# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 23:32:35 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: 3-deoxy-3-[(3-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(3-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)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)c4cccc(OC)c4)[C@H]3O)[C@@H]2O
#
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
 70B  70B  '3-deoxy-3-[(3-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-3-[(3-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside'  ligand  79  43  .  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_70B
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
 70B  NA    N  NH1   0  -0.761   -5.0990   0.0747  -0.5950
 70B  OA    O  O     0  -0.326   -5.9702  -1.0685   1.1555
 70B  C1A   C  C     0   0.514   -6.0671  -0.2074   0.2935
 70B  C1B   C  CH3   0  -0.387  -12.0895   0.6408   0.5755
 70B  C1C   C  CH1   0  -0.123   -1.3777  -0.1577  -0.0625
 70B  C1D   C  CH1   0  -0.034    2.1846  -1.7022   2.2791
 70B  C1E   C  CH2   0  -0.146    1.9646  -2.2974   3.6517
 70B  C1G   C  CR16  0  -0.357    9.6151   1.9101  -0.3984
 70B  C1H   C  CH3   0  -0.460   11.7891   0.5679  -1.5690
 70B  N1E   N  NH1   0  -0.702    5.0029   0.1374   0.5795
 70B  O1D   O  O2    0  -0.482    1.2108  -0.6945   2.0702
 70B  O1E   O  OH1   0  -0.640    2.6786   0.9698  -0.8248
 70B  O1F   O  OH1   0  -0.542    0.7107  -2.9359   3.6770
 70B  O1G   O  O     0  -0.257    5.6198  -0.9599  -1.3002
 70B  S1C   S  S2    0   0.002   -0.1168   0.9816   0.5573
 70B  C2A   C  CR6   0  -0.091   -7.3252   0.5872   0.1298
 70B  C2C   C  CH1   0   0.029   -2.7623   0.4955   0.0229
 70B  C2D   C  CH1   0  -0.145    1.2536  -0.1825   0.7712
 70B  C2F   C  CR6   0   0.373    9.4908   0.6526  -0.9855
 70B  O2D   O  OH1   0  -0.687    3.8837  -0.1564   3.0948
 70B  C3A   C  CR16  0  -0.253   -7.3185   1.8986  -0.3460
 70B  C3C   C  CH1   0  -0.142   -3.7779  -0.4938  -0.5622
 70B  C3D   C  CH1   0   0.061    2.5825   0.5329   0.5003
 70B  C3F   C  CR16  0  -0.341    8.2507   0.0148  -0.9887
 70B  C4A   C  CR16  0  -0.158   -8.5164   2.5818  -0.4637
 70B  C4C   C  CH1   0   0.050   -3.3606  -0.9485  -1.9609
 70B  C4D   C  CH1   0  -0.141    3.7098  -0.4750   0.7363
 70B  C4F   C  CR6   0  -0.158    7.1500   0.6085  -0.3893
 70B  O4C   O  OH1   0  -0.674   -3.4905   0.1561  -2.8287
 70B  O4K   O  OH1   0  -0.621   -3.1276   0.7598   1.3475
 70B  C5A   C  CR16  0  -0.492   -9.7231   1.9817  -0.1265
 70B  C5C   C  CH1   0  -0.021   -1.9288  -1.4783  -1.9058
 70B  C5D   C  CH1   0   0.008    3.5910  -1.1283   2.1140
