# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 18:00:03 2020
#   Inital geometry file: a 253 line input string
#   Ligand name: (1S)-2-(alpha-L-allopyranosyloxy)-1-[(tridecanoyloxy)methyl]ethyl hexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)COC(=O)CCCCCCCCCCCC
#
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
 MGE  MGE  '(1S)-2-(alpha-L-allopyranosyloxy)-1-[(tridecanoyloxy)methyl]ethyl hexadecanoate'  ligand  120  48  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MGE
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
 MGE  C1A   C  C     0   0.611   -4.4513  -2.1172  -2.4952
 MGE  C2A   C  CH2   0  -0.583   -4.9623  -1.1462  -1.4669
 MGE  C3A   C  CH2   0  -0.418   -6.3214  -0.5515  -1.7966
 MGE  C4A   C  CH2   0  -0.415   -6.7555   0.4699  -0.7527
 MGE  C5A   C  CH2   0  -0.413   -8.1188   1.0815  -1.0486
 MGE  C6A   C  CH2   0  -0.412   -8.5366   2.1310  -0.0268
 MGE  C7A   C  CH2   0  -0.412   -9.9007   2.7454  -0.3157
 MGE  C8A   C  CH2   0  -0.412  -10.3057   3.8106   0.6954
 MGE  C9A   C  CH2   0  -0.411  -11.6692   4.4271   0.4087
 MGE  CAA   C  CH2   0  -0.411  -12.0665   5.5026   1.4119
 MGE  CBA   C  CH2   0  -0.406  -13.4290   6.1207   1.1247
 MGE  CCA   C  CH2   0  -0.419  -13.8232   7.2045   2.1205
 MGE  CDA   C  CH3   0  -0.662  -15.1859   7.8139   1.8215
 MGE  O1A   O  O     0  -0.451   -4.9756  -2.3644  -3.5518
 MGE  C2B   C  CH2   0  -0.588    1.4133  -1.9004  -1.5239
 MGE  C3B   C  CH2   0  -0.415    2.9098  -1.8545  -1.7803
 MGE  C4B   C  CH2   0  -0.415    3.5457  -0.6318  -1.1310
 MGE  C5B   C  CH2   0  -0.412    5.0581  -0.5733  -1.3024
 MGE  C6B   C  CH2   0  -0.411    5.6723   0.6854  -0.7027
 MGE  C7B   C  CH2   0  -0.412    7.1903   0.7394  -0.8182
 MGE  C8B   C  CH2   0  -0.411    7.7843   2.0255  -0.2574
 MGE  C9B   C  CH2   0  -0.412    9.3040   2.0836  -0.3455
 MGE  CAB   C  CH2   0  -0.411    9.8847   3.3850   0.1938
 MGE  CBB   C  CH2   0  -0.411   11.4048   3.4491   0.1167
 MGE  CCB   C  CH2   0  -0.411   11.9772   4.7591   0.6441
 MGE  CDB   C  CH2   0  -0.411   13.4970   4.8296   0.5680
 MGE  CEB   C  CH2   0  -0.406   14.0643   6.1445   1.0882
 MGE  CFB   C  CH2   0  -0.419   15.5836   6.2242   1.0046
 MGE  CGB   C  CH3   0  -0.662   16.1358   7.5434   1.5270
 MGE  O1B   O  O     0  -0.453    1.2519  -3.9443  -2.7906
 MGE  O1G   O  O2    0  -0.457   -3.3103  -2.6741  -2.1009
 MGE  C1G   C  CH2   0  -0.197   -2.6527  -3.5770  -2.9864
 MGE  C2G   C  CH1   0  -0.072   -1.4362  -4.1246  -2.2759
 MGE  O2G   O  O2    0  -0.470   -0.5960  -3.0278  -1.9111
 MGE  C3G   C  CH2   0  -0.151   -1.7928  -4.8942  -1.0164
 MGE  O3G   O  O2    0  -0.495   -0.5898  -5.3641  -0.4547
 MGE  C1D   C  CH1   0   0.258   -0.6825  -5.8351   0.8512
 MGE  C2D   C  CH1   0  -0.034    0.6980  -6.3232   1.3034
 MGE  O2D   O  OH1   0  -0.665    1.2917  -7.2114   0.3918
 MGE  C3D   C  CH1   0  -0.030    1.6669  -5.1617   1.5152
 MGE  O3D   O  OH1   0  -0.652    2.0605  -4.5417   0.3192
