# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 08:31:46 2020
#   Inital geometry file: a 264 line input string
#   Ligand name: 11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCc2ccc(F)cc2
#
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
 7DW  7DW  11-(4-fluorophenyl)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]undecanamide  ligand  124  52  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7DW
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
 7DW  C18  C  CH3   0  -0.662  -18.6090  -7.9048  -0.1991
 7DW  C17  C  CH2   0  -0.419  -17.8827  -6.6017  -0.5021
 7DW  C16  C  CH2   0  -0.406  -16.3920  -6.6680  -0.1935
 7DW  C15  C  CH2   0  -0.411  -15.6562  -5.3675  -0.4892
 7DW  C14  C  CH2   0  -0.412  -14.1667  -5.4321  -0.1758
 7DW  C13  C  CH2   0  -0.412  -13.4335  -4.1286  -0.4654
 7DW  C12  C  CH2   0  -0.412  -11.9466  -4.1865  -0.1389
 7DW  C11  C  CH2   0  -0.412  -11.2172  -2.8788  -0.4192
 7DW  C10  C  CH2   0  -0.412   -9.7366  -2.9252  -0.0642
 7DW  C9   C  CH2   0  -0.412   -9.0122  -1.6113  -0.3290
 7DW  C8   C  CH2   0  -0.412   -7.5468  -1.6361   0.0861
 7DW  C7   C  CH2   0  -0.414   -6.8302  -0.3134  -0.1552
 7DW  C6   C  CH2   0  -0.410   -5.4034  -0.2964   0.3789
 7DW  C5   C  CH2   0  -0.447   -4.7096   1.0422   0.1513
 7DW  C4   C  CH1   0   0.011   -3.3805   1.1654   0.8920
 7DW  O4   O  OH1   0  -0.655   -2.5001   0.1177   0.5555
 7DW  C3   C  CH1   0   0.040   -2.7460   2.5588   0.7042
 7DW  O3   O  OH1   0  -0.658   -3.6528   3.5547   1.1161
 7DW  C2   C  CH1   0  -0.191   -1.3986   2.7081   1.4435
 7DW  C1   C  CH2   0  -0.129   -0.9613   4.1572   1.6082
 7DW  O1A  O  O2    0  -0.496   -0.7776   4.7000   0.3174
 7DW  C1A  C  CH1   0   0.258   -0.0951   5.9071   0.2697
 7DW  O6A  O  O2    0  -0.502    1.2474   5.7859   0.6539
 7DW  C5A  C  CH1   0  -0.005    2.0315   4.9331  -0.1648
 7DW  C6A  C  CH2   0  -0.158    3.4225   4.8638   0.4282
 7DW  O5A  O  OH1   0  -0.661    3.3463   4.2107   1.6742
 7DW  C4A  C  CH1   0  -0.006    2.0403   5.4040  -1.6130
 7DW  O4A  O  OH1   0  -0.673    2.7435   6.6195  -1.6982
 7DW  C3A  C  CH1   0   0.004    0.6018   5.5521  -2.1044
 7DW  O3A  O  OH1   0  -0.678    0.6524   6.0792  -3.4096
 7DW  C2A  C  CH1   0  -0.014   -0.1827   6.4520  -1.1587
 7DW  O2A  O  OH1   0  -0.668   -1.5043   6.5274  -1.6302
 7DW  N2   N  NH1   0  -0.626   -0.3479   1.9854   0.7636
 7DW  CAA  C  C     0   0.573    0.4648   1.0930   1.3504
 7DW  OAA  O  O     0  -0.508    0.3706   0.7756   2.5291
 7DW  CAB  C  CH2   0  -0.578    1.5240   0.4942   0.4504
 7DW  CAC  C  CH2   0  -0.426    2.8939   0.4703   1.1190
 7DW  CAD  C  CH2   0  -0.415    3.9533  -0.2188   0.2699
 7DW  CAE  C  CH2   0  -0.412    5.2964  -0.3129   0.9823
 7DW  CAF  C  CH2   0  -0.413    6.3621  -1.0563   0.1881
 7DW  CAG  C  CH2   0  -0.412    7.6728  -1.2018   0.9510
 7DW  CAH  C  CH2   0  -0.414    8.7436  -1.9703   0.1877
 7DW  CAI  C  CH2   0  -0.417   10.0324  -2.1366   0.9830
 7DW  CAJ  C  CH2   0  -0.411   11.1125  -2.9023   0.2313
 7DW  CAK  C  CH2   0  -0.505   12.3952  -3.0595   1.0501