 70B  C5F   C  CR16  0  -0.274    7.2725   1.8707   0.1941
 70B  O5C   O  O2    0  -0.423   -1.0605  -0.4905  -1.3812
 70B  C6A   C  CR6   0   0.426   -9.7277   0.6738   0.3551
 70B  C6C   C  CH2   0  -0.224   -1.4092  -1.8960  -3.2631
 70B  C6F   C  CR16  0  -0.253    8.5011   2.5073   0.1786
 70B  C7A   C  CR16  0  -0.300   -8.5215  -0.0123   0.4934
 70B  O6C   O  OH1   0  -0.673   -0.1675  -2.5347  -3.0933
 70B  HA    H  HNH1  0   0.392   -5.2814   0.7507  -1.3208
 70B  H3C   H  HCH1  0   0.293   -3.8025  -1.3757   0.0823
 70B  H1B1  H  HCH3  0   0.236  -12.1602   1.5322   1.2041
 70B  H1B2  H  HCH3  0   0.202  -12.2958   0.9229  -0.4601
 70B  H1B3  H  HCH3  0   0.297  -12.8389  -0.0767   0.8997
 70B  H1C   H  HCH1  0   0.256   -1.3669  -1.0490   0.5835
 70B  H2C   H  HCH1  0   0.222   -2.7575   1.4072  -0.5904
 70B  H1D   H  HCH1  0   0.229    2.0657  -2.5005   1.5284
 70B  H1E1  H  HCH2  0   0.141    2.7837  -3.0025   3.8434
 70B  H1E2  H  HCH2  0   0.124    2.0323  -1.5074   4.4092
 70B  H5D   H  HCH1  0   0.269    4.3050  -1.9588   2.1544
 70B  H1F   H  HOH1  0   0.477    0.6314  -3.3956   4.5174
 70B  H1E   H  HNH1  0   0.379    5.3043   0.7400   1.3294
 70B  H6F   H  HCR6  0   0.250    8.6026   3.4896   0.6206
 70B  H1H1  H  HCH3  0   0.264   11.8115   1.5079  -2.1262
 70B  H1H2  H  HCH3  0   0.255   12.1555   0.7489  -0.5551
 70B  H1H3  H  HCH3  0   0.254   12.4500  -0.1439  -2.0570
 70B  H4D   H  HCH1  0   0.311    3.6165  -1.2609  -0.0171
 70B  H2D   H  HCH1  0   0.307    1.1250  -0.9776   0.0205
 70B  HB    H  HOH1  0   0.424    1.9189   1.5328  -1.0163
 70B  H3D   H  HCH1  0   0.274    2.6797   1.3651   1.2142
 70B  H3A   H  HCR6  0   0.233   -6.3939   2.4028  -0.5953
 70B  H7A   H  HCR6  0   0.245   -8.5294  -1.0254   0.8755
 70B  H4K   H  HOH1  0   0.443   -2.7728   1.6147   1.6073
 70B  H3F   H  HCR6  0   0.253    8.1589  -0.9585  -1.4540
 70B  HC    H  HOH1  0   0.424    4.4146  -0.5590   3.7870
 70B  H4A   H  HCR6  0   0.248   -8.5195   3.6029  -0.8219
 70B  H4C   H  HCH1  0   0.273   -4.0214  -1.7700  -2.2632
 70B  H5A   H  HCR6  0   0.260  -10.6391   2.5443  -0.2432
 70B  HD    H  HOH1  0   0.449   -3.7079  -0.1562  -3.7115
 70B  H5C   H  HCH1  0   0.194   -1.9317  -2.3643  -1.2498
 70B  H5F   H  HCR6  0   0.252    6.4220   2.3752   0.6336
 70B  H6C1  H  HCH2  0   0.232   -2.1539  -2.5673  -3.7121
 70B  H6C2  H  HCH2  0   0.199   -1.3290  -1.0175  -3.9142
 70B  H6A   H  HOH1  0   0.433    0.2000  -2.7087  -3.9642
 70B  C1F   C  C     0   0.536    5.8536  -0.1412  -0.4229
 70B  O1A   O  O2    0  -0.499  -10.8362  -0.0011   0.7078
