# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 10:30:05 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(F)c(F)c(C(=O)N[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](NC(=O)c4c(F)c(F)c(OC)c(F)c4F)[C@H]3O)[C@@H]2O)c(F)c1F
#
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
 6E1  6E1  '3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzene-1-carbonyl)amino]-1-thio-beta-D-galactopyranoside'  ligand  79  51  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6E1
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
 6E1  C4A  C  CR6   0   0.366   -9.4705  -0.2742   0.0983
 6E1  C5F  C  CR6   0   0.450    8.4281   0.4340  -0.3303
 6E1  C6F  C  CR6   0   0.364    9.5829  -0.3114  -0.4586
 6E1  F49  F  F     0  -0.290   10.6582   0.2243  -1.0288
 6E1  C1G  C  CR6   0   0.054    9.6316  -1.6254  -0.0073
 6E1  O48  O  O2    0  -0.477   10.7382  -2.3694  -0.1710
 6E1  C49  C  CH3   0  -0.418   11.6712  -2.3106   0.9125
 6E1  C2F  C  CR6   0   0.367    8.4916  -2.1587   0.5812
 6E1  F47  F  F     0  -0.290    8.5114  -3.4111   1.0279
 6E1  C3F  C  CR6   0   0.464    7.3397  -1.4047   0.6966
 6E1  F46  F  F     0  -0.285    6.2626  -1.9450   1.2625
 6E1  C4F  C  CR6   0  -0.525    7.2901  -0.1013   0.2421
 6E1  O1G  O  O     0  -0.453    5.9933   1.5734   1.3031
 6E1  N1E  N  NH1   0  -0.605    5.1093   0.4893  -0.4911
 6E1  C4D  C  CH1   0  -0.133    3.8105   1.1143  -0.5144
 6E1  C3D  C  CH1   0   0.062    2.7393   0.1609   0.0240
 6E1  O1   O  OH1   0  -0.646    3.0348  -0.0852   1.3682
 6E1  C5D  C  CH1   0   0.011    3.4783   1.5892  -1.9288
 6E1  O2D  O  OH1   0  -0.673    3.6051   0.4855  -2.7978
 6E1  C1D  C  CH1   0  -0.002    2.0633   2.1645  -1.9374
 6E1  C1E  C  CH2   0  -0.166    1.6280   2.6115  -3.3148
 6E1  O1F  O  OH1   0  -0.666    0.3977   3.2829  -3.2026
 6E1  O1D  O  O2    0  -0.465    1.1416   1.1956  -1.4738
 6E1  C2D  C  CH1   0  -0.136    1.3727   0.8380  -0.1438
 6E1  S1C  S  S2    0   0.012    0.0717  -0.3062   0.3710
 6E1  C1C  C  CH1   0  -0.132   -1.2920   0.8571   0.6185
 6E1  C2C  C  CH1   0   0.064   -2.6151   0.1374   0.3217
 6E1  O01  O  OH1   0  -0.646   -2.7212  -0.2116  -1.0277
 6E1  O5C  O  O2    0  -0.466   -1.2425   1.3293   1.9321
 6E1  C5C  C  CH1   0  -0.002   -2.2438   2.2942   2.1988
 6E1  C6C  C  CH2   0  -0.166   -2.0125   2.8524   3.5850
 6E1  O83  O  OH1   0  -0.667   -0.7928   3.5525   3.5965
 6E1  C4C  C  CH1   0   0.010   -3.6313   1.6726   2.0486
 6E1  O4C  O  OH1   0  -0.673   -3.8478   0.6262   2.9685
 6E1  C3C  C  CH1   0  -0.133   -3.7623   1.0971   0.6395
