# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 06:07:00 2022
#   Inital geometry file: a 299 line input string
#   Ligand name: N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2
#
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
 EMG  EMG  'N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]icosanamide (non-preferred name)'  ligand  140  58  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EMG
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
 EMG  O    O  O     0  -0.504    0.4008    3.6757   2.8674
 EMG  C46  C  CH3   0  -0.663   21.2504   -7.9820  -0.9766
 EMG  C45  C  CH2   0  -0.419   20.2940   -7.1302  -0.1540
 EMG  C44  C  CH2   0  -0.406   18.9927   -6.8263  -0.8869
 EMG  C39  C  CH2   0  -0.411   18.0272   -5.9750  -0.0731
 EMG  C38  C  CH2   0  -0.412   16.7251   -5.6689  -0.8034
 EMG  C37  C  CH2   0  -0.411   15.7652   -4.8188   0.0184
 EMG  C36  C  CH2   0  -0.412   14.4563   -4.5099  -0.6984
 EMG  C35  C  CH2   0  -0.411   13.5070   -3.6627   0.1386
 EMG  C43  C  CH2   0  -0.412   12.1872   -3.3505  -0.5565
 EMG  C42  C  CH2   0  -0.411   11.2524   -2.5090   0.3022
 EMG  C41  C  CH2   0  -0.412    9.9192   -2.1926  -0.3649
 EMG  C40  C  CH2   0  -0.411    9.0008   -1.3606   0.5203
 EMG  C7   C  CH2   0  -0.412    7.6545   -1.0380  -0.1166
 EMG  C6   C  CH2   0  -0.411    6.7522   -0.2184   0.7967
 EMG  C5   C  CH2   0  -0.412    5.3966    0.1151   0.1862
 EMG  C4   C  CH2   0  -0.411    4.5084    0.9227   1.1238
 EMG  C3   C  CH2   0  -0.416    3.1513    1.2748   0.5283
 EMG  C2   C  CH2   0  -0.409    2.2817    2.0838   1.4819
 EMG  C1   C  CH2   0  -0.585    0.9437    2.4500   0.8633
 EMG  C20  C  C     0   0.580    0.0776    3.3315   1.7393
 EMG  N2   N  NH1   0  -0.640   -1.0879    3.6984   1.1736
 EMG  C27  C  CH1   0  -0.163   -2.0535    4.5576   1.8189
 EMG  C28  C  CH2   0  -0.143   -1.6979    6.0236   1.6004
 EMG  O4   O  O2    0  -0.493   -1.8253    6.3123   0.2236
 EMG  C31  C  CH1   0   0.255   -1.0960    7.4038  -0.2268
 EMG  O9   O  O2    0  -0.500    0.2843    7.1626  -0.2299
 EMG  C30  C  CH1   0  -0.016    0.6947    6.0972  -1.0724
 EMG  C29  C  CH2   0  -0.161    2.1838    5.9022  -0.8915
 EMG  O8   O  OH1   0  -0.655    2.4194    5.4967   0.4360
 EMG  C34  C  CH1   0  -0.001    0.3090    6.3567  -2.5223
 EMG  O7   O  OH1   0  -0.674    1.0501    7.4490  -3.0104
 EMG  C33  C  CH1   0   0.003   -1.1941    6.6186  -2.5984
 EMG  O6   O  OH1   0  -0.678   -1.5058    6.9398  -3.9342
 EMG  C32  C  CH1   0  -0.019   -1.5692    7.7445  -1.6428
 EMG  O5   O  OH1   0  -0.669   -2.9606    7.9360  -1.7154
 EMG  C26  C  CH1   0   0.035   -3.4951    4.2340   1.3781
 EMG  O3   O  OH1   0  -0.658   -4.3834    5.0221   2.1357
 EMG  C25  C  CH1   0  -0.003   -3.8159    2.7226   1.4373
 EMG  O2   O  OH1   0  -0.662   -3.2511    2.0672   0.3150
 EMG  C24  C  CH2   0  -0.454   -5.3108    2.4402   1.5472
 EMG  C23  C  CH2   0  -0.412   -5.6264    0.9507   1.6185
 EMG  C22  C  CH2   0  -0.573   -7.1228    0.7062   1.7829
 EMG  C21  C  C     0   0.557   -7.4586   -0.7619   1.9320
 EMG  O1   O  O     0  -0.512   -6.8407   -1.4955   2.6955
 EMG  N1   N  NH1   0  -0.644   -8.4829   -1.2017   1.1883
 EMG  C19  C  CH2   0  -0.234   -8.9690   -2.5654   1.2343
 EMG  C18  C  CH2   0  -0.475  -10.1322   -2.7525   0.2736
 EMG  C17  C  CH2   0  -0.417  -10.6857   -4.1705   0.3143
 EMG  C16  C  CH2   0  -0.417  -11.8486   -4.3758  -0.6483
 EMG  C15  C  CH2   0  -0.410  -12.4186   -5.7871  -0.5999
 EMG  C14  C  CH2   0  -0.505  -13.5840   -5.9828  -1.5716
