# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 20 07:05:47 2022
#   Inital geometry file: a 226 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(n2cc(C[C@H](NC(=O)Cc3ccccc3)C(=O)NCC[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn2)C(O)=O
#
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
 7DB  7DB  "(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{S})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid"  ligand  99  53  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7DB
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
 7DB  C4   C  CH1   0  -0.025  100.0577   92.7301   9.7267
 7DB  C5   C  CH1   0  -0.000   99.3318   92.7346   8.3770
 7DB  C6   C  CH2   0  -0.168   98.0562   91.9191   8.4017
 7DB  C3   C  CH1   0   0.008  101.2982   93.6102   9.5920
 7DB  O2   O  OH1   0  -0.672  102.0817   95.7677   8.8330
 7DB  C2   C  CH1   0   0.046  100.9293   95.0044   9.0975
 7DB  O3   O  OH1   0  -0.669  102.0060   93.7604  10.7981
 7DB  O4   O  OH1   0  -0.667   99.2625   93.2289  10.7754
 7DB  O6   O  OH1   0  -0.664   97.5508   91.8204   7.0917
 7DB  O5   O  O2    0  -0.495   99.0107   94.0518   7.9906
 7DB  C1   C  CH1   0   0.033  100.1358   94.8797   7.7947
 7DB  CBQ  C  CH2   0  -0.464   99.6474   96.2213   7.2792
 7DB  CBE  C  CH2   0  -0.281   99.0632   96.1263   5.8728
 7DB  NAA  N  NH1   0  -0.638   98.6107   97.4052   5.3664
 7DB  C    C  C     0   0.566   99.4470   98.3496   4.9273
 7DB  O    O  O     0  -0.495  100.6627   98.2161   4.8895
 7DB  CA   C  CH1   0  -0.203   98.8175   99.6521   4.4291
 7DB  N    N  NH1   0  -0.650   97.3883   99.7203   4.5931
 7DB  CBS  C  C     0   0.561   96.5227   99.8369   3.5603
 7DB  OBV  O  O     0  -0.467   96.8653   99.8034   2.3915
 7DB  CBT  C  CH2   0  -0.659   95.0678  100.0090   3.9614
 7DB  CBU  C  CR6   0   0.127   94.5413  101.3507   3.5235
 7DB  CBW  C  CR16  0  -0.294   94.4882  102.4112   4.4243
 7DB  CBX  C  CR16  0  -0.243   94.0077  103.6529   4.0303
 7DB  CBY  C  CR16  0  -0.274   93.5788  103.8512   2.7245
 7DB  CBZ  C  CR16  0  -0.235   93.6347  102.8010   1.8177
 7DB  CCA  C  CR16  0  -0.299   94.1139  101.5602   2.2147
 7DB  CB   C  CH2   0  -0.532   99.4966  100.8605   5.0903
 7DB  CG   C  CR5   0   0.161   98.9637  102.1357   4.5390
 7DB  CD1  C  CR15  0  -0.068   98.9941  102.5908   3.2484
 7DB  ND2  N  N     0  -0.294   98.2954  103.0485   5.2821
 7DB  NAJ  N  N     0  -0.087   97.9211  104.0242   4.5331
 7DB  NAI  N  NR5   0  -0.332   98.3250  103.7595   3.3018
 7DB  CAR  C  CT    0   0.386   98.0879  104.6756   2.1938
 7DB  CBA  C  C     0   0.538   99.4576  105.3589   1.9477
 7DB  OBC  O  OH1   0  -0.565   99.6395  106.3915   2.7396
 7DB  OBB  O  O     0  -0.410  100.2644  104.9378   1.1625
 7DB  OAS  O  O2    0  -0.495   97.7718  103.8502   1.1300
 7DB  CAQ  C  CH2   0  -0.542   96.9485  105.6359   2.5004
 7DB  CAP  C  CH1   0   0.048   96.5372  106.3991   1.2422