 MGE  C4D   C  CH1   0   0.046    1.0146  -4.1212   2.4293
 MGE  O4D   O  OH1   0  -0.666    1.8016  -2.9647   2.5541
 MGE  C5D   C  CH1   0  -0.017   -0.3520  -3.7130   1.8868
 MGE  C6D   C  CH2   0  -0.161   -1.0903  -2.7761   2.8175
 MGE  O6D   O  O2    0  -0.506   -1.1575  -4.8763   1.7473
 MGE  H2A1  H  HCH2  0   0.270   -4.9856  -1.6478  -0.4947
 MGE  H2A2  H  HCH2  0   0.276   -4.2134  -0.3532  -1.3663
 MGE  H3A1  H  HCH2  0   0.225   -6.2900  -0.0727  -2.7787
 MGE  H3A2  H  HCH2  0   0.225   -7.0685  -1.3473  -1.8630
 MGE  H4A1  H  HCH2  0   0.212   -6.7760  -0.0005   0.2365
 MGE  H4A2  H  HCH2  0   0.212   -6.0063   1.2670  -0.6933
 MGE  H5A1  H  HCH2  0   0.208   -8.1043   1.5324  -2.0472
 MGE  H5A2  H  HCH2  0   0.209   -8.8728   0.2875  -1.0860
 MGE  H6A1  H  HCH2  0   0.207   -8.5456   1.6834   0.9734
 MGE  H6A2  H  HCH2  0   0.207   -7.7820   2.9249   0.0046
 MGE  H7A1  H  HCH2  0   0.206   -9.8954   3.1822  -1.3207
 MGE  H7A2  H  HCH2  0   0.207  -10.6586   1.9543  -0.3349
 MGE  H8A1  H  HCH2  0   0.206  -10.3092   3.3754   1.7012
 MGE  H8A2  H  HCH2  0   0.206   -9.5473   4.6012   0.7117
 MGE  H9A1  H  HCH2  0   0.206  -11.6678   4.8548  -0.6003
 MGE  H9A2  H  HCH2  0   0.206  -12.4297   3.6383   0.4007
 MGE  H101  H  HCH2  0   0.206  -12.0675   5.0762   2.4215
 MGE  H102  H  HCH2  0   0.206  -11.3055   6.2910   1.4184
 MGE  H111  H  HCH2  0   0.205  -13.4299   6.5413   0.1126
 MGE  H112  H  HCH2  0   0.206  -14.1923   5.3343   1.1245
 MGE  H121  H  HCH2  0   0.209  -13.8224   6.7846   3.1314
 MGE  H122  H  HCH2  0   0.210  -13.0620   7.9910   2.1195
 MGE  H131  H  HCH3  0   0.215  -15.2063   8.2607   0.8255
 MGE  H132  H  HCH3  0   0.216  -15.9726   7.0580   1.8579
 MGE  H133  H  HCH3  0   0.225  -15.4445   8.5942   2.5384
 MGE  H2B1  H  HCH2  0   0.276    1.2275  -1.9349  -0.4466
 MGE  H2B2  H  HCH2  0   0.265    0.9302  -0.9862  -1.8841
 MGE  H3B1  H  HCH2  0   0.218    3.1102  -1.8415  -2.8551
 MGE  H3B2  H  HCH2  0   0.225    3.3743  -2.7603  -1.3836
 MGE  H4B1  H  HCH2  0   0.209    3.3052  -0.6235  -0.0619
 MGE  H4B2  H  HCH2  0   0.210    3.0973   0.2765  -1.5487
 MGE  H5B1  H  HCH2  0   0.207    5.3089  -0.6266  -2.3678
 MGE  H5B2  H  HCH2  0   0.208    5.5105  -1.4575  -0.8402
 MGE  H6B1  H  HCH2  0   0.206    5.3887   0.7599   0.3533
 MGE  H6B2  H  HCH2  0   0.207    5.2396   1.5649  -1.1927
 MGE  H7B1  H  HCH2  0   0.206    7.4802   0.6347  -1.8700
 MGE  H7B2  H  HCH2  0   0.206    7.6260  -0.1210  -0.2982
 MGE  H8B1  H  HCH2  0   0.205    7.4787   2.1402   0.7889
 MGE  H8B2  H  HCH2  0   0.206    7.3570   2.8822  -0.7908
 MGE  H9B1  H  HCH2  0   0.205    9.6131   1.9537  -1.3890
 MGE  H9B2  H  HCH2  0   0.206    9.7333   1.2380   0.2035
 MGE  H201  H  HCH2  0   0.205    9.5692   3.5189   1.2348
 MGE  H202  H  HCH2  0   0.206    9.4574   4.2282  -0.3607
 MGE  H211  H  HCH2  0   0.205   11.7215   3.3075  -0.9228
 MGE  H212  H  HCH2  0   0.206   11.8338   2.6122   0.6791