 70B  H1G   H  HCR6  0   0.287   10.5594   2.4368  -0.3821
 70B  O1H   O  O2    0  -0.492   10.5010  -0.0160  -1.5694

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
 70B  NA   C1A   single    1.344  0.020  1.344
 70B  NA   C3C   single    1.439  0.020  1.439
 70B  OA   C1A   double    1.222  0.020  1.222
 70B  C1A  C2A   single    1.497  0.020  1.497
 70B  C1B  O1A   single    1.414  0.020  1.414
 70B  C1C  S1C   single    1.809  0.020  1.809
 70B  C1C  C2C   single    1.533  0.020  1.533
 70B  C1C  O5C   single    1.396  0.020  1.396
 70B  C1D  C1E   single    1.512  0.020  1.512
 70B  C1D  O1D   single    1.417  0.020  1.417
 70B  C1D  C5D   single    1.528  0.020  1.528
 70B  C1E  O1F   single    1.407  0.020  1.407
 70B  C1F  N1E   single    1.344  0.020  1.344
 70B  C1F  O1G   double    1.223  0.020  1.223
 70B  C1F  C4F   single    1.498  0.020  1.498
 70B  C1G  C2F   aromatic  1.393  0.020  1.393
 70B  C1G  C6F   aromatic  1.389  0.020  1.389
 70B  C1H  O1H   single    1.414  0.020  1.414
 70B  N1E  C4D   single    1.439  0.020  1.439
 70B  O1A  C6A   single    1.345  0.020  1.345
 70B  O1D  C2D   single    1.397  0.020  1.397
 70B  O1E  C3D   single    1.399  0.020  1.399
 70B  O1H  C2F   single    1.345  0.020  1.345
 70B  S1C  C2D   single    1.811  0.020  1.811
 70B  C2A  C3A   aromatic  1.395  0.020  1.395
 70B  C2A  C7A   aromatic  1.387  0.020  1.387
 70B  C2C  C3C   single    1.534  0.020  1.534
 70B  C2C  O4K   single    1.399  0.020  1.399
 70B  C2D  C3D   single    1.533  0.020  1.533
 70B  C2F  C3F   aromatic  1.395  0.020  1.395
 70B  O2D  C5D   single    1.411  0.020  1.411
 70B  C3A  C4A   aromatic  1.384  0.020  1.384
 70B  C3C  C4C   single    1.529  0.020  1.529
 70B  C3D  C4D   single    1.530  0.020  1.530
 70B  C3F  C4F   aromatic  1.387  0.020  1.387
 70B  C4A  C5A   aromatic  1.389  0.020  1.389
 70B  C4C  O4C   single    1.411  0.020  1.411
 70B  C4C  C5C   single    1.528  0.020  1.528
 70B  C4D  C5D   single    1.529  0.020  1.529
 70B  C4F  C5F   aromatic  1.396  0.020  1.396
 70B  C5A  C6A   aromatic  1.394  0.020  1.394
 70B  C5C  O5C   single    1.416  0.020  1.416
 70B  C5C  C6C   single    1.512  0.020  1.512
 70B  C5F  C6F   aromatic  1.384  0.020  1.384
 70B  C6A  C7A   aromatic  1.395  0.020  1.395
 70B  NA   HA    single    0.860  0.020  1.020
 70B  C3C  H3C   single    0.970  0.020  1.090
 70B  C1B  H1B1  single    0.970  0.020  1.090
 70B  C1B  H1B2  single    0.970  0.020  1.090
 70B  C1B  H1B3  single    0.970  0.020  1.090
 70B  C1C  H1C   single    0.970  0.020  1.090
