# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 23:54:37 2022
#   Inital geometry file: a 206 line input string
#   Ligand name: a 2 line input string
#   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(COCc5ccc6ccccc6c5)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
 9PB  9PB  (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)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol  ligand  94  51  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9PB
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
 9PB  C4   C  CH1   0   0.027  16.0261  13.4562  21.6643
 9PB  C5   C  CH1   0  -0.020  15.9580  12.1232  22.4265
 9PB  C6   C  CH2   0  -0.193  17.2434  11.7601  23.1366
 9PB  C3   C  CH1   0  -0.009  14.6794  13.7183  20.9996
 9PB  CBS  C  CR16  0  -0.381   4.6251   8.7156  16.5546
 9PB  CBT  C  CR66  0   0.138   4.6947   9.2559  15.2481
 9PB  CBY  C  CR16  0  -0.312   4.6804   8.4338  14.0974
 9PB  CBX  C  CR16  0  -0.257   4.7511   8.9845  12.8462
 9PB  CBW  C  CR16  0  -0.256   4.8406  10.3832  12.6876
 9PB  CBV  C  CR16  0  -0.308   4.8583  11.2027  13.7842
 9PB  CBU  C  CR66  0   0.100   4.7869  10.6616  15.0885
 9PB  CBP  C  CR16  0  -0.298   4.8019  11.4776  16.2458
 9PB  CBQ  C  CR16  0  -0.285   4.7275  10.9258  17.4928
 9PB  CBR  C  CR6   0   0.083   4.6338   9.5219  17.6608
 9PB  CBN  C  CH2   0  -0.199   4.5294   8.9449  19.0406
 9PB  OBO  O  O2    0  -0.481   5.6262   9.3879  19.8059
 9PB  CBL  C  CR5   0   0.123   6.6752   9.5525  21.9076
 9PB  CBH  C  CR15  0  -0.069   7.8882   9.0218  22.2530
 9PB  NBK  N  N     0  -0.298   6.6324  10.8209  22.3817
 9PB  NBJ  N  N     0  -0.095   7.7316  11.0882  22.9864
 9PB  NBI  N  NR5   0  -0.308   8.5045  10.0145  22.9166
 9PB  CAG  C  CH1   0   0.236   9.7953   9.9835  23.5566
 9PB  CAK  C  CH1   0  -0.002  10.6290  11.2130  23.2149
 9PB  OBA  O  OH1   0  -0.681  10.7951  11.2403  21.8270
 9PB  OAY  O  O2    0  -0.479   9.5752   9.9027  24.9297
 9PB  CAI  C  CH1   0  -0.026  10.7661   9.7224  25.6772
 9PB  CAJ  C  CH2   0  -0.160  10.3704   9.5758  27.1300
 9PB  OBB  O  OH1   0  -0.663   9.5979   8.4113  27.2804
 9PB  CAH  C  CH1   0   0.015  11.7143  10.9126  25.4629
 9PB  OAZ  O  OH1   0  -0.661  12.9519  10.6852  26.0872
 9PB  CAL  C  CH1   0  -0.017  11.9558  11.1013  23.9711
 9PB  O1   O  O2    0  -0.502  12.7040  12.2830  23.7825
 9PB  C1   C  CH1   0   0.290  13.6552  12.2904  22.7829
 9PB  C2   C  CH1   0  -0.007  13.5565  13.6146  22.0282
 9PB  O2   O  OH1   0  -0.671  12.2963  13.6855  21.3889