 EMG  C13  C  CR6   0   0.138  -14.1478   -7.3745  -1.5142
 EMG  C12  C  CR16  0  -0.316  -13.6681   -8.3774  -2.3541
 EMG  C11  C  CR16  0  -0.239  -14.1611   -9.6735  -2.2742
 EMG  C10  C  CR16  0  -0.276  -15.1459   -9.9898  -1.3478
 EMG  C9   C  CR16  0  -0.240  -15.6330   -8.9992  -0.5043
 EMG  C8   C  CR16  0  -0.312  -15.1366   -7.7052  -0.5887
 EMG  H1   H  HCH3  0   0.226   22.1765   -8.1842  -0.4373
 EMG  H2   H  HCH3  0   0.216   20.7998   -8.9426  -1.2330
 EMG  H3   H  HCH3  0   0.216   21.5146   -7.4846  -1.9118
 EMG  H4   H  HCH2  0   0.210   20.0669   -7.6384   0.7884
 EMG  H5   H  HCH2  0   0.210   20.7818   -6.1896   0.1209
 EMG  H6   H  HCH2  0   0.205   19.2202   -6.3174  -1.8305
 EMG  H7   H  HCH2  0   0.205   18.5044   -7.7677  -1.1634
 EMG  H8   H  HCH2  0   0.206   17.8009   -6.4846   0.8702
 EMG  H9   H  HCH2  0   0.206   18.5170   -5.0345   0.2036
 EMG  H10  H  HCH2  0   0.206   16.9495   -5.1574  -1.7460
 EMG  H11  H  HCH2  0   0.206   16.2342   -6.6087  -1.0801
 EMG  H12  H  HCH2  0   0.206   15.5463   -5.3302   0.9626
 EMG  H13  H  HCH2  0   0.206   16.2575   -3.8792   0.2934
 EMG  H14  H  HCH2  0   0.206   14.6710   -3.9947  -1.6414
 EMG  H15  H  HCH2  0   0.206   13.9619   -5.4484  -0.9734
 EMG  H16  H  HCH2  0   0.206   13.3016   -4.1774   1.0840
 EMG  H17  H  HCH2  0   0.206   14.0032   -2.7242   0.4104
 EMG  H18  H  HCH2  0   0.206   12.3866   -2.8296  -1.4997
 EMG  H19  H  HCH2  0   0.206   11.6887   -4.2875  -0.8289
 EMG  H20  H  HCH2  0   0.205   11.0649   -3.0296   1.2481
 EMG  H21  H  HCH2  0   0.206   11.7531   -1.5720   0.5710
 EMG  H22  H  HCH2  0   0.206   10.0993   -1.6630  -1.3071
 EMG  H23  H  HCH2  0   0.206    9.4166   -3.1278  -0.6360
 EMG  H24  H  HCH2  0   0.205    8.8326   -1.8911   1.4644
 EMG  H25  H  HCH2  0   0.206    9.5062   -0.4261   0.7889
 EMG  H26  H  HCH2  0   0.206    7.8150   -0.4962  -1.0553
 EMG  H27  H  HCH2  0   0.206    7.1476   -1.9703  -0.3896
 EMG  H28  H  HCH2  0   0.206    6.5996   -0.7629   1.7354
 EMG  H29  H  HCH2  0   0.206    7.2632    0.7115   1.0706
 EMG  H30  H  HCH2  0   0.206    5.5434    0.6710  -0.7466
 EMG  H31  H  HCH2  0   0.206    4.8842   -0.8123  -0.0932
 EMG  H32  H  HCH2  0   0.207    4.3611    0.3624   2.0538
 EMG  H33  H  HCH2  0   0.206    5.0268    1.8451   1.4088
 EMG  H34  H  HCH2  0   0.207    3.2972    1.8413  -0.3983
 EMG  H35  H  HCH2  0   0.208    2.6291    0.3556   0.2405
 EMG  H36  H  HCH2  0   0.216    2.1278    1.5167   2.4039
 EMG  H37  H  HCH2  0   0.218    2.8113    2.9962   1.7660
 EMG  H38  H  HCH2  0   0.257    1.1115    2.9667  -0.0866
 EMG  H39  H  HCH2  0   0.257    0.3811    1.5447   0.6107
 EMG  H40  H  HNH1  0   0.391   -1.3089    3.3404   0.2593
 EMG  H41  H  HCH1  0   0.253   -1.9962    4.3704   2.8975
 EMG  H42  H  HCH2  0   0.218   -2.3551    6.6715   2.1909
 EMG  H43  H  HCH2  0   0.232   -0.6732    6.1839   1.9484
 EMG  H44  H  HCH1  0   0.228   -1.2314    8.2688   0.4377
 EMG  H45  H  HCH1  0   0.231    0.2005    5.1656  -0.7708
 EMG  H46  H  HCH2  0   0.199    2.5096    5.1413  -1.6128
 EMG  H47  H  HCH2  0   0.206    2.7208    6.8270  -1.1336
 EMG  H48  H  HOH1  0   0.454    3.3597    5.3240   0.5323
 EMG  H49  H  HCH1  0   0.230    0.5316    5.4430  -3.0944
 EMG  H50  H  HOH1  0   0.451    0.6895    7.6891  -3.8709
 EMG  H51  H  HCH1  0   0.219   -1.7142    5.7005  -2.2890
 EMG  H52  H  HOH1  0   0.453   -2.3986    7.3012  -3.9569
 EMG  H53  H  HCH1  0   0.229   -1.0330    8.6516  -1.9493
 EMG  H54  H  HOH1  0   0.458   -3.1666    8.8291  -1.4243
