# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 16:41:44 2020
#   Inital geometry file: a 282 line input string
#   Ligand name: 2-azaniumylethyl (2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC
#
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
 9TL  9TL  '2-azaniumylethyl (2R)-2,3-bis{[(9Z)-octadec-9-enoyl]oxy}propyl phosphate'  ligand  129  51  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9TL
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
 9TL  CBE  C  CH3    0  -0.662   18.2378  -7.3872   2.2209
 9TL  CBF  C  CH2    0  -0.420   17.1895  -6.2842   2.2673
 9TL  CBG  C  CH2    0  -0.406   16.7777  -5.7940   0.8845
 9TL  CBH  C  CH2    0  -0.411   15.7376  -4.6815   0.9254
 9TL  CBI  C  CH2    0  -0.412   15.3326  -4.1773  -0.4542
 9TL  CBJ  C  CH2    0  -0.412   14.3139  -3.0456  -0.4008
 9TL  CBK  C  CH2    0  -0.415   13.9216  -2.5152  -1.7738
 9TL  CBL  C  CH2    0  -0.485   12.9396  -1.3457  -1.6936
 9TL  CBM  C  C1     0  -0.203   12.6400  -0.7484  -3.0327
 9TL  CBN  C  C1     0  -0.226   11.4437  -0.5622  -3.5894
 9TL  CBO  C  CH2    0  -0.490   10.1081  -0.8816  -2.9903
 9TL  CBP  C  CH2    0  -0.411    9.4326   0.3609  -2.4058
 9TL  CBQ  C  CH2    0  -0.414    8.0327   0.0845  -1.8716
 9TL  CBR  C  CH2    0  -0.413    7.3724   1.3195  -1.2729
 9TL  CBS  C  CH2    0  -0.416    5.9703   1.0551  -0.7382
 9TL  CBT  C  CH2    0  -0.418    5.3268   2.3004  -0.1420
 9TL  CBU  C  CH2    0  -0.585    3.9299   2.0224   0.3895
 9TL  CBV  C  C      0   0.613    3.2620   3.2305   0.9865
 9TL  OBY  O  O      0  -0.449    3.7332   4.3391   1.0200
 9TL  OBW  O  O2     0  -0.467    2.0648   2.9254   1.4841
 9TL  CAW  C  CH1    0  -0.054    1.2820   3.9587   2.0903
 9TL  CAX  C  CH2    0  -0.165    0.5181   4.7572   1.0474
 9TL  OAY  O  O2     0  -0.601   -0.1988   3.8923   0.1983
 9TL  PAZ  P  P      0   1.351   -1.3643   4.4751  -0.7893
 9TL  OBX  O  OP    -1  -0.784   -2.0355   5.6508  -0.1545
 9TL  OAB  O  O      0  -0.785   -0.8617   4.5423  -2.1971
 9TL  OBA  O  O2     0  -0.621   -2.3384   3.1426  -0.6495
 9TL  CBB  C  CH2    0  -0.158   -3.0937   2.7203  -1.7629
 9TL  CBC  C  CH2    0  -0.364   -4.2170   1.8619  -1.2335
 9TL  NBD  N  NT3    1  -0.785   -5.0455   2.6513  -0.2818
 9TL  CAV  C  CH2    0  -0.199    0.4266   3.3154   3.1565
 9TL  OAU  O  O2     0  -0.445   -0.4478   2.3577   2.5681
 9TL  CAT  C  C      0   0.613   -1.5289   1.9942   3.2450
 9TL  OAA  O  O      0  -0.454   -1.7919   2.4030   4.3488
 9TL  CAS  C  CH2    0  -0.591   -2.3632   1.0130   2.4655
 9TL  CAR  C  CH2    0  -0.427   -3.7472   0.8051   3.0599
 9TL  CAQ  C  CH2    0  -0.420   -4.5869  -0.1973   2.2787
