# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 20:51:41 2020
#   Inital geometry file: a 224 line input string
#   Ligand name: (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-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-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](NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=NC=C(O)C(=O)C2)C=C)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
 3LC  3LC  '(3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-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-9-oxa-2,5,8-triazaundec-7-en-11-oic acid'  ligand  83  52  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3LC
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
 3LC  C1   C  CT     0   0.131   3.0395   1.2574  -2.6907
 3LC  C2   C  CH3    0  -0.677   4.1214   2.2043  -3.2032
 3LC  C3   C  C      0   0.487   2.7999   0.1557  -3.7446
 3LC  O5   O  O      0  -0.476  -2.6369  -0.7944   2.2077
 3LC  N6   N  NR5    0  -0.552  -4.6953  -1.4101   0.3257
 3LC  C7   C  CR5    0   0.266   4.0440   1.7298   4.0293
 3LC  C9   C  CH1    0  -0.225   1.0191  -1.7852   1.0714
 3LC  C10  C  C1     0   0.195   0.2480  -2.1582  -0.1827
 3LC  C11  C  CH1    0  -0.111   0.0531  -1.5747   2.2717
 3LC  C12  C  C1     0  -0.161   0.8078  -1.6548   3.5666
 3LC  C13  C  C2     0  -0.533   0.4423  -2.3580   4.6290
 3LC  C15  C  CR5    0   0.724  -4.6099  -0.0128   0.4332
 3LC  C16  C  CR5    0   0.509  -3.4008  -0.8392  -1.2461
 3LC  C19  C  CR6    0   0.388  -1.0800  -2.4621  -3.8317
 3LC  C20  C  CR6    0   0.240  -0.5126  -1.1955  -4.3417
 3LC  C21  C  CR16   0  -0.222  -1.0034  -0.0247  -3.8554
 3LC  C24  C  CH2    0  -0.617  -1.2788   3.1214  -0.1397
 3LC  O12  O  OS     0  -0.677  -0.7041   3.5517   2.4086
 3LC  S2   S  S      0   1.211  -0.0304   3.2938   1.1369
 3LC  O11  O  OS     0  -0.669   0.8524   2.1259   1.0671
 3LC  C25  C  CH3    0  -0.782   0.9162   4.7256   0.6838
 3LC  C23  C  CH2    0  -0.469  -1.9289   1.7535   0.0141
 3LC  N7   N  NR5    0  -0.573  -3.7942   0.3204  -0.6262
 3LC  O8   O  O      0  -0.435  -5.1566   0.7214   1.2106
 3LC  C17  C  CR6    0   0.213  -2.4940  -0.9691  -2.3811
 3LC  N9   N  N      0  -0.382  -1.9429   0.0785  -2.8561
 3LC  C18  C  C      0  -0.659  -2.2707  -2.3388  -2.9218
 3LC  N8   N  N      0  -0.288  -3.9246  -1.8842  -0.6985
 3LC  S1   S  S      0   1.552  -4.8906  -2.4936   1.6055
 3LC  O6   O  OS     0  -0.584  -5.4862  -1.7578   2.6816
 3LC  O7   O  OS     0  -0.609  -5.4962  -3.6807   1.0669
 3LC  N5   N  NC1    0  -0.837  -3.3313  -2.9363   1.9673
 3LC  N4   N  NH1    0  -0.696  -1.0872  -2.4577   2.2021
 3LC  N3   N  NH1    0  -0.627   1.7964  -0.5960   0.8954
