# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 16:01:07 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3N)CNCCO)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN
#
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
 EDS  EDS  "(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide"
  ligand  89  41  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EDS
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
 EDS  CAQ  C  CH1   0   0.050   0.5725   0.2086  -0.0073
 EDS  CAR  C  CH1   0  -0.094   0.8430  -1.2027   0.5271
 EDS  CAS  C  CH1   0   0.015  -0.5765   0.8460   0.7667
 EDS  CAT  C  CH1   0   0.046  -1.8258  -0.0379   0.7424
 EDS  CAU  C  CH1   0  -0.099  -1.5553  -1.4341   1.2855
 EDS  CAV  C  CH2   0  -0.455  -0.4171  -2.0566   0.4861
 EDS  CAW  C  CH1   0   0.261   2.4909   1.2426  -0.9946
 EDS  CAX  C  CH1   0  -0.094   3.9301   3.0338   0.0850
 EDS  CAY  C  CH1   0  -0.004   3.9085   1.6388  -0.5546
 EDS  CAZ  C  CT    0   0.184   3.2489   4.0420  -0.8584
 EDS  CBA  C  CH2   0  -0.192   1.8723   3.5078  -1.2433
 EDS  CBB  C  CH1   0   0.316  -3.9213   1.0889   0.8621
 EDS  CBC  C  CH3   0  -0.678   3.0845   5.3973  -0.1837
 EDS  CBD  C  CH1   0  -0.199  -4.5667   2.2609   1.5873
 EDS  CBE  C  C     0   0.531   3.0752  -2.2303   0.3025
 EDS  CBF  C  CH2   0  -0.460  -5.7232   2.7390   0.6966
 EDS  CBG  C  CH1   0  -0.091   4.1129  -2.7170  -0.7097
 EDS  CBI  C  C     0   0.364  -6.0600   0.3202   0.2508
 EDS  CBJ  C  C1    0  -0.397  -6.5066   1.5733   0.1665
 EDS  CBK  C  CH2   0  -0.468   4.2905  -4.2256  -0.6072
 EDS  CBL  C  CH2   0  -0.341  -6.8028  -0.9096  -0.1640
 EDS  CBM  C  CH2   0  -0.272   5.3186  -4.7759  -1.5857
 EDS  CBN  C  CH2   0  -0.288  -6.7247  -2.9272  -1.4670
 EDS  CBO  C  CH2   0  -0.171  -5.8894  -3.7958  -2.3791
 EDS  NAK  N  NH1   0  -0.644   1.9152  -1.8150  -0.2229
 EDS  NAL  N  NH2   0  -0.788  -2.7368  -2.2671   1.1519
 EDS  NAM  N  NH1   0  -0.592   5.2568   3.4869   0.4511
 EDS  NAN  N  NH2   0  -0.789  -4.9412   1.8789   2.9376
 EDS  NAO  N  NH1   0  -0.607  -6.0141  -1.7284  -1.0681
 EDS  NAP  N  NH2   0  -0.801   5.3415  -6.2310  -1.5222
 EDS  OAA  O  O2    0  -0.505   1.7245   1.0073   0.1470
 EDS  OAB  O  O2    0  -0.513  -2.8168   0.6150   1.5267
 EDS  OAC  O  O2    0  -0.491   1.9319   2.2193  -1.8225
 EDS  OAD  O  OH1   0  -0.657  -0.8644   2.0992   0.1959
 EDS  OAE  O  OH1   0  -0.671   4.4465   0.7128   0.3493