 9TL  CAP  C  CH2    0  -0.413   -5.9682  -0.3883   2.8903
 9TL  CAO  C  CH2    0  -0.413   -6.8563  -1.3599   2.1244
 9TL  CAN  C  CH2    0  -0.415   -8.2143  -1.5447   2.7887
 9TL  CAM  C  CH2    0  -0.486   -9.1144  -2.5563   2.0778
 9TL  CAL  C  C1     0  -0.215  -10.4076  -2.7371   2.8096
 9TL  CAK  C  C1     0  -0.212  -11.6460  -2.5486   2.3565
 9TL  CAJ  C  CH2    0  -0.486  -12.0833  -2.1696   0.9759
 9TL  CAI  C  CH2    0  -0.415  -13.1078  -3.1595   0.4197
 9TL  CAH  C  CH2    0  -0.413  -13.6422  -2.7722  -0.9531
 9TL  CAG  C  CH2    0  -0.411  -14.6985  -3.7422  -1.4676
 9TL  CAF  C  CH2    0  -0.411  -15.2517  -3.3730  -2.8383
 9TL  CAE  C  CH2    0  -0.406  -16.3184  -4.3432  -3.3304
 9TL  CAD  C  CH2    0  -0.418  -16.8860  -3.9814  -4.6974
 9TL  CAC  C  CH3    0  -0.662  -17.9471  -4.9634  -5.1741
 9TL  H1   H  HCH3   0   0.225   18.5160  -7.7187   3.2220
 9TL  H2   H  HCH3   0   0.216   17.8711  -8.2590   1.6756
 9TL  H3   H  HCH3   0   0.215   19.1472  -7.0480   1.7214
 9TL  H4   H  HCH2   0   0.210   16.3047  -6.6434   2.8023
 9TL  H5   H  HCH2   0   0.210   17.5722  -5.4401   2.8497
 9TL  H6   H  HCH2   0   0.205   17.6651  -5.4408   0.3472
 9TL  H7   H  HCH2   0   0.206   16.3880  -6.6368   0.3025
 9TL  H8   H  HCH2   0   0.206   14.8480  -5.0359   1.4579
 9TL  H9   H  HCH2   0   0.206   16.1276  -3.8436   1.5143
 9TL  H10  H  HCH2   0   0.206   16.2245  -3.8348  -0.9908
 9TL  H11  H  HCH2   0   0.207   14.9265  -5.0084  -1.0413
 9TL  H12  H  HCH2   0   0.209   13.4170  -3.3882   0.1270
 9TL  H13  H  HCH2   0   0.208   14.7204  -2.2223   0.1973
 9TL  H14  H  HCH2   0   0.212   14.8214  -2.1937  -2.3097
 9TL  H15  H  HCH2   0   0.216   13.4821  -3.3208  -2.3704
 9TL  H16  H  HCH2   0   0.228   12.0248  -1.6679  -1.1903
 9TL  H17  H  HCH2   0   0.227   13.3804  -0.5700  -1.0562
 9TL  H18  H  H      0   0.226   13.5128  -0.4295  -3.5979
 9TL  H19  H  H      0   0.227   11.4129  -0.0887  -4.5673
 9TL  H20  H  HCH2   0   0.227    9.4598  -1.3060  -3.7634
 9TL  H21  H  HCH2   0   0.228   10.1971  -1.6429  -2.2116
 9TL  H22  H  HCH2   0   0.215   10.0596   0.7610  -1.6021
 9TL  H23  H  HCH2   0   0.214    9.3818   1.1422  -3.1715
 9TL  H24  H  HCH2   0   0.210    7.4066  -0.3088  -2.6802
 9TL  H25  H  HCH2   0   0.209    8.0834  -0.7054  -1.1141
 9TL  H26  H  HCH2   0   0.209    7.9999   1.7101  -0.4640
 9TL  H27  H  HCH2   0   0.210    7.3265   2.1098  -2.0301
 9TL  H28  H  HCH2   0   0.212    5.3400   0.6672  -1.5461
 9TL  H29  H  HCH2   0   0.213    6.0141   0.2657   0.0199
 9TL  H30  H  HCH2   0   0.224    5.9593   2.6837   0.6634
 9TL  H31  H  HCH2   0   0.225    5.2829   3.0850  -0.9019
 9TL  H32  H  HCH2   0   0.275    3.2856   1.6391  -0.4089
