# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 22:21:03 2020
#   Inital geometry file: a 211 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)Oc1c2[C@@H]3C[C@@H](c4cc5[C@H]6C[C@H](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[C@@H]9C[C@@H](c%10cc%11[C@H]%12C[C@H](c%13ccccc%12%13)c%11cc9%10)c18
#
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
 9SZ  9SZ  'None                     '  ligand  80  52  .  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_9SZ
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
 9SZ  OAC  O  OP    -1  -0.892  -4.3034  -0.0886  -4.0784
 9SZ  PAB  P  P      0   1.209  -4.5371   0.0224  -2.5786
 9SZ  OAD  O  O      0  -0.869  -5.0856   1.3600  -2.1011
 9SZ  OAA  O  OP    -1  -0.873  -5.1888  -1.1926  -1.9306
 9SZ  OAE  O  O2     0  -0.660  -2.9004  -0.0061  -2.0235
 9SZ  CAF  C  CR6    0   0.210  -2.6356   0.0280  -0.7035
 9SZ  CAG  C  CR6    0   0.037  -2.5112  -1.1270   0.0616
 9SZ  CBK  C  CH1    0  -0.426  -2.6992  -2.5898  -0.3117
 9SZ  CBJ  C  CH2    0  -0.369  -3.2374  -3.1192   1.0416
 9SZ  CBL  C  C      0   0.170  -1.3155  -3.2074  -0.2655
 9SZ  CBM  C  C1     0  -0.459  -0.4962  -3.7177  -1.2610
 9SZ  CBN  C  C      0   0.164   0.7419  -4.1984  -0.8619
 9SZ  CBT  C  CH1    0  -0.444   1.8936  -4.8000  -1.6510
 9SZ  CBS  C  CH2    0  -0.371   2.4358  -5.7830  -0.5835
 9SZ  CBU  C  C      0   0.181   3.0017  -3.7623  -1.5984
 9SZ  CBV  C  C1     0  -0.362   3.5642  -2.9543  -2.5613
 9SZ  CBW  C  C1     0  -0.259   4.5743  -2.0669  -2.1738
 9SZ  CBX  C  C1     0  -0.255   4.9917  -2.0018  -0.8536
 9SZ  CBY  C  C1     0  -0.362   4.4120  -2.8196   0.1224
 9SZ  CBZ  C  C      0   0.184   3.4219  -3.6954  -0.2643
 9SZ  CBR  C  CH1    0  -0.446   2.5721  -4.6915   0.5073
 9SZ  CBO  C  C      0   0.167   1.1572  -4.1339   0.4695
 9SZ  CBP  C  C1     0  -0.429   0.3527  -3.5921   1.4614
 9SZ  CBQ  C  C      0   0.158  -0.9048  -3.1591   1.0710
 9SZ  CBI  C  CH1    0  -0.410  -2.0532  -2.5458   1.8585
 9SZ  CAH  C  CR6    0   0.042  -2.1377  -1.0996   1.4062
 9SZ  CAI  C  CR6    0   0.211  -1.9247   0.0870   2.0998
 9SZ  OAJ  O  O2     0  -0.665  -1.7270   0.1256   3.4293
 9SZ  PAK  P  P      0   1.194  -0.1266   0.0637   4.0858
 9SZ  OAM  O  OP    -1  -0.900  -0.4448   0.2925   5.5586
 9SZ  OAN  O  OP    -1  -0.851   0.3721  -1.3357   3.7485
 9SZ  OAL  O  O      0  -0.845   0.6163   1.1935   3.3915
 9SZ  CAO  C  CR6    0   0.048  -2.0616   1.2418   1.3365
 9SZ  CAP  C  CR6    0   0.039  -2.4257   1.2167  -0.0106
 9SZ  CAQ  C  CH1    0  -0.426  -2.5156   2.6651  -0.4662
