# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 21:01:51 2020
#   Inital geometry file: a 218 line input string
#   Ligand name: (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-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]-3,10,10-trimethyl-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: C[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@H](NC(=O)C(=N\OC(C)(C)C(O)=O)/c3csc(N)n3)C=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
 3LE  3LE  '(3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-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]-3,10,10-trimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid'  ligand  82  51  .  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_3LE
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
 3LE  C1   C  CH1    0  -0.091  -1.1769   1.4665  -2.4568
 3LE  C2   C  CH1    0  -0.172  -1.4817   0.2910  -1.4867
 3LE  C3   C  C1     0   0.185  -0.2783   0.0281  -0.6061
 3LE  O4   O  O      0  -0.592  -3.8446  -4.0350   1.0450
 3LE  O5   O  O      0  -0.478   1.5446   2.0953  -1.9148
 3LE  N6   N  NR5    0  -0.571   4.1818   0.7770  -2.3220
 3LE  C7   C  CH3    0  -0.682  -5.2678  -2.2012   3.2770
 3LE  C8   C  CH3    0  -0.665  -2.9373  -1.2657   3.1423
 3LE  C9   C  C      0   0.438  -3.5109  -3.5368   2.1283
 3LE  C10  C  CR5    0   0.359  -5.6099   1.6055   0.0671
 3LE  C11  C  CR15   0  -0.555  -6.6558   1.9867   0.8444
 3LE  C12  C  CR5    0   0.268  -6.0472   3.4984  -0.9643
 3LE  C14  C  CR5    0   0.723   3.9434  -0.5704  -2.1069
 3LE  C15  C  CR5    0   0.513   4.5935   0.5183  -0.2857
 3LE  C16  C  CR6    0   0.219   4.9648   0.8500   1.0872
 3LE  C19  C  CR6    0   0.227   5.6519   1.4262   3.7262
 3LE  C20  C  CR16   0  -0.217   5.2457   0.2173   3.2833
 3LE  C22  C  CH2    0  -0.456   2.5919  -2.0076   0.4462
 3LE  C24  C  CH3    0  -0.812   0.2036  -4.9104   2.2532
 3LE  O12  O  OS     0  -0.670  -0.3129  -3.0247   0.4841
 3LE  S2   S  S      0   1.218   0.5339  -3.2741   1.6505
 3LE  O11  O  OS     0  -0.683   0.4799  -2.3374   2.7728
 3LE  C23  C  CH2    0  -0.610   2.2408  -3.3406   1.0849
 3LE  N7   N  NR5    0  -0.576   4.2528  -0.7198  -0.7785
 3LE  O8   O  O      0  -0.456   3.5440  -1.3914  -2.8983
 3LE  N9   N  N      0  -0.395   4.9126  -0.0640   1.9736
 3LE  O10  O  OH1    0  -0.592   5.9903   1.7267   4.9781
 3LE  C18  C  CR6    0   0.411   5.7574   2.5506   2.7806
 3LE  O9   O  O      0  -0.392   6.1361   3.6444   3.1344
 3LE  C17  C  C      0  -0.665   5.3585   2.2629   1.3592
 3LE  N8   N  N      0  -0.236   4.5569   1.4297  -1.1985
 3LE  S1   S  S      0   1.572   3.7735   1.6127  -3.7345
 3LE  O6   O  OS     0  -0.584   3.9782   2.9971  -3.4252