 9TL  H33  H  HCH2   0   0.273    3.9554   1.2340   1.1481
 9TL  H34  H  HCH1   0   0.272    1.9304   4.6654   2.6183
 9TL  H35  H  HCH2   0   0.229   -0.1429   5.4514   1.5760
 9TL  H36  H  HCH2   0   0.230    1.2264   5.3640   0.4741
 9TL  H38  H  HCH2   0   0.237   -3.5091   3.5595  -2.3308
 9TL  H39  H  HCH2   0   0.254   -2.5003   2.1186  -2.4555
 9TL  H40  H  HCH2   0   0.318   -4.8656   1.5183  -2.0349
 9TL  H41  H  HCH2   0   0.292   -3.8342   0.9960  -0.6959
 9TL  H42  H  HNT3   0   0.470   -5.6942   2.0706   0.2478
 9TL  H43  H  HNT3   0   0.463   -4.4566   3.1550   0.3846
 9TL  H44  H  HNT3   0   0.481   -5.6130   3.3506  -0.7626
 9TL  H45  H  HCH2   0   0.259    1.0613   2.8278   3.9013
 9TL  H46  H  HCH2   0   0.249   -0.1357   4.1018   3.6635
 9TL  H47  H  HCH2   0   0.259   -2.4154   1.3540   1.4279
 9TL  H48  H  HCH2   0   0.282   -1.8161   0.0644   2.4312
 9TL  H49  H  HCH2   0   0.235   -3.6540   0.4587   4.0918
 9TL  H50  H  HCH2   0   0.224   -4.2782   1.7608   3.1081
 9TL  H51  H  HCH2   0   0.178   -4.6909   0.1255   1.2351
 9TL  H52  H  HCH2   0   0.229   -4.0664  -1.1590   2.2314
 9TL  H53  H  HCH2   0   0.217   -5.8518  -0.7410   3.9206
 9TL  H54  H  HCH2   0   0.212   -6.4719   0.5824   2.9608
 9TL  H55  H  HCH2   0   0.209   -6.9951  -1.0021   1.0982
 9TL  H56  H  HCH2   0   0.212   -6.3529  -2.3293   2.0431
 9TL  H57  H  HCH2   0   0.214   -8.0654  -1.8671   3.8249
 9TL  H58  H  HCH2   0   0.217   -8.7300  -0.5805   2.8434
 9TL  H59  H  HCH2   0   0.228   -9.2791  -2.2432   1.0441
 9TL  H60  H  HCH2   0   0.227   -8.5877  -3.5163   2.0286
 9TL  H61  H  H      0   0.226  -10.3002  -3.0308   3.8514
 9TL  H62  H  H      0   0.225  -12.4597  -2.7004   3.0621
 9TL  H63  H  HCH2   0   0.227  -12.5424  -1.1742   1.0043
 9TL  H64  H  HCH2   0   0.228  -11.2340  -2.0974   0.2932
 9TL  H65  H  HCH2   0   0.216  -12.6585  -4.1565   0.3691
 9TL  H66  H  HCH2   0   0.212  -13.9437  -3.2381   1.1231
 9TL  H67  H  HCH2   0   0.208  -14.0665  -1.7629  -0.9063
 9TL  H68  H  HCH2   0   0.209  -12.8139  -2.7206  -1.6681
 9TL  H69  H  HCH2   0   0.207  -14.2751  -4.7521  -1.5086
 9TL  H70  H  HCH2   0   0.207  -15.5225  -3.7900  -0.7470
 9TL  H71  H  HCH2   0   0.206  -15.6699  -2.3608  -2.8006
 9TL  H72  H  HCH2   0   0.206  -14.4320  -3.3349  -3.5642
 9TL  H73  H  HCH2   0   0.205  -15.8987  -5.3549  -3.3695
 9TL  H74  H  HCH2   0   0.205  -17.1347  -4.3840  -2.6005
 9TL  H75  H  HCH2   0   0.209  -17.3091  -2.9727  -4.6574
 9TL  H76  H  HCH2   0   0.210  -16.0725  -3.9394  -5.4282
 9TL  H77  H  HCH3   0   0.215  -18.7841  -5.0114  -4.4747
 9TL  H78  H  HCH3   0   0.225  -18.3473  -4.6823  -6.1490