 7DB  OBD  O  OH1   0  -0.653   95.3925  107.1735   1.4805
 7DB  CAO  C  CH1   0  -0.132   96.2065  105.4058   0.1322
 7DB  NAN  N  NH1   0  -0.626   95.8594  106.1091  -1.0793
 7DB  CAL  C  C     0   0.548   94.9191  105.6991  -1.9440
 7DB  OAM  O  O     0  -0.514   94.2877  104.6535  -1.7976
 7DB  CAK  C  CH3   0  -0.770   94.6776  106.5949  -3.1284
 7DB  CAT  C  CH1   0   0.011   97.4115  104.4823  -0.0916
 7DB  CAU  C  CH1   0  -0.023   97.1586  103.3613  -1.1050
 7DB  OAZ  O  OH1   0  -0.685   95.9964  102.6317  -0.8153
 7DB  CAV  C  CH1   0   0.007   98.3330  102.3654  -1.1581
 7DB  OAY  O  OH1   0  -0.678   99.5733  103.0253  -1.2461
 7DB  CAW  C  CH2   0  -0.153   98.1964  101.4781  -2.3812
 7DB  OAX  O  OH1   0  -0.668   99.1796  100.4707  -2.3307
 7DB  H1   H  HCH1  0   0.228  100.3838   91.6998   9.9328
 7DB  H2   H  HCH1  0   0.210  100.0140   92.2785   7.6390
 7DB  H3   H  HCH2  0   0.201   98.2952   90.9322   8.8207
 7DB  H4   H  HCH2  0   0.199   97.3319   92.3908   9.0778
 7DB  H5   H  HCH1  0   0.215  101.9338   93.1471   8.8215
 7DB  H6   H  HOH1  0   0.449  102.6205   95.7730   9.6311
 7DB  H7   H  HCH1  0   0.205  100.2922   95.4980   9.8476
 7DB  H8   H  HOH1  0   0.453  102.4837   92.9458  10.9822
 7DB  H9   H  HOH1  0   0.455   98.6786   92.5309  11.0851
 7DB  H10  H  HOH1  0   0.453   96.7116   91.3531   7.1286
 7DB  H11  H  HCH1  0   0.204  100.8051   94.4256   7.0422
 7DB  H12  H  HCH2  0   0.250  100.4856   96.9180   7.2717
 7DB  H13  H  HCH2  0   0.230   98.8999   96.6252   7.9684
 7DB  H14  H  HCH2  0   0.255   98.2062   95.4550   5.8555
 7DB  H15  H  HCH2  0   0.238   99.8087   95.7107   5.1908
 7DB  H16  H  HNH1  0   0.404   97.6213   97.5920   5.3586
 7DB  H17  H  HCH1  0   0.299   99.0202   99.6830   3.3562
 7DB  H18  H  HNH1  0   0.410   97.0339   99.8712   5.5263
 7DB  H19  H  HCH2  0   0.291   94.5037   99.2084   3.4778
 7DB  H20  H  HCH2  0   0.277   94.9369   99.8886   5.0376
 7DB  H21  H  HCR6  0   0.251   94.8177  102.2633   5.4460
 7DB  H22  H  HCR6  0   0.256   93.9710  104.4669   4.7431
 7DB  H23  H  HCR6  0   0.256   93.2100  104.8203   2.4135
 7DB  H24  H  HCR6  0   0.252   93.3040  102.9491   0.7976
 7DB  H25  H  HCR6  0   0.248   94.1459  100.7444   1.5034
 7DB  H26  H  HCH2  0   0.279  100.5726  100.7942   4.9313
 7DB  H27  H  HCH2  0   0.271   99.3282  100.8386   6.1697
 7DB  H28  H  HCR5  0   0.323   99.4101  102.1790   2.3448
 7DB  H29  H  HOH1  0   0.497  100.5268  106.7679   2.6188
 7DB  H30  H  HCH2  0   0.287   97.2054  106.3336   3.2968
 7DB  H31  H  HCH2  0   0.291   96.0957  105.0463   2.8443
 7DB  H32  H  HCH1  0   0.228   97.3735  107.0338   0.9073
 7DB  H33  H  HOH1  0   0.458   95.6208  107.8836   2.0898
 7DB  H34  H  HCH1  0   0.284   95.3448  104.8175   0.4581
 7DB  H35  H  HNH1  0   0.409   96.3573  106.9624  -1.2832
 7DB  H36  H  HCH3  0   0.270   94.9156  106.0505  -4.0423