 70B  C2C  H2C   single    0.970  0.020  1.090
 70B  C1D  H1D   single    0.970  0.020  1.090
 70B  C1E  H1E1  single    0.970  0.020  1.090
 70B  C1E  H1E2  single    0.970  0.020  1.090
 70B  C5D  H5D   single    0.970  0.020  1.090
 70B  O1F  H1F   single    0.850  0.020  0.980
 70B  N1E  H1E   single    0.860  0.020  1.020
 70B  C1G  H1G   single    0.930  0.020  1.080
 70B  C6F  H6F   single    0.930  0.020  1.080
 70B  C1H  H1H1  single    0.970  0.020  1.090
 70B  C1H  H1H2  single    0.970  0.020  1.090
 70B  C1H  H1H3  single    0.970  0.020  1.090
 70B  C4D  H4D   single    0.970  0.020  1.090
 70B  C2D  H2D   single    0.970  0.020  1.090
 70B  O1E  HB    single    0.850  0.020  0.980
 70B  C3D  H3D   single    0.970  0.020  1.090
 70B  C3A  H3A   single    0.930  0.020  1.080
 70B  C7A  H7A   single    0.930  0.020  1.080
 70B  O4K  H4K   single    0.850  0.020  0.980
 70B  C3F  H3F   single    0.930  0.020  1.080
 70B  O2D  HC    single    0.850  0.020  0.980
 70B  C4A  H4A   single    0.930  0.020  1.080
 70B  C4C  H4C   single    0.970  0.020  1.090
 70B  C5A  H5A   single    0.930  0.020  1.080
 70B  O4C  HD    single    0.850  0.020  0.980
 70B  C5C  H5C   single    0.970  0.020  1.090
 70B  C5F  H5F   single    0.930  0.020  1.080
 70B  C6C  H6C1  single    0.970  0.020  1.090
 70B  C6C  H6C2  single    0.970  0.020  1.090
 70B  C6C  O6C   single    1.407  0.020  1.407
 70B  O6C  H6A   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
 70B  HA    NA   C3C   116.58  3.000
 70B  HA    NA   C1A   119.09  3.000
 70B  C3C   NA   C1A   124.30  3.000
 70B  C2A   C1A  OA    121.18  3.000
 70B  C2A   C1A  NA    114.94  3.000
 70B  OA    C1A  NA    123.85  3.000
 70B  H1B3  C1B  H1B2  108.83  3.000
 70B  H1B3  C1B  H1B1  108.79  3.000
 70B  H1B2  C1B  H1B1  108.80  3.000
 70B  H1B3  C1B  O1A   106.47  3.000
 70B  H1B2  C1B  O1A   111.91  3.000
 70B  H1B1  C1B  O1A   111.94  3.000
 70B  H1C   C1C  O5C   111.04  3.000
 70B  H1C   C1C  C2C   108.72  3.000
 70B  O5C   C1C  C2C   111.05  3.000
 70B  H1C   C1C  S1C   107.58  3.000
 70B  O5C   C1C  S1C   108.38  3.000
 70B  C2C   C1C  S1C   110.00  3.000
 70B  H1D   C1D  C5D   107.32  3.000
 70B  H1D   C1D  O1D   109.91  3.000
 70B  C5D   C1D  O1D   110.46  3.000
 70B  H1D   C1D  C1E   108.50  3.000
 70B  C5D   C1D  C1E   112.33  3.000
 70B  O1D   C1D  C1E   108.29  3.000
 70B  H1E2  C1E  H1E1  107.22  3.000
 70B  H1E2  C1E  O1F   111.68  3.000
 70B  H1E1  C1E  O1F   111.73  3.000
 70B  H1E2  C1E  C1D   109.54  3.000
 70B  H1E1  C1E  C1D   107.63  3.000
 70B  O1F   C1E  C1D   108.94  3.000
 70B  H1G   C1G  C6F   118.98  3.000