 7DW  CBC  C  CR6   0   0.130   13.4736  -3.7881   0.2988
 7DW  CBB  C  CR16  0  -0.302   13.6861  -5.1524   0.4785
 7DW  CBA  C  CR16  0  -0.396   14.6585  -5.8357  -0.2408
 7DW  CBF  C  CR6   0   0.504   15.4206  -5.1320  -1.1517
 7DW  F1   F  F     0  -0.320   16.3697  -5.7814  -1.8500
 7DW  CBE  C  CR16  0  -0.395   15.2417  -3.7785  -1.3637
 7DW  CBD  C  CR16  0  -0.293   14.2654  -3.1176  -0.6321
 7DW  H1   H  HCH3  0   0.225  -19.6713  -7.8384  -0.4372
 7DW  H2   H  HCH3  0   0.215  -18.1916  -8.7317  -0.7769
 7DW  H3   H  HCH3  0   0.215  -18.5233  -8.1675   0.8572
 7DW  H4   H  HCH2  0   0.210  -18.0214  -6.3401  -1.5557
 7DW  H5   H  HCH2  0   0.210  -18.3339  -5.7868   0.0727
 7DW  H6   H  HCH2  0   0.205  -16.2535  -6.9328   0.8609
 7DW  H7   H  HCH2  0   0.205  -15.9383  -7.4824  -0.7696
 7DW  H8   H  HCH2  0   0.206  -15.7932  -5.1037  -1.5439
 7DW  H9   H  HCH2  0   0.206  -16.1125  -4.5539   0.0859
 7DW  H10  H  HCH2  0   0.206  -14.0306  -5.6986   0.8783
 7DW  H11  H  HCH2  0   0.206  -13.7085  -6.2434  -0.7525
 7DW  H12  H  HCH2  0   0.206  -13.5630  -3.8650  -1.5211
 7DW  H13  H  HCH2  0   0.206  -13.8979  -3.3170   0.1061
 7DW  H14  H  HCH2  0   0.206  -11.8192  -4.4535   0.9163
 7DW  H15  H  HCH2  0   0.206  -11.4791  -4.9949  -0.7121
 7DW  H16  H  HCH2  0   0.206  -11.3300  -2.6187  -1.4777
 7DW  H17  H  HCH2  0   0.206  -11.6973  -2.0693   0.1421
 7DW  H18  H  HCH2  0   0.205   -9.6285  -3.1901   0.9937
 7DW  H19  H  HCH2  0   0.207   -9.2510  -3.7303  -0.6268
 7DW  H20  H  HCH2  0   0.207   -9.0880  -1.3610  -1.3931
 7DW  H21  H  HCH2  0   0.205   -9.5226  -0.8034   0.2073
 7DW  H22  H  HCH2  0   0.205   -7.4805  -1.8915   1.1499
 7DW  H23  H  HCH2  0   0.207   -7.0272  -2.4384  -0.4489
 7DW  H24  H  HCH2  0   0.208   -6.8268  -0.0887  -1.2276
 7DW  H25  H  HCH2  0   0.205   -7.3970   0.4952   0.3198
 7DW  H26  H  HCH2  0   0.207   -5.4263  -0.5125   1.4533
 7DW  H27  H  HCH2  0   0.213   -4.8295  -1.1052  -0.0811
 7DW  H28  H  HCH2  0   0.216   -4.5457   1.2028  -0.9218
 7DW  H29  H  HCH2  0   0.223   -5.3741   1.8449   0.4783
 7DW  H30  H  HCH1  0   0.218   -3.5727   1.0378   1.9669
 7DW  H31  H  HOH1  0   0.439   -2.2949   0.1798  -0.3835
 7DW  H32  H  HCH1  0   0.230   -2.5820   2.7340  -0.3663
 7DW  H33  H  HOH1  0   0.446   -3.9048   3.3828   2.0305
 7DW  H34  H  HCH1  0   0.265   -1.4995   2.2844   2.4463
 7DW  H35  H  HCH2  0   0.219   -1.6963   4.7386   2.1751
 7DW  H36  H  HCH2  0   0.228   -0.0273   4.1625   2.1803
 7DW  H37  H  HCH1  0   0.229   -0.5280   6.6284   0.9778
 7DW  H38  H  HCH1  0   0.217    1.6256   3.9123  -0.1573
 7DW  H39  H  HCH2  0   0.203    4.0607   4.3152  -0.2763
 7DW  H40  H  HCH2  0   0.208    3.8398   5.8727   0.5270
 7DW  H41  H  HOH1  0   0.455    4.2411   4.1096   2.0103
 7DW  H42  H  HCH1  0   0.231    2.5306   4.6231  -2.2147
 7DW  H43  H  HOH1  0   0.451    2.6168   6.9702  -2.5866
 7DW  H44  H  HCH1  0   0.218    0.1392   4.5547  -2.1075
 7DW  H45  H  HOH1  0   0.454   -0.2405   6.3278  -3.6724
 7DW  H46  H  HCH1  0   0.228    0.2884   7.4430  -1.1490
 7DW  H47  H  HOH1  0   0.458   -1.9293   7.2995  -1.2449