 MGE  H221  H  HCH2  0   0.206   11.6592   4.9011   1.6832
 MGE  H222  H  HCH2  0   0.206   11.5465   5.5948   0.0810
 MGE  H231  H  HCH2  0   0.205   13.8146   4.6840  -0.4707
 MGE  H232  H  HCH2  0   0.206   13.9290   3.9974   1.1352
 MGE  H241  H  HCH2  0   0.205   13.7516   6.2887   2.1288
 MGE  H242  H  HCH2  0   0.205   13.6266   6.9763   0.5248
 MGE  H251  H  HCH2  0   0.209   15.8962   6.0819  -0.0348
 MGE  H252  H  HCH2  0   0.210   16.0209   5.3938   1.5677
 MGE  H261  H  HCH3  0   0.215   15.7218   8.3892   0.9746
 MGE  H262  H  HCH3  0   0.216   15.8867   7.6858   2.5803
 MGE  H263  H  HCH3  0   0.225   17.2218   7.5894   1.4366
 MGE  H1G1  H  HCH2  0   0.263   -2.3556  -3.0625  -3.9032
 MGE  H1G2  H  HCH2  0   0.252   -3.3100  -4.4053  -3.2625
 MGE  H2G   H  HCH1  0   0.271   -0.9206  -4.7848  -2.9779
 MGE  H3G1  H  HCH2  0   0.236   -2.3323  -4.2465  -0.3197
 MGE  H3G2  H  HCH2  0   0.226   -2.4566  -5.7274  -1.2831
 MGE  H1D   H  HCH1  0   0.233   -1.4103  -6.6583   0.9117
 MGE  H2D   H  HCH1  0   0.235    0.5437  -6.7991   2.2823
 MGE  H4    H  HOH1  0   0.460    0.6915  -7.9455   0.2261
 MGE  H3D   H  HCH1  0   0.225    2.5498  -5.5651   2.0390
 MGE  H3    H  HOH1  0   0.447    2.0037  -5.1813  -0.3972
 MGE  H4D   H  HCH1  0   0.212    0.8583  -4.6012   3.4085
 MGE  H2    H  HOH1  0   0.453    2.6294  -3.2023   2.9838
 MGE  H5D   H  HCH1  0   0.239   -0.2258  -3.2176   0.9168
 MGE  H1    H  HOH1  0   0.454   -2.7222  -1.7390   2.7621
 MGE  H6D1  H  HCH2  0   0.190   -1.2478  -3.2767   3.7839
 MGE  H6D2  H  HCH2  0   0.210   -0.4555  -1.9046   3.0067
 MGE  O5D   O  OH1   0  -0.663   -2.3077  -2.4090   2.2117
 MGE  C1B   C  C     0   0.621    0.7175  -3.0786  -2.1464

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
 MGE  C1A  C2A   single  1.504  0.020  1.504
 MGE  C1A  O1A   double  1.205  0.020  1.205
 MGE  C1A  O1G   single  1.330  0.020  1.330
 MGE  C2A  C3A   single  1.520  0.020  1.520
 MGE  C2A  H2A1  single  0.970  0.020  1.090
 MGE  C2A  H2A2  single  0.970  0.020  1.090
 MGE  C3A  C4A   single  1.524  0.020  1.524
 MGE  C3A  H3A1  single  0.970  0.020  1.090
 MGE  C3A  H3A2  single  0.970  0.020  1.090
 MGE  C4A  C5A   single  1.523  0.020  1.523
 MGE  C4A  H4A1  single  0.970  0.020  1.090
 MGE  C4A  H4A2  single  0.970  0.020  1.090
 MGE  C5A  C6A   single  1.523  0.020  1.523
 MGE  C5A  H5A1  single  0.970  0.020  1.090
 MGE  C5A  H5A2  single  0.970  0.020  1.090
 MGE  C6A  C7A   single  1.524  0.020  1.524
 MGE  C6A  H6A1  single  0.970  0.020  1.090
 MGE  C6A  H6A2  single  0.970  0.020  1.090
 MGE  C7A  C8A   single  1.523  0.020  1.523
 MGE  C7A  H7A1  single  0.970  0.020  1.090
 MGE  C7A  H7A2  single  0.970  0.020  1.090
 MGE  C8A  C9A   single  1.524  0.020  1.524
 MGE  C8A  H8A1  single  0.970  0.020  1.090
 MGE  C8A  H8A2  single  0.970  0.020  1.090
 MGE  C9A  CAA   single  1.523  0.020  1.523
 MGE  C9A  H9A1  single  0.970  0.020  1.090
 MGE  C9A  H9A2  single  0.970  0.020  1.090