 3LC  O3   O  O      0  -0.468   3.8652  -1.5432   0.8302
 3LC  C4   C  C      0   0.024   3.6731   0.8287   0.6194
 3LC  N    N  N      0  -0.094   3.8214   1.3781  -0.5161
 3LC  O2   O  O2     0  -0.403   3.4812   0.5412  -1.5299
 3LC  O1   O  O      0  -0.534   3.3509  -0.9314  -3.6095
 3LC  O    O  OC    -1  -0.649   2.0521   0.5063  -4.7112
 3LC  C    C  CH3    0  -0.680   1.7534   2.0068  -2.3664
 3LC  C5   C  CR5    0   0.374   4.0042   1.5609   1.8374
 3LC  N1   N  N      0  -0.460   3.7461   0.9511   3.0374
 3LC  S    S  S2     0   0.184   4.6773   3.2840   3.5524
 3LC  C6   C  CR15   0  -0.551   4.5147   2.8162   1.9022
 3LC  H1   H  HCH3   0   0.234   5.0612   1.6763  -3.3732
 3LC  H2   H  HCH3   0   0.235   3.8073   2.6460  -4.1486
 3LC  H3   H  HCH3   0   0.239   4.3040   3.0154  -2.4987
 3LC  H4   H  HCH1   0   0.305   1.6878  -2.6237   1.2871
 3LC  H5   H  H      0   0.213  -0.1391  -3.1899  -0.1960
 3LC  H6   H  HCH1   0   0.287  -0.3396  -0.5594   2.1737
 3LC  H7   H  H      0   0.271   1.7169  -1.0603   3.5913
 3LC  H9   H  H      0   0.242  -0.4609  -2.9549   4.6530
 3LC  H10  H  H      0   0.250   1.0454  -2.3558   5.5268
 3LC  H12  H  HCR6   0   0.267  -0.5999   0.9187  -4.1995
 3LC  H13  H  HCH2   0   0.280  -3.9809   2.3490  -0.3361
 3LC  H14  H  HCH2   0   0.290  -3.1173   1.8972  -1.8021
 3LC  H15  H  HCH2   0   0.312  -1.9803   3.9465  -0.0059
 3LC  H16  H  HCH2   0   0.304  -0.7937   3.2282  -1.1115
 3LC  H17  H  HCH3   0   0.302   0.2727   5.6022   0.6841
 3LC  H18  H  HCH3   0   0.310   1.7030   4.8345   1.4294
 3LC  H19  H  HCH3   0   0.291   1.3575   4.5781  -0.2990
 3LC  H20  H  HCH2   0   0.269  -2.1246   1.5368   1.0658
 3LC  H21  H  HCH2   0   0.268  -1.2419   0.9930  -0.3572
 3LC  H22  H  HOH1   0   0.480   1.1518  -0.5260  -5.1021
 3LC  H23  H  H      0   0.332  -3.1481  -2.6018  -3.5310
 3LC  H24  H  H      0   0.307  -2.2300  -3.0971  -2.1389
 3LC  H25  H  HNC1   0   0.453  -3.0928  -3.8884   1.7105
 3LC  H26  H  HNH1   0   0.424  -0.9341  -3.4536   2.2668
 3LC  H27  H  HNH1   0   0.437   1.3081   0.2913   0.8252
 3LC  H29  H  HCH3   0   0.223   1.9408   2.7676  -1.6067
 3LC  H30  H  HCH3   0   0.230   1.3649   2.5029  -3.2527
 3LC  H31  H  HCH3   0   0.250   0.9879   1.3278  -1.9861
 3LC  H32  H  HNH2   0   0.398   3.3626   0.5869   5.5306
 3LC  H33  H  HNH2   0   0.406   3.8912   2.1126   6.0236
 3LC  H34  H  HCR5   0   0.298   4.7826   3.4804   1.0971
 3LC  C8   C  C      0   0.508   3.1311  -0.5733   0.7835
 3LC  C14  C  C      0   0.792  -2.3417  -1.9717   2.1458
 3LC  C22  C  CH2    0  -0.305  -3.2441   1.6625  -0.7506
 3LC  O10  O  OH1    0  -0.652   0.4666  -1.3091  -5.2112
 3LC  N2   N  NH2    0  -0.818   3.9488   1.3825   5.3333