 7DW  H48  H  HNH1  0   0.390   -0.1855   2.2166  -0.2030
 7DW  H49  H  HCH2  0   0.262    1.2128  -0.5279   0.2097
 7DW  H50  H  HCH2  0   0.237    1.5808   1.0280  -0.5019
 7DW  H51  H  HCH2  0   0.229    3.2057   1.4955   1.3420
 7DW  H52  H  HCH2  0   0.220    2.8131  -0.0453   2.0789
 7DW  H53  H  HCH2  0   0.209    3.6094  -1.2262   0.0096
 7DW  H54  H  HCH2  0   0.210    4.0761   0.3141  -0.6793
 7DW  H55  H  HCH2  0   0.208    5.6558   0.6941   1.2220
 7DW  H56  H  HCH2  0   0.206    5.1520  -0.8160   1.9453
 7DW  H57  H  HCH2  0   0.207    5.9861  -2.0503  -0.0791
 7DW  H58  H  HCH2  0   0.207    6.5454  -0.5382  -0.7598
 7DW  H59  H  HCH2  0   0.208    8.0557  -0.2087   1.2118
 7DW  H60  H  HCH2  0   0.206    7.4769  -1.7071   1.9036
 7DW  H61  H  HCH2  0   0.208    8.3559  -2.9574  -0.0878
 7DW  H62  H  HCH2  0   0.208    8.9612  -1.4570  -0.7554
 7DW  H63  H  HCH2  0   0.211   10.4176  -1.1494   1.2622
 7DW  H64  H  HCH2  0   0.211    9.8111  -2.6509   1.9249
 7DW  H65  H  HCH2  0   0.220   10.7377  -3.8920  -0.0493
 7DW  H66  H  HCH2  0   0.219   11.3433  -2.3863  -0.7064
 7DW  H67  H  HCH2  0   0.237   12.7556  -2.0685   1.3406
 7DW  H68  H  HCH2  0   0.238   12.1653  -3.5902   1.9779
 7DW  H69  H  HCR6  0   0.256   13.0864  -5.6986   1.1967
 7DW  H70  H  HCR6  0   0.276   14.8214  -6.8949  -0.0894
 7DW  H71  H  HCR6  0   0.276   15.8536  -3.2480  -2.0816
 7DW  H72  H  HCR6  0   0.257   14.1216  -2.0552  -0.7902

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
 7DW  CBA  CBB  aromatic  1.389  0.020  1.389
 7DW  CBA  CBF  aromatic  1.380  0.020  1.380
 7DW  CBB  CBC  aromatic  1.392  0.020  1.392
 7DW  CAJ  CAK  single    1.530  0.020  1.530
 7DW  CAJ  CAI  single    1.523  0.020  1.523
 7DW  F1   CBF  single    1.345  0.020  1.345
 7DW  CBF  CBE  aromatic  1.382  0.020  1.382
 7DW  CAH  CAI  single    1.523  0.020  1.523
 7DW  CAH  CAG  single    1.523  0.020  1.523
 7DW  CBC  CAK  single    1.503  0.020  1.503
 7DW  CBC  CBD  aromatic  1.394  0.020  1.394
 7DW  CAF  CAG  single    1.524  0.020  1.524
 7DW  CAF  CAE  single    1.523  0.020  1.523
 7DW  CBE  CBD  aromatic  1.388  0.020  1.388
 7DW  CAD  CAE  single    1.523  0.020  1.523
 7DW  CAD  CAC  single    1.523  0.020  1.523
 7DW  CAC  CAB  single    1.525  0.020  1.525
 7DW  CAB  CAA  single    1.513  0.020  1.513
 7DW  C10  C11  single    1.523  0.020  1.523
 7DW  C10  C9   single    1.524  0.020  1.524
 7DW  CAA  OAA  double    1.224  0.020  1.224
 7DW  CAA  N2   single    1.342  0.020  1.342
 7DW  C8   C7   single    1.524  0.020  1.524
 7DW  C8   C9   single    1.523  0.020  1.523
 7DW  C7   C6   single    1.524  0.020  1.524
 7DW  C11  C12  single    1.523  0.020  1.523
 7DW  N2   C2   single    1.445  0.020  1.445
 7DW  O5A  C6A  single    1.409  0.020  1.409
 7DW  C12  C13  single    1.523  0.020  1.523
 7DW  C6A  C5A  single    1.514  0.020  1.514
 7DW  C13  C14  single    1.523  0.020  1.523
 7DW  C4A  C5A  single    1.523  0.020  1.523
 7DW  C4A  C3A  single    1.527  0.020  1.527
 7DW  C4A  O4A  single    1.407  0.020  1.407
 7DW  C5A  O6A  single    1.419  0.020  1.419