 9SZ  CAR  C  CH2    0  -0.369  -3.0407   3.2966   0.8484
 9SZ  CAS  C  CH1    0  -0.420  -1.9006   2.7026   1.7141
 9SZ  CAT  C  CR6    0   0.166  -0.7118   3.2147   0.9160
 9SZ  CAY  C  CR6    0   0.167  -1.0984   3.2064  -0.4280
 9SZ  CAX  C  CR16   0  -0.472  -0.2410   3.6238  -1.4356
 9SZ  CAW  C  CR6    0   0.160   1.0085   4.0772  -1.0390
 9SZ  CAZ  C  CH1    0  -0.459   2.1901   4.6090  -1.8350
 9SZ  CBA  C  CH2    0  -0.384   2.7281   5.6397  -0.8095
 9SZ  CBH  C  CR6    0   0.177   3.2783   3.5575  -1.7016
 9SZ  CBG  C  CR16   0  -0.380   3.8545   2.6962  -2.6094
 9SZ  CBF  C  CR16   0  -0.268   4.8511   1.8248  -2.1543
 9SZ  CBE  C  CR16   0  -0.270   5.2406   1.8259  -0.8235
 9SZ  CBD  C  CR16   0  -0.371   4.6444   2.6957   0.0968
 9SZ  CBC  C  CR6    0   0.181   3.6693   3.5563  -0.3570
 9SZ  CBB  C  CH1    0  -0.456   2.8213   4.6057   0.3418
 9SZ  CAV  C  CR6    0   0.160   1.3957   4.0762   0.3028
 9SZ  CAU  C  CR16   0  -0.422   0.5541   3.6221   1.3075
 9SZ  H3   H  HCH1   0   0.235  -3.3007  -2.7609  -1.1992
 9SZ  H4   H  HCH2   0   0.228  -4.2004  -2.6828   1.3147
 9SZ  H5   H  HCH2   0   0.223  -3.3082  -4.2094   1.0805
 9SZ  H6   H  H      0   0.231  -0.8113  -3.7481  -2.2981
 9SZ  H7   H  HCH1   0   0.249   1.6494  -5.1942  -2.6359
 9SZ  H8   H  HCH2   0   0.244   1.7219  -6.5657  -0.3208
 9SZ  H9   H  HCH2   0   0.242   3.3897  -6.2365  -0.8604
 9SZ  H10  H  H      0   0.245   3.2408  -3.0002  -3.5943
 9SZ  H11  H  H      0   0.245   5.0338  -1.4227  -2.9124
 9SZ  H12  H  H      0   0.245   5.7739  -1.3079  -0.5738
 9SZ  H13  H  H      0   0.244   4.7412  -2.7608   1.1528
 9SZ  H14  H  HCH1   0   0.250   2.9485  -4.9892   1.4841
 9SZ  H15  H  H      0   0.237   0.6800  -3.4920   2.4877
 9SZ  H16  H  HCH1   0   0.224  -2.0235  -2.7053   2.9324
 9SZ  H19  H  HCH1   0   0.238  -3.0911   2.8264  -1.3730
 9SZ  H20  H  HCH2   0   0.221  -3.0498   4.3897   0.8288
 9SZ  H21  H  HCH2   0   0.227  -4.0305   2.9298   1.1274
 9SZ  H22  H  HCH1   0   0.231  -1.8829   2.9180   2.7792
 9SZ  H23  H  HCR6   0   0.248  -0.5375   3.6104  -2.4786
 9SZ  H24  H  HCH1   0   0.269   1.9741   4.9517  -2.8453
 9SZ  H25  H  HCH2   0   0.251   3.6957   6.0617  -1.0893
 9SZ  H26  H  HCH2   0   0.250   2.0212   6.4456  -0.6044
 9SZ  H27  H  HCR6   0   0.266   3.5546   2.6918  -3.6504
 9SZ  H28  H  HCR6   0   0.255   5.3252   1.1436  -2.8494
 9SZ  H29  H  HCR6   0   0.257   6.0169   1.1479  -0.4921
 9SZ  H30  H  HCR6   0   0.258   4.9517   2.6910   1.1355
 9SZ  H31  H  HCH1   0   0.264   3.1828   4.9463   1.3100