 3LE  O7   O  OS     0  -0.607   4.4405   0.9676  -4.8326
 3LE  N5   N  NC1    0  -0.849   2.1813   1.2566  -3.9289
 3LE  N4   N  NH1    0  -0.663  -0.0178   1.1693  -3.2813
 3LE  C    C  CH3    0  -0.686  -2.3603   1.7834  -3.3563
 3LE  O    O  O      0  -0.353  -0.2160   0.3470   0.5500
 3LE  N    N  NH1    0  -0.612  -2.6265   0.5618  -0.6647
 3LE  C4   C  C      0   0.525  -3.8451   0.0443  -0.8809
 3LE  O1   O  O      0  -0.466  -4.1653  -0.6194  -1.8487
 3LE  C5   C  C      0   0.001  -4.8254   0.3838   0.2167
 3LE  N1   N  N      0  -0.085  -4.9869  -0.3621   1.2347
 3LE  O2   O  O2     0  -0.396  -4.2636  -1.4993   1.1510
 3LE  C6   C  CT     0   0.118  -3.9990  -2.0935   2.4346
 3LE  O3   O  OC    -1  -0.610  -2.8836  -4.0874   3.0568
 3LE  N2   N  N      0  -0.457  -5.2743   2.4578  -0.9530
 3LE  N3   N  NH2    0  -0.818  -5.9201   4.5389  -1.8187
 3LE  S    S  S2     0   0.188  -7.2574   3.5045   0.2925
 3LE  H1   H  HCH1   0   0.274  -0.9465   2.3494  -1.8573
 3LE  H2   H  HCH1   0   0.288  -1.6636  -0.6059  -2.0853
 3LE  H3   H  H      0   0.196   0.5561  -0.4792  -1.1119
 3LE  H4   H  HCH3   0   0.228  -6.0580  -2.7314   2.7423
 3LE  H5   H  HCH3   0   0.231  -5.0413  -2.7611   4.1839
 3LE  H6   H  HCH3   0   0.233  -5.6494  -1.2245   3.5733
 3LE  H7   H  HCH3   0   0.218  -2.6671  -1.7268   4.0892
 3LE  H8   H  HCH3   0   0.251  -2.0330  -1.1886   2.5391
 3LE  H9   H  HCH3   0   0.207  -3.3074  -0.2589   3.3514
 3LE  H10  H  HCR5   0   0.302  -7.1030   1.4698   1.6775
 3LE  H11  H  HCR6   0   0.291   5.1629  -0.6223   3.9643
 3LE  H12  H  HCH2   0   0.294   4.7504  -2.0994   0.6961
 3LE  H13  H  HCH2   0   0.281   4.1684  -2.7744  -0.8219
 3LE  H14  H  HCH2   0   0.264   2.4574  -1.1992   1.1664
 3LE  H15  H  HCH2   0   0.253   1.9092  -1.8347  -0.3856
 3LE  H16  H  HCH3   0   0.283   0.3249  -5.6251   1.4425
 3LE  H17  H  HCH3   0   0.283   0.8842  -5.1414   3.0698
 3LE  H18  H  HCH3   0   0.326  -0.8311  -4.9016   2.6024
 3LE  H19  H  HCH2   0   0.297   2.3197  -4.1620   0.3704
 3LE  H20  H  HCH2   0   0.298   2.8639  -3.5672   1.9514
 3LE  H21  H  HOH1   0   0.484   5.9094   0.9545   5.5522
 3LE  H22  H  H      0   0.337   6.1767   2.5662   0.6985
 3LE  H23  H  H      0   0.338   4.5278   2.9302   1.1019
 3LE  H24  H  HNC1   0   0.457   1.9632   0.6770  -4.7318
 3LE  H25  H  HNH1   0   0.417  -0.1862   0.7264  -4.1725
 3LE  H26  H  HCH3   0   0.264  -3.2249   2.0855  -2.7677
 3LE  H27  H  HCH3   0   0.253  -2.1050   2.6068  -4.0233
 3LE  H28  H  HCH3   0   0.234  -2.6427   0.9212  -3.9625
 3LE  H29  H  HNH1   0   0.407  -2.4606   1.0543   0.2006
 3LE  H31  H  HNH2   0   0.401  -5.3683   4.3567  -2.6424
 3LE  H32  H  HNH2   0   0.406  -6.7248   5.1189  -1.9899