 7DW  C5   C6   single    1.525  0.020  1.525
 7DW  C5   C4   single    1.527  0.020  1.527
 7DW  O3A  C3A  single    1.408  0.020  1.408
 7DW  C3A  C2A  single    1.523  0.020  1.523
 7DW  C4   O4   single    1.409  0.020  1.409
 7DW  C4   C3   single    1.543  0.020  1.543
 7DW  C2   C1   single    1.523  0.020  1.523
 7DW  C2   C3   single    1.544  0.020  1.544
 7DW  C14  C15  single    1.523  0.020  1.523
 7DW  O1A  C1   single    1.412  0.020  1.412
 7DW  O1A  C1A  single    1.387  0.020  1.387
 7DW  O6A  C1A  single    1.402  0.020  1.402
 7DW  C3   O3   single    1.409  0.020  1.409
 7DW  C2A  C1A  single    1.531  0.020  1.531
 7DW  C2A  O2A  single    1.405  0.020  1.405
 7DW  C15  C16  single    1.523  0.020  1.523
 7DW  C16  C17  single    1.524  0.020  1.524
 7DW  C17  C18  single    1.522  0.020  1.522
 7DW  C18  H1   single    0.970  0.020  1.090
 7DW  C18  H2   single    0.970  0.020  1.090
 7DW  C18  H3   single    0.970  0.020  1.090
 7DW  C17  H4   single    0.970  0.020  1.090
 7DW  C17  H5   single    0.970  0.020  1.090
 7DW  C16  H6   single    0.970  0.020  1.090
 7DW  C16  H7   single    0.970  0.020  1.090
 7DW  C15  H8   single    0.970  0.020  1.090
 7DW  C15  H9   single    0.970  0.020  1.090
 7DW  C14  H10  single    0.970  0.020  1.090
 7DW  C14  H11  single    0.970  0.020  1.090
 7DW  C13  H12  single    0.970  0.020  1.090
 7DW  C13  H13  single    0.970  0.020  1.090
 7DW  C12  H14  single    0.970  0.020  1.090
 7DW  C12  H15  single    0.970  0.020  1.090
 7DW  C11  H16  single    0.970  0.020  1.090
 7DW  C11  H17  single    0.970  0.020  1.090
 7DW  C10  H18  single    0.970  0.020  1.090
 7DW  C10  H19  single    0.970  0.020  1.090
 7DW  C9   H20  single    0.970  0.020  1.090
 7DW  C9   H21  single    0.970  0.020  1.090
 7DW  C8   H22  single    0.970  0.020  1.090
 7DW  C8   H23  single    0.970  0.020  1.090
 7DW  C7   H24  single    0.970  0.020  1.090
 7DW  C7   H25  single    0.970  0.020  1.090
 7DW  C6   H26  single    0.970  0.020  1.090
 7DW  C6   H27  single    0.970  0.020  1.090
 7DW  C5   H28  single    0.970  0.020  1.090
 7DW  C5   H29  single    0.970  0.020  1.090
 7DW  C4   H30  single    0.970  0.020  1.090
 7DW  O4   H31  single    0.850  0.020  0.980
 7DW  C3   H32  single    0.970  0.020  1.090
 7DW  O3   H33  single    0.850  0.020  0.980
 7DW  C2   H34  single    0.970  0.020  1.090
 7DW  C1   H35  single    0.970  0.020  1.090
 7DW  C1   H36  single    0.970  0.020  1.090
 7DW  C1A  H37  single    0.970  0.020  1.090
 7DW  C5A  H38  single    0.970  0.020  1.090
 7DW  C6A  H39  single    0.970  0.020  1.090
 7DW  C6A  H40  single    0.970  0.020  1.090
 7DW  O5A  H41  single    0.850  0.020  0.980
 7DW  C4A  H42  single    0.970  0.020  1.090
 7DW  O4A  H43  single    0.850  0.020  0.980
 7DW  C3A  H44  single    0.970  0.020  1.090
 7DW  O3A  H45  single    0.850  0.020  0.980
 7DW  C2A  H46  single    0.970  0.020  1.090
 7DW  O2A  H47  single    0.850  0.020  0.980
 7DW  N2   H48  single    0.860  0.020  1.020
 7DW  CAB  H49  single    0.970  0.020  1.090
 7DW  CAB  H50  single    0.970  0.020  1.090