 7DB  H37  H  HCH3  0   0.270   93.6211  106.8573  -3.1723
 7DB  H38  H  HCH3  0   0.254   95.2629  107.5116  -3.1098
 7DB  H39  H  HCH1  0   0.247   98.2372  105.0965  -0.4742
 7DB  H40  H  HCH1  0   0.222   97.0940  103.8490  -2.0893
 7DB  H41  H  HOH1  0   0.461   95.2378  103.1672  -1.1011
 7DB  H42  H  HCH1  0   0.213   98.2817  101.7290  -0.2638
 7DB  H43  H  HOH1  0   0.451   99.8209  103.3554  -0.3752
 7DB  H44  H  HCH2  0   0.188   98.2991  102.1013  -3.2819
 7DB  H45  H  HCH2  0   0.205   97.1867  101.0555  -2.3980
 7DB  H46  H  HOH1  0   0.451   99.0368   99.8781  -3.0739

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
 7DB  CAK  CAL  single    1.504  0.020  1.504
 7DB  OAM  CAL  double    1.230  0.020  1.230
 7DB  CAW  OAX  single    1.409  0.020  1.409
 7DB  CAW  CAV  single    1.517  0.020  1.517
 7DB  CAL  NAN  single    1.342  0.020  1.342
 7DB  OAZ  CAU  single    1.402  0.020  1.402
 7DB  CAU  CAV  single    1.541  0.020  1.541
 7DB  CAU  CAT  single    1.532  0.020  1.532
 7DB  NAN  CAO  single    1.443  0.020  1.443
 7DB  CAV  OAY  single    1.408  0.020  1.408
 7DB  CAO  CAT  single    1.535  0.020  1.535
 7DB  CAO  CAP  single    1.526  0.020  1.526
 7DB  CAT  OAS  single    1.422  0.020  1.422
 7DB  OAS  CAR  single    1.383  0.020  1.383
 7DB  CAP  OBD  single    1.402  0.020  1.402
 7DB  CAP  CAQ  single    1.528  0.020  1.528
 7DB  OBB  CBA  double    1.202  0.020  1.202
 7DB  CAR  CAQ  single    1.521  0.020  1.521
 7DB  CAR  CBA  single    1.550  0.020  1.550
 7DB  CAR  NAI  single    1.457  0.020  1.457
 7DB  CBA  OBC  single    1.314  0.020  1.314
 7DB  NAI  CD1  aromatic  1.348  0.020  1.348
 7DB  NAI  NAJ  aromatic  1.323  0.020  1.323
 7DB  CD1  CG   aromatic  1.369  0.020  1.369
 7DB  OBV  CBS  double    1.218  0.020  1.218
 7DB  CBZ  CCA  aromatic  1.388  0.020  1.388
 7DB  CBZ  CBY  aromatic  1.389  0.020  1.389
 7DB  CCA  CBU  aromatic  1.393  0.020  1.393
 7DB  NAJ  ND2  aromatic  1.286  0.020  1.286
 7DB  CG   CB   single    1.488  0.020  1.488
 7DB  CG   ND2  aromatic  1.353  0.020  1.353
 7DB  CBY  CBX  aromatic  1.389  0.020  1.389
 7DB  CA   CB   single    1.536  0.020  1.536
 7DB  CA   C    single    1.530  0.020  1.530
 7DB  CA   N    single    1.440  0.020  1.440
 7DB  CBS  N    single    1.353  0.020  1.353
 7DB  CBS  CBT  single    1.519  0.020  1.519
 7DB  O    C    double    1.224  0.020  1.224
 7DB  C    NAA  single    1.336  0.020  1.336
 7DB  CBU  CBT  single    1.506  0.020  1.506
 7DB  CBU  CBW  aromatic  1.392  0.020  1.392
 7DB  CBX  CBW  aromatic  1.388  0.020  1.388
 7DB  NAA  CBE  single    1.448  0.020  1.448
 7DB  CBE  CBQ  single    1.526  0.020  1.526
 7DB  CBQ  C1   single    1.518  0.020  1.518
 7DB  O2   C2   single    1.407  0.020  1.407
 7DB  C1   C2   single    1.530  0.020  1.530
 7DB  C1   O5   single    1.411  0.020  1.411
 7DB  C2   C3   single    1.525  0.020  1.525
 7DB  O5   C5   single    1.410  0.020  1.410