 3LE  C13  C  C      0   0.788   1.2230   1.5559  -2.9549
 3LE  C21  C  CH2    0  -0.300   4.0141  -1.9811  -0.0910

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
 3LE  O10  C19  single    1.331  0.020  1.331
 3LE  C20  C19  double    1.350  0.020  1.350
 3LE  C20  N9   single    1.380  0.020  1.380
 3LE  C19  C18  single    1.473  0.020  1.473
 3LE  N9   C16  double    1.274  0.020  1.274
 3LE  O11  S2   double    1.463  0.020  1.463
 3LE  C    C1   single    1.520  0.020  1.520
 3LE  C18  O9   double    1.210  0.020  1.210
 3LE  C18  C17  single    1.504  0.020  1.504
 3LE  C16  C17  single    1.492  0.020  1.492
 3LE  C16  C15  single    1.460  0.020  1.460
 3LE  S2   O12  double    1.463  0.020  1.463
 3LE  S2   C24  single    1.775  0.020  1.775
 3LE  S2   C23  single    1.799  0.020  1.799
 3LE  N4   C1   single    1.453  0.020  1.453
 3LE  N4   C13  single    1.340  0.020  1.340
 3LE  N8   C15  double    1.290  0.020  1.290
 3LE  N8   N6   single    1.352  0.020  1.352
 3LE  C15  N7   single    1.376  0.020  1.376
 3LE  C1   C2   single    1.554  0.020  1.554
 3LE  O6   S1   double    1.433  0.020  1.433
 3LE  O1   C4   double    1.216  0.020  1.216
 3LE  N5   C13  single    1.399  0.020  1.399
 3LE  N5   S1   single    1.643  0.020  1.643
 3LE  C22  C23  single    1.519  0.020  1.519
 3LE  C22  C21  single    1.520  0.020  1.520
 3LE  C2   C3   single    1.514  0.020  1.514
 3LE  C2   N    single    1.435  0.020  1.435
 3LE  C13  O5   double    1.215  0.020  1.215
 3LE  C3   O    double    1.201  0.020  1.201
 3LE  N6   S1   single    1.691  0.020  1.691
 3LE  N6   C14  single    1.385  0.020  1.385
 3LE  N7   C21  single    1.456  0.020  1.456
 3LE  N7   C14  single    1.372  0.020  1.372
 3LE  S1   O7   double    1.438  0.020  1.438
 3LE  C4   N    single    1.341  0.020  1.341
 3LE  C4   C5   single    1.510  0.020  1.510
 3LE  C14  O8   double    1.208  0.020  1.208
 3LE  C7   C6   single    1.527  0.020  1.527
 3LE  O2   C6   single    1.439  0.020  1.439
 3LE  O2   N1   single    1.350  0.020  1.350
 3LE  C5   N1   double    1.272  0.020  1.272
 3LE  C5   C10  single    1.460  0.020  1.460
 3LE  C11  C10  aromatic  1.358  0.020  1.358
 3LE  C11  S    aromatic  1.723  0.020  1.723
 3LE  O4   C9   deloc     1.238  0.020  1.238
 3LE  C6   C9   single    1.554  0.020  1.554
 3LE  C6   C8   single    1.521  0.020  1.521
 3LE  C10  N2   aromatic  1.371  0.020  1.371
 3LE  C9   O3   deloc     1.248  0.020  1.248
 3LE  S    C12  aromatic  1.745  0.020  1.745
 3LE  N2   C12  aromatic  1.296  0.020  1.296
 3LE  C12  N3   single    1.352  0.020  1.352
 3LE  C1   H1   single    0.970  0.020  1.090
 3LE  C2   H2   single    0.970  0.020  1.090