 9SZ  H32  H  HCR6   0   0.238   0.8606   3.5760   2.3440

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
 9SZ  OAD  PAB  deloc     1.523  0.020  1.523
 9SZ  PAB  OAC  deloc     1.522  0.020  1.522
 9SZ  PAB  OAA  deloc     1.523  0.020  1.523
 9SZ  PAB  OAE  single    1.729  0.020  1.729
 9SZ  CAX  CAW  aromatic  1.387  0.020  1.387
 9SZ  CAX  CAY  aromatic  1.387  0.020  1.387
 9SZ  CAZ  CBA  single    1.550  0.020  1.550
 9SZ  CAZ  CAW  single    1.521  0.020  1.521
 9SZ  CAZ  CBH  single    1.519  0.020  1.519
 9SZ  CBA  CBB  single    1.550  0.020  1.550
 9SZ  CAQ  CAY  single    1.518  0.020  1.518
 9SZ  CAQ  CAR  single    1.550  0.020  1.550
 9SZ  CAQ  CAP  single    1.521  0.020  1.521
 9SZ  CAW  CAV  aromatic  1.397  0.020  1.397
 9SZ  CAY  CAT  aromatic  1.399  0.020  1.399
 9SZ  CAR  CAS  single    1.550  0.020  1.550
 9SZ  OAE  CAF  single    1.347  0.020  1.347
 9SZ  CBH  CBG  aromatic  1.378  0.020  1.378
 9SZ  CBH  CBC  aromatic  1.400  0.020  1.400
 9SZ  CBG  CBF  aromatic  1.400  0.020  1.400
 9SZ  CAV  CBB  single    1.521  0.020  1.521
 9SZ  CAV  CAU  aromatic  1.387  0.020  1.387
 9SZ  CAP  CAF  aromatic  1.392  0.020  1.392
 9SZ  CAP  CAO  aromatic  1.396  0.020  1.396
 9SZ  CAT  CAS  single    1.521  0.020  1.521
 9SZ  CAT  CAU  aromatic  1.386  0.020  1.386
 9SZ  CBB  CBC  single    1.519  0.020  1.519
 9SZ  CAF  CAG  aromatic  1.391  0.020  1.391
 9SZ  CAS  CAO  single    1.517  0.020  1.517
 9SZ  CBC  CBD  aromatic  1.377  0.020  1.377
 9SZ  CAO  CAI  aromatic  1.391  0.020  1.391
 9SZ  CBF  CBE  aromatic  1.387  0.020  1.387
 9SZ  CAG  CBK  single    1.521  0.020  1.521
 9SZ  CAG  CAH  aromatic  1.396  0.020  1.396
 9SZ  CBD  CBE  aromatic  1.400  0.020  1.400
 9SZ  CBK  CBL  single    1.516  0.020  1.516
 9SZ  CBK  CBJ  single    1.550  0.020  1.550
 9SZ  CAI  CAH  aromatic  1.391  0.020  1.391
 9SZ  CAI  OAJ  single    1.345  0.020  1.345
 9SZ  CAH  CBI  single    1.518  0.020  1.518
 9SZ  CBM  CBL  aromatic  1.387  0.020  1.387
 9SZ  CBM  CBN  aromatic  1.387  0.020  1.387
 9SZ  CBL  CBQ  aromatic  1.399  0.020  1.399
 9SZ  CBJ  CBI  single    1.549  0.020  1.549
 9SZ  CBV  CBW  aromatic  1.399  0.020  1.399
 9SZ  CBV  CBU  aromatic  1.377  0.020  1.377
 9SZ  OAJ  PAK  single    1.731  0.020  1.731
 9SZ  CBW  CBX  aromatic  1.386  0.020  1.386
 9SZ  CBI  CBQ  single    1.522  0.020  1.522
 9SZ  CBN  CBT  single    1.520  0.020  1.520
 9SZ  CBN  CBO  aromatic  1.396  0.020  1.396
 9SZ  CBQ  CBP  aromatic  1.386  0.020  1.386
