C16  single    1.372  0.020  1.372
 3LB  N6   S1   single    1.691  0.020  1.691
 3LB  N6   C16  single    1.385  0.020  1.385
 3LB  C8   N3   single    1.339  0.020  1.339
 3LB  C8   C4   single    1.511  0.020  1.511
 3LB  S1   N5   single    1.645  0.020  1.645
 3LB  S1   O6   double    1.433  0.020  1.433
 3LB  C16  O8   double    1.208  0.020  1.208
 3LB  C    C1   single    1.524  0.020  1.524
 3LB  O2   N    single    1.347  0.020  1.347
 3LB  O2   C1   single    1.440  0.020  1.440
 3LB  C4   N    double    1.271  0.020  1.271
 3LB  C4   C5   single    1.462  0.020  1.462
 3LB  C6   C5   aromatic  1.357  0.020  1.357
 3LB  C6   S    aromatic  1.724  0.020  1.724
 3LB  O    C3   deloc     1.240  0.020  1.240
 3LB  C5   N1   aromatic  1.371  0.020  1.371
 3LB  C1   C3   single    1.553  0.020  1.553
 3LB  C1   C2   single    1.525  0.020  1.525
 3LB  C3   O1   deloc     1.246  0.020  1.246
 3LB  S    C7   aromatic  1.745  0.020  1.745
 3LB  N1   C7   aromatic  1.297  0.020  1.297
 3LB  C7   N2   single    1.351  0.020  1.351
 3LB  C2   H1   single    0.970  0.020  1.090
 3LB  C2   H2   single    0.970  0.020  1.090
 3LB  C2   H3   single    0.970  0.020  1.090
 3LB  C9   H4   single    0.970  0.020  1.090
 3LB  C10  H5   single    0.930  0.020  1.080
 3LB  C11  H6   single    0.970  0.020  1.090
 3LB  C12  H7   single    0.970  0.020  1.090
 3LB  C12  H8   single    0.970  0.020  1.090
 3LB  C13  H9   single    0.930  0.020  1.080
 3LB  C14  H11  single    0.930  0.020  1.080
 3LB  C14  H12  single    0.930  0.020  1.080
 3LB  C19  H14  single    0.930  0.020  1.080
 3LB  C21  H15  single    0.970  0.020  1.090
 3LB  C22  H16  single    0.930  0.020  1.080
 3LB  C24  H17  single    0.970  0.020  1.090
 3LB  C24  H18  single    0.970  0.020  1.090
 3LB  C26  H19  single    0.970  0.020  1.090
 3LB  C26  H20  single    0.970  0.020  1.090
 3LB  C26  H21  single    0.970  0.020  1.090
 3LB  C25  H22  single    0.970  0.020  1.090
 3LB  C25  H23  single    0.970  0.020  1.090
 3LB  C23  H24  single    0.970  0.020  1.090
 3LB  C23  H25  single    0.970  0.020  1.090
 3LB  O10  H26  single    0.850  0.020  0.980
 3LB  N5   H27  single    0.860  0.020  1.020
 3LB  N4   H28  single    0.860  0.020  1.020
 3LB  N3   H29  single    0.860  0.020  1.020
 3LB  C    H31  single    0.970  0.020  1.090
 3LB  C    H32  single    0.970  0.020  1.090
 3LB  C    H33  single    0.970  0.020  1.090
 3LB  N2   H34  single    0.890  0.020  1.040
 3LB  N2   H35  single    0.890  0.020  1.040
 3LB  C6   H36  single    0.930  0.020  1.080

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
 3LB  C    C1   O2   110.10  3.000
 3LB  O2   C1   C3   105.72  3.000
 3LB  C    C1   C3   110.19  3.000
 3LB  C3   C1   C2   109.55  3.000
 3LB  O2   C1   C2   110.08  3.000
 3LB  C    C1   C2   111.06  3.000
 3LB  H3   C2   H2   108.28  3.000
 3LB  H3   C2   H1   107.94  3.000
 3LB  H2   C2   H1   107.99  3.000
 3LB  H3   C2   C1   111.42  3.000
 3LB  H2   C2   C1   111.38  3.000
 3LB  H1   C2   C1   109.70  3.000
 3LB  O    C3   O1   127.46  3.000
 3LB  O1   C3   C1   114.41  3.000
 3LB  O    C3   C1   118.13  3.000
