# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 22:37:19 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(COCc5sccc5)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
#
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
 9PK  9PK  (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol  ligand  85  46  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9PK
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
 9PK  C4   C  CH1   0   0.065    4.1927   1.2833   2.1812
 9PK  C5   C  CH1   0  -0.042    2.8446   1.6504   2.8227
 9PK  C6   C  CH2   0  -0.155    3.0317   2.5139   4.0515
 9PK  C3   C  CH1   0  -0.029    3.9658   0.5320   0.8727
 9PK  CBT  C  CR15  0  -0.153  -10.0140  -2.6539  -0.2781
 9PK  CBS  C  CR15  0  -0.204  -10.4333  -2.5986   1.0808
 9PK  CBR  C  CR15  0  -0.491   -9.3938  -2.4150   1.9388
 9PK  SBQ  S  S2    0   0.282   -7.8983  -2.3118   1.1051
 9PK  CBP  C  CR5   0  -0.278   -8.6671  -2.5172  -0.4231
 9PK  CBN  C  CH2   0  -0.163   -7.8543  -2.5783  -1.6687
 9PK  OBO  O  O2    0  -0.503   -6.8787  -1.5661  -1.6104
 9PK  CBL  C  CR5   0   0.120   -4.8405  -0.6860  -2.3226
 9PK  CBH  C  CR15  0  -0.100   -4.5121  -0.1346  -1.1143
 9PK  NBK  N  N     0  -0.216   -3.9501  -0.2448  -3.2383
 9PK  NBJ  N  N     0  -0.131   -3.1029   0.5351  -2.6663
 9PK  NBI  N  NR5   0  -0.344   -3.4242   0.6117  -1.3857
 9PK  CAG  C  CH1   0   0.217   -2.6891   1.4570  -0.4799
 9PK  CAK  C  CH1   0  -0.014   -1.1811   1.3664  -0.7235
 9PK  OBA  O  OH1   0  -0.665   -0.7258   0.0593  -0.5142
 9PK  OAY  O  O2    0  -0.487   -3.1418   2.7633  -0.6572
 9PK  CAI  C  CH1   0  -0.041   -2.5900   3.6571   0.2949
 9PK  CAJ  C  CH2   0  -0.110   -3.2308   5.0088   0.0740
 9PK  OBB  O  OH1   0  -0.642   -4.6100   4.9065   0.3272
 9PK  CAH  C  CH1   0   0.029   -1.0608   3.7139   0.1465
 9PK  OAZ  O  OH1   0  -0.646   -0.4848   4.5000   1.1552
 9PK  CAL  C  CH1   0   0.030   -0.4845   2.3057   0.2570
 9PK  O1   O  O2    0  -0.518    0.8950   2.3533  -0.0364
 9PK  C1   C  CH1   0   0.258    1.7325   1.6079   0.7721
 9PK  C2   C  CH1   0  -0.010    3.0009   1.2997  -0.0229
 9PK  O2   O  OH1   0  -0.614    2.7205   0.5163  -1.1521
 9PK  O5   O  O2    0  -0.450    2.0507   2.3688   1.9031
 9PK  O6   O  OH1   0  -0.696    1.7838   2.7204   4.6656
 9PK  O4   O  OH1   0  -0.672    4.9526   0.4592   3.0281
 9PK  O3   O  O2    0  -0.417    5.2286   0.3804   0.2525
 9PK  CAM  C  CH1   0   0.267    5.4643  -0.7917  -0.4398
 9PK  OBD  O  O2    0  -0.528    5.6165  -1.8399   0.4817