 9SZ  CBU  CBT  single    1.519  0.020  1.519
 9SZ  CBU  CBZ  aromatic  1.400  0.020  1.400
 9SZ  CBT  CBS  single    1.549  0.020  1.549
 9SZ  CBX  CBY  aromatic  1.399  0.020  1.399
 9SZ  OAL  PAK  deloc     1.520  0.020  1.520
 9SZ  PAK  OAM  deloc     1.524  0.020  1.524
 9SZ  PAK  OAN  deloc     1.523  0.020  1.523
 9SZ  CBO  CBP  aromatic  1.387  0.020  1.387
 9SZ  CBO  CBR  single    1.521  0.020  1.521
 9SZ  CBZ  CBY  aromatic  1.377  0.020  1.377
 9SZ  CBZ  CBR  single    1.520  0.020  1.520
 9SZ  CBS  CBR  single    1.549  0.020  1.549
 9SZ  CBK  H3   single    0.970  0.020  1.090
 9SZ  CBJ  H4   single    0.970  0.020  1.090
 9SZ  CBJ  H5   single    0.970  0.020  1.090
 9SZ  CBM  H6   single    0.930  0.020  1.080
 9SZ  CBT  H7   single    0.970  0.020  1.090
 9SZ  CBS  H8   single    0.970  0.020  1.090
 9SZ  CBS  H9   single    0.970  0.020  1.090
 9SZ  CBV  H10  single    0.930  0.020  1.080
 9SZ  CBW  H11  single    0.930  0.020  1.080
 9SZ  CBX  H12  single    0.930  0.020  1.080
 9SZ  CBY  H13  single    0.930  0.020  1.080
 9SZ  CBR  H14  single    0.970  0.020  1.090
 9SZ  CBP  H15  single    0.930  0.020  1.080
 9SZ  CBI  H16  single    0.970  0.020  1.090
 9SZ  CAQ  H19  single    0.970  0.020  1.090
 9SZ  CAR  H20  single    0.970  0.020  1.090
 9SZ  CAR  H21  single    0.970  0.020  1.090
 9SZ  CAS  H22  single    0.970  0.020  1.090
 9SZ  CAX  H23  single    0.930  0.020  1.080
 9SZ  CAZ  H24  single    0.970  0.020  1.090
 9SZ  CBA  H25  single    0.970  0.020  1.090
 9SZ  CBA  H26  single    0.970  0.020  1.090
 9SZ  CBG  H27  single    0.930  0.020  1.080
 9SZ  CBF  H28  single    0.930  0.020  1.080
 9SZ  CBE  H29  single    0.930  0.020  1.080
 9SZ  CBD  H30  single    0.930  0.020  1.080
 9SZ  CBB  H31  single    0.970  0.020  1.090
 9SZ  CAU  H32  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
 9SZ  OAE  PAB  OAA  104.79  3.000
 9SZ  OAE  PAB  OAD  104.77  3.000
 9SZ  OAA  PAB  OAD  114.40  3.000
 9SZ  OAE  PAB  OAC   99.78  3.000
 9SZ  OAA  PAB  OAC  115.26  3.000
 9SZ  OAD  PAB  OAC  115.37  3.000
 9SZ  CAF  OAE  PAB  120.03  3.000
 9SZ  CAP  CAF  CAG  114.95  3.000
 9SZ  CAG  CAF  OAE  122.40  3.000
 9SZ  CAP  CAF  OAE  122.63  3.000
 9SZ  CAH  CAG  CBK  106.75  3.000
 9SZ  CAH  CAG  CAF  122.52  3.000
 9SZ  CBK  CAG  CAF  130.72  3.000
 9SZ  H3   CBK  CBL  117.80  3.000
 9SZ  H3   CBK  CBJ  117.88  3.000
 9SZ  CBL  CBK  CBJ   98.70  3.000
 9SZ  H3   CBK  CAG  114.87  3.000
 9SZ  CBJ  CBK  CAG   99.04  3.000
 9SZ  CBL  CBK  CAG  105.75  3.000
 9SZ  H5   CBJ  H4   109.42  3.000