 9PB  O5   O  O2    0  -0.490  14.9149  12.1699  23.3804
 9PB  O6   O  OH1   0  -0.666  17.5969  12.7838  24.0345
 9PB  O4   O  OH1   0  -0.663  17.0134  13.4160  20.6671
 9PB  O3   O  O2    0  -0.512  14.6987  15.0179  20.4415
 9PB  CAM  C  CH1   0   0.287  14.0878  15.1941  19.2156
 9PB  OBD  O  O2    0  -0.495  15.0077  14.8588  18.2091
 9PB  CAO  C  CH1   0  -0.008  14.4553  14.9516  16.9113
 9PB  CAP  C  CH2   0  -0.178  15.4464  14.3664  15.9288
 9PB  OBG  O  OH1   0  -0.667  16.6220  15.1396  15.9218
 9PB  CAN  C  CH1   0   0.042  14.0753  16.4066  16.6265
 9PB  OBE  O  OH1   0  -0.671  13.4958  16.4573  15.3471
 9PB  CAR  C  CH1   0  -0.010  13.1080  16.8951  17.6996
 9PB  OBC  O  OH1   0  -0.669  12.8533  18.2565  17.4498
 9PB  CAQ  C  CH1   0  -0.027  13.6932  16.6632  19.0866
 9PB  OBF  O  OH1   0  -0.665  12.7189  17.0268  20.0321
 9PB  H1   H  HCH1  0   0.229  16.2133  14.2632  22.3848
 9PB  H2   H  HCH1  0   0.228  15.7653  11.3206  21.6951
 9PB  H3   H  HCH2  0   0.219  17.0961  10.7994  23.6471
 9PB  H4   H  HCH2  0   0.210  18.0140  11.5932  22.3747
 9PB  H5   H  HCH1  0   0.240  14.5205  12.9599  20.2192
 9PB  H7   H  HCR6  0   0.253   4.6112   7.3595  14.2211
 9PB  H8   H  HCR6  0   0.256   4.7381   8.3471  11.9716
 9PB  H9   H  HCR6  0   0.256   4.8951  10.8062  11.6931
 9PB  H10  H  HCR6  0   0.254   4.9270  12.2774  13.6646
 9PB  H11  H  HCR6  0   0.253   4.8707  12.5525  16.1279
 9PB  H12  H  HCR6  0   0.251   4.7355  11.5679  18.3649
 9PB  H13  H  HCH2  0   0.217   3.5869   9.2671  19.5078
 9PB  H14  H  HCH2  0   0.223   4.4979   7.8482  18.9899
 9PB  H15  H  HCH2  0   0.223   4.6028   9.2263  21.5979
 9PB  H16  H  HCH2  0   0.224   5.6300   7.8487  21.1967
 9PB  H17  H  HCR5  0   0.317   8.3374   8.0568  22.0874
 9PB  H18  H  HCH1  0   0.256  10.3026   9.0845  23.1793
 9PB  H19  H  HCH1  0   0.236  10.1014  12.1046  23.5817
 9PB  H20  H  HOH1  0   0.460  11.1630  12.1021  21.5733
 9PB  H21  H  HCH1  0   0.233  11.2795   8.8053  25.3458
 9PB  H22  H  HCH2  0   0.206  11.2866   9.5336  27.7300
 9PB  H23  H  HCH2  0   0.203   9.8230  10.4770  27.4400
 9PB  H24  H  HOH1  0   0.456   9.3586   8.3303  28.2080
 9PB  H25  H  HCH1  0   0.234  11.2261  11.8179  25.8515
 9PB  H26  H  HOH1  0   0.460  12.9463  11.0945  26.9566
 9PB  H27  H  HCH1  0   0.242  12.5083  10.2284  23.5921
 9PB  H28  H  HCH1  0   0.201  13.5022  11.4565  22.0751
 9PB  H29  H  HCH1  0   0.250  13.6736  14.4297  22.7531
 9PB  H30  H  HOH1  0   0.471  11.8206  14.4609  21.7004