 9PK  CAO  C  CH1   0   0.000    5.7849  -3.0925  -0.1467
 9PK  CAP  C  CH2   0  -0.143    5.7704  -4.1634   0.9220
 9PK  OBG  O  OH1   0  -0.639    4.5075  -4.1691   1.5433
 9PK  CAN  C  CH1   0   0.037    7.0961  -3.0832  -0.9352
 9PK  OBE  O  OH1   0  -0.693    7.2271  -4.3176  -1.5947
 9PK  CAR  C  CH1   0  -0.009    7.0876  -1.9253  -1.9281
 9PK  OBC  O  OH1   0  -0.712    8.3510  -1.8960  -2.5486
 9PK  CAQ  C  CH1   0  -0.030    6.7601  -0.6140  -1.2266
 9PK  OBF  O  OH1   0  -0.700    6.6483   0.3824  -2.2110
 9PK  H1   H  HCH1  0   0.260    4.7257   2.2170   1.9482
 9PK  H2   H  HCH1  0   0.151    2.3356   0.7164   3.1153
 9PK  H3   H  HCH2  0   0.216    3.7296   2.0065   4.7274
 9PK  H4   H  HCH2  0   0.199    3.5034   3.4603   3.7514
 9PK  H5   H  HCH1  0   0.246    3.5290  -0.4488   1.1083
 9PK  H7   H  HCR5  0   0.264  -11.4629  -2.6810   1.3983
 9PK  H8   H  HCR5  0   0.275   -9.4267  -2.3182   3.0131
 9PK  H9   H  HCH2  0   0.173   -7.3739  -3.5625  -1.7631
 9PK  H10  H  HCH2  0   0.281   -8.5151  -2.4614  -2.5371
 9PK  H11  H  HCH2  0   0.217   -5.5409  -2.6509  -2.7547
 9PK  H12  H  HCH2  0   0.267   -6.3849  -1.3700  -3.6205
 9PK  H13  H  HCR5  0   0.302   -4.9415  -0.2102  -0.1303
 9PK  H14  H  HCH1  0   0.258   -2.9154   1.0921   0.5314
 9PK  H15  H  HCH1  0   0.267   -0.9702   1.7154  -1.7417
 9PK  H16  H  HOH1  0   0.458   -0.7069  -0.4074  -1.3544
 9PK  H17  H  HCH1  0   0.197   -2.8246   3.3069   1.3129
 9PK  H18  H  HCH2  0   0.144   -2.7509   5.7300   0.7452
 9PK  H19  H  HCH2  0   0.209   -3.0250   5.3387  -0.9539
 9PK  H20  H  HOH1  0   0.471   -5.0013   5.7729   0.1847
 9PK  H21  H  HCH1  0   0.207   -0.8252   4.1057  -0.8538
 9PK  H22  H  HOH1  0   0.442   -0.4464   5.4127   0.8566
 9PK  H23  H  HCH1  0   0.252   -0.6500   1.9440   1.2823
 9PK  H24  H  HCH1  0   0.277    1.2544   0.6634   1.0813
 9PK  H25  H  HCH1  0   0.203    3.4669   2.2579  -0.3018
 9PK  H26  H  HOH1  0   0.450    2.1216   1.0102  -1.7216
 9PK  H27  H  HOH1  0   0.461    1.9295   3.2329   5.4656
 9PK  H28  H  HOH1  0   0.437    5.5030   1.0116   3.5892
 9PK  H29  H  HCH1  0   0.155    4.6407  -1.0260  -1.1334
 9PK  H30  H  HCH1  0   0.212    4.9564  -3.2779  -0.8509
 9PK  H31  H  HCH2  0   0.188    5.9916  -5.1254   0.4491
 9PK  H32  H  HCH2  0   0.197    6.5791  -3.9625   1.6389
 9PK  H33  H  HOH1  0   0.466    4.4688  -4.9328   2.1256
 9PK  H34  H  HCH1  0   0.191    7.9217  -2.9252  -0.2226
 9PK  H35  H  HOH1  0   0.459    8.0461  -4.3017  -2.1012