 EDS  OAF  O  OH1   0  -0.682   4.0822   4.1448  -2.0005
 EDS  OAG  O  O2    0  -0.499  -4.8469   0.0140   0.7774
 EDS  OAH  O  O     0  -0.492   3.3368  -2.2284   1.4961
 EDS  OAI  O  OH1   0  -0.654   5.3133  -1.9999  -0.5002
 EDS  OAJ  O  OH1   0  -0.670  -4.7722  -4.2705  -1.6578
 EDS  H1   H  HCH1  0   0.230   0.2803   0.1397  -1.0660
 EDS  H2   H  HCH1  0   0.262   1.1879  -1.1157   1.5598
 EDS  H3   H  HCH1  0   0.224  -0.2547   0.9583   1.8124
 EDS  H4   H  HCH1  0   0.227  -2.1699  -0.1420  -0.2967
 EDS  H5   H  HCH1  0   0.207  -1.2176  -1.3303   2.3308
 EDS  H6   H  HCH2  0   0.233  -0.7439  -2.1992  -0.5498
 EDS  H7   H  HCH2  0   0.258  -0.1898  -3.0483   0.8846
 EDS  H8   H  HCH1  0   0.212   2.5359   0.3437  -1.6215
 EDS  H9   H  HCH1  0   0.234   3.3254   3.0062   0.9990
 EDS  H10  H  HCH1  0   0.215   4.5127   1.6818  -1.4717
 EDS  H11  H  HCH2  0   0.218   1.2142   3.5129  -0.3703
 EDS  H12  H  HCH2  0   0.231   1.4157   4.1599  -1.9936
 EDS  H13  H  HCH1  0   0.216  -3.6690   1.4025  -0.1625
 EDS  H14  H  HCH3  0   0.226   2.6292   6.1190  -0.8673
 EDS  H15  H  HCH3  0   0.222   2.4426   5.3308   0.6963
 EDS  H16  H  HCH3  0   0.243   4.0519   5.7827   0.1338
 EDS  H17  H  HCH1  0   0.252  -3.8231   3.0587   1.6606
 EDS  H18  H  HCH2  0   0.248  -6.3721   3.4040   1.2735
 EDS  H19  H  HCH2  0   0.241  -5.3365   3.3434  -0.1309
 EDS  H20  H  HCH1  0   0.255   3.7983  -2.4673  -1.7274
 EDS  H21  H  HCH3  0   0.220   6.6767   3.6155   1.9649
 EDS  H22  H  HCH3  0   0.215   5.0136   3.6850   2.5143
 EDS  H23  H  HCH3  0   0.201   5.7232   2.1324   2.0628
 EDS  H25  H  H     0   0.242  -7.4750   1.7488  -0.2839
 EDS  H27  H  HCH2  0   0.236   4.5681  -4.4945   0.4179
 EDS  H28  H  HCH2  0   0.243   3.3247  -4.7000  -0.8043
 EDS  H29  H  HCH2  0   0.211  -7.1115  -1.4622   0.7403
 EDS  H30  H  HCH2  0   0.242  -7.7251  -0.6082  -0.6661
 EDS  H31  H  HCH2  0   0.217   5.0384  -4.4822  -2.6012
 EDS  H32  H  HCH2  0   0.200   6.2947  -4.3161  -1.3871
 EDS  H33  H  HCH2  0   0.224  -7.6254  -2.6363  -2.0156
 EDS  H34  H  HCH2  0   0.194  -7.0705  -3.5259  -0.6074
 EDS  H35  H  HCH2  0   0.198  -6.5133  -4.6205  -2.7466
 EDS  H36  H  HCH2  0   0.194  -5.5840  -3.2069  -3.2533
 EDS  H37  H  HNH1  0   0.401   1.7867  -1.9038  -1.2195
 EDS  H38  H  HNH2  0   0.343  -2.5492  -3.1777   1.5527
 EDS  H39  H  HNH2  0   0.348  -3.5024  -1.8775   1.6850