 7DB  C3   O3   single    1.406  0.020  1.406
 7DB  C3   C4   single    1.527  0.020  1.527
 7DB  C5   C4   single    1.533  0.020  1.533
 7DB  C5   C6   single    1.514  0.020  1.514
 7DB  O6   C6   single    1.408  0.020  1.408
 7DB  C4   O4   single    1.407  0.020  1.407
 7DB  C4   H1   single    0.970  0.020  1.090
 7DB  C5   H2   single    0.970  0.020  1.090
 7DB  C6   H3   single    0.970  0.020  1.090
 7DB  C6   H4   single    0.970  0.020  1.090
 7DB  C3   H5   single    0.970  0.020  1.090
 7DB  O2   H6   single    0.850  0.020  0.980
 7DB  C2   H7   single    0.970  0.020  1.090
 7DB  O3   H8   single    0.850  0.020  0.980
 7DB  O4   H9   single    0.850  0.020  0.980
 7DB  O6   H10  single    0.850  0.020  0.980
 7DB  C1   H11  single    0.970  0.020  1.090
 7DB  CBQ  H12  single    0.970  0.020  1.090
 7DB  CBQ  H13  single    0.970  0.020  1.090
 7DB  CBE  H14  single    0.970  0.020  1.090
 7DB  CBE  H15  single    0.970  0.020  1.090
 7DB  NAA  H16  single    0.860  0.020  1.020
 7DB  CA   H17  single    0.970  0.020  1.090
 7DB  N    H18  single    0.860  0.020  1.020
 7DB  CBT  H19  single    0.970  0.020  1.090
 7DB  CBT  H20  single    0.970  0.020  1.090
 7DB  CBW  H21  single    0.930  0.020  1.080
 7DB  CBX  H22  single    0.930  0.020  1.080
 7DB  CBY  H23  single    0.930  0.020  1.080
 7DB  CBZ  H24  single    0.930  0.020  1.080
 7DB  CCA  H25  single    0.930  0.020  1.080
 7DB  CB   H26  single    0.970  0.020  1.090
 7DB  CB   H27  single    0.970  0.020  1.090
 7DB  CD1  H28  single    0.930  0.020  1.080
 7DB  OBC  H29  single    0.850  0.020  0.980
 7DB  CAQ  H30  single    0.970  0.020  1.090
 7DB  CAQ  H31  single    0.970  0.020  1.090
 7DB  CAP  H32  single    0.970  0.020  1.090
 7DB  OBD  H33  single    0.850  0.020  0.980
 7DB  CAO  H34  single    0.970  0.020  1.090
 7DB  NAN  H35  single    0.860  0.020  1.020
 7DB  CAK  H36  single    0.970  0.020  1.090
 7DB  CAK  H37  single    0.970  0.020  1.090
 7DB  CAK  H38  single    0.970  0.020  1.090
 7DB  CAT  H39  single    0.970  0.020  1.090
 7DB  CAU  H40  single    0.970  0.020  1.090
 7DB  OAZ  H41  single    0.850  0.020  0.980
 7DB  CAV  H42  single    0.970  0.020  1.090
 7DB  OAY  H43  single    0.850  0.020  0.980
 7DB  CAW  H44  single    0.970  0.020  1.090
 7DB  CAW  H45  single    0.970  0.020  1.090
 7DB  OAX  H46  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
 7DB  H1   C4   O4   111.09  3.000
 7DB  H1   C4   C3   108.39  3.000
 7DB  O4   C4   C3   108.70  3.000
 7DB  H1   C4   C5   107.94  3.000
 7DB  O4   C4   C5   112.80  3.000
 7DB  C3   C4   C5   107.78  3.000
 7DB  H2   C5   O5   110.10  3.000
 7DB  H2   C5   C6   108.00  3.000
 7DB  O5   C5   C6   108.41  3.000
 7DB  H2   C5   C4   107.16  3.000
 7DB  C6   C5   C4   112.53  3.000
 7DB  O5   C5   C4   110.61  3.000
 7DB  H4   C6   H3   107.15  3.000
 7DB  H4   C6   O6   111.51  3.000