 3LE  C3   H3   single    0.930  0.020  1.080
 3LE  C7   H4   single    0.970  0.020  1.090
 3LE  C7   H5   single    0.970  0.020  1.090
 3LE  C7   H6   single    0.970  0.020  1.090
 3LE  C8   H7   single    0.970  0.020  1.090
 3LE  C8   H8   single    0.970  0.020  1.090
 3LE  C8   H9   single    0.970  0.020  1.090
 3LE  C11  H10  single    0.930  0.020  1.080
 3LE  C20  H11  single    0.930  0.020  1.080
 3LE  C21  H12  single    0.970  0.020  1.090
 3LE  C21  H13  single    0.970  0.020  1.090
 3LE  C22  H14  single    0.970  0.020  1.090
 3LE  C22  H15  single    0.970  0.020  1.090
 3LE  C24  H16  single    0.970  0.020  1.090
 3LE  C24  H17  single    0.970  0.020  1.090
 3LE  C24  H18  single    0.970  0.020  1.090
 3LE  C23  H19  single    0.970  0.020  1.090
 3LE  C23  H20  single    0.970  0.020  1.090
 3LE  O10  H21  single    0.850  0.020  0.980
 3LE  C17  H22  single    0.970  0.020  1.090
 3LE  C17  H23  single    0.970  0.020  1.090
 3LE  N5   H24  single    0.860  0.020  1.020
 3LE  N4   H25  single    0.860  0.020  1.020
 3LE  C    H26  single    0.970  0.020  1.090
 3LE  C    H27  single    0.970  0.020  1.090
 3LE  C    H28  single    0.970  0.020  1.090
 3LE  N    H29  single    0.860  0.020  1.020
 3LE  N3   H31  single    0.890  0.020  1.040
 3LE  N3   H32  single    0.890  0.020  1.040

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
 3LE  H1   C1   C    108.71  3.000
 3LE  H1   C1   N4   107.98  3.000
 3LE  C    C1   N4   109.14  3.000
 3LE  H1   C1   C2   108.08  3.000
 3LE  N4   C1   C2   110.85  3.000
 3LE  C    C1   C2   111.98  3.000
 3LE  H2   C2   N    109.61  3.000
 3LE  H2   C2   C3   107.94  3.000
 3LE  N    C2   C3   109.49  3.000
 3LE  H2   C2   C1   108.13  3.000
 3LE  N    C2   C1   111.80  3.000
 3LE  C3   C2   C1   109.78  3.000
 3LE  H3   C3   O    121.73  3.000
 3LE  H3   C3   C2   114.56  3.000
 3LE  O    C3   C2   123.71  3.000
 3LE  S1   N6   N8   121.49  3.000
 3LE  S1   N6   C14  124.66  3.000
 3LE  N8   N6   C14  112.84  3.000
 3LE  H6   C7   H5   107.88  3.000
 3LE  H6   C7   H4   108.37  3.000
 3LE  H5   C7   H4   107.97  3.000
 3LE  H6   C7   C6   112.20  3.000
 3LE  H5   C7   C6   108.83  3.000
 3LE  H4   C7   C6   111.44  3.000
 3LE  H9   C8   H8   108.77  3.000
 3LE  H9   C8   H7   107.95  3.000
 3LE  H8   C8   H7   107.81  3.000
 3LE  H9   C8   C6   110.74  3.000
 3LE  H8   C8   C6   111.11  3.000
 3LE  H7   C8   C6   110.36  3.000
 3LE  O3   C9   C6   114.89  3.000
 3LE  O3   C9   O4   127.49  3.000
 3LE  C6   C9   O4   117.48  3.000
 3LE  N2   C10  C5   117.71  3.000
 3LE  N2   C10  C11  116.10  3.000
 3LE  C5   C10  C11  126.19  3.000
 3LE  H10  C11  S    121.68  3.000
 3LE  H10  C11  C10  128.87  3.000