 9PK  H36  H  HCH1  0   0.256    6.2942  -2.1245  -2.6662
 9PK  H37  H  HOH1  0   0.451    8.3071  -1.3148  -3.3142
 9PK  H38  H  HCH1  0   0.259    7.5630  -0.3851  -0.5087
 9PK  H39  H  HOH1  0   0.451    6.5512   1.2336  -1.7726
 9PK  CBM  C  CH2   0  -0.190   -5.9407  -1.6321  -2.6515
 9PK  H6   H  HCR5  0   0.263  -10.6878  -2.7885  -1.1131

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
 9PK  CBR  CBS  aromatic  1.360  0.020  1.360
 9PK  CBR  SBQ  aromatic  1.715  0.020  1.715
 9PK  CBS  CBT  aromatic  1.423  0.020  1.423
 9PK  SBQ  CBP  aromatic  1.723  0.020  1.723
 9PK  OBE  CAN  single    1.406  0.020  1.406
 9PK  CAP  OBG  single    1.408  0.020  1.408
 9PK  CAP  CAO  single    1.513  0.020  1.513
 9PK  CBT  CBP  aromatic  1.362  0.020  1.362
 9PK  CBP  CBN  single    1.489  0.020  1.489
 9PK  CAN  CAO  single    1.530  0.020  1.530
 9PK  CAN  CAR  single    1.525  0.020  1.525
 9PK  CAO  OBD  single    1.412  0.020  1.412
 9PK  OBC  CAR  single    1.408  0.020  1.408
 9PK  CAR  CAQ  single    1.523  0.020  1.523
 9PK  CBN  OBO  single    1.407  0.020  1.407
 9PK  OBD  CAM  single    1.404  0.020  1.404
 9PK  OBO  CBM  single    1.403  0.020  1.403
 9PK  CAQ  CAM  single    1.526  0.020  1.526
 9PK  CAQ  OBF  single    1.405  0.020  1.405
 9PK  CAM  O3   single    1.382  0.020  1.382
 9PK  CBM  CBL  single    1.488  0.020  1.488
 9PK  OBA  CAK  single    1.400  0.020  1.400
 9PK  CBL  NBK  aromatic  1.351  0.020  1.351
 9PK  CBL  CBH  aromatic  1.368  0.020  1.368
 9PK  O3   C3   single    1.415  0.020  1.415
 9PK  O4   C4   single    1.405  0.020  1.405
 9PK  O2   C2   single    1.403  0.020  1.403
 9PK  C3   C4   single    1.526  0.020  1.526
 9PK  C3   C2   single    1.524  0.020  1.524
 9PK  NBK  NBJ  aromatic  1.286  0.020  1.286
 9PK  CBH  NBI  aromatic  1.347  0.020  1.347
 9PK  NBJ  NBI  aromatic  1.323  0.020  1.323
 9PK  C4   C5   single    1.537  0.020  1.537
 9PK  C2   C1   single    1.528  0.020  1.528
 9PK  NBI  CAG  single    1.441  0.020  1.441
 9PK  C5   C6   single    1.513  0.020  1.513
 9PK  C5   O5   single    1.411  0.020  1.411
 9PK  C1   O1   single    1.382  0.020  1.382
 9PK  C1   O5   single    1.400  0.020  1.400
 9PK  CAK  CAG  single    1.530  0.020  1.530
 9PK  CAK  CAL  single    1.526  0.020  1.526
 9PK  CAG  OAY  single    1.394  0.020  1.394
 9PK  O1   CAL  single    1.411  0.020  1.411
 9PK  C6   O6   single    1.406  0.020  1.406
 9PK  CAL  CAH  single    1.526  0.020  1.526
 9PK  OAY  CAI  single    1.418  0.020  1.418