 9TL  H79  H  HCH3   0   0.216  -17.5377  -5.9715  -5.2634

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
 9TL  NBD  CBC  single  1.488  0.020  1.488
 9TL  CBC  CBB  single  1.510  0.020  1.510
 9TL  CBB  OBA  single  1.410  0.020  1.410
 9TL  OBA  PAZ  single  1.656  0.020  1.656
 9TL  OAB  PAZ  deloc   1.496  0.020  1.496
 9TL  CAX  OAY  single  1.408  0.020  1.408
 9TL  CAX  CAW  single  1.519  0.020  1.519
 9TL  OAY  PAZ  single  1.635  0.020  1.635
 9TL  PAZ  OBX  deloc   1.495  0.020  1.495
 9TL  CAW  CAV  single  1.511  0.020  1.511
 9TL  CAW  OBW  single  1.431  0.020  1.431
 9TL  CAV  OAU  single  1.424  0.020  1.424
 9TL  OBW  CBV  single  1.332  0.020  1.332
 9TL  CAS  CAT  single  1.505  0.020  1.505
 9TL  CAS  CAR  single  1.521  0.020  1.521
 9TL  CAQ  CAR  single  1.523  0.020  1.523
 9TL  CAQ  CAP  single  1.523  0.020  1.523
 9TL  CAT  OAU  single  1.326  0.020  1.326
 9TL  CAT  OAA  double  1.206  0.020  1.206
 9TL  CBV  OBY  double  1.205  0.020  1.205
 9TL  CBV  CBU  single  1.504  0.020  1.504
 9TL  CAP  CAO  single  1.523  0.020  1.523
 9TL  CBU  CBT  single  1.520  0.020  1.520
 9TL  CAO  CAN  single  1.523  0.020  1.523
 9TL  CAN  CAM  single  1.529  0.020  1.529
 9TL  CAM  CAL  single  1.497  0.020  1.497
 9TL  CAL  CAK  double  1.332  0.020  1.332
 9TL  CBT  CBS  single  1.523  0.020  1.523
 9TL  CAK  CAJ  single  1.497  0.020  1.497
 9TL  CBS  CBR  single  1.524  0.020  1.524
 9TL  CBR  CBQ  single  1.523  0.020  1.523
 9TL  CAJ  CAI  single  1.529  0.020  1.529
 9TL  CBQ  CBP  single  1.524  0.020  1.524
 9TL  CAI  CAH  single  1.523  0.020  1.523
 9TL  CBP  CBO  single  1.530  0.020  1.530
 9TL  CAH  CAG  single  1.524  0.020  1.524
 9TL  CBO  CBN  single  1.498  0.020  1.498
 9TL  CAG  CAF  single  1.524  0.020  1.524
 9TL  CBN  CBM  double  1.333  0.020  1.333
 9TL  CAD  CAC  single  1.522  0.020  1.522
 9TL  CAD  CAE  single  1.524  0.020  1.524
 9TL  CAF  CAE  single  1.524  0.020  1.524
 9TL  CBM  CBL  single  1.497  0.020  1.497
 9TL  CBL  CBK  single  1.529  0.020  1.529
 9TL  CBK  CBJ  single  1.523  0.020  1.523
 9TL  CBJ  CBI  single  1.524  0.020  1.524
 9TL  CBI  CBH  single  1.524  0.020  1.524
 9TL  CBH  CBG  single  1.524  0.020  1.524
 9TL  CBF  CBG  single  1.524  0.020  1.524
 9TL  CBF  CBE  single  1.522  0.020  1.522
 9TL  CBE  H1   single  0.970  0.020  1.090
 9TL  CBE  H2   single  0.970  0.020  1.090
 9TL  CBE  H3   single  0.970  0.020  1.090
 9TL  CBF  H4   single  0.970  0.020  1.090
 9TL  CBF  H5   single  0.970  0.020  1.090
 9TL  CBG  H6   single  0.970  0.020  1.090
 9TL  CBG  H7   single  0.970  0.020  1.090
 9TL  CBH  H8   single  0.970  0.020  1.090