 3LE  S    C11  C10  109.44  3.000
 3LE  S    C12  N3   121.17  3.000
 3LE  N3   C12  N2   124.55  3.000
 3LE  S    C12  N2   114.21  3.000
 3LE  O8   C14  N7   129.39  3.000
 3LE  O8   C14  N6   128.04  3.000
 3LE  N7   C14  N6   102.56  3.000
 3LE  N8   C15  N7   112.04  3.000
 3LE  N7   C15  C16  127.18  3.000
 3LE  N8   C15  C16  120.78  3.000
 3LE  C17  C16  N9   124.29  3.000
 3LE  C17  C16  C15  116.98  3.000
 3LE  N9   C16  C15  118.72  3.000
 3LE  C18  C19  O10  114.41  3.000
 3LE  C18  C19  C20  119.64  3.000
 3LE  O10  C19  C20  125.95  3.000
 3LE  H11  C20  N9   114.82  3.000
 3LE  H11  C20  C19  120.69  3.000
 3LE  N9   C20  C19  124.49  3.000
 3LE  H15  C22  H14  108.01  3.000
 3LE  H15  C22  C23  108.38  3.000
 3LE  H14  C22  C23  110.12  3.000
 3LE  H15  C22  C21  108.27  3.000
 3LE  H14  C22  C21  109.61  3.000
 3LE  C23  C22  C21  112.33  3.000
 3LE  H18  C24  H17  110.76  3.000
 3LE  H18  C24  H16  110.44  3.000
 3LE  H17  C24  H16  110.50  3.000
 3LE  H18  C24  S2   106.11  3.000
 3LE  H17  C24  S2   109.53  3.000
 3LE  H16  C24  S2   109.39  3.000
 3LE  C23  S2   O11  107.45  3.000
 3LE  C23  S2   O12  107.74  3.000
 3LE  O11  S2   O12  118.77  3.000
 3LE  C23  S2   C24  104.43  3.000
 3LE  O12  S2   C24  108.68  3.000
 3LE  O11  S2   C24  108.84  3.000
 3LE  H20  C23  H19  108.79  3.000
 3LE  H20  C23  S2   107.44  3.000
 3LE  H19  C23  S2   107.59  3.000
 3LE  H20  C23  C22  112.59  3.000
 3LE  H19  C23  C22  111.61  3.000
 3LE  S2   C23  C22  108.60  3.000
 3LE  C21  N7   C15  130.62  3.000
 3LE  C21  N7   C14  120.97  3.000
 3LE  C15  N7   C14  107.74  3.000
 3LE  C20  N9   C16  120.26  3.000
 3LE  H21  O10  C19  110.94  3.000
 3LE  C17  C18  O9   122.14  3.000
 3LE  C17  C18  C19  116.21  3.000
 3LE  O9   C18  C19  121.64  3.000
 3LE  H23  C17  H22  104.85  3.000
 3LE  H23  C17  C18  107.84  3.000
 3LE  H22  C17  C18  108.61  3.000
 3LE  H23  C17  C16  109.50  3.000
 3LE  H22  C17  C16  110.47  3.000
 3LE  C18  C17  C16  115.05  3.000
 3LE  C15  N8   N6   104.75  3.000
 3LE  N5   S1   O7   105.19  3.000
 3LE  O7   S1   O6   122.14  3.000
 3LE  N5   S1   O6   111.92  3.000
 3LE  O7   S1   N6   107.71  3.000
 3LE  N5   S1   N6   103.04  3.000
 3LE  O6   S1   N6   105.22  3.000
 3LE  H24  N5   S1   115.22  3.000
 3LE  H24  N5   C13  121.76  3.000
 3LE  S1   N5   C13  122.35  3.000
 3LE  H25  N4   C13  119.74  3.000
 3LE  H25  N4   C1   117.24  3.000
 3LE  C13  N4   C1   122.78  3.000
 3LE  H28  C    H27  108.51  3.000
 3LE  H28  C    H26  108.31  3.000
 3LE  H27  C    H26  107.89  3.000
 3LE  H28  C    C1   111.45  3.000
 3LE  H27  C    C1   109.71  3.000
 3LE  H26  C    C1   110.87  3.000
 3LE  H29  N    C4   118.41  3.000