 6E1  NA   N  NH1   0  -0.604   -5.0428   0.4512   0.4860
 6E1  C1A  C  C     0   0.529   -5.8539   0.6281  -0.5591
 6E1  OA   O  O     0  -0.452   -5.6496   1.3573  -1.5099
 6E1  C2A  C  CR6   0  -0.525   -7.1332  -0.1630  -0.4627
 6E1  C3A  C  CR6   0   0.457   -8.2756   0.4158   0.0545
 6E1  F50  F  F     0  -0.286   -8.2219   1.6603   0.5261
 6E1  F51  F  F     0  -0.290  -10.5523   0.3039   0.6117
 6E1  C5A  C  CR6   0   0.053   -9.5537  -1.5761  -0.3818
 6E1  O54  O  O2    0  -0.477  -10.7037  -2.2664  -0.3038
 6E1  C55  C  CH3   0  -0.417  -11.5581  -2.1386  -1.4454
 6E1  C6A  C  CR6   0   0.367   -8.4060  -2.1547  -0.9104
 6E1  F53  F  F     0  -0.290   -8.4566  -3.3984  -1.3783
 6E1  C7A  C  CR6   0   0.460   -7.2161  -1.4538  -0.9458
 6E1  F52  F  F     0  -0.285   -6.1316  -2.0336  -1.4560
 6E1  H1   H  HCH3  0   0.238   11.2336  -2.6921   1.8364
 6E1  H2   H  HCH3  0   0.255   12.5123  -2.9385   0.6312
 6E1  H3   H  HCH3  0   0.237   12.0268  -1.2922   1.0779
 6E1  H4   H  HNH1  0   0.412    5.2848  -0.2171  -1.1906
 6E1  H5   H  HCH1  0   0.285    3.8429   1.9912   0.1371
 6E1  H6   H  HCH1  0   0.237    2.7495  -0.7616  -0.5740
 6E1  H7   H  HOH1  0   0.456    2.5417  -0.8566   1.6638
 6E1  H8   H  HCH1  0   0.259    4.1814   2.3882  -2.1934
 6E1  H9   H  HOH1  0   0.466    3.9375   0.7848  -3.6483
 6E1  H10  H  HCH1  0   0.228    2.0573   3.0413  -1.2689
 6E1  H11  H  HCH2  0   0.206    2.4134   3.2643  -3.7191
 6E1  H12  H  HCH2  0   0.206    1.5573   1.7408  -3.9776
 6E1  H13  H  HOH1  0   0.457    0.0931   3.4969  -4.0889
 6E1  H14  H  HCH1  0   0.263    1.3315   1.7171   0.5173
 6E1  H15  H  HCH1  0   0.264   -1.1679   1.6736  -0.1096
 6E1  H16  H  HCH1  0   0.232   -2.6874  -0.7419   0.9794
 6E1  H17  H  HOH1  0   0.451   -2.0350  -0.8561  -1.2335
 6E1  H18  H  HCH1  0   0.228   -2.1741   3.1219   1.4737
 6E1  H19  H  HCH2  0   0.208   -2.8602   3.5080   3.8242
 6E1  H20  H  HCH2  0   0.204   -2.0180   2.0346   4.3157
 6E1  H21  H  HOH1  0   0.458   -0.6781   3.9315   4.4725
 6E1  H22  H  HCH1  0   0.260   -4.3803   2.4648   2.1613
 6E1  H23  H  HOH1  0   0.467   -4.3080   0.9689   3.7395
 6E1  H24  H  HCH1  0   0.284   -3.7169   1.9288  -0.0685
 6E1  H25  H  HNH1  0   0.413   -5.3258  -0.1812   1.2204
 6E1  H26  H  HCH3  0   0.238  -11.0774  -2.5217  -2.3469
 6E1  H27  H  HCH3  0   0.255  -12.4454  -2.7299  -1.2358
 6E1  H28  H  HCH3  0   0.237  -11.8520  -1.1005  -1.6090
 6E1  C1F  C  C     0   0.535    6.0544   0.7428   0.4176
 6E1  F45  F  F     0  -0.286    8.4060   1.6859  -0.7829