 7DW  CAC  H51  single    0.970  0.020  1.090
 7DW  CAC  H52  single    0.970  0.020  1.090
 7DW  CAD  H53  single    0.970  0.020  1.090
 7DW  CAD  H54  single    0.970  0.020  1.090
 7DW  CAE  H55  single    0.970  0.020  1.090
 7DW  CAE  H56  single    0.970  0.020  1.090
 7DW  CAF  H57  single    0.970  0.020  1.090
 7DW  CAF  H58  single    0.970  0.020  1.090
 7DW  CAG  H59  single    0.970  0.020  1.090
 7DW  CAG  H60  single    0.970  0.020  1.090
 7DW  CAH  H61  single    0.970  0.020  1.090
 7DW  CAH  H62  single    0.970  0.020  1.090
 7DW  CAI  H63  single    0.970  0.020  1.090
 7DW  CAI  H64  single    0.970  0.020  1.090
 7DW  CAJ  H65  single    0.970  0.020  1.090
 7DW  CAJ  H66  single    0.970  0.020  1.090
 7DW  CAK  H67  single    0.970  0.020  1.090
 7DW  CAK  H68  single    0.970  0.020  1.090
 7DW  CBB  H69  single    0.930  0.020  1.080
 7DW  CBA  H70  single    0.930  0.020  1.080
 7DW  CBE  H71  single    0.930  0.020  1.080
 7DW  CBD  H72  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
 7DW  H3   C18  H2   107.44  3.000
 7DW  H3   C18  H1   107.60  3.000
 7DW  H2   C18  H1   107.63  3.000
 7DW  H3   C18  C17  111.17  3.000
 7DW  H2   C18  C17  111.14  3.000
 7DW  H1   C18  C17  111.66  3.000
 7DW  H5   C17  H4   105.99  3.000
 7DW  H5   C17  C16  109.23  3.000
 7DW  H4   C17  C16  109.23  3.000
 7DW  H5   C17  C18  109.64  3.000
 7DW  H4   C17  C18  109.62  3.000
 7DW  C16  C17  C18  112.90  3.000
 7DW  H7   C16  H6   105.90  3.000
 7DW  H7   C16  C15  109.41  3.000
 7DW  H6   C16  C15  109.39  3.000
 7DW  H7   C16  C17  109.33  3.000
 7DW  H6   C16  C17  109.21  3.000
 7DW  C15  C16  C17  113.34  3.000
 7DW  H9   C15  H8   105.92  3.000
 7DW  H9   C15  C14  109.31  3.000
 7DW  H8   C15  C14  109.29  3.000
 7DW  H9   C15  C16  109.33  3.000
 7DW  H8   C15  C16  109.39  3.000
 7DW  C14  C15  C16  113.34  3.000
 7DW  H11  C14  H10  105.92  3.000
 7DW  H11  C14  C13  109.40  3.000
 7DW  H10  C14  C13  109.35  3.000
 7DW  H11  C14  C15  109.39  3.000
 7DW  H10  C14  C15  109.24  3.000
 7DW  C13  C14  C15  113.28  3.000
 7DW  H13  C13  H12  105.92  3.000
 7DW  H13  C13  C12  109.27  3.000
 7DW  H12  C13  C12  109.33  3.000
 7DW  H13  C13  C14  109.30  3.000
 7DW  H12  C13  C14  109.39  3.000
 7DW  C12  C13  C14  113.36  3.000
 7DW  H15  C12  H14  105.92  3.000
 7DW  H15  C12  C11  109.43  3.000
 7DW  H14  C12  C11  109.31  3.000
 7DW  H15  C12  C13  109.42  3.000
 7DW  H14  C12  C13  109.22  3.000
 7DW  C11  C12  C13  113.28  3.000
 7DW  H17  C11  H16  105.92  3.000
 7DW  H17  C11  C10  109.21  3.000
 7DW  H16  C11  C10  109.41  3.000
 7DW  H17  C11  C12  109.27  3.000
 7DW  H16  C11  C12  109.40  3.000
 7DW  C10  C11  C12  113.35  3.000
 7DW  H19  C10  H18  105.93  3.000
 7DW  H19  C10  C9   109.49  3.000
 7DW  H18  C10  C9   109.23  3.000
 7DW  H19  C10  C11  109.47  3.000
 7DW  H18  C10  C11  109.16  3.000
 7DW  C9   C10  C11  113.29  3.000
 7DW  H21  C9   H20  105.94  3.000
 7DW  H21  C9   C8   109.07  3.000
 7DW  H20  C9   C8   109.57  3.000
 7DW  H21  C9   C10  109.22  3.000
 7DW  H20  C9   C10  109.44  3.000