 9TL  CBH  H9   single  0.970  0.020  1.090
 9TL  CBI  H10  single  0.970  0.020  1.090
 9TL  CBI  H11  single  0.970  0.020  1.090
 9TL  CBJ  H12  single  0.970  0.020  1.090
 9TL  CBJ  H13  single  0.970  0.020  1.090
 9TL  CBK  H14  single  0.970  0.020  1.090
 9TL  CBK  H15  single  0.970  0.020  1.090
 9TL  CBL  H16  single  0.970  0.020  1.090
 9TL  CBL  H17  single  0.970  0.020  1.090
 9TL  CBM  H18  single  0.930  0.020  1.080
 9TL  CBN  H19  single  0.930  0.020  1.080
 9TL  CBO  H20  single  0.970  0.020  1.090
 9TL  CBO  H21  single  0.970  0.020  1.090
 9TL  CBP  H22  single  0.970  0.020  1.090
 9TL  CBP  H23  single  0.970  0.020  1.090
 9TL  CBQ  H24  single  0.970  0.020  1.090
 9TL  CBQ  H25  single  0.970  0.020  1.090
 9TL  CBR  H26  single  0.970  0.020  1.090
 9TL  CBR  H27  single  0.970  0.020  1.090
 9TL  CBS  H28  single  0.970  0.020  1.090
 9TL  CBS  H29  single  0.970  0.020  1.090
 9TL  CBT  H30  single  0.970  0.020  1.090
 9TL  CBT  H31  single  0.970  0.020  1.090
 9TL  CBU  H32  single  0.970  0.020  1.090
 9TL  CBU  H33  single  0.970  0.020  1.090
 9TL  CAW  H34  single  0.970  0.020  1.090
 9TL  CAX  H35  single  0.970  0.020  1.090
 9TL  CAX  H36  single  0.970  0.020  1.090
 9TL  CBB  H38  single  0.970  0.020  1.090
 9TL  CBB  H39  single  0.970  0.020  1.090
 9TL  CBC  H40  single  0.970  0.020  1.090
 9TL  CBC  H41  single  0.970  0.020  1.090
 9TL  NBD  H42  single  0.890  0.020  1.040
 9TL  NBD  H43  single  0.890  0.020  1.040
 9TL  NBD  H44  single  0.890  0.020  1.040
 9TL  CAV  H45  single  0.970  0.020  1.090
 9TL  CAV  H46  single  0.970  0.020  1.090
 9TL  CAS  H47  single  0.970  0.020  1.090
 9TL  CAS  H48  single  0.970  0.020  1.090
 9TL  CAR  H49  single  0.970  0.020  1.090
 9TL  CAR  H50  single  0.970  0.020  1.090
 9TL  CAQ  H51  single  0.970  0.020  1.090
 9TL  CAQ  H52  single  0.970  0.020  1.090
 9TL  CAP  H53  single  0.970  0.020  1.090
 9TL  CAP  H54  single  0.970  0.020  1.090
 9TL  CAO  H55  single  0.970  0.020  1.090
 9TL  CAO  H56  single  0.970  0.020  1.090
 9TL  CAN  H57  single  0.970  0.020  1.090
 9TL  CAN  H58  single  0.970  0.020  1.090
 9TL  CAM  H59  single  0.970  0.020  1.090
 9TL  CAM  H60  single  0.970  0.020  1.090
 9TL  CAL  H61  single  0.930  0.020  1.080
 9TL  CAK  H62  single  0.930  0.020  1.080
 9TL  CAJ  H63  single  0.970  0.020  1.090
 9TL  CAJ  H64  single  0.970  0.020  1.090
 9TL  CAI  H65  single  0.970  0.020  1.090
 9TL  CAI  H66  single  0.970  0.020  1.090
 9TL  CAH  H67  single  0.970  0.020  1.090
 9TL  CAH  H68  single  0.970  0.020  1.090
 9TL  CAG  H69  single  0.970  0.020  1.090
 9TL  CAG  H70  single  0.970  0.020  1.090