 9SZ  H5   CBJ  CBI  113.57  3.000
 9SZ  H4   CBJ  CBI  113.23  3.000
 9SZ  H5   CBJ  CBK  113.22  3.000
 9SZ  H4   CBJ  CBK  112.84  3.000
 9SZ  CBI  CBJ  CBK   93.93  3.000
 9SZ  CBQ  CBL  CBM  121.68  3.000
 9SZ  CBQ  CBL  CBK  106.44  3.000
 9SZ  CBM  CBL  CBK  131.86  3.000
 9SZ  H6   CBM  CBN  121.67  3.000
 9SZ  H6   CBM  CBL  121.69  3.000
 9SZ  CBN  CBM  CBL  116.64  3.000
 9SZ  CBO  CBN  CBT  106.73  3.000
 9SZ  CBO  CBN  CBM  121.60  3.000
 9SZ  CBT  CBN  CBM  131.62  3.000
 9SZ  H7   CBT  CBU  116.25  3.000
 9SZ  H7   CBT  CBS  118.18  3.000
 9SZ  CBU  CBT  CBS   98.88  3.000
 9SZ  H7   CBT  CBN  116.29  3.000
 9SZ  CBS  CBT  CBN   99.13  3.000
 9SZ  CBU  CBT  CBN  105.33  3.000
 9SZ  H9   CBS  H8   109.55  3.000
 9SZ  H9   CBS  CBR  113.22  3.000
 9SZ  H8   CBS  CBR  113.16  3.000
 9SZ  H9   CBS  CBT  113.24  3.000
 9SZ  H8   CBS  CBT  113.08  3.000
 9SZ  CBR  CBS  CBT   93.95  3.000
 9SZ  CBZ  CBU  CBV  121.04  3.000
 9SZ  CBZ  CBU  CBT  106.53  3.000
 9SZ  CBV  CBU  CBT  132.42  3.000
 9SZ  H10  CBV  CBW  120.43  3.000
 9SZ  H10  CBV  CBU  121.33  3.000
 9SZ  CBW  CBV  CBU  118.25  3.000
 9SZ  H11  CBW  CBX  119.61  3.000
 9SZ  H11  CBW  CBV  119.67  3.000
 9SZ  CBX  CBW  CBV  120.73  3.000
 9SZ  H12  CBX  CBY  119.59  3.000
 9SZ  H12  CBX  CBW  119.60  3.000
 9SZ  CBY  CBX  CBW  120.81  3.000
 9SZ  H13  CBY  CBZ  121.34  3.000
 9SZ  H13  CBY  CBX  120.39  3.000
 9SZ  CBZ  CBY  CBX  118.27  3.000
 9SZ  CBR  CBZ  CBY  132.55  3.000
 9SZ  CBR  CBZ  CBU  106.54  3.000
 9SZ  CBY  CBZ  CBU  120.90  3.000
 9SZ  H14  CBR  CBO  116.37  3.000
 9SZ  H14  CBR  CBZ  116.20  3.000
 9SZ  CBO  CBR  CBZ  105.49  3.000
 9SZ  H14  CBR  CBS  118.02  3.000
 9SZ  CBZ  CBR  CBS   98.83  3.000
 9SZ  CBO  CBR  CBS   99.15  3.000
 9SZ  CBP  CBO  CBR  131.66  3.000
 9SZ  CBR  CBO  CBN  106.47  3.000
 9SZ  CBP  CBO  CBN  121.83  3.000
 9SZ  H15  CBP  CBQ  120.85  3.000
 9SZ  H15  CBP  CBO  122.61  3.000
 9SZ  CBQ  CBP  CBO  116.53  3.000
 9SZ  CBI  CBQ  CBP  131.67  3.000
 9SZ  CBP  CBQ  CBL  121.65  3.000
 9SZ  CBI  CBQ  CBL  106.67  3.000
 9SZ  H16  CBI  CAH  115.86  3.000
 9SZ  H16  CBI  CBQ  115.59  3.000
 9SZ  CAH  CBI  CBQ  105.78  3.000
 9SZ  H16  CBI  CBJ  119.21  3.000
 9SZ  CBQ  CBI  CBJ   98.91  3.000
 9SZ  CAH  CBI  CBJ   98.80  3.000
 9SZ  CAI  CAH  CBI  130.98  3.000
 9SZ  CBI  CAH  CAG  106.46  3.000
 9SZ  CAI  CAH  CAG  122.55  3.000
 9SZ  CAO  CAI  OAJ  122.22  3.000
 9SZ  OAJ  CAI  CAH  122.69  3.000
 9SZ  CAO  CAI  CAH  114.81  3.000
 9SZ  PAK  OAJ  CAI  120.66  3.000
 9SZ  OAL  PAK  OAN  114.94  3.000