 9PK  CAH  CAI  single    1.537  0.020  1.537
 9PK  CAH  OAZ  single    1.403  0.020  1.403
 9PK  CAI  CAJ  single    1.512  0.020  1.512
 9PK  CAJ  OBB  single    1.406  0.020  1.406
 9PK  C4   H1   single    0.970  0.020  1.090
 9PK  C5   H2   single    0.970  0.020  1.090
 9PK  C6   H3   single    0.970  0.020  1.090
 9PK  C6   H4   single    0.970  0.020  1.090
 9PK  C3   H5   single    0.970  0.020  1.090
 9PK  CBT  H6   single    0.930  0.020  1.080
 9PK  CBS  H7   single    0.930  0.020  1.080
 9PK  CBR  H8   single    0.930  0.020  1.080
 9PK  CBN  H9   single    0.970  0.020  1.090
 9PK  CBN  H10  single    0.970  0.020  1.090
 9PK  CBM  H11  single    0.970  0.020  1.090
 9PK  CBM  H12  single    0.970  0.020  1.090
 9PK  CBH  H13  single    0.930  0.020  1.080
 9PK  CAG  H14  single    0.970  0.020  1.090
 9PK  CAK  H15  single    0.970  0.020  1.090
 9PK  OBA  H16  single    0.850  0.020  0.980
 9PK  CAI  H17  single    0.970  0.020  1.090
 9PK  CAJ  H18  single    0.970  0.020  1.090
 9PK  CAJ  H19  single    0.970  0.020  1.090
 9PK  OBB  H20  single    0.850  0.020  0.980
 9PK  CAH  H21  single    0.970  0.020  1.090
 9PK  OAZ  H22  single    0.850  0.020  0.980
 9PK  CAL  H23  single    0.970  0.020  1.090
 9PK  C1   H24  single    0.970  0.020  1.090
 9PK  C2   H25  single    0.970  0.020  1.090
 9PK  O2   H26  single    0.850  0.020  0.980
 9PK  O6   H27  single    0.850  0.020  0.980
 9PK  O4   H28  single    0.850  0.020  0.980
 9PK  CAM  H29  single    0.970  0.020  1.090
 9PK  CAO  H30  single    0.970  0.020  1.090
 9PK  CAP  H31  single    0.970  0.020  1.090
 9PK  CAP  H32  single    0.970  0.020  1.090
 9PK  OBG  H33  single    0.850  0.020  0.980
 9PK  CAN  H34  single    0.970  0.020  1.090
 9PK  OBE  H35  single    0.850  0.020  0.980
 9PK  CAR  H36  single    0.970  0.020  1.090
 9PK  OBC  H37  single    0.850  0.020  0.980
 9PK  CAQ  H38  single    0.970  0.020  1.090
 9PK  OBF  H39  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
 9PK  H1   C4   O4   111.31  3.000
 9PK  H1   C4   C3   107.96  3.000
 9PK  O4   C4   C3   107.97  3.000
 9PK  H1   C4   C5   108.09  3.000
 9PK  C3   C4   C5   110.19  3.000
 9PK  O4   C4   C5   111.28  3.000
 9PK  H2   C5   O5   110.13  3.000
 9PK  H2   C5   C6   108.95  3.000
 9PK  O5   C5   C6   107.95  3.000
 9PK  H2   C5   C4   108.24  3.000
 9PK  O5   C5   C4   110.05  3.000
 9PK  C6   C5   C4   111.51  3.000
 9PK  H4   C6   H3   107.08  3.000
 9PK  H4   C6   O6   111.94  3.000