 MGE  CAA  CBA   single  1.523  0.020  1.523
 MGE  CAA  H101  single  0.970  0.020  1.090
 MGE  CAA  H102  single  0.970  0.020  1.090
 MGE  CBA  CCA   single  1.524  0.020  1.524
 MGE  CBA  H111  single  0.970  0.020  1.090
 MGE  CBA  H112  single  0.970  0.020  1.090
 MGE  CCA  CDA   single  1.522  0.020  1.522
 MGE  CCA  H121  single  0.970  0.020  1.090
 MGE  CCA  H122  single  0.970  0.020  1.090
 MGE  CDA  H131  single  0.970  0.020  1.090
 MGE  CDA  H132  single  0.970  0.020  1.090
 MGE  CDA  H133  single  0.970  0.020  1.090
 MGE  C1B  C2B   single  1.503  0.020  1.503
 MGE  C1B  O1B   double  1.204  0.020  1.204
 MGE  C1B  O2G   single  1.335  0.020  1.335
 MGE  C2B  C3B   single  1.519  0.020  1.519
 MGE  C2B  H2B1  single  0.970  0.020  1.090
 MGE  C2B  H2B2  single  0.970  0.020  1.090
 MGE  C3B  C4B   single  1.523  0.020  1.523
 MGE  C3B  H3B1  single  0.970  0.020  1.090
 MGE  C3B  H3B2  single  0.970  0.020  1.090
 MGE  C4B  C5B   single  1.523  0.020  1.523
 MGE  C4B  H4B1  single  0.970  0.020  1.090
 MGE  C4B  H4B2  single  0.970  0.020  1.090
 MGE  C5B  C6B   single  1.523  0.020  1.523
 MGE  C5B  H5B1  single  0.970  0.020  1.090
 MGE  C5B  H5B2  single  0.970  0.020  1.090
 MGE  C6B  C7B   single  1.523  0.020  1.523
 MGE  C6B  H6B1  single  0.970  0.020  1.090
 MGE  C6B  H6B2  single  0.970  0.020  1.090
 MGE  C7B  C8B   single  1.524  0.020  1.524
 MGE  C7B  H7B1  single  0.970  0.020  1.090
 MGE  C7B  H7B2  single  0.970  0.020  1.090
 MGE  C8B  C9B   single  1.523  0.020  1.523
 MGE  C8B  H8B1  single  0.970  0.020  1.090
 MGE  C8B  H8B2  single  0.970  0.020  1.090
 MGE  C9B  CAB   single  1.524  0.020  1.524
 MGE  C9B  H9B1  single  0.970  0.020  1.090
 MGE  C9B  H9B2  single  0.970  0.020  1.090
 MGE  CAB  CBB   single  1.523  0.020  1.523
 MGE  CAB  H201  single  0.970  0.020  1.090
 MGE  CAB  H202  single  0.970  0.020  1.090
 MGE  CBB  CCB   single  1.524  0.020  1.524
 MGE  CBB  H211  single  0.970  0.020  1.090
 MGE  CBB  H212  single  0.970  0.020  1.090
 MGE  CCB  CDB   single  1.523  0.020  1.523
 MGE  CCB  H221  single  0.970  0.020  1.090
 MGE  CCB  H222  single  0.970  0.020  1.090
 MGE  CDB  CEB   single  1.524  0.020  1.524
 MGE  CDB  H231  single  0.970  0.020  1.090
 MGE  CDB  H232  single  0.970  0.020  1.090
 MGE  CEB  CFB   single  1.524  0.020  1.524
 MGE  CEB  H241  single  0.970  0.020  1.090
 MGE  CEB  H242  single  0.970  0.020  1.090
 MGE  CFB  CGB   single  1.523  0.020  1.523
 MGE  CFB  H251  single  0.970  0.020  1.090
 MGE  CFB  H252  single  0.970  0.020  1.090
 MGE  CGB  H261  single  0.970  0.020  1.090
 MGE  CGB  H262  single  0.970  0.020  1.090
 MGE  CGB  H263  single  0.970  0.020  1.090
 MGE  O1G  C1G   single  1.425  0.020  1.425
 MGE  C1G  C2G   single  1.512  0.020  1.512
 MGE  C1G  H1G1  single  0.970  0.020  1.090
 MGE  C1G  H1G2  single  0.970  0.020  1.090
 MGE  C2G  O2G   single  1.429  0.020  1.429
 MGE  C2G  C3G   single  1.519  0.020  1.519