 7DW  C8   C9   C10  113.33  3.000
 7DW  H23  C8   H22  105.94  3.000
 7DW  H23  C8   C7   109.59  3.000
 7DW  H22  C8   C7   109.13  3.000
 7DW  H23  C8   C9   109.58  3.000
 7DW  H22  C8   C9   109.05  3.000
 7DW  C7   C8   C9   113.28  3.000
 7DW  H25  C7   H24  105.93  3.000
 7DW  H25  C7   C6   108.92  3.000
 7DW  H24  C7   C6   109.75  3.000
 7DW  H25  C7   C8   109.18  3.000
 7DW  H24  C7   C8   109.54  3.000
 7DW  C6   C7   C8   113.24  3.000
 7DW  H27  C6   H26  106.11  3.000
 7DW  H27  C6   C5   110.35  3.000
 7DW  H26  C6   C5   109.20  3.000
 7DW  H27  C6   C7   109.63  3.000
 7DW  H26  C6   C7   108.78  3.000
 7DW  C5   C6   C7   112.55  3.000
 7DW  H29  C5   H28  106.03  3.000
 7DW  H29  C5   C4   108.97  3.000
 7DW  H28  C5   C4   109.43  3.000
 7DW  H29  C5   C6   108.89  3.000
 7DW  H28  C5   C6   110.03  3.000
 7DW  C4   C5   C6   113.24  3.000
 7DW  H30  C4   C3   107.20  3.000
 7DW  H30  C4   O4   104.85  3.000
 7DW  C3   C4   O4   112.67  3.000
 7DW  H30  C4   C5   108.23  3.000
 7DW  C3   C4   C5   111.84  3.000
 7DW  O4   C4   C5   111.60  3.000
 7DW  H31  O4   C4   108.53  3.000
 7DW  H32  C3   C2   108.74  3.000
 7DW  H32  C3   O3   105.58  3.000
 7DW  C2   C3   O3   110.70  3.000
 7DW  H32  C3   C4   108.94  3.000
 7DW  O3   C3   C4   109.77  3.000
 7DW  C2   C3   C4   112.83  3.000
 7DW  H33  O3   C3   108.64  3.000
 7DW  H34  C2   N2   107.75  3.000
 7DW  H34  C2   C1   107.23  3.000
 7DW  N2   C2   C1   108.54  3.000
 7DW  H34  C2   C3   108.73  3.000
 7DW  C1   C2   C3   113.23  3.000
 7DW  N2   C2   C3   111.15  3.000
 7DW  H36  C1   H35  107.42  3.000
 7DW  H36  C1   O1A  111.38  3.000
 7DW  H35  C1   O1A  110.88  3.000
 7DW  H36  C1   C2   107.81  3.000
 7DW  H35  C1   C2   111.62  3.000
 7DW  O1A  C1   C2   107.71  3.000
 7DW  C1A  O1A  C1   115.45  3.000
 7DW  H37  C1A  C2A  110.16  3.000
 7DW  H37  C1A  O6A  104.91  3.000
 7DW  C2A  C1A  O6A  109.95  3.000
 7DW  H37  C1A  O1A  110.79  3.000
 7DW  C2A  C1A  O1A  108.27  3.000
 7DW  O6A  C1A  O1A  112.74  3.000
 7DW  C5A  O6A  C1A  115.03  3.000
 7DW  H38  C5A  C4A  107.22  3.000
 7DW  H38  C5A  C6A  107.12  3.000
 7DW  C4A  C5A  C6A  112.42  3.000
 7DW  H38  C5A  O6A  110.51  3.000
 7DW  C4A  C5A  O6A  111.47  3.000
 7DW  C6A  C5A  O6A  108.02  3.000
 7DW  H40  C6A  H39  107.25  3.000
 7DW  H40  C6A  O5A  111.56  3.000
 7DW  H39  C6A  O5A  111.56  3.000
 7DW  H40  C6A  C5A  110.06  3.000
 7DW  H39  C6A  C5A  107.80  3.000
 7DW  O5A  C6A  C5A  108.54  3.000
 7DW  H41  O5A  C6A  107.92  3.000
 7DW  H42  C4A  C3A  108.20  3.000
 7DW  H42  C4A  O4A  110.92  3.000
 7DW  C3A  C4A  O4A  111.57  3.000
 7DW  H42  C4A  C5A  107.63  3.000
 7DW  O4A  C4A  C5A  109.12  3.000
 7DW  C3A  C4A  C5A  109.30  3.000
 7DW  H43  O4A  C4A  107.73  3.000
 7DW  H44  C3A  C2A  108.72  3.000
 7DW  H44  C3A  O3A  110.61  3.000
 7DW  C2A  C3A  O3A  111.88  3.000
 7DW  H44  C3A  C4A  108.01  3.000
 7DW  C2A  C3A  C4A  110.04  3.000
 7DW  O3A  C3A  C4A  107.49  3.000
 7DW  H45  O3A  C3A  108.43  3.000
 7DW  H46  C2A  O2A  111.00  3.000
 7DW  H46  C2A  C3A  108.54  3.000
 7DW  O2A  C2A  C3A  107.93  3.000