 9PK  H3   C6   O6   111.33  3.000
 9PK  H4   C6   C5   108.83  3.000
 9PK  H3   C6   C5   108.38  3.000
 9PK  O6   C6   C5   109.19  3.000
 9PK  H5   C3   O3   110.67  3.000
 9PK  H5   C3   C2   108.90  3.000
 9PK  O3   C3   C2   111.19  3.000
 9PK  H5   C3   C4   108.33  3.000
 9PK  C2   C3   C4   110.49  3.000
 9PK  O3   C3   C4   107.21  3.000
 9PK  H6   CBT  CBP  123.14  3.000
 9PK  H6   CBT  CBS  123.96  3.000
 9PK  CBP  CBT  CBS  112.90  3.000
 9PK  H7   CBS  CBR  123.58  3.000
 9PK  H7   CBS  CBT  123.94  3.000
 9PK  CBR  CBS  CBT  112.48  3.000
 9PK  H8   CBR  SBQ  120.33  3.000
 9PK  H8   CBR  CBS  128.08  3.000
 9PK  SBQ  CBR  CBS  111.58  3.000
 9PK  CBP  SBQ  CBR   92.00  3.000
 9PK  CBN  CBP  SBQ  120.23  3.000
 9PK  CBN  CBP  CBT  128.69  3.000
 9PK  SBQ  CBP  CBT  111.04  3.000
 9PK  H10  CBN  H9   106.89  3.000
 9PK  H10  CBN  OBO  111.94  3.000
 9PK  H9   CBN  OBO  110.16  3.000
 9PK  H10  CBN  CBP  109.21  3.000
 9PK  H9   CBN  CBP  110.31  3.000
 9PK  OBO  CBN  CBP  108.33  3.000
 9PK  CBM  OBO  CBN  113.52  3.000
 9PK  NBK  CBL  CBH  107.98  3.000
 9PK  CBH  CBL  CBM  128.97  3.000
 9PK  NBK  CBL  CBM  123.03  3.000
 9PK  H13  CBH  NBI  123.05  3.000
 9PK  H13  CBH  CBL  133.11  3.000
 9PK  NBI  CBH  CBL  103.84  3.000
 9PK  NBJ  NBK  CBL  109.31  3.000
 9PK  NBI  NBJ  NBK  107.81  3.000
 9PK  CAG  NBI  NBJ  121.26  3.000
 9PK  CAG  NBI  CBH  127.63  3.000
 9PK  NBJ  NBI  CBH  111.05  3.000
 9PK  H14  CAG  OAY  111.19  3.000
 9PK  H14  CAG  CAK  109.26  3.000
 9PK  OAY  CAG  CAK  110.81  3.000
 9PK  H14  CAG  NBI  106.19  3.000
 9PK  OAY  CAG  NBI  107.71  3.000
 9PK  CAK  CAG  NBI  111.59  3.000
 9PK  H15  CAK  CAL  108.23  3.000
 9PK  H15  CAK  OBA  111.92  3.000
 9PK  CAL  CAK  OBA  109.28  3.000
 9PK  H15  CAK  CAG  108.57  3.000
 9PK  CAL  CAK  CAG  108.13  3.000
 9PK  OBA  CAK  CAG  110.61  3.000
 9PK  H16  OBA  CAK  109.20  3.000
 9PK  CAI  OAY  CAG  112.27  3.000
 9PK  H17  CAI  CAH  108.22  3.000
 9PK  H17  CAI  CAJ  109.20  3.000
 9PK  CAH  CAI  CAJ  111.99  3.000
 9PK  H17  CAI  OAY  109.71  3.000
 9PK  CAJ  CAI  OAY  107.49  3.000
 9PK  CAH  CAI  OAY  110.22  3.000
 9PK  H19  CAJ  H18  107.06  3.000
 9PK  H19  CAJ  OBB  111.96  3.000
 9PK  H18  CAJ  OBB  111.54  3.000
 9PK  H19  CAJ  CAI  109.00  3.000
 9PK  H18  CAJ  CAI  108.25  3.000
 9PK  OBB  CAJ  CAI  108.93  3.000
 9PK  H20  OBB  CAJ  107.88  3.000
 9PK  H21  CAH  CAL  108.29  3.000
 9PK  H21  CAH  OAZ  111.49  3.000
 9PK  CAL  CAH  OAZ  108.07  3.000
 9PK  H21  CAH  CAI  108.30  3.000