 9SZ  OAN  PAK  OAM  114.85  3.000
 9SZ  OAL  PAK  OAM  115.59  3.000
 9SZ  OAN  PAK  OAJ  104.57  3.000
 9SZ  OAM  PAK  OAJ   99.68  3.000
 9SZ  OAL  PAK  OAJ  104.60  3.000
 9SZ  CAS  CAO  CAP  106.57  3.000
 9SZ  CAS  CAO  CAI  130.71  3.000
 9SZ  CAP  CAO  CAI  122.71  3.000
 9SZ  CAQ  CAP  CAO  106.70  3.000
 9SZ  CAO  CAP  CAF  122.36  3.000
 9SZ  CAQ  CAP  CAF  130.94  3.000
 9SZ  H19  CAQ  CAY  117.57  3.000
 9SZ  H19  CAQ  CAR  117.91  3.000
 9SZ  CAY  CAQ  CAR   98.61  3.000
 9SZ  H19  CAQ  CAP  115.02  3.000
 9SZ  CAR  CAQ  CAP   98.86  3.000
 9SZ  CAY  CAQ  CAP  106.08  3.000
 9SZ  H21  CAR  H20  109.44  3.000
 9SZ  H21  CAR  CAS  113.29  3.000
 9SZ  H20  CAR  CAS  113.54  3.000
 9SZ  H21  CAR  CAQ  112.76  3.000
 9SZ  H20  CAR  CAQ  113.27  3.000
 9SZ  CAS  CAR  CAQ   93.92  3.000
 9SZ  H22  CAS  CAT  115.78  3.000
 9SZ  H22  CAS  CAR  118.91  3.000
 9SZ  CAT  CAS  CAR   98.79  3.000
 9SZ  H22  CAS  CAO  115.88  3.000
 9SZ  CAT  CAS  CAO  106.05  3.000
 9SZ  CAR  CAS  CAO   98.74  3.000
 9SZ  CAU  CAT  CAY  121.71  3.000
 9SZ  CAU  CAT  CAS  131.66  3.000
 9SZ  CAY  CAT  CAS  106.63  3.000
 9SZ  CAX  CAY  CAT  121.69  3.000
 9SZ  CAT  CAY  CAQ  106.53  3.000
 9SZ  CAX  CAY  CAQ  131.78  3.000
 9SZ  H23  CAX  CAW  121.69  3.000
 9SZ  H23  CAX  CAY  121.73  3.000
 9SZ  CAW  CAX  CAY  116.58  3.000
 9SZ  CAV  CAW  CAZ  106.72  3.000
 9SZ  CAV  CAW  CAX  121.62  3.000
 9SZ  CAZ  CAW  CAX  131.65  3.000
 9SZ  H24  CAZ  CBH  116.21  3.000
 9SZ  H24  CAZ  CBA  118.26  3.000
 9SZ  CBH  CAZ  CBA   98.83  3.000
 9SZ  H24  CAZ  CAW  116.22  3.000
 9SZ  CBH  CAZ  CAW  105.58  3.000
 9SZ  CBA  CAZ  CAW   98.97  3.000
 9SZ  H26  CBA  H25  109.67  3.000
 9SZ  H26  CBA  CBB  113.07  3.000
 9SZ  H25  CBA  CBB  113.25  3.000
 9SZ  H26  CBA  CAZ  112.98  3.000
 9SZ  H25  CBA  CAZ  113.26  3.000
 9SZ  CBB  CBA  CAZ   93.94  3.000
 9SZ  CBC  CBH  CBG  121.03  3.000
 9SZ  CBC  CBH  CAZ  106.55  3.000
 9SZ  CBG  CBH  CAZ  132.41  3.000
 9SZ  H27  CBG  CBF  120.46  3.000
 9SZ  H27  CBG  CBH  121.33  3.000
 9SZ  CBF  CBG  CBH  118.21  3.000
 9SZ  H28  CBF  CBE  119.59  3.000
 9SZ  H28  CBF  CBG  119.65  3.000
 9SZ  CBE  CBF  CBG  120.76  3.000
 9SZ  H29  CBE  CBD  119.56  3.000
 9SZ  H29  CBE  CBF  119.65  3.000
 9SZ  CBD  CBE  CBF  120.79  3.000
 9SZ  H30  CBD  CBC  121.29  3.000
 9SZ  H30  CBD  CBE  120.47  3.000
 9SZ  CBC  CBD  CBE  118.24  3.000
 9SZ  CBB  CBC  CBD  132.46  3.000
 9SZ  CBD  CBC  CBH  120.96  3.000
 9SZ  CBB  CBC  CBH  106.57  3.000
 9SZ  H31  CBB  CAV  116.30  3.000
 9SZ  H31  CBB  CBC  116.10  3.000