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
 6E1  O1F  C1E  single    1.406  0.020  1.406
 6E1  C1E  C1D  single    1.512  0.020  1.512
 6E1  F50  C3A  single    1.332  0.020  1.332
 6E1  OA   C1A  double    1.216  0.020  1.216
 6E1  C1D  O1D  single    1.415  0.020  1.415
 6E1  C1D  C5D  single    1.528  0.020  1.528
 6E1  O1D  C2D  single    1.396  0.020  1.396
 6E1  O01  C2C  single    1.398  0.020  1.398
 6E1  F51  C4A  single    1.330  0.020  1.330
 6E1  C5D  O2D  single    1.410  0.020  1.410
 6E1  C5D  C4D  single    1.529  0.020  1.529
 6E1  C3A  C4A  aromatic  1.381  0.020  1.381
 6E1  C3A  C2A  aromatic  1.381  0.020  1.381
 6E1  C1A  NA   single    1.335  0.020  1.335
 6E1  C1A  C2A  single    1.507  0.020  1.507
 6E1  C3C  C2C  single    1.529  0.020  1.529
 6E1  C3C  NA   single    1.442  0.020  1.442
 6E1  C3C  C4C  single    1.528  0.020  1.528
 6E1  C1C  C2C  single    1.535  0.020  1.535
 6E1  C1C  S1C  single    1.809  0.020  1.809
 6E1  C1C  O5C  single    1.397  0.020  1.397
 6E1  C5C  C4C  single    1.528  0.020  1.528
 6E1  C5C  O5C  single    1.416  0.020  1.416
 6E1  C5C  C6C  single    1.512  0.020  1.512
 6E1  C2D  S1C  single    1.807  0.020  1.807
 6E1  C2D  C3D  single    1.534  0.020  1.534
 6E1  C4A  C5A  aromatic  1.390  0.020  1.390
 6E1  C2A  C7A  aromatic  1.381  0.020  1.381
 6E1  C4C  O4C  single    1.410  0.020  1.410
 6E1  O83  C6C  single    1.406  0.020  1.406
 6E1  C4D  C3D  single    1.532  0.020  1.532
 6E1  C4D  N1E  single    1.442  0.020  1.442
 6E1  C3D  O1   single    1.398  0.020  1.398
 6E1  O1G  C1F  double    1.216  0.020  1.216
 6E1  C5A  O54  single    1.344  0.020  1.344
 6E1  C5A  C6A  aromatic  1.390  0.020  1.390
 6E1  C7A  C6A  aromatic  1.381  0.020  1.381
 6E1  C7A  F52  single    1.331  0.020  1.331
 6E1  N1E  C1F  single    1.335  0.020  1.335
 6E1  C1F  C4F  single    1.507  0.020  1.507
 6E1  O54  C55  single    1.432  0.020  1.432
 6E1  C6A  F53  single    1.330  0.020  1.330
 6E1  F46  C3F  single    1.331  0.020  1.331
 6E1  C4F  C3F  aromatic  1.381  0.020  1.381
 6E1  C4F  C5F  aromatic  1.382  0.020  1.382
 6E1  C3F  C2F  aromatic  1.382  0.020  1.382
 6E1  F45  C5F  single    1.331  0.020  1.331
 6E1  C5F  C6F  aromatic  1.380  0.020  1.380
 6E1  C2F  F47  single    1.330  0.020  1.330
 6E1  C2F  C1G  aromatic  1.389  0.020  1.389
 6E1  C6F  C1G  aromatic  1.390  0.020  1.390
 6E1  C6F  F49  single    1.330  0.020  1.330
 6E1  C1G  O48  single    1.343  0.020  1.343
 6E1  O48  C49  single    1.431  0.020  1.431
 6E1  C49  H1   single    0.970  0.020  1.090