 7DW  H46  C2A  C1A  106.77  3.000
 7DW  O2A  C2A  C1A  112.70  3.000
 7DW  C3A  C2A  C1A  109.84  3.000
 7DW  H47  O2A  C2A  108.92  3.000
 7DW  H48  N2   CAA  118.34  3.000
 7DW  H48  N2   C2   117.01  3.000
 7DW  CAA  N2   C2   124.54  3.000
 7DW  CAB  CAA  OAA  121.59  3.000
 7DW  OAA  CAA  N2   123.15  3.000
 7DW  CAB  CAA  N2   115.26  3.000
 7DW  H50  CAB  H49  106.21  3.000
 7DW  H50  CAB  CAC  110.06  3.000
 7DW  H49  CAB  CAC  109.69  3.000
 7DW  H50  CAB  CAA  111.18  3.000
 7DW  H49  CAB  CAA  107.52  3.000
 7DW  CAC  CAB  CAA  111.98  3.000
 7DW  H52  CAC  H51  106.50  3.000
 7DW  H52  CAC  CAD  109.13  3.000
 7DW  H51  CAC  CAD  109.83  3.000
 7DW  H52  CAC  CAB  109.04  3.000
 7DW  H51  CAC  CAB  109.31  3.000
 7DW  CAD  CAC  CAB  112.82  3.000
 7DW  H54  CAD  H53  106.05  3.000
 7DW  H54  CAD  CAE  109.66  3.000
 7DW  H53  CAD  CAE  109.33  3.000
 7DW  H54  CAD  CAC  109.94  3.000
 7DW  H53  CAD  CAC  109.28  3.000
 7DW  CAE  CAD  CAC  112.38  3.000
 7DW  H56  CAE  H55  105.84  3.000
 7DW  H56  CAE  CAF  109.05  3.000
 7DW  H55  CAE  CAF  109.46  3.000
 7DW  H56  CAE  CAD  108.85  3.000
 7DW  H55  CAE  CAD  109.56  3.000
 7DW  CAF  CAE  CAD  113.78  3.000
 7DW  H58  CAF  H57  105.99  3.000
 7DW  H58  CAF  CAG  109.54  3.000
 7DW  H57  CAF  CAG  109.31  3.000
 7DW  H58  CAF  CAE  109.72  3.000
 7DW  H57  CAF  CAE  109.26  3.000
 7DW  CAG  CAF  CAE  112.80  3.000
 7DW  H60  CAG  H59  105.87  3.000
 7DW  H60  CAG  CAH  109.19  3.000
 7DW  H59  CAG  CAH  109.32  3.000
 7DW  H60  CAG  CAF  109.00  3.000
 7DW  H59  CAG  CAF  109.46  3.000
 7DW  CAH  CAG  CAF  113.71  3.000
 7DW  H62  CAH  H61  106.01  3.000
 7DW  H62  CAH  CAI  109.42  3.000
 7DW  H61  CAH  CAI  109.40  3.000
 7DW  H62  CAH  CAG  109.55  3.000
 7DW  H61  CAH  CAG  109.38  3.000
 7DW  CAI  CAH  CAG  112.84  3.000
 7DW  H64  CAI  H63  105.95  3.000
 7DW  H64  CAI  CAJ  109.37  3.000
 7DW  H63  CAI  CAJ  109.23  3.000
 7DW  H64  CAI  CAH  109.21  3.000
 7DW  H63  CAI  CAH  109.40  3.000
 7DW  CAJ  CAI  CAH  113.41  3.000
 7DW  H66  CAJ  H65  106.18  3.000
 7DW  H66  CAJ  CAK  109.27  3.000
 7DW  H65  CAJ  CAK  109.35  3.000
 7DW  H66  CAJ  CAI  109.59  3.000
 7DW  H65  CAJ  CAI  109.77  3.000
 7DW  CAK  CAJ  CAI  112.47  3.000
 7DW  H68  CAK  H67  106.48  3.000
 7DW  H68  CAK  CBC  109.87  3.000
 7DW  H67  CAK  CBC  109.61  3.000
 7DW  H68  CAK  CAJ  109.14  3.000
 7DW  H67  CAK  CAJ  108.98  3.000
 7DW  CBC  CAK  CAJ  112.58  3.000
 7DW  CBD  CBC  CBB  118.09  3.000
 7DW  CBD  CBC  CAK  120.55  3.000
 7DW  CBB  CBC  CAK  121.34  3.000
 7DW  H69  CBB  CBA  118.86  3.000
 7DW  H69  CBB  CBC  119.68  3.000
 7DW  CBA  CBB  CBC  121.46  3.000
 7DW  H70  CBA  CBF  120.54  3.000
 7DW  H70  CBA  CBB  120.95  3.000
 7DW  CBF  CBA  CBB  118.51  3.000
 7DW  CBE  CBF  F1   118.98  3.000
 7DW  CBE  CBF  CBA  121.95  3.000
 7DW  F1   CBF  CBA  119.07  3.000
 7DW  H71  CBE  CBD  120.94  3.000
 7DW  H71  CBE  CBF  120.58  3.000
 7DW  CBD  CBE  CBF  118.48  3.000
 7DW  H72  CBD  CBE  118.91  3.000
 7DW  H72  CBD  CBC  119.58  3.000
 7DW  CBE  CBD  CBC  121.51  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