 9SZ  CAV  CBB  CBC  105.71  3.000
 9SZ  H31  CBB  CBA  118.16  3.000
 9SZ  CBC  CBB  CBA   98.78  3.000
 9SZ  CAV  CBB  CBA   99.02  3.000
 9SZ  CAU  CAV  CBB  131.61  3.000
 9SZ  CAU  CAV  CAW  121.86  3.000
 9SZ  CBB  CAV  CAW  106.51  3.000
 9SZ  H32  CAU  CAV  122.41  3.000
 9SZ  H32  CAU  CAT  121.11  3.000
 9SZ  CAV  CAU  CAT  116.47  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
 9SZ  CONST_01  CAI  CAO  CAP  CAF    0.00   0.0  0
 9SZ  CONST_02  CAI  CAH  CAG  CAF    0.00   0.0  0
 9SZ  CONST_03  CAO  CAP  CAF  CAG    0.00   0.0  0
 9SZ  CONST_04  CAO  CAI  CAH  CAG    0.00   0.0  0
 9SZ  CONST_05  CBO  CBN  CBM  CBL    0.00   0.0  0
 9SZ  CONST_06  CBO  CBP  CBQ  CBL    0.00   0.0  0
 9SZ  CONST_07  CBP  CBQ  CBL  CBM    0.00   0.0  0
 9SZ  CONST_08  CBP  CBO  CBN  CBM    0.00   0.0  0
 9SZ  CONST_09  CBQ  CBL  CBM  CBN    0.00   0.0  0
 9SZ  CONST_10  CBQ  CBP  CBO  CBN    0.00   0.0  0
 9SZ  CONST_11  CBX  CBW  CBV  CBU    0.00   0.0  0
 9SZ  CONST_12  CBX  CBY  CBZ  CBU    0.00   0.0  0
 9SZ  CONST_13  CBY  CBX  CBW  CBV    0.00   0.0  0
 9SZ  CONST_14  CBY  CBZ  CBU  CBV    0.00   0.0  0
 9SZ  CONST_15  CBZ  CBU  CBV  CBW    0.00   0.0  0
 9SZ  CONST_16  CBZ  CBY  CBX  CBW    0.00   0.0  0
 9SZ  CONST_17  CAP  CAF  CAG  CAH    0.00   0.0  0
 9SZ  CONST_18  CAP  CAO  CAI  CAH    0.00   0.0  0
 9SZ  CONST_19  CAW  CAX  CAY  CAT    0.00   0.0  0
 9SZ  CONST_20  CAW  CAV  CAU  CAT    0.00   0.0  0
 9SZ  CONST_21  CAV  CAW  CAX  CAY    0.00   0.0  0
 9SZ  CONST_22  CAV  CAU  CAT  CAY    0.00   0.0  0
 9SZ  CONST_23  CAU  CAV  CAW  CAX    0.00   0.0  0
 9SZ  CONST_24  CAU  CAT  CAY  CAX    0.00   0.0  0
 9SZ  CONST_25  CBE  CBF  CBG  CBH    0.00   0.0  0
 9SZ  CONST_26  CBE  CBD  CBC  CBH    0.00   0.0  0
 9SZ  CONST_27  CBD  CBC  CBH  CBG    0.00   0.0  0
 9SZ  CONST_28  CBD  CBE  CBF  CBG    0.00   0.0  0
 9SZ  CONST_29  CBC  CBH  CBG  CBF    0.00   0.0  0
 9SZ  CONST_30  CBC  CBD  CBE  CBF    0.00   0.0  0
 9SZ  CONST_31  CAQ  CAP  CAF  OAE    0.00   0.0  0
 9SZ  CONST_32  CAO  CAP  CAF  OAE  180.00   0.0  0
 9SZ  CONST_33  CBK  CAG  CAF  OAE    0.00   0.0  0
 9SZ  CONST_34  CAH  CAG  CAF  OAE  180.00   0.0  0
 9SZ  CONST_35  OAJ  CAI  CAH  CAG  180.00   0.0  0
 9SZ  CONST_36  OAJ  CAI  CAH  CBI    0.00   0.0  0
 9SZ  CONST_37  CAP  CAO  CAI  OAJ  180.00   0.0  0
 9SZ  CONST_38  CAS  CAO  CAI  OAJ    0.00   0.0  0
 9SZ  CONST_39  H6   CBM  CBL  CBK    0.00   0.0  0
 9SZ  CONST_40  H15  CBP  CBQ  CBL  180.00   0.0  0
 9SZ  CONST_41  H10  CBV  CBU  CBT    0.00   0.0  0