 3LC  O4   O  O      0  -0.327   0.0732  -1.4122  -1.1079
 3LC  O9   O  O      0  -0.406  -0.6392  -3.5407  -4.1649

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
 3LC  N2   C7   single    1.353  0.020  1.353
 3LC  C7   N1   aromatic  1.296  0.020  1.296
 3LC  C7   S    aromatic  1.745  0.020  1.745
 3LC  N1   C5   aromatic  1.371  0.020  1.371
 3LC  O1   C3   deloc     1.226  0.020  1.226
 3LC  C2   C1   single    1.526  0.020  1.526
 3LC  S    C6   aromatic  1.723  0.020  1.723
 3LC  C3   C1   single    1.543  0.020  1.543
 3LC  C3   O    deloc     1.271  0.020  1.271
 3LC  C5   C6   aromatic  1.357  0.020  1.357
 3LC  C5   C4   single    1.459  0.020  1.459
 3LC  N    C4   double    1.270  0.020  1.270
 3LC  N    O2   single    1.358  0.020  1.358
 3LC  C1   O2   single    1.434  0.020  1.434
 3LC  C1   C    single    1.523  0.020  1.523
 3LC  C4   C8   single    1.512  0.020  1.512
 3LC  O6   S1   double    1.433  0.020  1.433
 3LC  O8   C15  double    1.201  0.020  1.201
 3LC  O5   C14  double    1.215  0.020  1.215
 3LC  O4   C10  double    1.201  0.020  1.201
 3LC  C15  N7   single    1.378  0.020  1.378
 3LC  C15  N6   single    1.404  0.020  1.404
 3LC  N3   C8   single    1.340  0.020  1.340
 3LC  N3   C9   single    1.432  0.020  1.432
 3LC  C22  C23  single    1.524  0.020  1.524
 3LC  C22  N7   single    1.456  0.020  1.456
 3LC  C23  C24  single    1.522  0.020  1.522
 3LC  C8   O3   double    1.217  0.020  1.217
 3LC  S1   N6   single    1.688  0.020  1.688
 3LC  S1   N5   single    1.661  0.020  1.661
 3LC  S1   O7   double    1.437  0.020  1.437
 3LC  N7   C16  single    1.372  0.020  1.372
 3LC  N6   N8   single    1.367  0.020  1.367
 3LC  C14  N5   single    1.393  0.020  1.393
 3LC  C14  N4   single    1.347  0.020  1.347
 3LC  C10  C9   single    1.519  0.020  1.519
 3LC  C9   C11  single    1.555  0.020  1.555
 3LC  O11  S2   double    1.466  0.020  1.466
 3LC  O12  S2   double    1.462  0.020  1.462
 3LC  C11  N4   single    1.444  0.020  1.444
 3LC  C11  C12  single    1.501  0.020  1.501
 3LC  C16  N8   double    1.291  0.020  1.291
 3LC  C16  C17  single    1.459  0.020  1.459
 3LC  C18  C17  single    1.489  0.020  1.489
 3LC  C18  C19  single    1.504  0.020  1.504
 3LC  C24  S2   single    1.794  0.020  1.794
 3LC  O9   C19  double    1.212  0.020  1.212
 3LC  S2   C25  single    1.775  0.020  1.775
 3LC  C17  N9   double    1.276  0.020  1.276
 3LC  C19  C20  single    1.479  0.020  1.479
 3LC  C12  C13  double    1.326  0.020  1.326
 3LC  N9   C21  single    1.375  0.020  1.375
 3LC  C20  C21  double    1.359  0.020  1.359
 3LC  C20  O10  single    1.314  0.020  1.314
 3LC  C2   H1   single    0.970  0.020  1.090
 3LC  C2   H2   single    0.970  0.020  1.090