 7DB  H3   C6   O6   111.72  3.000
 7DB  H4   C6   C5   109.55  3.000
 7DB  H3   C6   C5   107.86  3.000
 7DB  O6   C6   C5   108.97  3.000
 7DB  H5   C3   O3   110.76  3.000
 7DB  H5   C3   C2   107.30  3.000
 7DB  O3   C3   C2   107.59  3.000
 7DB  H5   C3   C4   106.76  3.000
 7DB  O3   C3   C4   113.25  3.000
 7DB  C2   C3   C4   111.04  3.000
 7DB  H6   O2   C2   107.78  3.000
 7DB  H7   C2   C1   108.45  3.000
 7DB  H7   C2   O2   111.03  3.000
 7DB  C1   C2   O2   107.98  3.000
 7DB  H7   C2   C3   109.20  3.000
 7DB  C1   C2   C3   109.09  3.000
 7DB  O2   C2   C3   111.02  3.000
 7DB  H8   O3   C3   108.88  3.000
 7DB  H9   O4   C4   109.02  3.000
 7DB  H10  O6   C6   108.17  3.000
 7DB  C1   O5   C5   113.88  3.000
 7DB  H11  C1   CBQ  109.08  3.000
 7DB  H11  C1   O5   109.67  3.000
 7DB  CBQ  C1   O5   108.01  3.000
 7DB  H11  C1   C2   107.41  3.000
 7DB  O5   C1   C2   110.07  3.000
 7DB  CBQ  C1   C2   112.57  3.000
 7DB  H13  CBQ  H12  107.08  3.000
 7DB  H13  CBQ  CBE  110.00  3.000
 7DB  H12  CBQ  CBE  109.14  3.000
 7DB  H13  CBQ  C1   109.40  3.000
 7DB  H12  CBQ  C1   108.65  3.000
 7DB  CBE  CBQ  C1   112.41  3.000
 7DB  H15  CBE  H14  107.02  3.000
 7DB  H15  CBE  NAA  109.33  3.000
 7DB  H14  CBE  NAA  107.04  3.000
 7DB  H15  CBE  CBQ  109.75  3.000
 7DB  H14  CBE  CBQ  110.75  3.000
 7DB  NAA  CBE  CBQ  112.76  3.000
 7DB  H16  NAA  C    118.78  3.000
 7DB  H16  NAA  CBE  118.27  3.000
 7DB  C    NAA  CBE  122.94  3.000
 7DB  CA   C    O    119.44  3.000
 7DB  O    C    NAA  123.72  3.000
 7DB  CA   C    NAA  116.83  3.000
 7DB  H17  CA   CB   108.58  3.000
 7DB  H17  CA   N    107.13  3.000
 7DB  CB   CA   N    110.64  3.000
 7DB  H17  CA   C    105.52  3.000
 7DB  N    CA   C    114.30  3.000
 7DB  CB   CA   C    110.35  3.000
 7DB  H18  N    CBS  117.92  3.000
 7DB  H18  N    CA   117.43  3.000
 7DB  CBS  N    CA   123.52  3.000
 7DB  CBT  CBS  OBV  121.72  3.000
 7DB  CBT  CBS  N    114.90  3.000
 7DB  OBV  CBS  N    123.38  3.000
 7DB  H20  CBT  H19  107.10  3.000
 7DB  H20  CBT  CBU  110.07  3.000
 7DB  H19  CBT  CBU  110.10  3.000
 7DB  H20  CBT  CBS  111.29  3.000
 7DB  H19  CBT  CBS  107.14  3.000
 7DB  CBU  CBT  CBS  111.03  3.000
 7DB  CCA  CBU  CBW  118.79  3.000
 7DB  CBW  CBU  CBT  120.24  3.000
 7DB  CCA  CBU  CBT  120.96  3.000
 7DB  H21  CBW  CBX  119.66  3.000
 7DB  H21  CBW  CBU  119.62  3.000
 7DB  CBX  CBW  CBU  120.72  3.000
 7DB  H22  CBX  CBY  120.08  3.000
 7DB  H22  CBX  CBW  119.82  3.000
 7DB  CBY  CBX  CBW  120.09  3.000
 7DB  H23  CBY  CBZ  120.21  3.000
 7DB  H23  CBY  CBX  120.21  3.000
 7DB  CBZ  CBY  CBX  119.58  3.000
 7DB  H24  CBZ  CCA  119.82  3.000
 7DB  H24  CBZ  CBY  119.97  3.000
 7DB  CCA  CBZ  CBY  120.21  3.000
 7DB  H25  CCA  CBZ  119.72  3.000
 7DB  H25  CCA  CBU  119.66  3.000
 7DB  CBZ  CCA  CBU  120.61  3.000
 7DB  H27  CB   H26  107.16  3.000
 7DB  H27  CB   CG   109.14  3.000