 EMG  H55  H  HCH1  0   0.236   -3.6420    4.5554   0.3409
 EMG  H56  H  HOH1  0   0.447   -4.2921    4.7887   3.0665
 EMG  H57  H  HCH1  0   0.229   -3.3172    2.2850   2.3114
 EMG  H58  H  HOH1  0   0.444   -3.7747    2.2993  -0.4606
 EMG  H59  H  HCH2  0   0.231   -5.7062    2.9258   2.4419
 EMG  H60  H  HCH2  0   0.221   -5.8354    2.8932   0.6965
 EMG  H61  H  HCH2  0   0.229   -5.2738    0.4423   0.7184
 EMG  H62  H  HCH2  0   0.226   -5.0899    0.5067   2.4608
 EMG  H63  H  HCH2  0   0.261   -7.4793    1.2169   2.6836
 EMG  H64  H  HCH2  0   0.246   -7.6690    1.1468   0.9451
 EMG  H65  H  HNH1  0   0.399   -8.9444   -0.5562   0.5684
 EMG  H66  H  HCH2  0   0.229   -8.1618   -3.2578   0.9778
 EMG  H67  H  HCH2  0   0.228   -9.2862   -2.8137   2.2515
 EMG  H68  H  HCH2  0   0.228  -10.9282   -2.0428   0.5229
 EMG  H69  H  HCH2  0   0.229   -9.8078   -2.5145  -0.7447
 EMG  H70  H  HCH2  0   0.216   -9.8877   -4.8823   0.0774
 EMG  H71  H  HCH2  0   0.216  -11.0111   -4.4046   1.3334
 EMG  H72  H  HCH2  0   0.214  -12.6419   -3.6560  -0.4185
 EMG  H73  H  HCH2  0   0.214  -11.5207   -4.1509  -1.6689
 EMG  H74  H  HCH2  0   0.220  -11.6307   -6.5118  -0.8306
 EMG  H75  H  HCH2  0   0.220  -12.7536   -6.0127   0.4178
 EMG  H76  H  HCH2  0   0.236  -14.3687   -5.2563  -1.3413
 EMG  H77  H  HCH2  0   0.236  -13.2442   -5.7625  -2.5874
 EMG  H78  H  HCR6  0   0.244  -12.9039   -8.1419  -3.0863
 EMG  H79  H  HCR6  0   0.252  -13.7781  -10.4359  -2.9409
 EMG  H80  H  HCR6  0   0.252  -15.5338  -10.9985  -1.2864
 EMG  H81  H  HCR6  0   0.252  -16.4044   -9.2323   0.2190
 EMG  H82  H  HCR6  0   0.244  -15.5274   -6.9393   0.0716

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
 EMG  C10  C11  aromatic  1.389  0.020  1.389
 EMG  C10  C9   aromatic  1.389  0.020  1.389
 EMG  C11  C12  aromatic  1.389  0.020  1.389
 EMG  C12  C13  aromatic  1.393  0.020  1.393
 EMG  C9   C8   aromatic  1.388  0.020  1.388
 EMG  C13  C8   aromatic  1.394  0.020  1.394
 EMG  C13  C14  single    1.503  0.020  1.503
 EMG  C14  C15  single    1.530  0.020  1.530
 EMG  C15  C16  single    1.523  0.020  1.523
 EMG  C16  C17  single    1.523  0.020  1.523
 EMG  C17  C18  single    1.523  0.020  1.523
 EMG  C19  C18  single    1.520  0.020  1.520
 EMG  C19  N1   single    1.448  0.020  1.448
 EMG  N1   C21  single    1.340  0.020  1.340
 EMG  C46  C45  single    1.522  0.020  1.522
 EMG  C21  O1   double    1.226  0.020  1.226
 EMG  C21  C22  single    1.513  0.020  1.513
 EMG  C45  C44  single    1.524  0.020  1.524
 EMG  C6   C7   single    1.523  0.020  1.523
 EMG  C6   C5   single    1.524  0.020  1.524
 EMG  C41  C40  single    1.523  0.020  1.523
 EMG  C41  C42  single    1.524  0.020  1.524
 EMG  C40  C7   single    1.524  0.020  1.524
 EMG  C22  C23  single    1.525  0.020  1.525
 EMG  C5   C4   single    1.523  0.020  1.523
 EMG  C23  C24  single    1.524  0.020  1.524
 EMG  C44  C39  single    1.523  0.020  1.523
 EMG  C42  C43  single    1.523  0.020  1.523
 EMG  C35  C43  single    1.524  0.020  1.524
 EMG  C35  C36  single    1.523  0.020  1.523
 EMG  C39  C38  single    1.524  0.020  1.524
 EMG  C24  C25  single    1.525  0.020  1.525
 EMG  C4   C3   single    1.523  0.020  1.523
 EMG  C37  C38  single    1.523  0.020  1.523
 EMG  C37  C36  single    1.524  0.020  1.524
 EMG  O2   C25  single    1.417  0.020  1.417
 EMG  C3   C2   single    1.523  0.020  1.523
 EMG  C25  C26  single    1.546  0.020  1.546
 EMG  O3   C26  single    1.409  0.020  1.409
 EMG  C2   C1   single    1.519  0.020  1.519