 3LE  H29  N    C2   116.87  3.000
 3LE  C4   N    C2   124.02  3.000
 3LE  C5   C4   O1   122.00  3.000
 3LE  C5   C4   N    112.69  3.000
 3LE  O1   C4   N    125.30  3.000
 3LE  N1   C5   C4   122.15  3.000
 3LE  N1   C5   C10  120.29  3.000
 3LE  C4   C5   C10  117.55  3.000
 3LE  O2   N1   C5   112.09  3.000
 3LE  C6   O2   N1   113.02  3.000
 3LE  O2   C6   C9   105.40  3.000
 3LE  C9   C6   C8   112.21  3.000
 3LE  O2   C6   C8   108.58  3.000
 3LE  C8   C6   C7   111.20  3.000
 3LE  C9   C6   C7   107.71  3.000
 3LE  O2   C6   C7   111.62  3.000
 3LE  C12  N2   C10  111.07  3.000
 3LE  H32  N3   H31  113.75  3.000
 3LE  H32  N3   C12  118.40  3.000
 3LE  H31  N3   C12  115.37  3.000
 3LE  C12  S    C11   89.17  3.000
 3LE  N4   C13  N5   113.77  3.000
 3LE  N5   C13  O5   120.65  3.000
 3LE  N4   C13  O5   125.57  3.000
 3LE  H13  C21  H12  108.14  3.000
 3LE  H13  C21  N7   106.90  3.000
 3LE  H12  C21  N7   109.03  3.000
 3LE  H13  C21  C22  110.90  3.000
 3LE  H12  C21  C22  112.14  3.000
 3LE  N7   C21  C22  109.58  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
 3LE  CONST_01  C12  S    C11  C10     0.00   0.0  0
 3LE  CONST_02  S    C12  N2   C10     0.00   0.0  0
 3LE  CONST_03  C12  N2   C10  C11     0.00   0.0  0
 3LE  CONST_04  N2   C12  S    C11     0.00   0.0  0
 3LE  CONST_05  S    C11  C10  N2      0.00   0.0  0
 3LE  CONST_06  C16  C15  N8   N6    180.00   0.0  0
 3LE  CONST_07  N7   C15  N8   N6      0.00   0.0  0
 3LE  CONST_08  C15  N7   C14  N6      0.00   0.0  0
 3LE  CONST_09  C15  N8   N6   C14     0.00   0.0  0
 3LE  CONST_10  C16  C15  N7   C14   180.00   0.0  0
 3LE  CONST_11  N8   C15  N7   C14     0.00   0.0  0
 3LE  CONST_12  N8   N6   C14  N7      0.00   0.0  0
 3LE  CONST_13  N3   C12  N2   C10   180.00   0.0  0
 3LE  CONST_14  N3   C12  S    C11   180.00   0.0  0
 3LE  CONST_15  C5   C10  N2   C12   180.00   0.0  0
 3LE  CONST_16  S    C11  C10  C5    180.00   0.0  0
 3LE  CONST_17  C21  N7   C14  N6    180.00   0.0  0
 3LE  CONST_18  S1   N6   N8   C15   180.00   0.0  0
 3LE  CONST_19  O8   C14  N7   C15   180.00   0.0  0
 3LE  CONST_20  C21  N7   C15  C16     0.00   0.0  0
 3LE  CONST_21  N8   C15  N7   C21   180.00   0.0  0
 3LE  CONST_22  S1   N6   C14  N7    180.00   0.0  0
 3LE  CONST_23  N8   N6   C14  O8    180.00   0.0  0
 3LE  CONST_24  H10  C11  S    C12   180.00   0.0  0
 3LE  CONST_25  O8   C14  N7   C21     0.00   0.0  0
 3LE  CONST_26  S1   N6   C14  O8      0.00   0.0  0
 3LE  CONST_29  O5   C13  N4   C1      0.00   0.0  0
 3LE  CONST_30  O1   C4   N    C2      0.00   0.0  0
 3LE  CONST_31  C5   C4   N    C2    180.00   0.0  0
 3LE  CONST_32  S1   N5   C13  O5      0.00   0.0  0
 3LE  CONST_33  N5   C13  N4   C1    180.00   0.0  0