 70B  H1G   C1G  C2F   121.59  3.000
 70B  C6F   C1G  C2F   119.43  3.000
 70B  H1H3  C1H  H1H2  108.72  3.000
 70B  H1H3  C1H  H1H1  108.77  3.000
 70B  H1H2  C1H  H1H1  108.87  3.000
 70B  H1H3  C1H  O1H   106.46  3.000
 70B  H1H2  C1H  O1H   111.96  3.000
 70B  H1H1  C1H  O1H   111.94  3.000
 70B  H1E   N1E  C4D   116.22  3.000
 70B  H1E   N1E  C1F   119.31  3.000
 70B  C4D   N1E  C1F   124.17  3.000
 70B  C2D   O1D  C1D   112.13  3.000
 70B  HB    O1E  C3D   108.44  3.000
 70B  H1F   O1F  C1E   107.83  3.000
 70B  C2D   S1C  C1C    99.39  3.000
 70B  C7A   C2A  C3A   120.00  3.000
 70B  C7A   C2A  C1A   117.83  3.000
 70B  C3A   C2A  C1A   122.15  3.000
 70B  H2C   C2C  O4K   111.89  3.000
 70B  H2C   C2C  C3C   108.97  3.000
 70B  O4K   C2C  C3C   108.07  3.000
 70B  H2C   C2C  C1C   108.57  3.000
 70B  O4K   C2C  C1C   111.65  3.000
 70B  C3C   C2C  C1C   107.57  3.000
 70B  H2D   C2D  C3D   108.52  3.000
 70B  H2D   C2D  S1C   107.18  3.000
 70B  C3D   C2D  S1C   109.58  3.000
 70B  H2D   C2D  O1D   111.45  3.000
 70B  C3D   C2D  O1D   111.21  3.000
 70B  S1C   C2D  O1D   108.80  3.000
 70B  C3F   C2F  O1H   116.08  3.000
 70B  C3F   C2F  C1G   119.54  3.000
 70B  O1H   C2F  C1G   124.38  3.000
 70B  HC    O2D  C5D   109.07  3.000
 70B  H3A   C3A  C4A   119.33  3.000
 70B  H3A   C3A  C2A   121.38  3.000
 70B  C4A   C3A  C2A   119.26  3.000
 70B  H3C   C3C  C4C   107.80  3.000
 70B  H3C   C3C  C2C   108.09  3.000
 70B  C4C   C3C  C2C   111.11  3.000
 70B  H3C   C3C  NA    108.16  3.000
 70B  C4C   C3C  NA    110.32  3.000
 70B  C2C   C3C  NA    111.22  3.000
 70B  H3D   C3D  C4D   109.44  3.000
 70B  H3D   C3D  C2D   108.34  3.000
 70B  C4D   C3D  C2D   107.69  3.000
 70B  H3D   C3D  O1E   111.85  3.000
 70B  C4D   C3D  O1E   107.53  3.000
 70B  C2D   C3D  O1E   111.88  3.000
 70B  H3F   C3F  C4F   120.22  3.000
 70B  H3F   C3F  C2F   119.17  3.000
 70B  C4F   C3F  C2F   120.60  3.000
 70B  H4A   C4A  C5A   119.04  3.000
 70B  H4A   C4A  C3A   119.77  3.000
 70B  C5A   C4A  C3A   121.19  3.000
 70B  H4C   C4C  C5C   108.35  3.000
 70B  H4C   C4C  O4C   111.19  3.000
 70B  C5C   C4C  O4C   112.33  3.000
 70B  H4C   C4C  C3C   108.09  3.000
 70B  C5C   C4C  C3C   109.03  3.000
 70B  O4C   C4C  C3C   107.74  3.000
 70B  H4D   C4D  C5D   107.89  3.000
 70B  H4D   C4D  C3D   107.73  3.000
 70B  C5D   C4D  C3D   111.28  3.000
 70B  H4D   C4D  N1E   107.92  3.000
 70B  C5D   C4D  N1E   110.46  3.000
 70B  C3D   C4D  N1E   111.39  3.000
 70B  C5F   C4F  C3F   119.88  3.000
 70B  C5F   C4F  C1F   122.54  3.000
 70B  C3F   C4F  C1F   117.58  3.000