 3LC  C2   H3   single    0.970  0.020  1.090
 3LC  C9   H4   single    0.970  0.020  1.090
 3LC  C10  H5   single    0.930  0.020  1.080
 3LC  C11  H6   single    0.970  0.020  1.090
 3LC  C12  H7   single    0.930  0.020  1.080
 3LC  C13  H9   single    0.930  0.020  1.080
 3LC  C13  H10  single    0.930  0.020  1.080
 3LC  C21  H12  single    0.930  0.020  1.080
 3LC  C22  H13  single    0.970  0.020  1.090
 3LC  C22  H14  single    0.970  0.020  1.090
 3LC  C24  H15  single    0.970  0.020  1.090
 3LC  C24  H16  single    0.970  0.020  1.090
 3LC  C25  H17  single    0.970  0.020  1.090
 3LC  C25  H18  single    0.970  0.020  1.090
 3LC  C25  H19  single    0.970  0.020  1.090
 3LC  C23  H20  single    0.970  0.020  1.090
 3LC  C23  H21  single    0.970  0.020  1.090
 3LC  O10  H22  single    0.850  0.020  0.980
 3LC  C18  H23  single    0.970  0.020  1.090
 3LC  C18  H24  single    0.970  0.020  1.090
 3LC  N5   H25  single    0.890  0.020  1.040
 3LC  N4   H26  single    0.860  0.020  1.020
 3LC  N3   H27  single    0.860  0.020  1.020
 3LC  C    H29  single    0.970  0.020  1.090
 3LC  C    H30  single    0.970  0.020  1.090
 3LC  C    H31  single    0.970  0.020  1.090
 3LC  N2   H32  single    0.890  0.020  1.040
 3LC  N2   H33  single    0.890  0.020  1.040
 3LC  C6   H34  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
 3LC  C    C1   O2   109.48  3.000
 3LC  C    C1   C3   111.43  3.000
 3LC  O2   C1   C3   104.13  3.000
 3LC  C    C1   C2   111.39  3.000
 3LC  O2   C1   C2   111.31  3.000
 3LC  C3   C1   C2   108.88  3.000
 3LC  H3   C2   H2   107.91  3.000
 3LC  H3   C2   H1   108.46  3.000
 3LC  H2   C2   H1   108.01  3.000
 3LC  H3   C2   C1   111.31  3.000
 3LC  H2   C2   C1   109.78  3.000
 3LC  H1   C2   C1   111.26  3.000
 3LC  O    C3   O1   126.34  3.000
 3LC  O    C3   C1   114.43  3.000
 3LC  O1   C3   C1   119.20  3.000
 3LC  S1   N6   N8   114.25  3.000
 3LC  N8   N6   C15  111.62  3.000
 3LC  S1   N6   C15  126.00  3.000
 3LC  S    C7   N2   121.18  3.000
 3LC  S    C7   N1   114.18  3.000
 3LC  N2   C7   N1   124.57  3.000
 3LC  H4   C9   N3   109.21  3.000
 3LC  H4   C9   C11  109.34  3.000
 3LC  N3   C9   C11  108.64  3.000
 3LC  H4   C9   C10  106.56  3.000
 3LC  C11  C9   C10  110.81  3.000
 3LC  N3   C9   C10  112.23  3.000
 3LC  H5   C10  C9   114.73  3.000
 3LC  H5   C10  O4   121.40  3.000
 3LC  C9   C10  O4   123.87  3.000
 3LC  H6   C11  N4   106.26  3.000
 3LC  H6   C11  C12  107.92  3.000
 3LC  N4   C11  C12  113.96  3.000
 3LC  H6   C11  C9   106.24  3.000
 3LC  C12  C11  C9   110.26  3.000
 3LC  N4   C11  C9   111.75  3.000
 3LC  H7   C12  C13  120.19  3.000
 3LC  H7   C12  C11  114.28  3.000
 3LC  C13  C12  C11  125.53  3.000