 9SZ  CONST_42  H11  CBW  CBV  CBU  180.00   0.0  0
 9SZ  CONST_43  H13  CBY  CBZ  CBU  180.00   0.0  0
 9SZ  CONST_44  H12  CBX  CBW  CBV  180.00   0.0  0
 9SZ  CONST_45  H23  CAX  CAY  CAQ    0.00   0.0  0
 9SZ  CONST_46  H32  CAU  CAT  CAS    0.00   0.0  0
 9SZ  CONST_47  H27  CBG  CBH  CAZ    0.00   0.0  0
 9SZ  CONST_48  H28  CBF  CBG  CBH  180.00   0.0  0
 9SZ  CONST_49  H30  CBD  CBC  CBH  180.00   0.0  0
 9SZ  CONST_50  H29  CBE  CBF  CBG  180.00   0.0  0
 9SZ  Var_01    CAP  CAF  OAE  PAB  -91.48  30.0  2
 9SZ  Var_02    CAO  CAI  OAJ  PAK  -94.49  30.0  2
 9SZ  Var_03    OAL  PAK  OAJ  CAI   54.20  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
 9SZ  chir_01  CBK  CAG  CBL  CBJ  negativ
 9SZ  chir_02  CBT  CBN  CBU  CBS  negativ
 9SZ  chir_03  CBR  CBO  CBZ  CBS  positiv
 9SZ  chir_04  CBI  CAH  CBJ  CBQ  negativ
 9SZ  chir_05  CAQ  CAY  CAR  CAP  positiv
 9SZ  chir_06  CAS  CAR  CAT  CAO  positiv
 9SZ  chir_07  CAZ  CBH  CAW  CBA  negativ
 9SZ  chir_08  CBB  CBC  CAV  CBA  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
 9SZ  plan-1  CAZ  0.020
 9SZ  plan-1  CBH  0.020
 9SZ  plan-1  CBG  0.020
 9SZ  plan-1  CBF  0.020
 9SZ  plan-1  CBE  0.020
 9SZ  plan-1  CBD  0.020
 9SZ  plan-1  CBC  0.020
 9SZ  plan-1  CBB  0.020
 9SZ  plan-1  H27  0.020
 9SZ  plan-1  H28  0.020
 9SZ  plan-1  H29  0.020
 9SZ  plan-1  H30  0.020
 9SZ  plan-2  CBK  0.020
 9SZ  plan-2  CBL  0.020
 9SZ  plan-2  CBM  0.020
 9SZ  plan-2  CBN  0.020
 9SZ  plan-2  CBT  0.020
 9SZ  plan-2  CBR  0.020
 9SZ  plan-2  CBO  0.020
 9SZ  plan-2  CBP  0.020
 9SZ  plan-2  CBQ  0.020
 9SZ  plan-2  CBI  0.020
 9SZ  plan-2  H6   0.020
 9SZ  plan-2  H15  0.020
 9SZ  plan-3  CBT  0.020
 9SZ  plan-3  CBU  0.020
 9SZ  plan-3  CBV  0.020
 9SZ  plan-3  CBW  0.020
 9SZ  plan-3  CBX  0.020
 9SZ  plan-3  CBY  0.020
 9SZ  plan-3  CBZ  0.020
 9SZ  plan-3  CBR  0.020
 9SZ  plan-3  H10  0.020
 9SZ  plan-3  H11  0.020
 9SZ  plan-3  H12  0.020
 9SZ  plan-3  H13  0.020
 9SZ  plan-4  OAE  0.020
 9SZ  plan-4  CAF  0.020
 9SZ  plan-4  CAG  0.020
 9SZ  plan-4  CBK  0.020
 9SZ  plan-4  CBI  0.020
 9SZ  plan-4  CAH  0.020
 9SZ  plan-4  CAI  0.020
 9SZ  plan-4  OAJ  0.020
 9SZ  plan-4  CAO  0.020
 9SZ  plan-4  CAP  0.020
 9SZ  plan-4  CAQ  0.020
 9SZ  plan-4  CAS  0.020
 9SZ  plan-5  CAQ  0.020
 9SZ  plan-5  CAS  0.020
 9SZ  plan-5  CAT  0.020
 9SZ  plan-5  CAY  0.020
 9SZ  plan-5  CAX  0.020
 9SZ  plan-5  CAW  0.020
 9SZ  plan-5  CAZ  0.020
 9SZ  plan-5  CBB  0.020
 9SZ  plan-5  CAV  0.020
 9SZ  plan-5  CAU  0.020
 9SZ  plan-5  H23  0.020
 9SZ  plan-5  H32  0.020