 MGE  C2G  H2G   single  0.970  0.020  1.090
 MGE  C3G  O3G   single  1.408  0.020  1.408
 MGE  C3G  H3G1  single  0.970  0.020  1.090
 MGE  C3G  H3G2  single  0.970  0.020  1.090
 MGE  O3G  C1D   single  1.391  0.020  1.391
 MGE  C1D  C2D   single  1.532  0.020  1.532
 MGE  C1D  O6D   single  1.396  0.020  1.396
 MGE  C1D  H1D   single  0.970  0.020  1.090
 MGE  C2D  O2D   single  1.404  0.020  1.404
 MGE  C2D  C3D   single  1.527  0.020  1.527
 MGE  C2D  H2D   single  0.970  0.020  1.090
 MGE  O2D  H4    single  0.850  0.020  0.980
 MGE  C3D  O3D   single  1.403  0.020  1.403
 MGE  C3D  C4D   single  1.531  0.020  1.531
 MGE  C3D  H3D   single  0.970  0.020  1.090
 MGE  O3D  H3    single  0.850  0.020  0.980
 MGE  C4D  O4D   single  1.404  0.020  1.404
 MGE  C4D  C5D   single  1.526  0.020  1.526
 MGE  C4D  H4D   single  0.970  0.020  1.090
 MGE  O4D  H2    single  0.850  0.020  0.980
 MGE  C5D  C6D   single  1.513  0.020  1.513
 MGE  C5D  O6D   single  1.422  0.020  1.422
 MGE  C5D  H5D   single  0.970  0.020  1.090
 MGE  O5D  C6D   single  1.408  0.020  1.408
 MGE  O5D  H1    single  0.850  0.020  0.980
 MGE  C6D  H6D1  single  0.970  0.020  1.090
 MGE  C6D  H6D2  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
 MGE  O1G   C1A  O1A   123.19  3.000
 MGE  O1G   C1A  C2A   111.06  3.000
 MGE  O1A   C1A  C2A   125.74  3.000
 MGE  H2A2  C2A  H2A1  105.36  3.000
 MGE  H2A2  C2A  C3A   110.37  3.000
 MGE  H2A1  C2A  C3A   110.67  3.000
 MGE  H2A2  C2A  C1A   107.34  3.000
 MGE  H2A1  C2A  C1A   108.59  3.000
 MGE  C3A   C2A  C1A   114.09  3.000
 MGE  H3A2  C3A  H3A1  106.49  3.000
 MGE  H3A2  C3A  C4A   109.56  3.000
 MGE  H3A1  C3A  C4A   109.27  3.000
 MGE  H3A2  C3A  C2A   109.84  3.000
 MGE  H3A1  C3A  C2A   109.92  3.000
 MGE  C4A   C3A  C2A   111.63  3.000
 MGE  H4A2  C4A  H4A1  106.03  3.000
 MGE  H4A2  C4A  C5A   109.30  3.000
 MGE  H4A1  C4A  C5A   109.33  3.000
 MGE  H4A2  C4A  C3A   109.27  3.000
 MGE  H4A1  C4A  C3A   109.64  3.000
 MGE  C5A   C4A  C3A   113.02  3.000
 MGE  H5A2  C5A  H5A1  106.04  3.000
 MGE  H5A2  C5A  C6A   109.48  3.000
 MGE  H5A1  C5A  C6A   109.36  3.000
 MGE  H5A2  C5A  C4A   109.36  3.000
 MGE  H5A1  C5A  C4A   109.29  3.000
 MGE  C6A   C5A  C4A   113.07  3.000
 MGE  H6A2  C6A  H6A1  105.99  3.000
 MGE  H6A2  C6A  C7A   109.26  3.000
 MGE  H6A1  C6A  C7A   109.29  3.000
 MGE  H6A2  C6A  C5A   109.24  3.000
 MGE  H6A1  C6A  C5A   109.45  3.000
 MGE  C7A   C6A  C5A   113.34  3.000
 MGE  H7A2  C7A  H7A1  105.96  3.000
 MGE  H7A2  C7A  C8A   109.42  3.000
 MGE  H7A1  C7A  C8A   109.34  3.000
 MGE  H7A2  C7A  C6A   109.36  3.000
 MGE  H7A1  C7A  C6A   109.29  3.000
 MGE  C8A   C7A  C6A   113.21  3.000
 MGE  H8A2  C8A  H8A1  105.97  3.000
 MGE  H8A2  C8A  C9A   109.28  3.000
 MGE  H8A1  C8A  C9A   109.30  3.000
 MGE  H8A2  C8A  C7A   109.29  3.000
 MGE  H8A1  C8A  C7A   109.41  3.000
 MGE  C9A   C8A  C7A   113.33  3.000
 MGE  H9A2  C9A  H9A1  105.97  3.000