 EDS  H41  H  HNH1  0   0.341   5.9417   3.1518  -0.2128
 EDS  H43  H  HNH2  0   0.351  -5.2635   2.7022   3.4307
 EDS  H44  H  HNH2  0   0.344  -5.7346   1.2486   2.9180
 EDS  H46  H  HNH1  0   0.345  -5.1506  -1.9948  -0.6071
 EDS  H48  H  HNH2  0   0.348   6.0276  -6.5806  -2.1789
 EDS  H49  H  HNH2  0   0.339   5.6746  -6.5182  -0.6094
 EDS  H51  H  HOH1  0   0.457  -1.1561   2.6958   0.8899
 EDS  H52  H  HOH1  0   0.447   4.7854  -0.0589  -0.1234
 EDS  H53  H  HOH1  0   0.444   3.6925   4.7861  -2.6038
 EDS  H54  H  HOH1  0   0.455   5.6553  -2.2296   0.3731
 EDS  H55  H  HOH1  0   0.454  -4.1974  -4.7428  -2.2661
 EDS  CBH  C  CH3   0  -0.517   5.6828   3.1950   1.8039

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
 EDS  CBJ  CBF  single  1.501  0.020  1.501
 EDS  CBJ  CBI  double  1.333  0.020  1.333
 EDS  CBN  CBO  single  1.511  0.020  1.511
 EDS  CBN  NAO  single  1.450  0.020  1.450
 EDS  CBO  OAJ  single  1.412  0.020  1.412
 EDS  CBF  CBD  single  1.536  0.020  1.536
 EDS  CBL  NAO  single  1.453  0.020  1.453
 EDS  CBL  CBI  single  1.495  0.020  1.495
 EDS  NAN  CBD  single  1.452  0.020  1.452
 EDS  CBI  OAG  single  1.357  0.020  1.357
 EDS  CBD  CBB  single  1.522  0.020  1.522
 EDS  OAG  CBB  single  1.421  0.020  1.421
 EDS  CBB  OAB  single  1.373  0.020  1.373
 EDS  OAB  CAT  single  1.422  0.020  1.422
 EDS  NAL  CAU  single  1.452  0.020  1.452
 EDS  CAT  CAU  single  1.522  0.020  1.522
 EDS  CAT  CAS  single  1.531  0.020  1.531
 EDS  OAD  CAS  single  1.407  0.020  1.407
 EDS  CAU  CAV  single  1.524  0.020  1.524
 EDS  CAS  CAQ  single  1.525  0.020  1.525
 EDS  CAV  CAR  single  1.523  0.020  1.523
 EDS  CAQ  CAR  single  1.533  0.020  1.533
 EDS  CAQ  OAA  single  1.410  0.020  1.410
 EDS  CBA  OAC  single  1.414  0.020  1.414
 EDS  CBA  CAZ  single  1.526  0.020  1.526
 EDS  CBC  CAZ  single  1.523  0.020  1.523
 EDS  OAC  CAW  single  1.397  0.020  1.397
 EDS  CAR  NAK  single  1.445  0.020  1.445
 EDS  OAA  CAW  single  1.395  0.020  1.395
 EDS  CAZ  OAF  single  1.418  0.020  1.418
 EDS  CAZ  CAX  single  1.540  0.020  1.540
 EDS  CAW  CAY  single  1.536  0.020  1.536
 EDS  NAK  CBE  single  1.339  0.020  1.339
 EDS  CAX  CAY  single  1.535  0.020  1.535
 EDS  CAX  NAM  single  1.449  0.020  1.449
 EDS  CAY  OAE  single  1.401  0.020  1.401
 EDS  CBE  OAH  double  1.222  0.020  1.222
 EDS  CBE  CBG  single  1.529  0.020  1.529
 EDS  NAM  CBH  single  1.448  0.020  1.448