 70B  HD    O4C  C4C   109.35  3.000
 70B  H4K   O4K  C2C   109.11  3.000
 70B  H5A   C5A  C6A   121.52  3.000
 70B  H5A   C5A  C4A   119.00  3.000
 70B  C6A   C5A  C4A   119.48  3.000
 70B  H5C   C5C  C6C   108.24  3.000
 70B  H5C   C5C  O5C   109.98  3.000
 70B  C6C   C5C  O5C   108.33  3.000
 70B  H5C   C5C  C4C   107.32  3.000
 70B  C6C   C5C  C4C   112.68  3.000
 70B  O5C   C5C  C4C   110.25  3.000
 70B  H5D   C5D  C4D   107.84  3.000
 70B  H5D   C5D  O2D   111.16  3.000
 70B  C4D   C5D  O2D   108.41  3.000
 70B  H5D   C5D  C1D   108.12  3.000
 70B  C4D   C5D  C1D   109.23  3.000
 70B  O2D   C5D  C1D   111.99  3.000
 70B  H5F   C5F  C6F   119.20  3.000
 70B  H5F   C5F  C4F   121.50  3.000
 70B  C6F   C5F  C4F   119.29  3.000
 70B  C5C   O5C  C1C   112.14  3.000
 70B  C7A   C6A  C5A   119.54  3.000
 70B  C7A   C6A  O1A   116.11  3.000
 70B  C5A   C6A  O1A   124.35  3.000
 70B  H6C2  C6C  H6C1  107.24  3.000
 70B  H6C2  C6C  O6C   111.78  3.000
 70B  H6C1  C6C  O6C   111.73  3.000
 70B  O6C   C6C  C5C   108.69  3.000
 70B  H6C2  C6C  C5C   109.68  3.000
 70B  H6C1  C6C  C5C   107.62  3.000
 70B  H6F   C6F  C5F   119.77  3.000
 70B  H6F   C6F  C1G   118.99  3.000
 70B  C5F   C6F  C1G   121.24  3.000
 70B  H7A   C7A  C6A   119.27  3.000
 70B  H7A   C7A  C2A   120.22  3.000
 70B  C6A   C7A  C2A   120.50  3.000
 70B  H6A   O6C  C6C   108.08  3.000
 70B  C4F   C1F  O1G   121.11  3.000
 70B  C4F   C1F  N1E   115.30  3.000
 70B  O1G   C1F  N1E   123.58  3.000
 70B  C6A   O1A  C1B   118.56  3.000
 70B  C2F   O1H  C1H   118.61  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
 70B  CONST_01  C4F   C3F  C2F  C1G     0.00   0.0  0
 70B  CONST_02  C4F   C5F  C6F  C1G     0.00   0.0  0
 70B  CONST_03  C5A   C4A  C3A  C2A     0.00   0.0  0
 70B  CONST_04  C5A   C6A  C7A  C2A     0.00   0.0  0
 70B  CONST_05  C5F   C6F  C1G  C2F     0.00   0.0  0
 70B  CONST_06  C5F   C4F  C3F  C2F     0.00   0.0  0
 70B  CONST_07  C6A   C7A  C2A  C3A     0.00   0.0  0
 70B  CONST_08  C6A   C5A  C4A  C3A     0.00   0.0  0
 70B  CONST_09  C6F   C1G  C2F  C3F     0.00   0.0  0
 70B  CONST_10  C6F   C5F  C4F  C3F     0.00   0.0  0
 70B  CONST_11  C7A   C2A  C3A  C4A     0.00   0.0  0
 70B  CONST_12  C7A   C6A  C5A  C4A     0.00   0.0  0
 70B  CONST_13  C4A   C3A  C2A  C1A   180.00   0.0  0
 70B  CONST_14  C6A   C7A  C2A  C1A   180.00   0.0  0
 70B  CONST_15  C2F   C3F  C4F  C1F   180.00   0.0  0
 70B  CONST_16  C6F   C5F  C4F  C1F   180.00   0.0  0
 70B  CONST_17  C4A   C5A  C6A  O1A   180.00   0.0  0
 70B  CONST_18  C2A   C7A  C6A  O1A   180.00   0.0  0