 3LE  CONST_34  N4   C13  N5   S1    180.00   0.0  0
 3LE  CONST_35  H25  N4   C13  O5    180.00   0.0  0
 3LE  CONST_36  H24  N5   C13  O5    180.00   0.0  0
 3LE  CONST_37  H29  N    C4   O1    180.00   0.0  0
 3LE  Var_01    C18  C17  C16  C15  -178.89  30.0  1
 3LE  Var_02    C19  C20  N9   C16    -0.66  30.0  1
 3LE  Var_03    C19  C18  C17  C16    -2.61  30.0  1
 3LE  Var_04    C17  C18  C19  C20     1.55  30.0  1
 3LE  Var_05    C17  C16  N9   C20    -0.71  30.0  1
 3LE  Var_06    N9   C16  C15  N7     -4.08  30.0  1
 3LE  Var_07    C18  C19  C20  N9      0.16  30.0  1
 3LE  Var_08    C4   C5   C10  C11   170.66  30.0  3
 3LE  Var_09    O6   S1   N6   C14   169.91  30.0  3
 3LE  Var_10    C22  C21  N7   C14   -87.20  30.0  3
 3LE  Var_11    C13  N5   S1   N6     58.41  30.0  1
 3LE  Var_12    O1   C4   C5   C10   -89.13  30.0  2
 3LE  Var_13    N7   C21  C22  C23   175.65  30.0  3
 3LE  Var_14    C7   C6   C9   O4     96.11  30.0  2
 3LE  Var_15    S2   C23  C22  C21  -178.77  30.0  3
 3LE  Var_16    O11  S2   C23  C22   -68.84  30.0  1
 3LE  Var_17    H7   C8   C6   C7     60.55  30.0  3
 3LE  Var_18    H4   C7   C6   C8    175.79  30.0  3
 3LE  Var_19    H16  C24  S2   O12    54.09  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
 3LE  chir_01  C1  C  N4  C2  positiv
 3LE  chir_02  C2  N  C1  C3  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
 3LE  plan-1  C10  0.020
 3LE  plan-1  C11  0.020
 3LE  plan-1  C12  0.020
 3LE  plan-1  C5   0.020
 3LE  plan-1  N2   0.020
 3LE  plan-1  N3   0.020
 3LE  plan-1  S    0.020
 3LE  plan-1  H10  0.020
 3LE  plan-2  O4   0.020
 3LE  plan-2  C9   0.020
 3LE  plan-2  C6   0.020
 3LE  plan-2  O3   0.020
 3LE  plan-3  N6   0.020
 3LE  plan-3  C14  0.020
 3LE  plan-3  C15  0.020
 3LE  plan-3  C16  0.020
 3LE  plan-3  N7   0.020
 3LE  plan-3  O8   0.020
 3LE  plan-3  N8   0.020
 3LE  plan-3  S1   0.020
 3LE  plan-3  C21  0.020
 3LE  plan-4  C2   0.020
 3LE  plan-4  C3   0.020
 3LE  plan-4  O    0.020
 3LE  plan-4  H3   0.020
 3LE  plan-5  C10  0.020
 3LE  plan-5  C4   0.020
 3LE  plan-5  C5   0.020
 3LE  plan-5  N1   0.020
 3LE  plan-5  O2   0.020
 3LE  plan-6  C2   0.020
 3LE  plan-6  N    0.020
 3LE  plan-6  C4   0.020
 3LE  plan-6  O1   0.020
 3LE  plan-6  C5   0.020
 3LE  plan-6  H29  0.020
 3LE  plan-7  C1   0.020
 3LE  plan-7  O5   0.020
 3LE  plan-7  S1   0.020
 3LE  plan-7  N5   0.020
 3LE  plan-7  N4   0.020
 3LE  plan-7  H24  0.020
 3LE  plan-7  H25  0.020
 3LE  plan-7  C13  0.020
 3LE  plan-8  C12  0.020
 3LE  plan-8  N3   0.020
 3LE  plan-8  H31  0.020
 3LE  plan-8  H32  0.020
 3LE  plan-9  C19  0.020
 3LE  plan-9  C18  0.020
 3LE  plan-9  O9   0.020
 3LE  plan-9  C17  0.020