 EMG  C26  C27  single    1.542  0.020  1.542
 EMG  O    C20  double    1.223  0.020  1.223
 EMG  C27  N2   single    1.445  0.020  1.445
 EMG  C27  C28  single    1.524  0.020  1.524
 EMG  C20  N2   single    1.347  0.020  1.347
 EMG  C20  C1   single    1.515  0.020  1.515
 EMG  C28  O4   single    1.412  0.020  1.412
 EMG  O4   C31  single    1.388  0.020  1.388
 EMG  O5   C32  single    1.406  0.020  1.406
 EMG  C31  C32  single    1.531  0.020  1.531
 EMG  C31  O9   single    1.401  0.020  1.401
 EMG  C32  C33  single    1.524  0.020  1.524
 EMG  C33  O6   single    1.409  0.020  1.409
 EMG  C33  C34  single    1.528  0.020  1.528
 EMG  C30  C34  single    1.523  0.020  1.523
 EMG  C30  O9   single    1.419  0.020  1.419
 EMG  C30  C29  single    1.513  0.020  1.513
 EMG  C34  O7   single    1.407  0.020  1.407
 EMG  O8   C29  single    1.408  0.020  1.408
 EMG  C46  H1   single    0.970  0.020  1.090
 EMG  C46  H2   single    0.970  0.020  1.090
 EMG  C46  H3   single    0.970  0.020  1.090
 EMG  C45  H4   single    0.970  0.020  1.090
 EMG  C45  H5   single    0.970  0.020  1.090
 EMG  C44  H6   single    0.970  0.020  1.090
 EMG  C44  H7   single    0.970  0.020  1.090
 EMG  C39  H8   single    0.970  0.020  1.090
 EMG  C39  H9   single    0.970  0.020  1.090
 EMG  C38  H10  single    0.970  0.020  1.090
 EMG  C38  H11  single    0.970  0.020  1.090
 EMG  C37  H12  single    0.970  0.020  1.090
 EMG  C37  H13  single    0.970  0.020  1.090
 EMG  C36  H14  single    0.970  0.020  1.090
 EMG  C36  H15  single    0.970  0.020  1.090
 EMG  C35  H16  single    0.970  0.020  1.090
 EMG  C35  H17  single    0.970  0.020  1.090
 EMG  C43  H18  single    0.970  0.020  1.090
 EMG  C43  H19  single    0.970  0.020  1.090
 EMG  C42  H20  single    0.970  0.020  1.090
 EMG  C42  H21  single    0.970  0.020  1.090
 EMG  C41  H22  single    0.970  0.020  1.090
 EMG  C41  H23  single    0.970  0.020  1.090
 EMG  C40  H24  single    0.970  0.020  1.090
 EMG  C40  H25  single    0.970  0.020  1.090
 EMG  C7   H26  single    0.970  0.020  1.090
 EMG  C7   H27  single    0.970  0.020  1.090
 EMG  C6   H28  single    0.970  0.020  1.090
 EMG  C6   H29  single    0.970  0.020  1.090
 EMG  C5   H30  single    0.970  0.020  1.090
 EMG  C5   H31  single    0.970  0.020  1.090
 EMG  C4   H32  single    0.970  0.020  1.090
 EMG  C4   H33  single    0.970  0.020  1.090
 EMG  C3   H34  single    0.970  0.020  1.090
 EMG  C3   H35  single    0.970  0.020  1.090
 EMG  C2   H36  single    0.970  0.020  1.090
 EMG  C2   H37  single    0.970  0.020  1.090
 EMG  C1   H38  single    0.970  0.020  1.090
 EMG  C1   H39  single    0.970  0.020  1.090
 EMG  N2   H40  single    0.860  0.020  1.020
 EMG  C27  H41  single    0.970  0.020  1.090
 EMG  C28  H42  single    0.970  0.020  1.090
 EMG  C28  H43  single    0.970  0.020  1.090
 EMG  C31  H44  single    0.970  0.020  1.090
 EMG  C30  H45  single    0.970  0.020  1.090
 EMG  C29  H46  single    0.970  0.020  1.090
 EMG  C29  H47  single    0.970  0.020  1.090
 EMG  O8   H48  single    0.850  0.020  0.980
 EMG  C34  H49  single    0.970  0.020  1.090
 EMG  O7   H50  single    0.850  0.020  0.980
 EMG  C33  H51  single    0.970  0.020  1.090
 EMG  O6   H52  single    0.850  0.020  0.980
 EMG  C32  H53  single    0.970  0.020  1.090
 EMG  O5   H54  single    0.850  0.020  0.980
 EMG  C26  H55  single    0.970  0.020  1.090
 EMG  O3   H56  single    0.850  0.020  0.980
 EMG  C25  H57  single    0.970  0.020  1.090