 7DW  CONST_01  CBF  CBA  CBB  CBC     0.00   0.0  0
 7DW  CONST_02  CBF  CBE  CBD  CBC     0.00   0.0  0
 7DW  CONST_03  CBE  CBF  CBA  CBB     0.00   0.0  0
 7DW  CONST_04  CBE  CBD  CBC  CBB     0.00   0.0  0
 7DW  CONST_05  CBD  CBC  CBB  CBA     0.00   0.0  0
 7DW  CONST_06  CBD  CBE  CBF  CBA     0.00   0.0  0
 7DW  CONST_07  CBA  CBB  CBC  CAK   180.00   0.0  0
 7DW  CONST_08  CBE  CBD  CBC  CAK   180.00   0.0  0
 7DW  CONST_09  F1   CBF  CBA  CBB   180.00   0.0  0
 7DW  CONST_10  CBD  CBE  CBF  F1    180.00   0.0  0
 7DW  CONST_11  H70  CBA  CBB  CBC   180.00   0.0  0
 7DW  CONST_12  H71  CBE  CBD  CBC   180.00   0.0  0
 7DW  CONST_13  H72  CBD  CBC  CBB   180.00   0.0  0
 7DW  CONST_14  H69  CBB  CBA  CBF   180.00   0.0  0
 7DW  CONST_15  CAB  CAA  N2   C2    180.00   0.0  0
 7DW  CONST_16  OAA  CAA  N2   C2      0.00   0.0  0
 7DW  CONST_17  H48  N2   CAA  OAA   180.00   0.0  0
 7DW  Var_01    CBB  CBC  CAK  CAJ   -97.14  30.0  2
 7DW  Var_02    CBC  CAK  CAJ  CAI  -178.71  30.0  3
 7DW  Var_03    H35  C1   O1A  C1A    71.55  30.0  3
 7DW  Var_04    C15  C16  C17  C18  -179.82  30.0  1
 7DW  Var_05    C14  C15  C16  C17   179.79  30.0  1
 7DW  Var_06    C13  C14  C15  C16  -179.71  30.0  1
 7DW  Var_07    C12  C13  C14  C15   179.39  30.0  1
 7DW  Var_08    C11  C12  C13  C14  -179.56  30.0  1
 7DW  Var_09    C10  C11  C12  C13   178.72  30.0  1
 7DW  Var_10    C9   C10  C11  C12  -179.29  30.0  1
 7DW  Var_11    C8   C9   C10  C11   177.31  30.0  3
 7DW  Var_12    C7   C8   C9   C10  -178.93  30.0  1
 7DW  Var_13    C6   C7   C8   C9    174.60  30.0  3
 7DW  Var_14    C5   C6   C7   C8   -178.98  30.0  3
 7DW  Var_15    C4   C5   C6   C7    169.74  30.0  2
 7DW  Var_16    CAC  CAB  CAA  N2    134.38  30.0  1
 7DW  Var_17    CAD  CAC  CAB  CAA   175.88  30.0  1
 7DW  Var_18    CAE  CAD  CAC  CAB  -176.49  30.0  1
 7DW  Var_19    CAF  CAE  CAD  CAC   177.23  30.0  3
 7DW  Var_20    CAG  CAF  CAE  CAD  -176.95  30.0  1
 7DW  Var_21    CAH  CAG  CAF  CAE   178.69  30.0  3
 7DW  Var_22    CAI  CAH  CAG  CAF  -178.45  30.0  1
 7DW  Var_23    CAJ  CAI  CAH  CAG  -179.95  30.0  3
 7DW  Var_24    CAK  CAJ  CAI  CAH  -179.87  30.0  1
 7DW  Var_25    H1   C18  C17  C16  -179.38  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
 7DW  chir_01  C4   C5   O4   C3   negativ
 7DW  chir_02  C3   O3   C4   C2   positiv
 7DW  chir_03  C2   N2   C3   C1   positiv
 7DW  chir_04  C1A  O1A  O6A  C2A  negativ
 7DW  chir_05  C5A  O6A  C6A  C4A  positiv
 7DW  chir_06  C4A  O4A  C5A  C3A  negativ
 7DW  chir_07  C3A  O3A  C2A  C4A  positiv
 7DW  chir_08  C2A  O2A  C3A  C1A  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
 7DW  plan-1  CAK  0.020
 7DW  plan-1  CBC  0.020
 7DW  plan-1  CBB  0.020
 7DW  plan-1  CBA  0.020
 7DW  plan-1  CBF  0.020
 7DW  plan-1  F1   0.020
 7DW  plan-1  CBE  0.020
 7DW  plan-1  CBD  0.020
 7DW  plan-1  H69  0.020
 7DW  plan-1  H70  0.020
 7DW  plan-1  H71  0.020
 7DW  plan-1  H72  0.020
 7DW  plan-2  C2   0.020
 7DW  plan-2  N2   0.020
 7DW  plan-2  CAA  0.020
 7DW  plan-2  OAA  0.020
 7DW  plan-2  CAB  0.020
 7DW  plan-2  H48  0.020