 6E1  C49  H2   single    0.970  0.020  1.090
 6E1  C49  H3   single    0.970  0.020  1.090
 6E1  N1E  H4   single    0.860  0.020  1.020
 6E1  C4D  H5   single    0.970  0.020  1.090
 6E1  C3D  H6   single    0.970  0.020  1.090
 6E1  O1   H7   single    0.850  0.020  0.980
 6E1  C5D  H8   single    0.970  0.020  1.090
 6E1  O2D  H9   single    0.850  0.020  0.980
 6E1  C1D  H10  single    0.970  0.020  1.090
 6E1  C1E  H11  single    0.970  0.020  1.090
 6E1  C1E  H12  single    0.970  0.020  1.090
 6E1  O1F  H13  single    0.850  0.020  0.980
 6E1  C2D  H14  single    0.970  0.020  1.090
 6E1  C1C  H15  single    0.970  0.020  1.090
 6E1  C2C  H16  single    0.970  0.020  1.090
 6E1  O01  H17  single    0.850  0.020  0.980
 6E1  C5C  H18  single    0.970  0.020  1.090
 6E1  C6C  H19  single    0.970  0.020  1.090
 6E1  C6C  H20  single    0.970  0.020  1.090
 6E1  O83  H21  single    0.850  0.020  0.980
 6E1  C4C  H22  single    0.970  0.020  1.090
 6E1  O4C  H23  single    0.850  0.020  0.980
 6E1  C3C  H24  single    0.970  0.020  1.090
 6E1  NA   H25  single    0.860  0.020  1.020
 6E1  C55  H26  single    0.970  0.020  1.090
 6E1  C55  H27  single    0.970  0.020  1.090
 6E1  C55  H28  single    0.970  0.020  1.090

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
 6E1  C5A  C4A  F51  119.46  3.000
 6E1  C5A  C4A  C3A  120.60  3.000
 6E1  F51  C4A  C3A  119.94  3.000
 6E1  C4F  C5F  C6F  121.22  3.000
 6E1  C6F  C5F  F45  119.34  3.000
 6E1  C4F  C5F  F45  119.44  3.000
 6E1  C1G  C6F  F49  119.45  3.000
 6E1  F49  C6F  C5F  119.92  3.000
 6E1  C1G  C6F  C5F  120.63  3.000
 6E1  C2F  C1G  O48  120.99  3.000
 6E1  O48  C1G  C6F  120.84  3.000
 6E1  C2F  C1G  C6F  118.14  3.000
 6E1  C49  O48  C1G  114.96  3.000
 6E1  H3   C49  H2   109.04  3.000
 6E1  H3   C49  H1   109.19  3.000
 6E1  H2   C49  H1   109.12  3.000
 6E1  H3   C49  O48  111.44  3.000
 6E1  H2   C49  O48  106.55  3.000
 6E1  H1   C49  O48  111.43  3.000
 6E1  C3F  C2F  F47  119.89  3.000
 6E1  F47  C2F  C1G  119.45  3.000
 6E1  C3F  C2F  C1G  120.66  3.000
 6E1  C4F  C3F  F46  119.59  3.000
 6E1  C4F  C3F  C2F  121.16  3.000
 6E1  F46  C3F  C2F  119.25  3.000
 6E1  C1F  C4F  C3F  121.31  3.000
 6E1  C3F  C4F  C5F  118.19  3.000
 6E1  C1F  C4F  C5F  120.44  3.000
 6E1  H4   N1E  C4D  116.67  3.000
 6E1  H4   N1E  C1F  118.77  3.000
 6E1  C4D  N1E  C1F  124.50  3.000
 6E1  H5   C4D  C5D  107.99  3.000
 6E1  H5   C4D  C3D  108.10  3.000
 6E1  C5D  C4D  C3D  111.51  3.000
 6E1  H5   C4D  N1E  108.15  3.000
 6E1  C3D  C4D  N1E  110.76  3.000