 3LB  S1   N6   N8   121.37  3.000
 3LB  S1   N6   C16  124.75  3.000
 3LB  N8   N6   C16  112.97  3.000
 3LB  S    C7   N2   121.17  3.000
 3LB  N2   C7   N1   124.62  3.000
 3LB  S    C7   N1   114.12  3.000
 3LB  H4   C9   N3   110.54  3.000
 3LB  H4   C9   C11  106.86  3.000
 3LB  N3   C9   C11  112.18  3.000
 3LB  H4   C9   C10  106.43  3.000
 3LB  N3   C9   C10  109.64  3.000
 3LB  C11  C9   C10  111.00  3.000
 3LB  H5   C10  C9   114.64  3.000
 3LB  H5   C10  O4   121.46  3.000
 3LB  C9   C10  O4   123.89  3.000
 3LB  H6   C11  N4   107.25  3.000
 3LB  H6   C11  C12  107.96  3.000
 3LB  N4   C11  C12  110.42  3.000
 3LB  H6   C11  C9   106.23  3.000
 3LB  N4   C11  C9   111.35  3.000
 3LB  C12  C11  C9   113.31  3.000
 3LB  H8   C12  H7   107.32  3.000
 3LB  H8   C12  C13  110.42  3.000
 3LB  H7   C12  C13  109.61  3.000
 3LB  H8   C12  C11  110.60  3.000
 3LB  H7   C12  C11  108.05  3.000
 3LB  C13  C12  C11  110.75  3.000
 3LB  H9   C13  C14  119.25  3.000
 3LB  H9   C13  C12  117.44  3.000
 3LB  C14  C13  C12  123.27  3.000
 3LB  H12  C14  H11  116.75  3.000
 3LB  H12  C14  C13  121.45  3.000
 3LB  H11  C14  C13  121.79  3.000
 3LB  O8   C16  N7   129.32  3.000
 3LB  O8   C16  N6   128.30  3.000
 3LB  N7   C16  N6   102.37  3.000
 3LB  H14  C19  C18  121.36  3.000
 3LB  H14  C19  C20  119.00  3.000
 3LB  C18  C19  C20  119.38  3.000
 3LB  O9   C20  C21  122.89  3.000
 3LB  O9   C20  C19  123.38  3.000
 3LB  C21  C20  C19  113.66  3.000
 3LB  H15  C21  O10  112.47  3.000
 3LB  H15  C21  C22  103.10  3.000
 3LB  O10  C21  C22  114.18  3.000
 3LB  H15  C21  C20  102.31  3.000
 3LB  C22  C21  C20  112.24  3.000
 3LB  O10  C21  C20  111.61  3.000
 3LB  H16  C22  N9   117.91  3.000
 3LB  H16  C22  C21  117.34  3.000
 3LB  N9   C22  C21  124.65  3.000
 3LB  C25  S2   C26  103.90  3.000
 3LB  C25  S2   O11  108.38  3.000
 3LB  C26  S2   O11  108.68  3.000
 3LB  C25  S2   O12  108.49  3.000
 3LB  O11  S2   O12  117.78  3.000
 3LB  C26  S2   O12  108.72  3.000
 3LB  H21  C26  H20  109.97  3.000
 3LB  H21  C26  H19  109.98  3.000
 3LB  H20  C26  H19  110.57  3.000
 3LB  H21  C26  S2   107.15  3.000
 3LB  H20  C26  S2   109.54  3.000
 3LB  H19  C26  S2   109.55  3.000
 3LB  H23  C25  H22  108.57  3.000
 3LB  H23  C25  S2   107.12  3.000
 3LB  H22  C25  S2   106.95  3.000
 3LB  H23  C25  C24  111.87  3.000
 3LB  H22  C25  C24  111.83  3.000
 3LB  S2   C25  C24  110.27  3.000
 3LB  C17  N7   C23  130.52  3.000
 3LB  C23  N7   C16  121.49  3.000
 3LB  C17  N7   C16  107.88  3.000
 3LB  N8   C17  C18  122.05  3.000
 3LB  N8   C17  N7   112.21  3.000
 3LB  C18  C17  N7   125.74  3.000
 3LB  N9   C18  C17  114.85  3.000
 3LB  C17  C18  C19  120.01  3.000
 3LB  N9   C18  C19  125.00  3.000
 3LB  C18  N9   C22  117.77  3.000
 3LB  H26  O10  C21  109.25  3.000
 3LB  C17  N8   N6   104.55  3.000
 3LB  N5   S1   O7   105.42  3.000
 3LB  N5   S1   O6   111.90  3.000
 3LB  O7   S1   O6   122.00  3.000
 3LB  O6   S1   N6   105.45  3.000
 3LB  N5   S1   N6   102.38  3.000
 3LB  O7   S1   N6   107.96  3.000
 3LB  H27  N5   S1   114.65  3.000
 3LB  H27  N5   C15  121.30  3.000
 3LB  S1   N5   C15  121.24  3.000