 9PB  H31  H  HOH1  0   0.457  18.4681  12.5865  24.3893
 9PB  H32  H  HOH1  0   0.458  17.8530  13.6857  21.0502
 9PB  H33  H  HCH1  0   0.193  13.1889  14.5626  19.1200
 9PB  H34  H  HCH1  0   0.224  13.5410  14.3387  16.8454
 9PB  H35  H  HCH2  0   0.210  14.9687  14.3295  14.9438
 9PB  H36  H  HCH2  0   0.212  15.6444  13.3271  16.2233
 9PB  H37  H  HOH1  0   0.456  17.1895  14.8172  15.2165
 9PB  H38  H  HCH1  0   0.213  14.9841  17.0242  16.6750
 9PB  H39  H  HOH1  0   0.451  13.2340  17.3670  15.1717
 9PB  H40  H  HCH1  0   0.210  12.1820  16.3025  17.6160
 9PB  H41  H  HOH1  0   0.453  12.1246  18.5419  18.0099
 9PB  H42  H  HCH1  0   0.217  14.6048  17.2714  19.1912
 9PB  H43  H  HOH1  0   0.454  13.1274  17.0397  20.9035
 9PB  CBM  C  CH2   0  -0.204   5.5603   8.9422  21.1416
 9PB  H6   H  HCR6  0   0.252   4.5624   7.6388  16.6690

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
 9PB  CBW  CBX  aromatic  1.411  0.020  1.411
 9PB  CBW  CBV  aromatic  1.369  0.020  1.369
 9PB  CBX  CBY  aromatic  1.369  0.020  1.369
 9PB  CBV  CBU  aromatic  1.414  0.020  1.414
 9PB  CBY  CBT  aromatic  1.414  0.020  1.414
 9PB  CBU  CBT  aromatic  1.418  0.020  1.418
 9PB  CBU  CBP  aromatic  1.416  0.020  1.416
 9PB  CBT  CBS  aromatic  1.416  0.020  1.416
 9PB  OBE  CAN  single    1.405  0.020  1.405
 9PB  CAP  OBG  single    1.407  0.020  1.407
 9PB  CAP  CAO  single    1.513  0.020  1.513
 9PB  CBP  CBQ  aromatic  1.366  0.020  1.366
 9PB  CBS  CBR  aromatic  1.369  0.020  1.369
 9PB  CAN  CAO  single    1.530  0.020  1.530
 9PB  CAN  CAR  single    1.525  0.020  1.525
 9PB  CAO  OBD  single    1.413  0.020  1.413
 9PB  CBQ  CBR  aromatic  1.417  0.020  1.417
 9PB  CBR  CBN  single    1.499  0.020  1.499
 9PB  CAR  OBC  single    1.407  0.020  1.407
 9PB  CAR  CAQ  single    1.523  0.020  1.523
 9PB  OBD  CAM  single    1.404  0.020  1.404
 9PB  CBN  OBO  single    1.409  0.020  1.409
 9PB  CAM  CAQ  single    1.527  0.020  1.527
 9PB  CAM  O3   single    1.381  0.020  1.381
 9PB  OBO  CBM  single    1.410  0.020  1.410
 9PB  CAQ  OBF  single    1.405  0.020  1.405
 9PB  O3   C3   single    1.415  0.020  1.415
 9PB  OBA  CAK  single    1.398  0.020  1.398
 9PB  O2   C2   single    1.415  0.020  1.415
 9PB  CBM  CBL  single    1.484  0.020  1.484
 9PB  C3   C2   single    1.526  0.020  1.526
 9PB  C3   C4   single    1.525  0.020  1.525
 9PB  O4   C4   single    1.404  0.020  1.404
 9PB  CBL  NBK  aromatic  1.355  0.020  1.355
 9PB  CBL  CBH  aromatic  1.368  0.020  1.368
 9PB  NBK  NBJ  aromatic  1.283  0.020  1.283