 7DB  H26  CB   CG   110.59  3.000
 7DB  H27  CB   CA   109.96  3.000
 7DB  H26  CB   CA   109.02  3.000
 7DB  CG   CB   CA   110.88  3.000
 7DB  ND2  CG   CD1  107.72  3.000
 7DB  ND2  CG   CB   123.46  3.000
 7DB  CD1  CG   CB   128.78  3.000
 7DB  H28  CD1  NAI  123.84  3.000
 7DB  H28  CD1  CG   132.28  3.000
 7DB  NAI  CD1  CG   103.88  3.000
 7DB  NAJ  ND2  CG   109.62  3.000
 7DB  NAI  NAJ  ND2  107.55  3.000
 7DB  CAR  NAI  NAJ  122.17  3.000
 7DB  NAJ  NAI  CD1  111.23  3.000
 7DB  CAR  NAI  CD1  126.57  3.000
 7DB  CAQ  CAR  OAS  111.13  3.000
 7DB  CAQ  CAR  CBA  114.55  3.000
 7DB  OAS  CAR  CBA  110.05  3.000
 7DB  CBA  CAR  NAI  104.72  3.000
 7DB  CAQ  CAR  NAI  111.44  3.000
 7DB  OAS  CAR  NAI  104.29  3.000
 7DB  OBB  CBA  OBC  125.18  3.000
 7DB  OBC  CBA  CAR  111.90  3.000
 7DB  OBB  CBA  CAR  122.84  3.000
 7DB  H29  OBC  CBA  110.85  3.000
 7DB  CAT  OAS  CAR  116.96  3.000
 7DB  H31  CAQ  H30  107.43  3.000
 7DB  H31  CAQ  CAP  108.59  3.000
 7DB  H30  CAQ  CAP  110.21  3.000
 7DB  H31  CAQ  CAR  107.91  3.000
 7DB  H30  CAQ  CAR  112.02  3.000
 7DB  CAP  CAQ  CAR  110.55  3.000
 7DB  H32  CAP  CAO  108.56  3.000
 7DB  H32  CAP  OBD  110.67  3.000
 7DB  CAO  CAP  OBD  107.83  3.000
 7DB  H32  CAP  CAQ  109.49  3.000
 7DB  OBD  CAP  CAQ  110.83  3.000
 7DB  CAO  CAP  CAQ  109.41  3.000
 7DB  H33  OBD  CAP  108.73  3.000
 7DB  H34  CAO  CAT  109.79  3.000
 7DB  H34  CAO  NAN  108.84  3.000
 7DB  CAT  CAO  NAN  111.08  3.000
 7DB  H34  CAO  CAP  107.71  3.000
 7DB  CAT  CAO  CAP  109.12  3.000
 7DB  NAN  CAO  CAP  110.22  3.000
 7DB  H35  NAN  CAL  118.30  3.000
 7DB  H35  NAN  CAO  117.59  3.000
 7DB  CAL  NAN  CAO  124.11  3.000
 7DB  CAK  CAL  OAM  121.15  3.000
 7DB  OAM  CAL  NAN  122.87  3.000
 7DB  CAK  CAL  NAN  115.97  3.000
 7DB  H38  CAK  H37  108.63  3.000
 7DB  H38  CAK  H36  108.52  3.000
 7DB  H37  CAK  H36  107.35  3.000
 7DB  H38  CAK  CAL  113.70  3.000
 7DB  H37  CAK  CAL  109.32  3.000
 7DB  H36  CAK  CAL  109.12  3.000
 7DB  H39  CAT  CAU  107.63  3.000
 7DB  H39  CAT  CAO  107.74  3.000
 7DB  CAU  CAT  CAO  114.02  3.000
 7DB  H39  CAT  OAS  110.95  3.000
 7DB  CAO  CAT  OAS  109.96  3.000
 7DB  CAU  CAT  OAS  106.54  3.000
 7DB  H40  CAU  CAV  107.48  3.000
 7DB  H40  CAU  OAZ  111.51  3.000
 7DB  CAV  CAU  OAZ  107.61  3.000
 7DB  H40  CAU  CAT  106.08  3.000
 7DB  CAV  CAU  CAT  111.71  3.000
 7DB  OAZ  CAU  CAT  112.38  3.000
 7DB  H41  OAZ  CAU  107.43  3.000
 7DB  H42  CAV  CAW  108.26  3.000
 7DB  H42  CAV  OAY  111.32  3.000
 7DB  CAW  CAV  OAY  107.64  3.000
 7DB  H42  CAV  CAU  108.10  3.000
 7DB  OAY  CAV  CAU  111.76  3.000
 7DB  CAW  CAV  CAU  109.71  3.000
 7DB  H43  OAY  CAV  109.30  3.000
 7DB  H45  CAW  H44  106.99  3.000
 7DB  H45  CAW  OAX  111.61  3.000
 7DB  H44  CAW  OAX  111.67  3.000
 7DB  H45  CAW  CAV  108.73  3.000
 7DB  H44  CAW  CAV  108.68  3.000
 7DB  OAX  CAW  CAV  109.06  3.000