 MGE  H9A2  C9A  CAA   109.39  3.000
 MGE  H9A1  C9A  CAA   109.34  3.000
 MGE  H9A2  C9A  C8A   109.34  3.000
 MGE  H9A1  C9A  C8A   109.27  3.000
 MGE  CAA   C9A  C8A   113.28  3.000
 MGE  H102  CAA  H101  105.97  3.000
 MGE  H102  CAA  CBA   109.29  3.000
 MGE  H101  CAA  CBA   109.31  3.000
 MGE  H102  CAA  C9A   109.31  3.000
 MGE  H101  CAA  C9A   109.40  3.000
 MGE  CBA   CAA  C9A   113.30  3.000
 MGE  H112  CBA  H111  105.94  3.000
 MGE  H112  CBA  CCA   109.29  3.000
 MGE  H111  CBA  CCA   109.29  3.000
 MGE  H112  CBA  CAA   109.38  3.000
 MGE  H111  CBA  CAA   109.30  3.000
 MGE  CCA   CBA  CAA   113.37  3.000
 MGE  H122  CCA  H121  106.02  3.000
 MGE  H122  CCA  CDA   109.56  3.000
 MGE  H121  CCA  CDA   109.60  3.000
 MGE  H122  CCA  CBA   109.31  3.000
 MGE  H121  CCA  CBA   109.30  3.000
 MGE  CDA   CCA  CBA   112.83  3.000
 MGE  H133  CDA  H132  107.62  3.000
 MGE  H133  CDA  H131  107.61  3.000
 MGE  H132  CDA  H131  107.48  3.000
 MGE  H133  CDA  CCA   111.68  3.000
 MGE  H132  CDA  CCA   111.18  3.000
 MGE  H131  CDA  CCA   111.08  3.000
 MGE  H2B2  C2B  H2B1  105.98  3.000
 MGE  H2B2  C2B  C3B   110.73  3.000
 MGE  H2B1  C2B  C3B   109.54  3.000
 MGE  H2B2  C2B  C1B   108.30  3.000
 MGE  H2B1  C2B  C1B   107.73  3.000
 MGE  C3B   C2B  C1B   114.19  3.000
 MGE  H3B2  C3B  H3B1  106.79  3.000
 MGE  H3B2  C3B  C4B   109.46  3.000
 MGE  H3B1  C3B  C4B   109.45  3.000
 MGE  H3B2  C3B  C2B   109.42  3.000
 MGE  H3B1  C3B  C2B   110.29  3.000
 MGE  C4B   C3B  C2B   111.32  3.000
 MGE  H4B2  C4B  H4B1  106.01  3.000
 MGE  H4B2  C4B  C5B   109.37  3.000
 MGE  H4B1  C4B  C5B   109.11  3.000
 MGE  H4B2  C4B  C3B   109.39  3.000
 MGE  H4B1  C4B  C3B   109.28  3.000
 MGE  C5B   C4B  C3B   113.41  3.000
 MGE  H5B2  C5B  H5B1  106.05  3.000
 MGE  H5B2  C5B  C6B   109.53  3.000
 MGE  H5B1  C5B  C6B   109.31  3.000
 MGE  H5B2  C5B  C4B   109.36  3.000
 MGE  H5B1  C5B  C4B   109.56  3.000
 MGE  C6B   C5B  C4B   112.81  3.000
 MGE  H6B2  C6B  H6B1  105.91  3.000
 MGE  H6B2  C6B  C7B   109.34  3.000
 MGE  H6B1  C6B  C7B   109.18  3.000
 MGE  H6B2  C6B  C5B   109.14  3.000
 MGE  H6B1  C6B  C5B   109.34  3.000
 MGE  C7B   C6B  C5B   113.65  3.000
 MGE  H7B2  C7B  H7B1  105.98  3.000
 MGE  H7B2  C7B  C8B   109.46  3.000
 MGE  H7B1  C7B  C8B   109.31  3.000
 MGE  H7B2  C7B  C6B   109.41  3.000
 MGE  H7B1  C7B  C6B   109.45  3.000
 MGE  C8B   C7B  C6B   112.98  3.000
 MGE  H8B2  C8B  H8B1  105.91  3.000
 MGE  H8B2  C8B  C9B   109.33  3.000
 MGE  H8B1  C8B  C9B   109.23  3.000
 MGE  H8B2  C8B  C7B   109.19  3.000
 MGE  H8B1  C8B  C7B   109.33  3.000
 MGE  C9B   C8B  C7B   113.56  3.000
 MGE  H9B2  C9B  H9B1  105.97  3.000
 MGE  H9B2  C9B  CAB   109.42  3.000
 MGE  H9B1  C9B  CAB   109.31  3.000
 MGE  H9B2  C9B  C8B   109.42  3.000
 MGE  H9B1  C9B  C8B   109.38  3.000
 MGE  CAB   C9B  C8B   113.09  3.000
 MGE  H202  CAB  H201  105.92  3.000
 MGE  H202  CAB  CBB   109.33  3.000
 MGE  H201  CAB  CBB   109.27  3.000
 MGE  H202  CAB  C9B   109.24  3.000