 EDS  OAI  CBG  single  1.414  0.020  1.414
 EDS  CBG  CBK  single  1.522  0.020  1.522
 EDS  CBK  CBM  single  1.522  0.020  1.522
 EDS  CBM  NAP  single  1.457  0.020  1.457
 EDS  CAQ  H1   single  0.970  0.020  1.090
 EDS  CAR  H2   single  0.970  0.020  1.090
 EDS  CAS  H3   single  0.970  0.020  1.090
 EDS  CAT  H4   single  0.970  0.020  1.090
 EDS  CAU  H5   single  0.970  0.020  1.090
 EDS  CAV  H6   single  0.970  0.020  1.090
 EDS  CAV  H7   single  0.970  0.020  1.090
 EDS  CAW  H8   single  0.970  0.020  1.090
 EDS  CAX  H9   single  0.970  0.020  1.090
 EDS  CAY  H10  single  0.970  0.020  1.090
 EDS  CBA  H11  single  0.970  0.020  1.090
 EDS  CBA  H12  single  0.970  0.020  1.090
 EDS  CBB  H13  single  0.970  0.020  1.090
 EDS  CBC  H14  single  0.970  0.020  1.090
 EDS  CBC  H15  single  0.970  0.020  1.090
 EDS  CBC  H16  single  0.970  0.020  1.090
 EDS  CBD  H17  single  0.970  0.020  1.090
 EDS  CBF  H18  single  0.970  0.020  1.090
 EDS  CBF  H19  single  0.970  0.020  1.090
 EDS  CBG  H20  single  0.970  0.020  1.090
 EDS  CBH  H21  single  0.970  0.020  1.090
 EDS  CBH  H22  single  0.970  0.020  1.090
 EDS  CBH  H23  single  0.970  0.020  1.090
 EDS  CBJ  H25  single  0.930  0.020  1.080
 EDS  CBK  H27  single  0.970  0.020  1.090
 EDS  CBK  H28  single  0.970  0.020  1.090
 EDS  CBL  H29  single  0.970  0.020  1.090
 EDS  CBL  H30  single  0.970  0.020  1.090
 EDS  CBM  H31  single  0.970  0.020  1.090
 EDS  CBM  H32  single  0.970  0.020  1.090
 EDS  CBN  H33  single  0.970  0.020  1.090
 EDS  CBN  H34  single  0.970  0.020  1.090
 EDS  CBO  H35  single  0.970  0.020  1.090
 EDS  CBO  H36  single  0.970  0.020  1.090
 EDS  NAK  H37  single  0.860  0.020  1.020
 EDS  NAL  H38  single  0.890  0.020  1.040
 EDS  NAL  H39  single  0.890  0.020  1.040
 EDS  NAM  H41  single  0.890  0.020  1.040
 EDS  NAN  H43  single  0.890  0.020  1.040
 EDS  NAN  H44  single  0.890  0.020  1.040
 EDS  NAO  H46  single  0.890  0.020  1.040
 EDS  NAP  H48  single  0.890  0.020  1.040
 EDS  NAP  H49  single  0.890  0.020  1.040
 EDS  OAD  H51  single  0.850  0.020  0.980
 EDS  OAE  H52  single  0.850  0.020  0.980
 EDS  OAF  H53  single  0.850  0.020  0.980
 EDS  OAI  H54  single  0.850  0.020  0.980
 EDS  OAJ  H55  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
 EDS  H1   CAQ  OAA  110.95  3.000
 EDS  H1   CAQ  CAS  108.32  3.000
 EDS  OAA  CAQ  CAS  108.86  3.000