 EMG  O2   H58  single    0.850  0.020  0.980
 EMG  C24  H59  single    0.970  0.020  1.090
 EMG  C24  H60  single    0.970  0.020  1.090
 EMG  C23  H61  single    0.970  0.020  1.090
 EMG  C23  H62  single    0.970  0.020  1.090
 EMG  C22  H63  single    0.970  0.020  1.090
 EMG  C22  H64  single    0.970  0.020  1.090
 EMG  N1   H65  single    0.860  0.020  1.020
 EMG  C19  H66  single    0.970  0.020  1.090
 EMG  C19  H67  single    0.970  0.020  1.090
 EMG  C18  H68  single    0.970  0.020  1.090
 EMG  C18  H69  single    0.970  0.020  1.090
 EMG  C17  H70  single    0.970  0.020  1.090
 EMG  C17  H71  single    0.970  0.020  1.090
 EMG  C16  H72  single    0.970  0.020  1.090
 EMG  C16  H73  single    0.970  0.020  1.090
 EMG  C15  H74  single    0.970  0.020  1.090
 EMG  C15  H75  single    0.970  0.020  1.090
 EMG  C14  H76  single    0.970  0.020  1.090
 EMG  C14  H77  single    0.970  0.020  1.090
 EMG  C12  H78  single    0.930  0.020  1.080
 EMG  C11  H79  single    0.930  0.020  1.080
 EMG  C10  H80  single    0.930  0.020  1.080
 EMG  C9   H81  single    0.930  0.020  1.080
 EMG  C8   H82  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
 EMG  H3   C46  H2   107.43  3.000
 EMG  H3   C46  H1   107.62  3.000
 EMG  H2   C46  H1   107.66  3.000
 EMG  H3   C46  C45  111.10  3.000
 EMG  H2   C46  C45  111.10  3.000
 EMG  H1   C46  C45  111.72  3.000
 EMG  H5   C45  H4   105.98  3.000
 EMG  H5   C45  C44  109.26  3.000
 EMG  H4   C45  C44  109.24  3.000
 EMG  H5   C45  C46  109.67  3.000
 EMG  H4   C45  C46  109.63  3.000
 EMG  C44  C45  C46  112.84  3.000
 EMG  H7   C44  H6   105.92  3.000
 EMG  H7   C44  C39  109.42  3.000
 EMG  H6   C44  C39  109.40  3.000
 EMG  H7   C44  C45  109.29  3.000
 EMG  H6   C44  C45  109.23  3.000
 EMG  C39  C44  C45  113.31  3.000
 EMG  H9   C39  H8   105.91  3.000
 EMG  H9   C39  C38  109.30  3.000
 EMG  H8   C39  C38  109.23  3.000
 EMG  H9   C39  C44  109.35  3.000
 EMG  H8   C39  C44  109.33  3.000
 EMG  C38  C39  C44  113.44  3.000
 EMG  H11  C38  H10  105.95  3.000
 EMG  H11  C38  C37  109.43  3.000
 EMG  H10  C38  C37  109.43  3.000
 EMG  H11  C38  C39  109.37  3.000
 EMG  H10  C38  C39  109.33  3.000
 EMG  C37  C38  C39  113.09  3.000
 EMG  H13  C37  H12  105.88  3.000
 EMG  H13  C37  C36  109.28  3.000
 EMG  H12  C37  C36  109.17  3.000
 EMG  H13  C37  C38  109.32  3.000
 EMG  H12  C37  C38  109.29  3.000
 EMG  C36  C37  C38  113.62  3.000
 EMG  H15  C36  H14  105.97  3.000
 EMG  H15  C36  C35  109.45  3.000
 EMG  H14  C36  C35  109.48  3.000
 EMG  H15  C36  C37  109.39  3.000
 EMG  H14  C36  C37  109.38  3.000
 EMG  C35  C36  C37  112.93  3.000
 EMG  H17  C35  H16  105.85  3.000
 EMG  H17  C35  C43  109.26  3.000
 EMG  H16  C35  C43  109.11  3.000
 EMG  H17  C35  C36  109.30  3.000
 EMG  H16  C35  C36  109.25  3.000
 EMG  C43  C35  C36  113.77  3.000
 EMG  H19  C43  H18  105.98  3.000
 EMG  H19  C43  C42  109.47  3.000
 EMG  H18  C43  C42  109.53  3.000
 EMG  H19  C43  C35  109.40  3.000
 EMG  H18  C43  C35  109.42  3.000
 EMG  C42  C43  C35  112.81  3.000
 EMG  H21  C42  H20  105.82  3.000
 EMG  H21  C42  C41  109.24  3.000
 EMG  H20  C42  C41  109.07  3.000
 EMG  H21  C42  C43  109.29  3.000
 EMG  H20  C42  C43  109.22  3.000
 EMG  C41  C42  C43  113.88  3.000
 EMG  H23  C41  H22  105.97  3.000
 EMG  H23  C41  C40  109.48  3.000
 EMG  H22  C41  C40  109.56  3.000
 EMG  H23  C41  C42  109.42  3.000
 EMG  H22  C41  C42  109.45  3.000
 EMG  C40  C41  C42  112.74  3.000
 EMG  H25  C40  H24  105.81  3.000
 EMG  H25  C40  C7   109.23  3.000