 MGE  H201  CAB  C9B   109.32  3.000
 MGE  CBB   CAB  C9B   113.47  3.000
 MGE  H212  CBB  H211  105.96  3.000
 MGE  H212  CBB  CCB   109.39  3.000
 MGE  H211  CBB  CCB   109.31  3.000
 MGE  H212  CBB  CAB   109.43  3.000
 MGE  H211  CBB  CAB   109.33  3.000
 MGE  CCB   CBB  CAB   113.17  3.000
 MGE  H222  CCB  H221  105.93  3.000
 MGE  H222  CCB  CDB   109.34  3.000
 MGE  H221  CCB  CDB   109.31  3.000
 MGE  H222  CCB  CBB   109.28  3.000
 MGE  H221  CCB  CBB   109.30  3.000
 MGE  CDB   CCB  CBB   113.41  3.000
 MGE  H232  CDB  H231  105.99  3.000
 MGE  H232  CDB  CEB   109.39  3.000
 MGE  H231  CDB  CEB   109.29  3.000
 MGE  H232  CDB  CCB   109.41  3.000
 MGE  H231  CDB  CCB   109.28  3.000
 MGE  CEB   CDB  CCB   113.22  3.000
 MGE  H242  CEB  H241  105.92  3.000
 MGE  H242  CEB  CFB   109.28  3.000
 MGE  H241  CEB  CFB   109.25  3.000
 MGE  H242  CEB  CDB   109.32  3.000
 MGE  H241  CEB  CDB   109.36  3.000
 MGE  CFB   CEB  CDB   113.43  3.000
 MGE  H252  CFB  H251  106.01  3.000
 MGE  H252  CFB  CGB   109.63  3.000
 MGE  H251  CFB  CGB   109.56  3.000
 MGE  H252  CFB  CEB   109.29  3.000
 MGE  H251  CFB  CEB   109.27  3.000
 MGE  CGB   CFB  CEB   112.84  3.000
 MGE  H263  CGB  H262  107.56  3.000
 MGE  H263  CGB  H261  107.63  3.000
 MGE  H262  CGB  H261  107.49  3.000
 MGE  H263  CGB  CFB   111.67  3.000
 MGE  H262  CGB  CFB   111.18  3.000
 MGE  H261  CGB  CFB   111.11  3.000
 MGE  C1G   O1G  C1A   118.49  3.000
 MGE  H1G2  C1G  H1G1  107.97  3.000
 MGE  H1G2  C1G  C2G   109.16  3.000
 MGE  H1G1  C1G  C2G   110.25  3.000
 MGE  H1G2  C1G  O1G   111.08  3.000
 MGE  H1G1  C1G  O1G   110.39  3.000
 MGE  C2G   C1G  O1G   107.98  3.000
 MGE  H2G   C2G  C3G   109.71  3.000
 MGE  H2G   C2G  O2G   110.50  3.000
 MGE  C3G   C2G  O2G   108.38  3.000
 MGE  H2G   C2G  C1G   107.25  3.000
 MGE  C3G   C2G  C1G   112.61  3.000
 MGE  O2G   C2G  C1G   108.37  3.000
 MGE  C2G   O2G  C1B   120.28  3.000
 MGE  H3G2  C3G  H3G1  107.81  3.000
 MGE  H3G2  C3G  O3G   111.11  3.000
 MGE  H3G1  C3G  O3G   111.40  3.000
 MGE  H3G2  C3G  C2G   108.97  3.000
 MGE  H3G1  C3G  C2G   110.12  3.000
 MGE  O3G   C3G  C2G   107.42  3.000
 MGE  C1D   O3G  C3G   115.49  3.000
 MGE  H1D   C1D  O6D   104.68  3.000
 MGE  H1D   C1D  C2D   109.96  3.000
 MGE  O6D   C1D  C2D   109.63  3.000
 MGE  H1D   C1D  O3G   110.42  3.000
 MGE  O6D   C1D  O3G   113.13  3.000
 MGE  C2D   C1D  O3G   108.95  3.000
 MGE  H2D   C2D  C3D   107.14  3.000
 MGE  H2D   C2D  O2D   111.32  3.000
 MGE  C3D   C2D  O2D   107.62  3.000
 MGE  H2D   C2D  C1D   105.92  3.000
 MGE  C3D   C2D  C1D   111.72  3.000
 MGE  O2D   C2D  C1D   113.00  3.000
 MGE  H4    O2D  C2D   109.30  3.000
 MGE  H3D   C3D  C4D   107.82  3.000
 MGE  H3D   C3D  O3D   109.98  3.000
 MGE  C4D   C3D  O3D   109.16  3.000
 MGE  H3D   C3D  C2D   107.19  3.000
 MGE  C4D   C3D  C2D   109.23  3.000
 MGE  O3D   C3D  C2D   113.31  3.000
 MGE  H3    O3D  C3D   108.93  3.000
 MGE  H4D   C4D  C5D   107.78  3.000