 9PK  OAZ  CAH  CAI  111.08  3.000
 9PK  CAL  CAH  CAI  109.55  3.000
 9PK  H22  OAZ  CAH  108.98  3.000
 9PK  H23  CAL  O1   110.61  3.000
 9PK  H23  CAL  CAH  108.32  3.000
 9PK  O1   CAL  CAH  108.85  3.000
 9PK  H23  CAL  CAK  109.14  3.000
 9PK  CAH  CAL  CAK  110.44  3.000
 9PK  O1   CAL  CAK  109.47  3.000
 9PK  C1   O1   CAL  116.90  3.000
 9PK  H24  C1   O5   109.73  3.000
 9PK  H24  C1   C2   109.45  3.000
 9PK  O5   C1   C2   109.95  3.000
 9PK  H24  C1   O1   111.30  3.000
 9PK  O5   C1   O1   108.49  3.000
 9PK  C2   C1   O1   107.90  3.000
 9PK  H25  C2   O2   111.51  3.000
 9PK  H25  C2   C1   107.91  3.000
 9PK  O2   C2   C1   111.44  3.000
 9PK  H25  C2   C3   108.61  3.000
 9PK  C1   C2   C3   108.74  3.000
 9PK  O2   C2   C3   108.56  3.000
 9PK  H26  O2   C2   108.31  3.000
 9PK  C1   O5   C5   112.19  3.000
 9PK  H27  O6   C6   107.89  3.000
 9PK  H28  O4   C4   108.95  3.000
 9PK  CAM  O3   C3   117.56  3.000
 9PK  H29  CAM  CAQ  109.56  3.000
 9PK  H29  CAM  OBD  109.60  3.000
 9PK  CAQ  CAM  OBD  109.47  3.000
 9PK  H29  CAM  O3   111.61  3.000
 9PK  CAQ  CAM  O3   107.72  3.000
 9PK  OBD  CAM  O3   108.84  3.000
 9PK  CAO  OBD  CAM  112.53  3.000
 9PK  H30  CAO  CAN  108.41  3.000
 9PK  H30  CAO  CAP  108.95  3.000
 9PK  CAN  CAO  CAP  112.11  3.000
 9PK  H30  CAO  OBD  110.11  3.000
 9PK  CAN  CAO  OBD  109.05  3.000
 9PK  CAP  CAO  OBD  108.21  3.000
 9PK  H32  CAP  H31  107.08  3.000
 9PK  H32  CAP  OBG  111.90  3.000
 9PK  H31  CAP  OBG  111.62  3.000
 9PK  H32  CAP  CAO  108.92  3.000
 9PK  H31  CAP  CAO  108.36  3.000
 9PK  OBG  CAP  CAO  108.86  3.000
 9PK  H33  OBG  CAP  107.87  3.000
 9PK  H34  CAN  CAR  108.44  3.000
 9PK  H34  CAN  OBE  111.07  3.000
 9PK  CAR  CAN  OBE  111.20  3.000
 9PK  H34  CAN  CAO  108.04  3.000
 9PK  CAR  CAN  CAO  109.59  3.000
 9PK  OBE  CAN  CAO  108.44  3.000
 9PK  H35  OBE  CAN  108.15  3.000
 9PK  H36  CAR  CAQ  108.03  3.000
 9PK  H36  CAR  OBC  110.78  3.000
 9PK  CAQ  CAR  OBC  112.22  3.000
 9PK  H36  CAR  CAN  107.63  3.000
 9PK  CAQ  CAR  CAN  110.79  3.000
 9PK  OBC  CAR  CAN  107.32  3.000
 9PK  H37  OBC  CAR  108.80  3.000
 9PK  H38  CAQ  OBF  111.56  3.000
 9PK  H38  CAQ  CAR  108.81  3.000
 9PK  OBF  CAQ  CAR  107.76  3.000
 9PK  H38  CAQ  CAM  107.89  3.000
 9PK  OBF  CAQ  CAM  112.10  3.000
 9PK  CAR  CAQ  CAM  108.65  3.000
 9PK  H39  OBF  CAQ  108.43  3.000
 9PK  H12  CBM  H11  106.59  3.000
 9PK  H12  CBM  CBL  110.03  3.000
 9PK  H11  CBM  CBL  109.95  3.000
 9PK  H12  CBM  OBO  111.92  3.000