 6E1  C5D  C4D  N1E  110.21  3.000
 6E1  H6   C3D  C2D  108.61  3.000
 6E1  H6   C3D  O1   111.92  3.000
 6E1  C2D  C3D  O1   111.78  3.000
 6E1  H6   C3D  C4D  108.94  3.000
 6E1  O1   C3D  C4D  107.44  3.000
 6E1  C2D  C3D  C4D  108.04  3.000
 6E1  H7   O1   C3D  109.16  3.000
 6E1  H8   C5D  C1D  108.55  3.000
 6E1  H8   C5D  O2D  111.33  3.000
 6E1  C1D  C5D  O2D  112.00  3.000
 6E1  H8   C5D  C4D  108.07  3.000
 6E1  O2D  C5D  C4D  107.91  3.000
 6E1  C1D  C5D  C4D  108.88  3.000
 6E1  H9   O2D  C5D  109.43  3.000
 6E1  H10  C1D  O1D  110.02  3.000
 6E1  H10  C1D  C1E  108.40  3.000
 6E1  O1D  C1D  C1E  108.25  3.000
 6E1  H10  C1D  C5D  107.53  3.000
 6E1  O1D  C1D  C5D  110.09  3.000
 6E1  C1E  C1D  C5D  112.53  3.000
 6E1  H12  C1E  H11  107.19  3.000
 6E1  H12  C1E  O1F  111.77  3.000
 6E1  H11  C1E  O1F  111.79  3.000
 6E1  H12  C1E  C1D  109.54  3.000
 6E1  H11  C1E  C1D  107.76  3.000
 6E1  O1F  C1E  C1D  108.69  3.000
 6E1  H13  O1F  C1E  108.06  3.000
 6E1  C2D  O1D  C1D  112.30  3.000
 6E1  H14  C2D  S1C  107.91  3.000
 6E1  H14  C2D  O1D  111.18  3.000
 6E1  S1C  C2D  O1D  108.32  3.000
 6E1  H14  C2D  C3D  108.67  3.000
 6E1  S1C  C2D  C3D  109.30  3.000
 6E1  O1D  C2D  C3D  111.38  3.000
 6E1  C1C  S1C  C2D  100.05  3.000
 6E1  H15  C1C  O5C  111.54  3.000
 6E1  H15  C1C  C2C  108.48  3.000
 6E1  O5C  C1C  C2C  111.77  3.000
 6E1  H15  C1C  S1C  107.54  3.000
 6E1  O5C  C1C  S1C  108.62  3.000
 6E1  C2C  C1C  S1C  108.77  3.000
 6E1  H16  C2C  C3C  109.15  3.000
 6E1  H16  C2C  O01  111.87  3.000
 6E1  C3C  C2C  O01  107.48  3.000
 6E1  H16  C2C  C1C  108.40  3.000
 6E1  C3C  C2C  C1C  108.19  3.000
 6E1  O01  C2C  C1C  111.66  3.000
 6E1  H17  O01  C2C  108.61  3.000
 6E1  C5C  O5C  C1C  112.49  3.000
 6E1  H18  C5C  C4C  107.35  3.000
 6E1  H18  C5C  C6C  108.43  3.000
 6E1  C4C  C5C  C6C  112.29  3.000
 6E1  H18  C5C  O5C  110.06  3.000
 6E1  C6C  C5C  O5C  108.42  3.000
 6E1  C4C  C5C  O5C  110.27  3.000
 6E1  H20  C6C  H19  107.23  3.000
 6E1  H20  C6C  O83  111.72  3.000
 6E1  H19  C6C  O83  111.75  3.000
 6E1  H20  C6C  C5C  109.56  3.000
 6E1  H19  C6C  C5C  107.58  3.000
 6E1  O83  C6C  C5C  108.90  3.000
 6E1  H21  O83  C6C  107.89  3.000
 6E1  H22  C4C  C3C  107.97  3.000
 6E1  H22  C4C  O4C  111.37  3.000
 6E1  C3C  C4C  O4C  108.00  3.000
 6E1  H22  C4C  C5C  108.44  3.000
 6E1  O4C  C4C  C5C  112.17  3.000
 6E1  C3C  C4C  C5C  108.78  3.000
 6E1  H23  O4C  C4C  109.41  3.000
 6E1  H24  C3C  NA   107.98  3.000
 6E1  H24  C3C  C4C  107.89  3.000
 6E1  NA   C3C  C4C  110.06  3.000
 6E1  H24  C3C  C2C  108.16  3.000