 3LC  H10  C13  H9   116.60  3.000
 3LC  H10  C13  C12  120.70  3.000
 3LC  H9   C13  C12  122.70  3.000
 3LC  O8   C15  N7   128.27  3.000
 3LC  N7   C15  N6   102.58  3.000
 3LC  O8   C15  N6   129.07  3.000
 3LC  N8   C16  C17  120.68  3.000
 3LC  C17  C16  N7   127.22  3.000
 3LC  N8   C16  N7   112.09  3.000
 3LC  C18  C19  O9   121.83  3.000
 3LC  O9   C19  C20  121.87  3.000
 3LC  C18  C19  C20  116.26  3.000
 3LC  O10  C20  C21  125.45  3.000
 3LC  O10  C20  C19  116.10  3.000
 3LC  C21  C20  C19  118.41  3.000
 3LC  H12  C21  N9   114.85  3.000
 3LC  H12  C21  C20  120.16  3.000
 3LC  N9   C21  C20  124.83  3.000
 3LC  H16  C24  H15  108.72  3.000
 3LC  H16  C24  C23  111.58  3.000
 3LC  H15  C24  C23  113.11  3.000
 3LC  H16  C24  S2   108.36  3.000
 3LC  H15  C24  S2   106.70  3.000
 3LC  C23  C24  S2   108.16  3.000
 3LC  C25  S2   O11  108.02  3.000
 3LC  C25  S2   O12  108.99  3.000
 3LC  O11  S2   O12  117.36  3.000
 3LC  C25  S2   C24  105.48  3.000
 3LC  O12  S2   C24  108.38  3.000
 3LC  O11  S2   C24  107.98  3.000
 3LC  H19  C25  H18  109.82  3.000
 3LC  H19  C25  H17  110.47  3.000
 3LC  H18  C25  H17  110.28  3.000
 3LC  H19  C25  S2   109.74  3.000
 3LC  H18  C25  S2   106.92  3.000
 3LC  H17  C25  S2   109.54  3.000
 3LC  H21  C23  H20  107.62  3.000
 3LC  H21  C23  C24  108.86  3.000
 3LC  H20  C23  C24  110.63  3.000
 3LC  H21  C23  C22  109.35  3.000
 3LC  H20  C23  C22  108.48  3.000
 3LC  C24  C23  C22  111.81  3.000
 3LC  C22  N7   C16  129.20  3.000
 3LC  C16  N7   C15  108.22  3.000
 3LC  C22  N7   C15  120.82  3.000
 3LC  C18  C17  N9   123.73  3.000
 3LC  N9   C17  C16  119.03  3.000
 3LC  C18  C17  C16  117.24  3.000
 3LC  C17  N9   C21  120.27  3.000
 3LC  H24  C18  H23  105.14  3.000
 3LC  H24  C18  C17  112.60  3.000
 3LC  H23  C18  C17  107.54  3.000
 3LC  H24  C18  C19  110.36  3.000
 3LC  H23  C18  C19  106.07  3.000
 3LC  C17  C18  C19  114.45  3.000
 3LC  C16  N8   N6   105.42  3.000
 3LC  N5   S1   O7   104.89  3.000
 3LC  O7   S1   O6   122.02  3.000
 3LC  N5   S1   O6   111.31  3.000
 3LC  O7   S1   N6   107.14  3.000
 3LC  N5   S1   N6   103.16  3.000
 3LC  O6   S1   N6   106.72  3.000
 3LC  H25  N5   S1   114.57  3.000
 3LC  H25  N5   C14  121.01  3.000
 3LC  S1   N5   C14  120.67  3.000
 3LC  H26  N4   C14  120.00  3.000
 3LC  H26  N4   C11  118.71  3.000
 3LC  C14  N4   C11  121.14  3.000
 3LC  H27  N3   C9   118.25  3.000
 3LC  H27  N3   C8   117.30  3.000
 3LC  C9   N3   C8   124.43  3.000
 3LC  C5   C4   N    120.18  3.000
 3LC  N    C4   C8   122.68  3.000
 3LC  C5   C4   C8   117.13  3.000
 3LC  O2   N    C4   111.82  3.000
 3LC  N    O2   C1   111.95  3.000
 3LC  H31  C    H30  108.49  3.000
 3LC  H31  C    H29  108.15  3.000