 70B  CONST_19  C6F   C1G  C2F  O1H   180.00   0.0  0
 70B  CONST_20  C4F   C3F  C2F  O1H   180.00   0.0  0
 70B  CONST_21  H3F   C3F  C2F  C1G   180.00   0.0  0
 70B  CONST_22  H5F   C5F  C6F  C1G   180.00   0.0  0
 70B  CONST_23  H4A   C4A  C3A  C2A   180.00   0.0  0
 70B  CONST_24  H6F   C6F  C1G  C2F   180.00   0.0  0
 70B  CONST_25  H7A   C7A  C2A  C3A   180.00   0.0  0
 70B  CONST_26  H5A   C5A  C4A  C3A   180.00   0.0  0
 70B  CONST_27  H1G   C1G  C2F  C3F   180.00   0.0  0
 70B  CONST_28  H3A   C3A  C4A  C5A   180.00   0.0  0
 70B  CONST_29  C3C   NA   C1A  C2A   180.00   0.0  0
 70B  CONST_30  C4F   C1F  N1E  C4D   180.00   0.0  0
 70B  CONST_31  C3C   NA   C1A  OA      0.00   0.0  0
 70B  CONST_32  C4D   N1E  C1F  O1G     0.00   0.0  0
 70B  CONST_33  HA    NA   C1A  C2A     0.00   0.0  0
 70B  CONST_34  H1E   N1E  C1F  C4F     0.00   0.0  0
 70B  Var_01    C3A   C2A  C1A  NA    -32.04  30.0  2
 70B  Var_02    C5A   C6A  O1A  C1B     0.61  30.0  2
 70B  Var_03    C3F   C2F  O1H  C1H  -178.55  30.0  2
 70B  Var_04    C3F   C4F  C1F  N1E   153.26  30.0  2
 70B  Var_05    H1H1  C1H  O1H  C2F   -63.00  30.0  3
 70B  Var_06    H1B1  C1B  O1A  C6A   -61.90  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
 70B  chir_01  C1C  S1C  C2C  O5C  negativ
 70B  chir_02  C1D  O1D  C1E  C5D  positiv
 70B  chir_03  C2C  O4K  C1C  C3C  negativ
 70B  chir_04  C2D  S1C  O1D  C3D  positiv
 70B  chir_05  C3C  NA   C2C  C4C  positiv
 70B  chir_06  C3D  O1E  C2D  C4D  negativ
 70B  chir_07  C4C  O4C  C3C  C5C  positiv
 70B  chir_08  C4D  N1E  C3D  C5D  positiv
 70B  chir_09  C5C  O5C  C4C  C6C  negativ
 70B  chir_10  C5D  C1D  O2D  C4D  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
 70B  plan-1  C1G  0.020
 70B  plan-1  C2F  0.020
 70B  plan-1  C3F  0.020
 70B  plan-1  C4F  0.020
 70B  plan-1  C5F  0.020
 70B  plan-1  C6F  0.020
 70B  plan-1  H6F  0.020
 70B  plan-1  H3F  0.020
 70B  plan-1  H5F  0.020
 70B  plan-1  C1F  0.020
 70B  plan-1  H1G  0.020
 70B  plan-1  O1H  0.020
 70B  plan-2  C1A  0.020
 70B  plan-2  C2A  0.020
 70B  plan-2  C3A  0.020
 70B  plan-2  C4A  0.020
 70B  plan-2  C5A  0.020
 70B  plan-2  C6A  0.020
 70B  plan-2  C7A  0.020
 70B  plan-2  H3A  0.020
 70B  plan-2  H7A  0.020
 70B  plan-2  H4A  0.020
 70B  plan-2  H5A  0.020
 70B  plan-2  O1A  0.020
 70B  plan-3  NA   0.020
 70B  plan-3  OA   0.020
 70B  plan-3  C1A  0.020
 70B  plan-3  C2A  0.020
 70B  plan-3  C3C  0.020
 70B  plan-3  HA   0.020
 70B  plan-4  N1E  0.020
 70B  plan-4  O1G  0.020
 70B  plan-4  C4D  0.020
 70B  plan-4  C4F  0.020
 70B  plan-4  H1E  0.020
 70B  plan-4  C1F  0.020