 6E1  C4C  C3C  C2C  111.33  3.000
 6E1  NA   C3C  C2C  111.27  3.000
 6E1  H25  NA   C1A  118.83  3.000
 6E1  H25  NA   C3C  116.87  3.000
 6E1  C1A  NA   C3C  124.30  3.000
 6E1  C2A  C1A  OA   120.50  3.000
 6E1  C2A  C1A  NA   113.34  3.000
 6E1  OA   C1A  NA   126.15  3.000
 6E1  C7A  C2A  C3A  118.24  3.000
 6E1  C7A  C2A  C1A  121.28  3.000
 6E1  C3A  C2A  C1A  120.40  3.000
 6E1  F50  C3A  C2A  119.39  3.000
 6E1  C2A  C3A  C4A  121.22  3.000
 6E1  F50  C3A  C4A  119.39  3.000
 6E1  C6A  C5A  O54  121.00  3.000
 6E1  C6A  C5A  C4A  118.16  3.000
 6E1  O54  C5A  C4A  120.82  3.000
 6E1  C55  O54  C5A  114.76  3.000
 6E1  H28  C55  H27  109.07  3.000
 6E1  H28  C55  H26  109.19  3.000
 6E1  H27  C55  H26  109.15  3.000
 6E1  H28  C55  O54  111.42  3.000
 6E1  H27  C55  O54  106.56  3.000
 6E1  H26  C55  O54  111.38  3.000
 6E1  C7A  C6A  F53  119.88  3.000
 6E1  F53  C6A  C5A  119.46  3.000
 6E1  C7A  C6A  C5A  120.65  3.000
 6E1  F52  C7A  C6A  119.37  3.000
 6E1  F52  C7A  C2A  119.49  3.000
 6E1  C6A  C7A  C2A  121.14  3.000
 6E1  N1E  C1F  O1G  126.14  3.000
 6E1  N1E  C1F  C4F  113.26  3.000
 6E1  O1G  C1F  C4F  120.59  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
 6E1  CONST_01  C7A  C2A  C3A  C4A    0.00   0.0  0
 6E1  CONST_02  C7A  C6A  C5A  C4A    0.00   0.0  0
 6E1  CONST_03  C2F  C3F  C4F  C5F    0.00   0.0  0
 6E1  CONST_04  C2F  C1G  C6F  C5F    0.00   0.0  0
 6E1  CONST_05  C3F  C4F  C5F  C6F    0.00   0.0  0
 6E1  CONST_06  C3F  C2F  C1G  C6F    0.00   0.0  0
 6E1  CONST_07  C4F  C3F  C2F  C1G    0.00   0.0  0
 6E1  CONST_08  C4F  C5F  C6F  C1G    0.00   0.0  0
 6E1  CONST_09  C5A  C4A  C3A  C2A    0.00   0.0  0
 6E1  CONST_10  C5A  C6A  C7A  C2A    0.00   0.0  0
 6E1  CONST_11  C6A  C5A  C4A  C3A    0.00   0.0  0
 6E1  CONST_12  C6A  C7A  C2A  C3A    0.00   0.0  0
 6E1  CONST_13  C1A  C2A  C3A  C4A  180.00   0.0  0
 6E1  CONST_14  F53  C6A  C5A  C4A  180.00   0.0  0
 6E1  CONST_15  C3F  C4F  C5F  F45  180.00   0.0  0
 6E1  CONST_16  C1G  C6F  C5F  F45  180.00   0.0  0
 6E1  CONST_17  F46  C3F  C4F  C5F  180.00   0.0  0
 6E1  CONST_18  O48  C1G  C6F  C5F  180.00   0.0  0
 6E1  CONST_19  C1F  C4F  C5F  C6F  180.00   0.0  0
 6E1  CONST_20  F47  C2F  C1G  C6F  180.00   0.0  0
 6E1  CONST_21  C4F  C5F  C6F  F49  180.00   0.0  0
 6E1  CONST_22  C2F  C1G  C6F  F49  180.00   0.0  0
 6E1  CONST_23  F46  C3F  C2F  C1G  180.00   0.0  0
 6E1  CONST_24  C3F  C2F  C1G  O48  180.00   0.0  0
 6E1  CONST_25  C1F  C4F  C3F  C2F  180.00   0.0  0
 6E1  CONST_26  C4F  C3F  C2F  F47  180.00   0.0  0