 3LC  H30  C    H29  108.10  3.000
 3LC  H31  C    C1   111.11  3.000
 3LC  H30  C    C1   110.64  3.000
 3LC  H29  C    C1   110.25  3.000
 3LC  C6   C5   N1   116.15  3.000
 3LC  C6   C5   C4   126.12  3.000
 3LC  N1   C5   C4   117.70  3.000
 3LC  C5   N1   C7   111.08  3.000
 3LC  C6   S    C7    89.18  3.000
 3LC  H34  C6   S    121.65  3.000
 3LC  H34  C6   C5   128.92  3.000
 3LC  S    C6   C5   109.42  3.000
 3LC  C4   C8   O3   121.78  3.000
 3LC  O3   C8   N3   125.75  3.000
 3LC  C4   C8   N3   112.45  3.000
 3LC  N4   C14  N5   114.65  3.000
 3LC  N4   C14  O5   125.02  3.000
 3LC  N5   C14  O5   120.30  3.000
 3LC  H14  C22  H13  108.16  3.000
 3LC  H14  C22  N7   109.05  3.000
 3LC  H13  C22  N7   107.03  3.000
 3LC  H14  C22  C23  111.87  3.000
 3LC  H13  C22  C23  110.81  3.000
 3LC  N7   C22  C23  109.77  3.000
 3LC  H22  O10  C20  110.74  3.000
 3LC  H33  N2   H32  113.91  3.000
 3LC  H33  N2   C7   118.62  3.000
 3LC  H32  N2   C7   115.61  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
 3LC  CONST_01  C6   C5   N1   C7      0.00   0.0  0
 3LC  CONST_02  C5   C6   S    C7      0.00   0.0  0
 3LC  CONST_03  S    C7   N1   C5      0.00   0.0  0
 3LC  CONST_04  C6   S    C7   N1      0.00   0.0  0
 3LC  CONST_05  S    C6   C5   N1      0.00   0.0  0
 3LC  CONST_06  C16  N7   C15  N6      0.00   0.0  0
 3LC  CONST_07  N7   C16  N8   N6      0.00   0.0  0
 3LC  CONST_08  C17  C16  N8   N6    180.00   0.0  0
 3LC  CONST_09  N8   C16  N7   C15     0.00   0.0  0
 3LC  CONST_10  C17  C16  N7   C15   180.00   0.0  0
 3LC  CONST_11  C16  N8   N6   C15     0.00   0.0  0
 3LC  CONST_12  N8   N6   C15  N7      0.00   0.0  0
 3LC  CONST_13  C4   C5   N1   C7    180.00   0.0  0
 3LC  CONST_14  S    C6   C5   C4    180.00   0.0  0
 3LC  CONST_15  N2   C7   N1   C5    180.00   0.0  0
 3LC  CONST_16  C6   S    C7   N2    180.00   0.0  0
 3LC  CONST_17  C22  N7   C15  N6    180.00   0.0  0
 3LC  CONST_18  O8   C15  N7   C16   180.00   0.0  0
 3LC  CONST_20  N8   C16  N7   C22   180.00   0.0  0
 3LC  CONST_21  C17  C16  N7   C22     0.00   0.0  0
 3LC  CONST_23  N8   N6   C15  O8    180.00   0.0  0
 3LC  CONST_24  H34  C6   S    C7    180.00   0.0  0
 3LC  CONST_25  O8   C15  N7   C22     0.00   0.0  0
 3LC  CONST_29  S1   N5   C14  O5      0.00   0.0  0
 3LC  CONST_30  C11  N4   C14  O5      0.00   0.0  0
 3LC  CONST_31  C4   C8   N3   C9    180.00   0.0  0
 3LC  CONST_32  O3   C8   N3   C9      0.00   0.0  0
 3LC  CONST_33  N5   C14  N4   C11   180.00   0.0  0
 3LC  CONST_34  N4   C14  N5   S1    180.00   0.0  0
 3LC  CONST_35  H25  N5   C14  O5    180.00   0.0  0
 3LC  CONST_36  H26  N4   C14  O5    180.00   0.0  0
 3LC  CONST_37  H27  N3   C8   O3    180.00   0.0  0