 9PB  C2   C1   single    1.527  0.020  1.527
 9PB  CBH  NBI  aromatic  1.344  0.020  1.344
 9PB  C4   C5   single    1.537  0.020  1.537
 9PB  NBJ  NBI  aromatic  1.325  0.020  1.325
 9PB  C1   O1   single    1.380  0.020  1.380
 9PB  C1   O5   single    1.399  0.020  1.399
 9PB  NBI  CAG  single    1.441  0.020  1.441
 9PB  C5   O5   single    1.414  0.020  1.414
 9PB  C5   C6   single    1.513  0.020  1.513
 9PB  CAK  CAG  single    1.524  0.020  1.524
 9PB  CAK  CAL  single    1.531  0.020  1.531
 9PB  O1   CAL  single    1.411  0.020  1.411
 9PB  CAG  OAY  single    1.393  0.020  1.393
 9PB  CAL  CAH  single    1.523  0.020  1.523
 9PB  C6   O6   single    1.407  0.020  1.407
 9PB  OAY  CAI  single    1.418  0.020  1.418
 9PB  CAH  CAI  single    1.537  0.020  1.537
 9PB  CAH  OAZ  single    1.405  0.020  1.405
 9PB  CAI  CAJ  single    1.513  0.020  1.513
 9PB  CAJ  OBB  single    1.406  0.020  1.406
 9PB  C4   H1   single    0.970  0.020  1.090
 9PB  C5   H2   single    0.970  0.020  1.090
 9PB  C6   H3   single    0.970  0.020  1.090
 9PB  C6   H4   single    0.970  0.020  1.090
 9PB  C3   H5   single    0.970  0.020  1.090
 9PB  CBS  H6   single    0.930  0.020  1.080
 9PB  CBY  H7   single    0.930  0.020  1.080
 9PB  CBX  H8   single    0.930  0.020  1.080
 9PB  CBW  H9   single    0.930  0.020  1.080
 9PB  CBV  H10  single    0.930  0.020  1.080
 9PB  CBP  H11  single    0.930  0.020  1.080
 9PB  CBQ  H12  single    0.930  0.020  1.080
 9PB  CBN  H13  single    0.970  0.020  1.090
 9PB  CBN  H14  single    0.970  0.020  1.090
 9PB  CBM  H15  single    0.970  0.020  1.090
 9PB  CBM  H16  single    0.970  0.020  1.090
 9PB  CBH  H17  single    0.930  0.020  1.080
 9PB  CAG  H18  single    0.970  0.020  1.090
 9PB  CAK  H19  single    0.970  0.020  1.090
 9PB  OBA  H20  single    0.850  0.020  0.980
 9PB  CAI  H21  single    0.970  0.020  1.090
 9PB  CAJ  H22  single    0.970  0.020  1.090
 9PB  CAJ  H23  single    0.970  0.020  1.090
 9PB  OBB  H24  single    0.850  0.020  0.980
 9PB  CAH  H25  single    0.970  0.020  1.090
 9PB  OAZ  H26  single    0.850  0.020  0.980
 9PB  CAL  H27  single    0.970  0.020  1.090
 9PB  C1   H28  single    0.970  0.020  1.090
 9PB  C2   H29  single    0.970  0.020  1.090
 9PB  O2   H30  single    0.850  0.020  0.980
 9PB  O6   H31  single    0.850  0.020  0.980
 9PB  O4   H32  single    0.850  0.020  0.980
 9PB  CAM  H33  single    0.970  0.020  1.090
 9PB  CAO  H34  single    0.970  0.020  1.090
 9PB  CAP  H35  single    0.970  0.020  1.090