 9PK  H11  CBM  OBO  110.89  3.000
 9PK  CBL  CBM  OBO  107.49  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
 9PK  CONST_01  SBQ  CBR  CBS  CBT     0.00   0.0  0
 9PK  CONST_02  CBR  SBQ  CBP  CBT     0.00   0.0  0
 9PK  CONST_03  CBP  SBQ  CBR  CBS     0.00   0.0  0
 9PK  CONST_04  SBQ  CBP  CBT  CBS     0.00   0.0  0
 9PK  CONST_05  CBP  CBT  CBS  CBR     0.00   0.0  0
 9PK  CONST_06  NBI  NBJ  NBK  CBL     0.00   0.0  0
 9PK  CONST_07  NBJ  NBI  CBH  CBL     0.00   0.0  0
 9PK  CONST_08  NBJ  NBK  CBL  CBH     0.00   0.0  0
 9PK  CONST_09  NBK  NBJ  NBI  CBH     0.00   0.0  0
 9PK  CONST_10  NBI  CBH  CBL  NBK     0.00   0.0  0
 9PK  CONST_11  CAG  NBI  CBH  CBL   180.00   0.0  0
 9PK  CONST_12  CAG  NBI  NBJ  NBK   180.00   0.0  0
 9PK  CONST_13  CBN  CBP  CBT  CBS   180.00   0.0  0
 9PK  CONST_14  CBN  CBP  SBQ  CBR   180.00   0.0  0
 9PK  CONST_15  NBJ  NBK  CBL  CBM   180.00   0.0  0
 9PK  CONST_16  NBI  CBH  CBL  CBM   180.00   0.0  0
 9PK  CONST_17  H8   CBR  CBS  CBT   180.00   0.0  0
 9PK  CONST_18  H6   CBT  CBS  CBR   180.00   0.0  0
 9PK  CONST_19  H7   CBS  CBR  SBQ   180.00   0.0  0
 9PK  CONST_20  H13  CBH  CBL  NBK   180.00   0.0  0
 9PK  Var_01    OBO  CBN  CBP  CBT   138.76  30.0  2
 9PK  Var_02    NBK  CBL  CBM  OBO  -162.91  30.0  2
 9PK  Var_03    CBL  CBM  OBO  CBN  -169.32  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
 9PK  chir_01  C4   O4   C3   C5   negativ
 9PK  chir_02  C5   O5   C4   C6   negativ
 9PK  chir_03  C3   O3   C4   C2   negativ
 9PK  chir_04  CAG  OAY  NBI  CAK  negativ
 9PK  chir_05  CAK  OBA  CAG  CAL  negativ
 9PK  chir_06  CAI  OAY  CAH  CAJ  negativ
 9PK  chir_07  CAH  OAZ  CAI  CAL  positiv
 9PK  chir_08  CAL  O1   CAK  CAH  positiv
 9PK  chir_09  C1   O5   O1   C2   negativ
 9PK  chir_10  C2   O2   C1   C3   negativ
 9PK  chir_11  CAM  OBD  O3   CAQ  negativ
 9PK  chir_12  CAO  OBD  CAP  CAN  positiv
 9PK  chir_13  CAN  OBE  CAO  CAR  positiv
 9PK  chir_14  CAR  OBC  CAN  CAQ  negativ
 9PK  chir_15  CAQ  OBF  CAR  CAM  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
 9PK  plan-1  CBT  0.020
 9PK  plan-1  CBS  0.020
 9PK  plan-1  CBR  0.020
 9PK  plan-1  SBQ  0.020
 9PK  plan-1  CBP  0.020
 9PK  plan-1  CBN  0.020
 9PK  plan-1  H7   0.020
 9PK  plan-1  H8   0.020
 9PK  plan-1  H6   0.020
 9PK  plan-2  CBL  0.020
 9PK  plan-2  CBH  0.020
 9PK  plan-2  NBK  0.020
 9PK  plan-2  NBJ  0.020
 9PK  plan-2  NBI  0.020
 9PK  plan-2  CAG  0.020
 9PK  plan-2  H13  0.020
 9PK  plan-2  CBM  0.020