 EMG  H24  C40  C7   109.08  3.000
 EMG  H25  C40  C41  109.28  3.000
 EMG  H24  C40  C41  109.19  3.000
 EMG  C7   C40  C41  113.93  3.000
 EMG  H27  C7   H26  105.96  3.000
 EMG  H27  C7   C6   109.47  3.000
 EMG  H26  C7   C6   109.54  3.000
 EMG  H27  C7   C40  109.43  3.000
 EMG  H26  C7   C40  109.47  3.000
 EMG  C6   C7   C40  112.75  3.000
 EMG  H29  C6   H28  105.81  3.000
 EMG  H29  C6   C5   109.22  3.000
 EMG  H28  C6   C5   109.15  3.000
 EMG  H29  C6   C7   109.28  3.000
 EMG  H28  C6   C7   109.19  3.000
 EMG  C5   C6   C7   113.86  3.000
 EMG  H31  C5   H30  105.96  3.000
 EMG  H31  C5   C4   109.46  3.000
 EMG  H30  C5   C4   109.47  3.000
 EMG  H31  C5   C6   109.45  3.000
 EMG  H30  C5   C6   109.44  3.000
 EMG  C4   C5   C6   112.84  3.000
 EMG  H33  C4   H32  105.86  3.000
 EMG  H33  C4   C3   109.18  3.000
 EMG  H32  C4   C3   109.28  3.000
 EMG  H33  C4   C5   109.31  3.000
 EMG  H32  C4   C5   109.26  3.000
 EMG  C3   C4   C5   113.67  3.000
 EMG  H35  C3   H34  105.96  3.000
 EMG  H35  C3   C2   109.75  3.000
 EMG  H34  C3   C2   109.32  3.000
 EMG  H35  C3   C4   109.48  3.000
 EMG  H34  C3   C4   109.36  3.000
 EMG  C2   C3   C4   112.75  3.000
 EMG  H37  C2   H36  106.39  3.000
 EMG  H37  C2   C1   109.37  3.000
 EMG  H36  C2   C1   110.15  3.000
 EMG  H37  C2   C3   109.24  3.000
 EMG  H36  C2   C3   109.44  3.000
 EMG  C1   C2   C3   112.08  3.000
 EMG  H39  C1   H38  105.60  3.000
 EMG  H39  C1   C20  108.70  3.000
 EMG  H38  C1   C20  108.35  3.000
 EMG  H39  C1   C2   110.31  3.000
 EMG  H38  C1   C2   109.41  3.000
 EMG  C20  C1   C2   114.10  3.000
 EMG  N2   C20  C1   114.24  3.000
 EMG  C1   C20  O    123.10  3.000
 EMG  N2   C20  O    122.66  3.000
 EMG  H40  N2   C27  118.08  3.000
 EMG  H40  N2   C20  118.34  3.000
 EMG  C27  N2   C20  123.57  3.000
 EMG  H41  C27  C26  107.12  3.000
 EMG  H41  C27  C28  107.05  3.000
 EMG  C26  C27  C28  112.27  3.000
 EMG  H41  C27  N2   107.64  3.000
 EMG  C28  C27  N2   110.61  3.000
 EMG  C26  C27  N2   111.86  3.000
 EMG  H43  C28  H42  107.68  3.000
 EMG  H43  C28  O4   111.39  3.000
 EMG  H42  C28  O4   110.51  3.000
 EMG  H43  C28  C27  108.29  3.000
 EMG  H42  C28  C27  110.58  3.000
 EMG  O4   C28  C27  108.38  3.000
 EMG  C31  O4   C28  115.44  3.000
 EMG  H44  C31  C32  110.23  3.000
 EMG  H44  C31  O9   104.96  3.000
 EMG  C32  C31  O9   109.92  3.000
 EMG  H44  C31  O4   110.98  3.000
 EMG  O9   C31  O4   112.52  3.000
 EMG  C32  C31  O4   108.22  3.000
 EMG  C30  O9   C31  114.55  3.000
 EMG  H45  C30  C34  107.00  3.000
 EMG  H45  C30  C29  107.52  3.000
 EMG  C34  C30  C29  112.66  3.000
 EMG  H45  C30  O9   110.14  3.000
 EMG  C29  C30  O9   108.09  3.000
 EMG  C34  C30  O9   111.36  3.000
 EMG  H47  C29  H46  107.11  3.000
 EMG  H47  C29  O8   111.67  3.000
 EMG  H46  C29  O8   111.73  3.000
 EMG  H47  C29  C30  110.30  3.000
 EMG  H46  C29  C30  107.63  3.000
 EMG  O8   C29  C30  108.34  3.000
 EMG  H48  O8   C29  108.06  3.000
 EMG  H49  C34  C33  108.39  3.000
 EMG  H49  C34  O7   110.95  3.000
 EMG  C33  C34  O7   111.58  3.000
 EMG  H49  C34  C30  107.59  3.000
 EMG  O7   C34  C30  109.22  3.000
 EMG  C33  C34  C30  109.02  3.000
 EMG  H50  O7   C34  107.82  3.000
 EMG  H51  C33  C32  108.91  3.000
 EMG  H51  C33  O6   110.64  3.000
 EMG  C32  C33  O6   111.83  3.000
 EMG  H51  C33  C34  107.95  3.000
 EMG  O6   C33  C34  107.70  3.000
 EMG  C32  C33  C34  109.73  3.000
 EMG  H52  O6   C33  108.23  3.000
 EMG  H53  C32  O5   110.88  3.000
 EMG  H53  C32  C33  108.38  3.000