 9PB  CAP  H36  single    0.970  0.020  1.090
 9PB  OBG  H37  single    0.850  0.020  0.980
 9PB  CAN  H38  single    0.970  0.020  1.090
 9PB  OBE  H39  single    0.850  0.020  0.980
 9PB  CAR  H40  single    0.970  0.020  1.090
 9PB  OBC  H41  single    0.850  0.020  0.980
 9PB  CAQ  H42  single    0.970  0.020  1.090
 9PB  OBF  H43  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
 9PB  H1   C4   O4   111.54  3.000
 9PB  H1   C4   C3   108.08  3.000
 9PB  O4   C4   C3   108.45  3.000
 9PB  H1   C4   C5   108.64  3.000
 9PB  O4   C4   C5   111.01  3.000
 9PB  C3   C4   C5   109.04  3.000
 9PB  H2   C5   O5   110.03  3.000
 9PB  H2   C5   C6   106.57  3.000
 9PB  O5   C5   C6   108.54  3.000
 9PB  H2   C5   C4   108.06  3.000
 9PB  C6   C5   C4   113.78  3.000
 9PB  O5   C5   C4   109.78  3.000
 9PB  H4   C6   H3   106.51  3.000
 9PB  H4   C6   O6   112.19  3.000
 9PB  H3   C6   O6   111.94  3.000
 9PB  H4   C6   C5   107.91  3.000
 9PB  H3   C6   C5   108.32  3.000
 9PB  O6   C6   C5   109.78  3.000
 9PB  H5   C3   O3   110.83  3.000
 9PB  H5   C3   C2   108.97  3.000
 9PB  O3   C3   C2   109.78  3.000
 9PB  H5   C3   C4   108.56  3.000
 9PB  C2   C3   C4   110.14  3.000
 9PB  O3   C3   C4   108.54  3.000
 9PB  H6   CBS  CBR  119.99  3.000
 9PB  H6   CBS  CBT  118.63  3.000
 9PB  CBR  CBS  CBT  121.38  3.000
 9PB  CBU  CBT  CBY  119.04  3.000
 9PB  CBU  CBT  CBS  119.05  3.000
 9PB  CBY  CBT  CBS  121.91  3.000
 9PB  H7   CBY  CBX  120.43  3.000
 9PB  H7   CBY  CBT  118.96  3.000
 9PB  CBX  CBY  CBT  120.62  3.000
 9PB  H8   CBX  CBW  119.60  3.000
 9PB  H8   CBX  CBY  120.07  3.000
 9PB  CBW  CBX  CBY  120.33  3.000
 9PB  H9   CBW  CBV  120.10  3.000
 9PB  H9   CBW  CBX  119.61  3.000
 9PB  CBV  CBW  CBX  120.29  3.000
 9PB  H10  CBV  CBU  118.98  3.000
 9PB  H10  CBV  CBW  120.41  3.000
 9PB  CBU  CBV  CBW  120.61  3.000
 9PB  CBP  CBU  CBV  122.20  3.000
 9PB  CBP  CBU  CBT  118.68  3.000
 9PB  CBV  CBU  CBT  119.12  3.000
 9PB  H11  CBP  CBQ  120.24  3.000
 9PB  H11  CBP  CBU  118.90  3.000
 9PB  CBQ  CBP  CBU  120.86  3.000
 9PB  H12  CBQ  CBR  119.50  3.000
 9PB  H12  CBQ  CBP  119.70  3.000
 9PB  CBR  CBQ  CBP  120.81  3.000
 9PB  CBN  CBR  CBQ  119.67  3.000
 9PB  CBN  CBR  CBS  121.11  3.000
 9PB  CBQ  CBR  CBS  119.22  3.000
 9PB  H14  CBN  H13  106.71  3.000
 9PB  H14  CBN  OBO  111.18  3.000
 9PB  H13  CBN  OBO  110.14  3.000
 9PB  H14  CBN  CBR  110.10  3.000
 9PB  H13  CBN  CBR  109.74  3.000
 9PB  OBO  CBN  CBR  108.95  3.000
 9PB  CBM  OBO  CBN  112.26  3.000