 EDS  H1   CAQ  CAR  108.94  3.000
 EDS  OAA  CAQ  CAR  109.82  3.000
 EDS  CAS  CAQ  CAR  109.92  3.000
 EDS  H2   CAR  NAK  106.87  3.000
 EDS  H2   CAR  CAV  109.35  3.000
 EDS  NAK  CAR  CAV  111.26  3.000
 EDS  H2   CAR  CAQ  108.18  3.000
 EDS  NAK  CAR  CAQ  109.88  3.000
 EDS  CAV  CAR  CAQ  111.15  3.000
 EDS  H3   CAS  OAD  110.77  3.000
 EDS  H3   CAS  CAT  108.23  3.000
 EDS  OAD  CAS  CAT  109.93  3.000
 EDS  H3   CAS  CAQ  107.74  3.000
 EDS  OAD  CAS  CAQ  108.70  3.000
 EDS  CAT  CAS  CAQ  111.44  3.000
 EDS  H4   CAT  OAB  110.28  3.000
 EDS  H4   CAT  CAU  107.81  3.000
 EDS  OAB  CAT  CAU  110.37  3.000
 EDS  H4   CAT  CAS  108.97  3.000
 EDS  CAU  CAT  CAS  112.26  3.000
 EDS  OAB  CAT  CAS  107.15  3.000
 EDS  H5   CAU  NAL  112.97  3.000
 EDS  H5   CAU  CAV  107.87  3.000
 EDS  NAL  CAU  CAV  108.98  3.000
 EDS  H5   CAU  CAT  107.82  3.000
 EDS  CAV  CAU  CAT  108.68  3.000
 EDS  NAL  CAU  CAT  110.41  3.000
 EDS  H7   CAV  H6   106.78  3.000
 EDS  H7   CAV  CAU  109.56  3.000
 EDS  H6   CAV  CAU  109.05  3.000
 EDS  H7   CAV  CAR  109.09  3.000
 EDS  H6   CAV  CAR  110.20  3.000
 EDS  CAU  CAV  CAR  112.02  3.000
 EDS  H8   CAW  OAC  104.52  3.000
 EDS  H8   CAW  OAA  110.61  3.000
 EDS  OAC  CAW  OAA  112.53  3.000
 EDS  H8   CAW  CAY  109.70  3.000
 EDS  OAA  CAW  CAY  108.42  3.000
 EDS  OAC  CAW  CAY  111.01  3.000
 EDS  H9   CAX  NAM  107.60  3.000
 EDS  H9   CAX  CAZ  106.46  3.000
 EDS  NAM  CAX  CAZ  110.80  3.000
 EDS  H9   CAX  CAY  108.47  3.000
 EDS  NAM  CAX  CAY  113.73  3.000
 EDS  CAZ  CAX  CAY  109.49  3.000
 EDS  H10  CAY  OAE  110.67  3.000
 EDS  H10  CAY  CAX  107.72  3.000
 EDS  OAE  CAY  CAX  109.05  3.000
 EDS  H10  CAY  CAW  106.16  3.000
 EDS  OAE  CAY  CAW  111.63  3.000
 EDS  CAX  CAY  CAW  111.52  3.000
 EDS  OAF  CAZ  CBC  110.85  3.000
 EDS  OAF  CAZ  CBA  110.64  3.000
 EDS  CBC  CAZ  CBA  109.02  3.000
 EDS  OAF  CAZ  CAX  106.33  3.000
 EDS  CBC  CAZ  CAX  111.04  3.000
 EDS  CBA  CAZ  CAX  108.93  3.000
 EDS  H12  CBA  H11  107.07  3.000
 EDS  H12  CBA  OAC  106.25  3.000
 EDS  H11  CBA  OAC  110.90  3.000
 EDS  H12  CBA  CAZ  109.94  3.000
 EDS  H11  CBA  CAZ  109.88  3.000
 EDS  OAC  CBA  CAZ  112.60  3.000
 EDS  H13  CBB  OAG  108.01  3.000
 EDS  H13  CBB  OAB  111.37  3.000
 EDS  OAG  CBB  OAB  106.96  3.000
 EDS  H13  CBB  CBD  108.74  3.000
 EDS  OAB  CBB  CBD  112.10  3.000
 EDS  OAG  CBB  CBD  109.55  3.000