 7DB  H46  OAX  CAW  108.03  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
 7DB  CONST_01  CBY  CBZ  CCA  CBU     0.00   0.0  0
 7DB  CONST_02  CBY  CBX  CBW  CBU     0.00   0.0  0
 7DB  CONST_03  CBZ  CCA  CBU  CBW     0.00   0.0  0
 7DB  CONST_04  CBZ  CBY  CBX  CBW     0.00   0.0  0
 7DB  CONST_05  CCA  CBZ  CBY  CBX     0.00   0.0  0
 7DB  CONST_06  CCA  CBU  CBW  CBX     0.00   0.0  0
 7DB  CONST_07  NAJ  NAI  CD1  CG      0.00   0.0  0
 7DB  CONST_08  NAI  NAJ  ND2  CG      0.00   0.0  0
 7DB  CONST_09  ND2  NAJ  NAI  CD1     0.00   0.0  0
 7DB  CONST_10  NAJ  ND2  CG   CD1     0.00   0.0  0
 7DB  CONST_11  NAI  CD1  CG   ND2     0.00   0.0  0
 7DB  CONST_12  CAR  NAI  CD1  CG    180.00   0.0  0
 7DB  CONST_13  CAR  NAI  NAJ  ND2   180.00   0.0  0
 7DB  CONST_14  CBZ  CCA  CBU  CBT   180.00   0.0  0
 7DB  CONST_15  CBX  CBW  CBU  CBT   180.00   0.0  0
 7DB  CONST_16  NAI  CD1  CG   CB    180.00   0.0  0
 7DB  CONST_17  NAJ  ND2  CG   CB    180.00   0.0  0
 7DB  CONST_18  H24  CBZ  CCA  CBU   180.00   0.0  0
 7DB  CONST_19  H22  CBX  CBW  CBU   180.00   0.0  0
 7DB  CONST_20  H25  CCA  CBU  CBW   180.00   0.0  0
 7DB  CONST_21  H23  CBY  CBX  CBW   180.00   0.0  0
 7DB  CONST_22  H24  CBZ  CBY  CBX   180.00   0.0  0
 7DB  CONST_23  H25  CCA  CBZ  CBY   180.00   0.0  0
 7DB  CONST_24  H21  CBW  CBX  CBY   180.00   0.0  0
 7DB  CONST_25  H22  CBX  CBY  CBZ   180.00   0.0  0
 7DB  CONST_26  H23  CBY  CBZ  CCA   180.00   0.0  0
 7DB  CONST_27  H21  CBW  CBU  CCA   180.00   0.0  0
 7DB  CONST_28  H28  CD1  CG   ND2   180.00   0.0  0
 7DB  CONST_29  H28  CD1  NAI  NAJ   180.00   0.0  0
 7DB  CONST_30  H28  CD1  NAI  CAR     0.00   0.0  0
 7DB  CONST_31  CAK  CAL  NAN  CAO   180.00   0.0  0
 7DB  CONST_32  OAM  CAL  NAN  CAO     0.00   0.0  0
 7DB  CONST_33  H29  OBC  CBA  CAR   180.00   0.0  0
 7DB  CONST_34  CA   C    NAA  CBE   180.00   0.0  0
 7DB  CONST_35  O    C    NAA  CBE     0.00   0.0  0
 7DB  CONST_36  OBV  CBS  N    CA      0.00   0.0  0
 7DB  CONST_37  CBT  CBS  N    CA    180.00   0.0  0
 7DB  CONST_38  H16  NAA  C    O     180.00   0.0  0
 7DB  CONST_39  H16  NAA  C    CA      0.00   0.0  0
 7DB  CONST_40  H18  N    CBS  OBV   180.00   0.0  0
 7DB  CONST_41  H18  N    CBS  CBT     0.00   0.0  0
 7DB  CONST_42  H35  NAN  CAL  OAM   180.00   0.0  0
 7DB  CONST_43  H35  NAN  CAL  CAK     0.00   0.0  0
 7DB  CONST_44  H29  OBC  CBA  OBB     0.00   0.0  0
 7DB  Var_01    CD1  CG   CB   CA    -60.58  30.0  1
 7DB  Var_02    ND2  CG   CB   CA    116.86  30.0  1
 7DB  Var_03    CCA  CBU  CBT  CBS    81.24  30.0  2
 7DB  Var_04    CBW  CBU  CBT  CBS   -98.05  30.0  2
 7DB  Var_05    H19  CBT  CBU  CBW   143.47  30.0  2
 7DB  Var_06    H20  CBT  CBU  CBW    25.64  30.0  2
 7DB  Var_07    H19  CBT  CBU  CCA   -37.24  30.0  2
 7DB  Var_08    H20  CBT  CBU  CCA  -155.07  30.0  2
 7DB  Var_09    H26  CB   CG   CD1    60.48  30.0  2
 7DB  Var_10    H27  CB   CG   CD1   178.13  30.0  2