 9PB  NBK  CBL  CBH  107.63  3.000
 9PB  CBH  CBL  CBM  129.55  3.000
 9PB  NBK  CBL  CBM  122.81  3.000
 9PB  H17  CBH  NBI  123.12  3.000
 9PB  H17  CBH  CBL  132.71  3.000
 9PB  NBI  CBH  CBL  104.16  3.000
 9PB  NBJ  NBK  CBL  109.45  3.000
 9PB  NBI  NBJ  NBK  107.83  3.000
 9PB  CAG  NBI  NBJ  121.11  3.000
 9PB  CAG  NBI  CBH  127.90  3.000
 9PB  NBJ  NBI  CBH  110.93  3.000
 9PB  H18  CAG  OAY  111.34  3.000
 9PB  H18  CAG  CAK  109.29  3.000
 9PB  OAY  CAG  CAK  110.74  3.000
 9PB  H18  CAG  NBI  106.18  3.000
 9PB  OAY  CAG  NBI  107.31  3.000
 9PB  CAK  CAG  NBI  111.90  3.000
 9PB  H19  CAK  CAL  108.08  3.000
 9PB  H19  CAK  OBA  111.87  3.000
 9PB  CAL  CAK  OBA  112.87  3.000
 9PB  H19  CAK  CAG  108.48  3.000
 9PB  CAL  CAK  CAG  107.72  3.000
 9PB  OBA  CAK  CAG  107.66  3.000
 9PB  H20  OBA  CAK  108.77  3.000
 9PB  CAI  OAY  CAG  113.23  3.000
 9PB  H21  CAI  CAH  108.37  3.000
 9PB  H21  CAI  CAJ  109.27  3.000
 9PB  CAH  CAI  CAJ  111.74  3.000
 9PB  H21  CAI  OAY  109.79  3.000
 9PB  CAJ  CAI  OAY  107.39  3.000
 9PB  CAH  CAI  OAY  110.26  3.000
 9PB  H23  CAJ  H22  107.07  3.000
 9PB  H23  CAJ  OBB  112.05  3.000
 9PB  H22  CAJ  OBB  111.65  3.000
 9PB  H23  CAJ  CAI  108.76  3.000
 9PB  H22  CAJ  CAI  108.10  3.000
 9PB  OBB  CAJ  CAI  109.08  3.000
 9PB  H24  OBB  CAJ  108.05  3.000
 9PB  H25  CAH  CAL  108.33  3.000
 9PB  H25  CAH  OAZ  111.56  3.000
 9PB  CAL  CAH  OAZ  108.40  3.000
 9PB  H25  CAH  CAI  108.32  3.000
 9PB  OAZ  CAH  CAI  110.87  3.000
 9PB  CAL  CAH  CAI  109.30  3.000
 9PB  H26  OAZ  CAH  109.15  3.000
 9PB  H27  CAL  O1   110.61  3.000
 9PB  H27  CAL  CAH  108.58  3.000
 9PB  O1   CAL  CAH  108.59  3.000
 9PB  H27  CAL  CAK  108.84  3.000
 9PB  CAH  CAL  CAK  110.81  3.000
 9PB  O1   CAL  CAK  109.41  3.000
 9PB  C1   O1   CAL  117.82  3.000
 9PB  H28  C1   O5   109.47  3.000
 9PB  H28  C1   C2   109.21  3.000
 9PB  O5   C1   C2   110.11  3.000
 9PB  H28  C1   O1   111.39  3.000
 9PB  O5   C1   O1   108.10  3.000
 9PB  C2   C1   O1   108.54  3.000
 9PB  H29  C2   O2   110.88  3.000
 9PB  H29  C2   C1   108.10  3.000
 9PB  O2   C2   C1   108.92  3.000
 9PB  H29  C2   C3   108.44  3.000
 9PB  C1   C2   C3   110.14  3.000
 9PB  O2   C2   C3   110.33  3.000
 9PB  H30  O2   C2   109.55  3.000
 9PB  C1   O5   C5   112.26  3.000
 9PB  H31  O6   C6   108.30  3.000
 9PB  H32  O4   C4   108.85  3.000
 9PB  CAM  O3   C3   117.48  3.000
 9PB  H33  CAM  CAQ  109.45  3.000
 9PB  H33  CAM  OBD  109.59  3.000
 9PB  CAQ  CAM  OBD  109.79  3.000