 3LC  Var_01    C19  C18  C17  C16  -164.81  30.0  1
 3LC  Var_02    N9   C21  C20  C19     4.10  30.0  1
 3LC  Var_03    C17  C18  C19  C20   -15.15  30.0  1
 3LC  Var_04    C18  C17  N9   C21    -5.36  30.0  1
 3LC  Var_05    C18  C19  C20  C21     6.68  30.0  1
 3LC  Var_06    N1   C5   C4   C8     -2.81  30.0  2
 3LC  Var_07    C23  C22  N7   C15    87.60  30.0  2
 3LC  Var_08    O6   S1   N6   C15    23.18  30.0  3
 3LC  Var_09    C5   C4   N    O2    179.16   0.0  2
 3LC  Var_10    C14  N5   S1   N6     49.36  30.0  3
 3LC  Var_11    N7   C22  C23  C24   177.30  30.0  1
 3LC  Var_12    O1   C3   C1   C2     97.69  30.0  2
 3LC  Var_13    S2   C24  C23  C22   163.89  30.0  3
 3LC  Var_14    C23  C24  S2   O12   -75.59  30.0  2
 3LC  Var_15    C    C1   O2   N     -64.59  30.0  2
 3LC  Var_16    H9   C13  C12  C11     0.09   0.0  2
 3LC  Var_17    H29  C    C1   C2    -59.24  30.0  3
 3LC  Var_18    H1   C2   C1   C3    -60.41  30.0  3
 3LC  Var_19    H17  C25  S2   C24    62.21  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
 3LC  chir_01  C9   N3  C10  C11  positiv
 3LC  chir_02  C11  N4  C12  C9   negativ

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
 3LC  plan-1   C7   0.020
 3LC  plan-1   C4   0.020
 3LC  plan-1   C5   0.020
 3LC  plan-1   N1   0.020
 3LC  plan-1   S    0.020
 3LC  plan-1   C6   0.020
 3LC  plan-1   H34  0.020
 3LC  plan-1   N2   0.020
 3LC  plan-2   C1   0.020
 3LC  plan-2   C3   0.020
 3LC  plan-2   O1   0.020
 3LC  plan-2   O    0.020
 3LC  plan-3   N6   0.020
 3LC  plan-3   C15  0.020
 3LC  plan-3   C16  0.020
 3LC  plan-3   N7   0.020
 3LC  plan-3   O8   0.020
 3LC  plan-3   C17  0.020
 3LC  plan-3   N8   0.020
 3LC  plan-3   S1   0.020
 3LC  plan-3   C22  0.020
 3LC  plan-4   C4   0.020
 3LC  plan-4   N    0.020
 3LC  plan-4   O2   0.020
 3LC  plan-4   C5   0.020
 3LC  plan-4   C8   0.020
 3LC  plan-5   C9   0.020
 3LC  plan-5   C10  0.020
 3LC  plan-5   H5   0.020
 3LC  plan-5   O4   0.020
 3LC  plan-6   C11  0.020
 3LC  plan-6   C12  0.020
 3LC  plan-6   C13  0.020
 3LC  plan-6   H7   0.020
 3LC  plan-6   H9   0.020
 3LC  plan-6   H10  0.020
 3LC  plan-7   C9   0.020
 3LC  plan-7   N3   0.020
 3LC  plan-7   O3   0.020
 3LC  plan-7   C4   0.020
 3LC  plan-7   H27  0.020
 3LC  plan-7   C8   0.020
 3LC  plan-8   O5   0.020
 3LC  plan-8   C11  0.020
 3LC  plan-8   S1   0.020
 3LC  plan-8   N5   0.020
 3LC  plan-8   N4   0.020
 3LC  plan-8   H25  0.020
 3LC  plan-8   H26  0.020
 3LC  plan-8   C14  0.020
 3LC  plan-9   C7   0.020
 3LC  plan-9   H32  0.020
 3LC  plan-9   H33  0.020
 3LC  plan-9   N2   0.020
 3LC  plan-10  C19  0.020
 3LC  plan-10  C20  0.020
 3LC  plan-10  C18  0.020
 3LC  plan-10  O9   0.020