 3LB  H28  N4   C15  119.11  3.000
 3LB  H28  N4   C11  118.01  3.000
 3LB  C15  N4   C11  121.85  3.000
 3LB  H29  N3   C9   117.45  3.000
 3LB  H29  N3   C8   118.86  3.000
 3LB  C9   N3   C8   123.57  3.000
 3LB  C5   C4   N    119.53  3.000
 3LB  C5   C4   C8   117.57  3.000
 3LB  N    C4   C8   122.82  3.000
 3LB  O2   N    C4   112.72  3.000
 3LB  N    O2   C1   111.99  3.000
 3LB  H33  C    H32  107.95  3.000
 3LB  H33  C    H31  107.93  3.000
 3LB  H32  C    H31  108.24  3.000
 3LB  H33  C    C1   109.67  3.000
 3LB  H32  C    C1   111.49  3.000
 3LB  H31  C    C1   111.42  3.000
 3LB  C6   C5   N1   116.06  3.000
 3LB  N1   C5   C4   118.08  3.000
 3LB  C6   C5   C4   125.86  3.000
 3LB  C5   N1   C7   111.15  3.000
 3LB  C6   S    C7    89.19  3.000
 3LB  H36  C6   S    121.60  3.000
 3LB  H36  C6   C5   128.93  3.000
 3LB  S    C6   C5   109.46  3.000
 3LB  C4   C8   O3   120.85  3.000
 3LB  C4   C8   N3   114.37  3.000
 3LB  O3   C8   N3   124.78  3.000
 3LB  N4   C15  N5   113.51  3.000
 3LB  N5   C15  O5   120.64  3.000
 3LB  N4   C15  O5   125.85  3.000
 3LB  H25  C23  H24  107.16  3.000
 3LB  H25  C23  N7   108.78  3.000
 3LB  H24  C23  N7   106.80  3.000
 3LB  H25  C23  C24  111.44  3.000
 3LB  H24  C23  C24  110.40  3.000
 3LB  N7   C23  C24  112.03  3.000
 3LB  H35  N2   H34  114.26  3.000
 3LB  H35  N2   C7   118.91  3.000
 3LB  H34  N2   C7   116.24  3.000
 3LB  H18  C24  H17  108.38  3.000
 3LB  H18  C24  C23  109.62  3.000
 3LB  H17  C24  C23  108.94  3.000
 3LB  H18  C24  C25  110.04  3.000
 3LB  H17  C24  C25  110.47  3.000
 3LB  C23  C24  C25  109.37  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
 3LB  CONST_01  C5   C6   S    C7      0.00   0.0  0
 3LB  CONST_02  C6   C5   N1   C7      0.00   0.0  0
 3LB  CONST_03  S    C7   N1   C5      0.00   0.0  0
 3LB  CONST_04  S    C6   C5   N1      0.00   0.0  0
 3LB  CONST_05  C6   S    C7   N1      0.00   0.0  0
 3LB  CONST_06  C18  C17  N8   N6    180.00   0.0  0
 3LB  CONST_07  N7   C17  N8   N6      0.00   0.0  0
 3LB  CONST_08  C17  N7   C16  N6      0.00   0.0  0
 3LB  CONST_09  C18  C17  N7   C16   180.00   0.0  0
 3LB  CONST_10  N8   C17  N7   C16     0.00   0.0  0
 3LB  CONST_11  C17  N8   N6   C16     0.00   0.0  0
 3LB  CONST_12  N8   N6   C16  N7      0.00   0.0  0
 3LB  CONST_13  C4   C5   N1   C7    180.00   0.0  0
 3LB  CONST_14  S    C6   C5   C4    180.00   0.0  0
 3LB  CONST_15  N2   C7   N1   C5    180.00   0.0  0
 3LB  CONST_16  C6   S    C7   N2    180.00   0.0  0
 3LB  CONST_17  C23  N7   C16  N6    180.00   0.0  0
 3LB  CONST_18  C18  C17  N7   C23     0.00   0.0  0
 3LB  CONST_19  N8   C17  N7   C23   180.00   0.0  0
 3LB  CONST_20  S1   N6   C16  N7    180.00   0.0  0
 3LB  CONST_21  C17  N7   C16  O8    180.00   0.0  0
 3LB  CONST_22  N8   N6   C16  O8    180.00   0.0  0
 3LB  CONST_23  S1   N6   N8   C17   180.00   0.0  0
 3LB  CONST_24  H36  C6   S    C7    180.00   0.0  0
 3LB  CONST_25  O8   C16  N7   C23     0.00   0.0  0
 3LB  CONST_26  S1   N6   C16  O8      0.00   0.0  0
 3LB  CONST_29  C11  N4   C15  O5      0.00   0.0  0
 3LB  CONST_30  S1   N5   C15  O5      0.00   0.0  0