 9PB  H33  CAM  O3   111.38  3.000
 9PB  CAQ  CAM  O3   108.19  3.000
 9PB  OBD  CAM  O3   108.42  3.000
 9PB  CAO  OBD  CAM  112.73  3.000
 9PB  H34  CAO  CAN  108.14  3.000
 9PB  H34  CAO  CAP  106.81  3.000
 9PB  CAN  CAO  CAP  114.17  3.000
 9PB  H34  CAO  OBD  110.03  3.000
 9PB  CAN  CAO  OBD  109.29  3.000
 9PB  CAP  CAO  OBD  108.35  3.000
 9PB  H36  CAP  H35  106.73  3.000
 9PB  H36  CAP  OBG  111.76  3.000
 9PB  H35  CAP  OBG  112.24  3.000
 9PB  H36  CAP  CAO  108.05  3.000
 9PB  H35  CAP  CAO  108.13  3.000
 9PB  OBG  CAP  CAO  109.75  3.000
 9PB  H37  OBG  CAP  108.22  3.000
 9PB  H38  CAN  CAR  108.25  3.000
 9PB  H38  CAN  OBE  111.13  3.000
 9PB  CAR  CAN  OBE  111.56  3.000
 9PB  H38  CAN  CAO  108.69  3.000
 9PB  CAR  CAN  CAO  109.33  3.000
 9PB  OBE  CAN  CAO  107.83  3.000
 9PB  H39  OBE  CAN  108.19  3.000
 9PB  H40  CAR  CAQ  108.05  3.000
 9PB  H40  CAR  OBC  110.76  3.000
 9PB  CAQ  CAR  OBC  112.24  3.000
 9PB  H40  CAR  CAN  107.89  3.000
 9PB  CAQ  CAR  CAN  110.38  3.000
 9PB  OBC  CAR  CAN  107.44  3.000
 9PB  H41  OBC  CAR  108.70  3.000
 9PB  H42  CAQ  OBF  111.54  3.000
 9PB  H42  CAQ  CAR  108.70  3.000
 9PB  OBF  CAQ  CAR  107.87  3.000
 9PB  H42  CAQ  CAM  108.03  3.000
 9PB  OBF  CAQ  CAM  111.79  3.000
 9PB  CAR  CAQ  CAM  108.83  3.000
 9PB  H43  OBF  CAQ  108.57  3.000
 9PB  H16  CBM  H15  107.00  3.000
 9PB  H16  CBM  CBL  109.65  3.000
 9PB  H15  CBM  CBL  109.53  3.000
 9PB  H16  CBM  OBO  111.08  3.000
 9PB  H15  CBM  OBO  110.66  3.000
 9PB  CBL  CBM  OBO  108.90  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
 9PB  CONST_01  CBX  CBY  CBT  CBS   180.00   0.0  0
 9PB  CONST_02  CBV  CBU  CBT  CBS   180.00   0.0  0
 9PB  CONST_03  CBP  CBU  CBT  CBS     0.00   0.0  0
 9PB  CONST_04  CBP  CBQ  CBR  CBS     0.00   0.0  0
 9PB  CONST_05  CBW  CBX  CBY  CBT     0.00   0.0  0
 9PB  CONST_06  CBW  CBV  CBU  CBT     0.00   0.0  0
 9PB  CONST_07  CBQ  CBP  CBU  CBT     0.00   0.0  0
 9PB  CONST_08  CBQ  CBR  CBS  CBT     0.00   0.0  0
 9PB  CONST_09  CBV  CBW  CBX  CBY     0.00   0.0  0
 9PB  CONST_10  CBV  CBU  CBT  CBY     0.00   0.0  0
 9PB  CONST_11  CBP  CBU  CBT  CBY   180.00   0.0  0
 9PB  CONST_12  CBR  CBS  CBT  CBY   180.00   0.0  0
 9PB  CONST_13  CBU  CBV  CBW  CBX     0.00   0.0  0
 9PB  CONST_14  CBU  CBT  CBY  CBX     0.00   0.0  0
 9PB  CONST_15  CBP  CBU  CBV  CBW   180.00   0.0  0
 9PB  CONST_16  CBQ  CBP  CBU  CBV   180.00   0.0  0
 9PB  CONST_17  CBR  CBS  CBT  CBU     0.00   0.0  0
 9PB  CONST_18  CBR  CBQ  CBP  CBU     0.00   0.0  0