 7DB  Var_11    H26  CB   CG   ND2  -122.07  30.0  2
 7DB  Var_12    H27  CB   CG   ND2    -4.42  30.0  2
 7DB  Var_13    NAA  CBE  CBQ  C1   -179.25  30.0  1
 7DB  Var_14    CBU  CBT  CBS  N     116.01  30.0  3
 7DB  Var_15    CBU  CBT  CBS  OBV   -64.26  30.0  3
 7DB  Var_16    H14  CBE  CBQ  C1     60.83  30.0  1
 7DB  Var_17    H15  CBE  CBQ  C1    -57.11  30.0  1
 7DB  Var_18    C    NAA  CBE  CBQ    75.71  30.0  1
 7DB  Var_19    H16  NAA  CBE  CBQ  -103.42  30.0  1
 7DB  Var_20    H12  CBQ  CBE  NAA   -58.63  30.0  3
 7DB  Var_21    H13  CBQ  CBE  NAA    58.58  30.0  3
 7DB  Var_22    H14  CBE  NAA  C    -162.25  30.0  3
 7DB  Var_23    H15  CBE  NAA  C     -46.67  30.0  3
 7DB  Var_24    H19  CBT  CBS  N    -123.73  30.0  3
 7DB  Var_25    H20  CBT  CBS  N      -6.97  30.0  3
 7DB  Var_26    H19  CBT  CBS  OBV    55.99  30.0  3
 7DB  Var_27    H20  CBT  CBS  OBV   172.76  30.0  3
 7DB  Var_28    H36  CAK  CAL  NAN   117.83  30.0  3
 7DB  Var_29    H37  CAK  CAL  NAN  -125.04  30.0  3
 7DB  Var_30    H38  CAK  CAL  NAN    -3.46  30.0  3
 7DB  Var_31    H36  CAK  CAL  OAM   -61.80  30.0  3
 7DB  Var_32    H37  CAK  CAL  OAM    55.33  30.0  3
 7DB  Var_33    H38  CAK  CAL  OAM   176.91  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
 7DB  chir_01  C4   C3   C5   O4   positiv
 7DB  chir_02  C5   O5   C4   C6   negativ
 7DB  chir_03  C3   O3   C4   C2   negativ
 7DB  chir_04  C2   O2   C3   C1   positiv
 7DB  chir_05  C1   O5   CBQ  C2   negativ
 7DB  chir_06  CA   CB   C    N    negativ
 7DB  chir_07  CAR  NAI  CAQ  OAS  positiv
 7DB  chir_08  CAP  OBD  CAO  CAQ  positiv
 7DB  chir_09  CAO  NAN  CAT  CAP  negativ
 7DB  chir_10  CAT  OAS  CAU  CAO  negativ
 7DB  chir_11  CAU  OAZ  CAT  CAV  negativ
 7DB  chir_12  CAV  OAY  CAU  CAW  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
 7DB  plan-1  CB   0.020
 7DB  plan-1  CG   0.020
 7DB  plan-1  CD1  0.020
 7DB  plan-1  ND2  0.020
 7DB  plan-1  NAJ  0.020
 7DB  plan-1  NAI  0.020
 7DB  plan-1  CAR  0.020
 7DB  plan-1  H28  0.020
 7DB  plan-2  CBT  0.020
 7DB  plan-2  CBU  0.020
 7DB  plan-2  CBW  0.020
 7DB  plan-2  CBX  0.020
 7DB  plan-2  CBY  0.020
 7DB  plan-2  CBZ  0.020
 7DB  plan-2  CCA  0.020
 7DB  plan-2  H21  0.020
 7DB  plan-2  H22  0.020
 7DB  plan-2  H23  0.020
 7DB  plan-2  H24  0.020
 7DB  plan-2  H25  0.020
 7DB  plan-3  CA   0.020
 7DB  plan-3  N    0.020
 7DB  plan-3  CBS  0.020
 7DB  plan-3  OBV  0.020
 7DB  plan-3  CBT  0.020
 7DB  plan-3  H18  0.020
 7DB  plan-4  CAO  0.020
 7DB  plan-4  NAN  0.020
 7DB  plan-4  CAL  0.020
 7DB  plan-4  OAM  0.020
 7DB  plan-4  CAK  0.020
 7DB  plan-4  H35  0.020
 7DB  plan-5  CBE  0.020
 7DB  plan-5  NAA  0.020
 7DB  plan-5  C    0.020
 7DB  plan-5  O    0.020
 7DB  plan-5  CA   0.020
 7DB  plan-5  H16  0.020
 7DB  plan-6  CAR  0.020
 7DB  plan-6  CBA  0.020
 7DB  plan-6  OBC  0.020
 7DB  plan-6  OBB  0.020
 7DB  plan-6  H29  0.020