 6E1  CONST_27  C6A  C7A  C2A  C1A  180.00   0.0  0
 6E1  CONST_28  F51  C4A  C3A  C2A  180.00   0.0  0
 6E1  CONST_29  F53  C6A  C7A  C2A  180.00   0.0  0
 6E1  CONST_30  O54  C5A  C4A  C3A  180.00   0.0  0
 6E1  CONST_31  F52  C7A  C2A  C3A  180.00   0.0  0
 6E1  CONST_32  C5A  C4A  C3A  F50  180.00   0.0  0
 6E1  CONST_33  C7A  C2A  C3A  F50  180.00   0.0  0
 6E1  CONST_34  C6A  C5A  C4A  F51  180.00   0.0  0
 6E1  CONST_35  F52  C7A  C6A  C5A  180.00   0.0  0
 6E1  CONST_36  C7A  C6A  C5A  O54  180.00   0.0  0
 6E1  CONST_37  C4D  N1E  C1F  C4F  180.00   0.0  0
 6E1  CONST_38  C2A  C1A  NA   C3C  180.00   0.0  0
 6E1  CONST_39  C4D  N1E  C1F  O1G    0.00   0.0  0
 6E1  CONST_40  OA   C1A  NA   C3C    0.00   0.0  0
 6E1  CONST_41  H4   N1E  C1F  C4F    0.00   0.0  0
 6E1  CONST_42  H25  NA   C1A  C2A    0.00   0.0  0
 6E1  Var_01    O1G  C1F  C4F  C5F  -76.02  30.0  3
 6E1  Var_02    C2F  C1G  O48  C49  -90.94  30.0  2
 6E1  Var_03    C3A  C2A  C1A  NA    94.67  30.0  2
 6E1  Var_04    C6A  C5A  O54  C55  -90.81  30.0  2
 6E1  Var_05    H1   C49  O48  C1G   62.17  30.0  3
 6E1  Var_06    H26  C55  O54  C5A   61.97  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
 6E1  chir_01  C4D  C5D  C3D  N1E  negativ
 6E1  chir_02  C3D  O1   C4D  C2D  positiv
 6E1  chir_03  C5D  O2D  C1D  C4D  negativ
 6E1  chir_04  C1D  O1D  C5D  C1E  negativ
 6E1  chir_05  C2D  S1C  O1D  C3D  positiv
 6E1  chir_06  C1C  S1C  O5C  C2C  positiv
 6E1  chir_07  C2C  O01  C1C  C3C  negativ
 6E1  chir_08  C5C  O5C  C4C  C6C  negativ
 6E1  chir_09  C4C  O4C  C5C  C3C  negativ
 6E1  chir_10  C3C  NA   C2C  C4C  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
 6E1  plan-1  C5F  0.020
 6E1  plan-1  C6F  0.020
 6E1  plan-1  F49  0.020
 6E1  plan-1  C1G  0.020
 6E1  plan-1  O48  0.020
 6E1  plan-1  C2F  0.020
 6E1  plan-1  F47  0.020
 6E1  plan-1  C3F  0.020
 6E1  plan-1  F46  0.020
 6E1  plan-1  C4F  0.020
 6E1  plan-1  C1F  0.020
 6E1  plan-1  F45  0.020
 6E1  plan-2  C3C  0.020
 6E1  plan-2  NA   0.020
 6E1  plan-2  C1A  0.020
 6E1  plan-2  OA   0.020
 6E1  plan-2  C2A  0.020
 6E1  plan-2  H25  0.020
 6E1  plan-3  C4A  0.020
 6E1  plan-3  C1A  0.020
 6E1  plan-3  C2A  0.020
 6E1  plan-3  C3A  0.020
 6E1  plan-3  F50  0.020
 6E1  plan-3  F51  0.020
 6E1  plan-3  C5A  0.020
 6E1  plan-3  O54  0.020
 6E1  plan-3  C6A  0.020
 6E1  plan-3  F53  0.020
 6E1  plan-3  C7A  0.020
 6E1  plan-3  F52  0.020
 6E1  plan-4  C4F  0.020
 6E1  plan-4  O1G  0.020
 6E1  plan-4  N1E  0.020
 6E1  plan-4  C4D  0.020
 6E1  plan-4  H4   0.020
 6E1  plan-4  C1F  0.020