 9PB  CONST_19  NBI  NBJ  NBK  CBL     0.00   0.0  0
 9PB  CONST_20  NBJ  NBI  CBH  CBL     0.00   0.0  0
 9PB  CONST_21  NBJ  NBK  CBL  CBH     0.00   0.0  0
 9PB  CONST_22  NBK  NBJ  NBI  CBH     0.00   0.0  0
 9PB  CONST_23  NBI  CBH  CBL  NBK     0.00   0.0  0
 9PB  CONST_24  CAG  NBI  CBH  CBL   180.00   0.0  0
 9PB  CONST_25  CAG  NBI  NBJ  NBK   180.00   0.0  0
 9PB  CONST_26  CBN  CBR  CBS  CBT   180.00   0.0  0
 9PB  CONST_27  CBN  CBR  CBQ  CBP   180.00   0.0  0
 9PB  CONST_28  NBJ  NBK  CBL  CBM   180.00   0.0  0
 9PB  CONST_29  NBI  CBH  CBL  CBM   180.00   0.0  0
 9PB  CONST_30  H7   CBY  CBT  CBS     0.00   0.0  0
 9PB  CONST_31  H12  CBQ  CBR  CBS   180.00   0.0  0
 9PB  CONST_32  H8   CBX  CBY  CBT   180.00   0.0  0
 9PB  CONST_33  H10  CBV  CBU  CBT   180.00   0.0  0
 9PB  CONST_34  H11  CBP  CBU  CBT   180.00   0.0  0
 9PB  CONST_35  H9   CBW  CBX  CBY   180.00   0.0  0
 9PB  CONST_36  H6   CBS  CBT  CBY     0.00   0.0  0
 9PB  CONST_37  H17  CBH  CBL  NBK   180.00   0.0  0
 9PB  Var_01    OBO  CBN  CBR  CBS   124.73  30.0  2
 9PB  Var_02    NBK  CBL  CBM  OBO    79.97  30.0  2
 9PB  Var_03    CBL  CBM  OBO  CBN  -174.73  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
 9PB  chir_01  C4   C3   O4   C5   positiv
 9PB  chir_02  C5   O5   C4   C6   negativ
 9PB  chir_03  C3   O3   C4   C2   negativ
 9PB  chir_04  CAG  OAY  NBI  CAK  negativ
 9PB  chir_05  CAK  OBA  CAG  CAL  negativ
 9PB  chir_06  CAI  OAY  CAH  CAJ  negativ
 9PB  chir_07  CAH  OAZ  CAI  CAL  positiv
 9PB  chir_08  CAL  O1   CAK  CAH  positiv
 9PB  chir_09  C1   O5   O1   C2   negativ
 9PB  chir_10  C2   O2   C1   C3   negativ
 9PB  chir_11  CAM  OBD  O3   CAQ  negativ
 9PB  chir_12  CAO  OBD  CAP  CAN  positiv
 9PB  chir_13  CAN  OBE  CAO  CAR  positiv
 9PB  chir_14  CAR  OBC  CAQ  CAN  positiv
 9PB  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
 9PB  plan-1  CBL  0.020
 9PB  plan-1  CBH  0.020
 9PB  plan-1  NBK  0.020
 9PB  plan-1  NBJ  0.020
 9PB  plan-1  NBI  0.020
 9PB  plan-1  CAG  0.020
 9PB  plan-1  H17  0.020
 9PB  plan-1  CBM  0.020
 9PB  plan-2  CBS  0.020
 9PB  plan-2  CBT  0.020
 9PB  plan-2  CBY  0.020
 9PB  plan-2  CBX  0.020
 9PB  plan-2  CBW  0.020
 9PB  plan-2  CBV  0.020
 9PB  plan-2  CBU  0.020
 9PB  plan-2  CBP  0.020
 9PB  plan-2  CBQ  0.020
 9PB  plan-2  CBR  0.020
 9PB  plan-2  CBN  0.020
 9PB  plan-2  H7   0.020
 9PB  plan-2  H8   0.020
 9PB  plan-2  H9   0.020
 9PB  plan-2  H10  0.020
 9PB  plan-2  H11  0.020
 9PB  plan-2  H12  0.020
 9PB  plan-2  H6   0.020