 EDS  H16  CBC  H15  108.00  3.000
 EDS  H16  CBC  H14  108.59  3.000
 EDS  H15  CBC  H14  107.42  3.000
 EDS  H16  CBC  CAZ  110.39  3.000
 EDS  H15  CBC  CAZ  111.50  3.000
 EDS  H14  CBC  CAZ  110.82  3.000
 EDS  H17  CBD  NAN  107.76  3.000
 EDS  H17  CBD  CBF  108.90  3.000
 EDS  NAN  CBD  CBF  115.27  3.000
 EDS  H17  CBD  CBB  107.79  3.000
 EDS  NAN  CBD  CBB  110.47  3.000
 EDS  CBF  CBD  CBB  106.42  3.000
 EDS  OAH  CBE  NAK  124.62  3.000
 EDS  OAH  CBE  CBG  120.12  3.000
 EDS  NAK  CBE  CBG  115.26  3.000
 EDS  H19  CBF  H18  105.81  3.000
 EDS  H19  CBF  CBJ  110.25  3.000
 EDS  H18  CBF  CBJ  110.41  3.000
 EDS  H19  CBF  CBD  110.12  3.000
 EDS  H18  CBF  CBD  109.27  3.000
 EDS  CBJ  CBF  CBD  110.85  3.000
 EDS  H20  CBG  OAI  105.44  3.000
 EDS  H20  CBG  CBK  108.81  3.000
 EDS  OAI  CBG  CBK  113.17  3.000
 EDS  H20  CBG  CBE  110.36  3.000
 EDS  CBK  CBG  CBE  110.49  3.000
 EDS  OAI  CBG  CBE  108.46  3.000
 EDS  OAG  CBI  CBL  111.46  3.000
 EDS  OAG  CBI  CBJ  122.41  3.000
 EDS  CBL  CBI  CBJ  126.10  3.000
 EDS  H25  CBJ  CBI  118.59  3.000
 EDS  H25  CBJ  CBF  119.21  3.000
 EDS  CBI  CBJ  CBF  122.20  3.000
 EDS  H28  CBK  H27  106.61  3.000
 EDS  H28  CBK  CBM  108.88  3.000
 EDS  H27  CBK  CBM  109.98  3.000
 EDS  H28  CBK  CBG  108.34  3.000
 EDS  H27  CBK  CBG  109.62  3.000
 EDS  CBM  CBK  CBG  113.19  3.000
 EDS  H30  CBL  H29  106.17  3.000
 EDS  H30  CBL  NAO  109.14  3.000
 EDS  H29  CBL  NAO  112.31  3.000
 EDS  H30  CBL  CBI  108.66  3.000
 EDS  H29  CBL  CBI  108.87  3.000
 EDS  NAO  CBL  CBI  111.50  3.000
 EDS  H32  CBM  H31  106.47  3.000
 EDS  H32  CBM  NAP  113.38  3.000
 EDS  H31  CBM  NAP  108.23  3.000
 EDS  H32  CBM  CBK  109.44  3.000
 EDS  H31  CBM  CBK  109.07  3.000
 EDS  NAP  CBM  CBK  110.10  3.000
 EDS  H34  CBN  H33  106.08  3.000
 EDS  H34  CBN  NAO  112.83  3.000
 EDS  H33  CBN  NAO  108.77  3.000
 EDS  H34  CBN  CBO  109.37  3.000
 EDS  H33  CBN  CBO  107.77  3.000
 EDS  NAO  CBN  CBO  111.74  3.000
 EDS  H36  CBO  H35  107.14  3.000
 EDS  H36  CBO  OAJ  111.54  3.000
 EDS  H35  CBO  OAJ  111.60  3.000
 EDS  H36  CBO  CBN  109.03  3.000
 EDS  H35  CBO  CBN  108.65  3.000
 EDS  OAJ  CBO  CBN  108.80  3.000
 EDS  H37  NAK  CBE  118.07  3.000
 EDS  H37  NAK  CAR  117.11  3.000
 EDS  CBE  NAK  CAR  124.78  3.000
 EDS  H39  NAL  H38  106.15  3.000
 EDS  H39  NAL  CAU  110.28  3.000
 EDS  H38  NAL  CAU  109.20  3.000