 EMG  O5   C32  C33  108.17  3.000
 EMG  H53  C32  C31  106.93  3.000
 EMG  C33  C32  C31  109.84  3.000
 EMG  O5   C32  C31  112.57  3.000
 EMG  H54  O5   C32  108.82  3.000
 EMG  H55  C26  C25  107.17  3.000
 EMG  H55  C26  O3   105.10  3.000
 EMG  C25  C26  O3   113.29  3.000
 EMG  H55  C26  C27  109.53  3.000
 EMG  O3   C26  C27  108.57  3.000
 EMG  C25  C26  C27  112.84  3.000
 EMG  H56  O3   C26  108.92  3.000
 EMG  H57  C25  C24  108.31  3.000
 EMG  H57  C25  O2   105.38  3.000
 EMG  C24  C25  O2   111.23  3.000
 EMG  H57  C25  C26  109.03  3.000
 EMG  O2   C25  C26  109.82  3.000
 EMG  C24  C25  C26  112.77  3.000
 EMG  H58  O2   C25  108.02  3.000
 EMG  H60  C24  H59  106.17  3.000
 EMG  H60  C24  C23  109.92  3.000
 EMG  H59  C24  C23  108.74  3.000
 EMG  H60  C24  C25  109.65  3.000
 EMG  H59  C24  C25  109.36  3.000
 EMG  C23  C24  C25  112.78  3.000
 EMG  H62  C23  H61  106.71  3.000
 EMG  H62  C23  C22  109.48  3.000
 EMG  H61  C23  C22  109.32  3.000
 EMG  H62  C23  C24  109.36  3.000
 EMG  H61  C23  C24  110.46  3.000
 EMG  C22  C23  C24  111.40  3.000
 EMG  H64  C22  H63  106.25  3.000
 EMG  H64  C22  C21  110.84  3.000
 EMG  H63  C22  C21  107.41  3.000
 EMG  H64  C22  C23  110.06  3.000
 EMG  H63  C22  C23  109.47  3.000
 EMG  C21  C22  C23  112.57  3.000
 EMG  N1   C21  O1   122.31  3.000
 EMG  O1   C21  C22  122.01  3.000
 EMG  N1   C21  C22  115.68  3.000
 EMG  H65  N1   C19  117.99  3.000
 EMG  H65  N1   C21  118.79  3.000
 EMG  C19  N1   C21  123.22  3.000
 EMG  H67  C19  H66  106.76  3.000
 EMG  H67  C19  C18  109.74  3.000
 EMG  H66  C19  C18  109.79  3.000
 EMG  H67  C19  N1   109.90  3.000
 EMG  H66  C19  N1   109.92  3.000
 EMG  C18  C19  N1   110.65  3.000
 EMG  H69  C18  H68  106.63  3.000
 EMG  H69  C18  C17  109.57  3.000
 EMG  H68  C18  C17  109.46  3.000
 EMG  H69  C18  C19  109.53  3.000
 EMG  H68  C18  C19  109.42  3.000
 EMG  C17  C18  C19  112.08  3.000
 EMG  H71  C17  H70  106.19  3.000
 EMG  H71  C17  C16  109.41  3.000
 EMG  H70  C17  C16  109.39  3.000
 EMG  H71  C17  C18  109.39  3.000
 EMG  H70  C17  C18  109.54  3.000
 EMG  C16  C17  C18  112.71  3.000
 EMG  H73  C16  H72  106.10  3.000
 EMG  H73  C16  C15  109.39  3.000
 EMG  H72  C16  C15  109.34  3.000
 EMG  H73  C16  C17  109.42  3.000
 EMG  H72  C16  C17  109.37  3.000
 EMG  C15  C16  C17  112.99  3.000
 EMG  H75  C15  H74  106.24  3.000
 EMG  H75  C15  C14  109.33  3.000
 EMG  H74  C15  C14  109.25  3.000
 EMG  H75  C15  C16  109.57  3.000
 EMG  H74  C15  C16  109.71  3.000
 EMG  C14  C15  C16  112.55  3.000
 EMG  H77  C14  H76  106.53  3.000
 EMG  H77  C14  C13  109.80  3.000
 EMG  H76  C14  C13  109.76  3.000
 EMG  H77  C14  C15  109.12  3.000
 EMG  H76  C14  C15  109.13  3.000
 EMG  C13  C14  C15  112.34  3.000
 EMG  C8   C13  C12  118.27  3.000
 EMG  C8   C13  C14  120.74  3.000
 EMG  C12  C13  C14  120.96  3.000
 EMG  H78  C12  C11  119.45  3.000
 EMG  H78  C12  C13  119.57  3.000
 EMG  C11  C12  C13  120.98  3.000
 EMG  H79  C11  C10  120.08  3.000
 EMG  H79  C11  C12  119.74  3.000
 EMG  C10  C11  C12  120.18  3.000
 EMG  H80  C10  C9   120.29  3.000
 EMG  H80  C10  C11  120.28  3.000
 EMG  C9   C10  C11  119.43  3.000
 EMG  H81  C9   C8   119.73  3.000
 EMG  H81  C9   C10  120.12  3.000
 EMG  C8   C9   C10  120.15  3.000
 EMG  H82  C8   C9   119.51  3.000
 EMG  H82  C8   C13  119.50  3.000
 EMG  C9   C8   C13  121.00  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
 EMG  CONST_01  C10  C11  C12  C13     0.00   0.0  0
 EMG  CONST_02  C10  C9   C8   C13     0.00   0.0  0