 3LB  CONST_31  O3   C8   N3   C9      0.00   0.0  0
 3LB  CONST_32  C4   C8   N3   C9    180.00   0.0  0
 3LB  CONST_33  N5   C15  N4   C11   180.00   0.0  0
 3LB  CONST_34  N4   C15  N5   S1    180.00   0.0  0
 3LB  CONST_35  H28  N4   C15  O5    180.00   0.0  0
 3LB  CONST_36  H27  N5   C15  O5    180.00   0.0  0
 3LB  CONST_37  H29  N3   C8   O3    180.00   0.0  0
 3LB  CONST_38  H11  C14  C13  C12   180.00   0.0  0
 3LB  CONST_39  H12  C14  C13  C12     0.00   0.0  0
 3LB  Var_01    N8   C17  C18  C19    26.39  30.0  2
 3LB  Var_02    N9   C18  C19  C20     0.62  30.0  1
 3LB  Var_03    C18  C19  C20  C21   -20.60  30.0  1
 3LB  Var_04    H16  C22  N9   C18  -178.10  30.0  1
 3LB  Var_05    C6   C5   C4   C8    162.32  30.0  2
 3LB  Var_06    C24  C23  N7   C16    88.44  30.0  3
 3LB  Var_07    O7   S1   N6   C16   -60.89  30.0  3
 3LB  Var_08    C5   C4   N    O2    178.48   0.0  2
 3LB  Var_09    C15  N5   S1   N6     51.16  30.0  3
 3LB  Var_10    N7   C23  C24  C25  -179.00  30.0  3
 3LB  Var_11    O    C3   C1   C2    115.47  30.0  3
 3LB  Var_12    C14  C13  C12  C11    87.96  30.0  1
 3LB  Var_13    C26  S2   C25  C24  -177.39  30.0  1
 3LB  Var_14    C23  C24  C25  S2   -178.13  30.0  1
 3LB  Var_15    C    C1   O2   N     -60.55  30.0  3
 3LB  Var_16    H31  C    C1   C2   -177.93  30.0  3
 3LB  Var_17    H1   C2   C1   C3     61.34  30.0  3
 3LB  Var_18    H19  C26  S2   O12    54.76  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
 3LB  chir_01  C9   C11  C10  N3   negativ
 3LB  chir_02  C11  N4   C12  C9   positiv
 3LB  chir_03  C21  O10  C22  C20  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
 3LB  plan-1   N6   0.020
 3LB  plan-1   C16  0.020
 3LB  plan-1   N7   0.020
 3LB  plan-1   O8   0.020
 3LB  plan-1   C17  0.020
 3LB  plan-1   C18  0.020
 3LB  plan-1   N8   0.020
 3LB  plan-1   S1   0.020
 3LB  plan-1   C23  0.020
 3LB  plan-2   C1   0.020
 3LB  plan-2   C3   0.020
 3LB  plan-2   O1   0.020
 3LB  plan-2   O    0.020
 3LB  plan-3   C12  0.020
 3LB  plan-3   C13  0.020
 3LB  plan-3   C14  0.020
 3LB  plan-3   H9   0.020
 3LB  plan-3   H11  0.020
 3LB  plan-3   H12  0.020
 3LB  plan-4   C7   0.020
 3LB  plan-4   C4   0.020
 3LB  plan-4   C5   0.020
 3LB  plan-4   N1   0.020
 3LB  plan-4   S    0.020
 3LB  plan-4   C6   0.020
 3LB  plan-4   H36  0.020
 3LB  plan-4   N2   0.020
 3LB  plan-5   C9   0.020
 3LB  plan-5   C10  0.020
 3LB  plan-5   H5   0.020
 3LB  plan-5   O4   0.020
 3LB  plan-6   C4   0.020
 3LB  plan-6   N    0.020
 3LB  plan-6   O2   0.020
 3LB  plan-6   C5   0.020
 3LB  plan-6   C8   0.020
 3LB  plan-7   C9   0.020
 3LB  plan-7   N3   0.020
 3LB  plan-7   O3   0.020
 3LB  plan-7   C4   0.020
 3LB  plan-7   H29  0.020
 3LB  plan-7   C8   0.020
 3LB  plan-8   O5   0.020
 3LB  plan-8   C11  0.020
 3LB  plan-8   S1   0.020
 3LB  plan-8   N5   0.020
 3LB  plan-8   N4   0.020
 3LB  plan-8   H27  0.020
 3LB  plan-8   H28  0.020
 3LB  plan-8   C15  0.020
 3LB  plan-9   C7   0.020
 3LB  plan-9   H34  0.020
 3LB  plan-9   H35  0.020
 3LB  plan-9   N2   0.020
 3LB  plan-10  C19  0.020
 3LB  plan-10  C20  0.020
 3LB  plan-10  C21  0.020
 3LB  plan-10  O9   0.020