 EDS  H41  NAM  CBH  110.33  3.000
 EDS  H41  NAM  CAX  110.53  3.000
 EDS  CBH  NAM  CAX  116.25  3.000
 EDS  H44  NAN  H43  105.43  3.000
 EDS  H44  NAN  CBD  110.33  3.000
 EDS  H43  NAN  CBD  108.72  3.000
 EDS  H46  NAO  CBN  108.97  3.000
 EDS  H46  NAO  CBL  109.11  3.000
 EDS  CBN  NAO  CBL  111.79  3.000
 EDS  H49  NAP  H48  105.29  3.000
 EDS  H49  NAP  CBM  109.13  3.000
 EDS  H48  NAP  CBM  109.11  3.000
 EDS  CAW  OAA  CAQ  117.05  3.000
 EDS  CBB  OAB  CAT  116.86  3.000
 EDS  CBA  OAC  CAW  114.28  3.000
 EDS  H51  OAD  CAS  108.80  3.000
 EDS  H52  OAE  CAY  110.29  3.000
 EDS  H53  OAF  CAZ  108.37  3.000
 EDS  CBI  OAG  CBB  115.76  3.000
 EDS  H54  OAI  CBG  108.30  3.000
 EDS  H55  OAJ  CBO  108.37  3.000
 EDS  H23  CBH  H22  107.72  3.000
 EDS  H23  CBH  H21  107.79  3.000
 EDS  H22  CBH  H21  106.82  3.000
 EDS  H23  CBH  NAM  115.31  3.000
 EDS  H22  CBH  NAM  109.70  3.000
 EDS  H21  CBH  NAM  109.15  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
 EDS  CONST_01  OAH  CBE  NAK  CAR     0.00   0.0  0
 EDS  CONST_02  CBG  CBE  NAK  CAR   180.00   0.0  0
 EDS  CONST_03  H37  NAK  CBE  CBG     0.00   0.0  0
 EDS  Var_01    CAZ  CBA  OAC  CAW    59.77  30.0  1
 EDS  Var_02    CBJ  CBI  OAG  CBB   -18.26  30.0  1
 EDS  Var_03    OAG  CBI  CBJ  CBF    -2.41  30.0  1
 EDS  Var_04    NAO  CBL  CBI  CBJ   127.39  30.0  1
 EDS  Var_05    CBN  NAO  CBL  CBI   179.61  30.0  3
 EDS  Var_06    H21  CBH  NAM  CAX  -178.02  30.0  3
 EDS  Var_07    NAP  CBM  CBK  CBG  -174.51  30.0  3
 EDS  Var_08    CBO  CBN  NAO  CBL  -178.52  30.0  1
 EDS  Var_09    OAJ  CBO  CBN  NAO    65.13  30.0  3
 EDS  Var_10    H48  NAP  CBM  CBK   179.89  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
 EDS  chir_01  CAQ  CAS  CAR  OAA  positiv
 EDS  chir_02  CAR  NAK  CAV  CAQ  positiv
 EDS  chir_03  CAS  OAD  CAQ  CAT  positiv
 EDS  chir_04  CAT  OAB  CAU  CAS  positiv
 EDS  chir_05  CAU  NAL  CAT  CAV  positiv
 EDS  chir_06  CAW  OAA  OAC  CAY  negativ
 EDS  chir_07  CAX  NAM  CAY  CAZ  positiv
 EDS  chir_08  CAY  OAE  CAX  CAW  positiv
 EDS  chir_09  CAZ  CBA  CBC  CAX  negativ
 EDS  chir_10  CBB  CBD  OAG  OAB  positiv
 EDS  chir_11  CBD  NAN  CBB  CBF  negativ
 EDS  chir_12  CBG  CBE  OAI  CBK  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
 EDS  plan-1  CAR  0.020
 EDS  plan-1  CBE  0.020
 EDS  plan-1  CBG  0.020
 EDS  plan-1  NAK  0.020
 EDS  plan-1  OAH  0.020
 EDS  plan-1  H37  0.020