 EMG  CONST_03  C9   C10  C11  C12     0.00   0.0  0
 EMG  CONST_04  C9   C8   C13  C12     0.00   0.0  0
 EMG  CONST_05  C8   C9   C10  C11     0.00   0.0  0
 EMG  CONST_06  C8   C13  C12  C11     0.00   0.0  0
 EMG  CONST_07  C11  C12  C13  C14   180.00   0.0  0
 EMG  CONST_08  C9   C8   C13  C14   180.00   0.0  0
 EMG  CONST_09  H79  C11  C12  C13   180.00   0.0  0
 EMG  CONST_10  H81  C9   C8   C13   180.00   0.0  0
 EMG  CONST_11  H80  C10  C11  C12   180.00   0.0  0
 EMG  CONST_12  H82  C8   C13  C12   180.00   0.0  0
 EMG  CONST_13  H78  C12  C11  C10   180.00   0.0  0
 EMG  CONST_14  C27  N2   C20  O       0.00   0.0  0
 EMG  CONST_15  C27  N2   C20  C1    180.00   0.0  0
 EMG  CONST_16  C19  N1   C21  C22   180.00   0.0  0
 EMG  CONST_17  C19  N1   C21  O1      0.00   0.0  0
 EMG  CONST_18  H40  N2   C20  O     180.00   0.0  0
 EMG  CONST_19  H65  N1   C21  C22     0.00   0.0  0
 EMG  Var_01    C12  C13  C14  C15   -91.24  30.0  2
 EMG  Var_02    C13  C14  C15  C16  -179.67  30.0  1
 EMG  Var_03    H42  C28  O4   C31    81.47  30.0  2
 EMG  Var_04    C2   C1   C20  O      -2.80  30.0  3
 EMG  Var_05    C39  C44  C45  C46   179.97  30.0  3
 EMG  Var_06    C38  C39  C44  C45   179.98  30.0  3
 EMG  Var_07    C37  C38  C39  C44   179.93  30.0  3
 EMG  Var_08    C36  C37  C38  C39  -179.77  30.0  1
 EMG  Var_09    C35  C36  C37  C38   179.84  30.0  3
 EMG  Var_10    C43  C35  C36  C37  -179.59  30.0  1
 EMG  Var_11    C42  C43  C35  C36   179.70  30.0  3
 EMG  Var_12    C41  C42  C43  C35  -179.48  30.0  1
 EMG  Var_13    C40  C41  C42  C43   179.52  30.0  1
 EMG  Var_14    C7   C40  C41  C42  -179.53  30.0  3
 EMG  Var_15    C6   C7   C40  C41   179.38  30.0  3
 EMG  Var_16    C5   C6   C7   C40  -179.82  30.0  1
 EMG  Var_17    C4   C5   C6   C7    179.43  30.0  3
 EMG  Var_18    C3   C4   C5   C6    179.61  30.0  3
 EMG  Var_19    C2   C3   C4   C5   -179.90  30.0  3
 EMG  Var_20    C1   C2   C3   C4    178.87  30.0  3
 EMG  Var_21    C20  C1   C2   C3   -176.25  30.0  3
 EMG  Var_22    C22  C23  C24  C25   177.76  30.0  1
 EMG  Var_23    C21  C22  C23  C24  -176.90  30.0  2
 EMG  Var_24    N1   C21  C22  C23  -133.84  30.0  1
 EMG  Var_25    C18  C19  N1   C21  -179.76  30.0  1
 EMG  Var_26    C17  C18  C19  N1   -178.96  30.0  3
 EMG  Var_27    C16  C17  C18  C19  -179.74  30.0  1
 EMG  Var_28    C15  C16  C17  C18  -179.27  30.0  1
 EMG  Var_29    C14  C15  C16  C17  -179.91  30.0  1
 EMG  Var_30    H1   C46  C45  C44   179.73  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
 EMG  chir_01  C27  C26  N2   C28  negativ
 EMG  chir_02  C31  O4   O9   C32  negativ
 EMG  chir_03  C30  O9   C29  C34  positiv
 EMG  chir_04  C34  O7   C30  C33  negativ
 EMG  chir_05  C33  O6   C32  C34  positiv
 EMG  chir_06  C32  O5   C33  C31  positiv
 EMG  chir_07  C26  O3   C27  C25  negativ
 EMG  chir_08  C25  O2   C26  C24  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
 EMG  plan-1  C14  0.020
 EMG  plan-1  C13  0.020
 EMG  plan-1  C12  0.020
 EMG  plan-1  C11  0.020
 EMG  plan-1  C10  0.020
 EMG  plan-1  C9   0.020
 EMG  plan-1  C8   0.020
 EMG  plan-1  H78  0.020
 EMG  plan-1  H79  0.020
 EMG  plan-1  H80  0.020
 EMG  plan-1  H81  0.020
 EMG  plan-1  H82  0.020
 EMG  plan-2  C22  0.020
 EMG  plan-2  C21  0.020
 EMG  plan-2  O1   0.020
 EMG  plan-2  N1   0.020
 EMG  plan-2  C19  0.020
 EMG  plan-2  H65  0.020
 EMG  plan-3  O    0.020
 EMG  plan-3  C1   0.020
 EMG  plan-3  C20  0.020
 EMG  plan-3  N2   0.020
 EMG  plan-3  C27  0.020
 EMG  plan-3  H40  0.020