 MGE  H4D   C4D  O4D   111.06  3.000
 MGE  C5D   C4D  O4D   108.25  3.000
 MGE  H4D   C4D  C3D   107.16  3.000
 MGE  C5D   C4D  C3D   110.56  3.000
 MGE  O4D   C4D  C3D   111.96  3.000
 MGE  H2    O4D  C4D   108.56  3.000
 MGE  H5D   C5D  O6D   110.37  3.000
 MGE  H5D   C5D  C6D   108.70  3.000
 MGE  O6D   C5D  C6D   106.89  3.000
 MGE  H5D   C5D  C4D   109.41  3.000
 MGE  O6D   C5D  C4D   108.87  3.000
 MGE  C6D   C5D  C4D   112.58  3.000
 MGE  H6D2  C6D  H6D1  107.07  3.000
 MGE  H6D2  C6D  O5D   111.59  3.000
 MGE  H6D1  C6D  O5D   111.89  3.000
 MGE  H6D2  C6D  C5D   108.44  3.000
 MGE  H6D1  C6D  C5D   109.18  3.000
 MGE  O5D   C6D  C5D   108.58  3.000
 MGE  C5D   O6D  C1D   115.61  3.000
 MGE  H1    O5D  C6D   107.95  3.000
 MGE  O2G   C1B  O1B   123.92  3.000
 MGE  O2G   C1B  C2B   110.64  3.000
 MGE  O1B   C1B  C2B   125.43  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
 MGE  Var_01  H3G1  C3G  O3G  C1D    45.66  30.0  1
 MGE  Var_02  C4A   C3A  C2A  C1A  -177.39  30.0  3
 MGE  Var_03  C2G   C1G  O1G  C1A  -176.80  30.0  3
 MGE  Var_04  C5A   C4A  C3A  C2A  -179.70  30.0  3
 MGE  Var_05  O1A   C1A  C2A  C3A     5.56  30.0  1
 MGE  Var_06  C6A   C5A  C4A  C3A  -178.40  30.0  3
 MGE  Var_07  C7A   C6A  C5A  C4A  -179.91  30.0  3
 MGE  Var_08  C8A   C7A  C6A  C5A  -179.07  30.0  3
 MGE  Var_09  C9A   C8A  C7A  C6A   179.98  30.0  3
 MGE  Var_10  CAA   C9A  C8A  C7A  -179.38  30.0  3
 MGE  Var_11  CBA   CAA  C9A  C8A   179.93  30.0  3
 MGE  Var_12  CCA   CBA  CAA  C9A  -179.53  30.0  3
 MGE  Var_13  CDA   CCA  CBA  CAA   179.97  30.0  3
 MGE  Var_14  C4B   C3B  C2B  C1B   179.56  30.0  3
 MGE  Var_15  C5B   C4B  C3B  C2B   177.26  30.0  3
 MGE  Var_16  O1B   C1B  C2B  C3B     0.63  30.0  1
 MGE  Var_17  C6B   C5B  C4B  C3B   177.42  30.0  3
 MGE  Var_18  C7B   C6B  C5B  C4B   177.88  30.0  3
 MGE  Var_19  C8B   C7B  C6B  C5B   178.01  30.0  3
 MGE  Var_20  C9B   C8B  C7B  C6B   179.05  30.0  3
 MGE  Var_21  CAB   C9B  C8B  C7B   178.90  30.0  3
 MGE  Var_22  CBB   CAB  C9B  C8B   179.69  30.0  3
 MGE  Var_23  CCB   CBB  CAB  C9B   179.39  30.0  3
 MGE  Var_24  CDB   CCB  CBB  CAB  -179.93  30.0  3
 MGE  Var_25  CEB   CDB  CCB  CBB   179.64  30.0  3
 MGE  Var_26  CFB   CEB  CDB  CCB  -179.56  30.0  3
 MGE  Var_27  CGB   CFB  CEB  CDB   179.97  30.0  3
 MGE  Var_28  H131  CDA  CCA  CBA   -59.24  30.0  3
 MGE  Var_29  H261  CGB  CFB  CEB   -58.47  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
 MGE  chir_01  C2G  C1G  O2G  C3G  negativ
 MGE  chir_02  C1D  O3G  O6D  C2D  positiv
 MGE  chir_03  C2D  O2D  C1D  C3D  positiv
 MGE  chir_04  C3D  O3D  C2D  C4D  positiv
 MGE  chir_05  C4D  O4D  C5D  C3D  negativ
 MGE  chir_06  C5D  O6D  C4D  C6D  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
 MGE  plan-1  C1A  0.020
 MGE  plan-1  C2A  0.020
 MGE  plan-1  O1A  0.020
 MGE  plan-1  O1G  0.020
 MGE  plan-2  C2B  0.020
 MGE  plan-2  O1B  0.020
 MGE  plan-2  O2G  0.020
 MGE  plan-2  C1B  0.020