 9TL  CAF  H71  single  0.970  0.020  1.090
 9TL  CAF  H72  single  0.970  0.020  1.090
 9TL  CAE  H73  single  0.970  0.020  1.090
 9TL  CAE  H74  single  0.970  0.020  1.090
 9TL  CAD  H75  single  0.970  0.020  1.090
 9TL  CAD  H76  single  0.970  0.020  1.090
 9TL  CAC  H77  single  0.970  0.020  1.090
 9TL  CAC  H78  single  0.970  0.020  1.090
 9TL  CAC  H79  single  0.970  0.020  1.090

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
 9TL  H3   CBE  H2   107.42  3.000
 9TL  H3   CBE  H1   107.58  3.000
 9TL  H2   CBE  H1   107.55  3.000
 9TL  H3   CBE  CBF  111.25  3.000
 9TL  H2   CBE  CBF  111.25  3.000
 9TL  H1   CBE  CBF  111.59  3.000
 9TL  H5   CBF  H4   105.99  3.000
 9TL  H5   CBF  CBG  109.22  3.000
 9TL  H4   CBF  CBG  109.31  3.000
 9TL  H5   CBF  CBE  109.52  3.000
 9TL  H4   CBF  CBE  109.50  3.000
 9TL  CBG  CBF  CBE  113.05  3.000
 9TL  H7   CBG  H6   105.99  3.000
 9TL  H7   CBG  CBH  109.45  3.000
 9TL  H6   CBG  CBH  109.31  3.000
 9TL  H7   CBG  CBF  109.31  3.000
 9TL  H6   CBG  CBF  109.26  3.000
 9TL  CBH  CBG  CBF  113.27  3.000
 9TL  H9   CBH  H8   105.97  3.000
 9TL  H9   CBH  CBI  109.16  3.000
 9TL  H8   CBH  CBI  109.35  3.000
 9TL  H9   CBH  CBG  109.25  3.000
 9TL  H8   CBH  CBG  109.33  3.000
 9TL  CBI  CBH  CBG  113.50  3.000
 9TL  H11  CBI  H10  106.05  3.000
 9TL  H11  CBI  CBJ  109.53  3.000
 9TL  H10  CBI  CBJ  109.22  3.000
 9TL  H11  CBI  CBH  109.43  3.000
 9TL  H10  CBI  CBH  109.30  3.000
 9TL  CBJ  CBI  CBH  113.07  3.000
 9TL  H13  CBJ  H12  106.00  3.000
 9TL  H13  CBJ  CBK  109.02  3.000
 9TL  H12  CBJ  CBK  109.41  3.000
 9TL  H13  CBJ  CBI  109.22  3.000
 9TL  H12  CBJ  CBI  109.39  3.000
 9TL  CBK  CBJ  CBI  113.53  3.000
 9TL  H15  CBK  H14  106.21  3.000
 9TL  H15  CBK  CBL  109.49  3.000
 9TL  H14  CBK  CBL  109.19  3.000
 9TL  H15  CBK  CBJ  109.78  3.000
 9TL  H14  CBK  CBJ  109.36  3.000
 9TL  CBL  CBK  CBJ  112.61  3.000
 9TL  H17  CBL  H16  106.10  3.000
 9TL  H17  CBL  CBM  108.56  3.000
 9TL  H16  CBL  CBM  111.24  3.000
 9TL  H17  CBL  CBK  108.26  3.000
 9TL  H16  CBL  CBK  109.65  3.000
 9TL  CBM  CBL  CBK  112.76  3.000
 9TL  H18  CBM  CBN  117.54  3.000
 9TL  H18  CBM  CBL  114.92  3.000
 9TL  CBN  CBM  CBL  127.54  3.000
 9TL  H19  CBN  CBO  115.30  3.000
 9TL  H19  CBN  CBM  117.53  3.000
 9TL  CBO  CBN  CBM  127.12  3.000
 9TL  H21  CBO  H20  106.35  3.000
 9TL  H21  CBO  CBP  109.24  3.000
 9TL  H20  CBO  CBP  108.85  3.000
 9TL  H21  CBO  CBN  111.16  3.000
 9TL  H20  CBO  CBN  109.16  3.000
 9TL  CBP  CBO  CBN  111.91  3.000
 9TL  H23  CBP  H22  106.21  3.000
 9TL  H23  CBP  CBQ  109.39  3.000
 9TL  H22  CBP  CBQ  109.58  3.000
 9TL  H23  CBP  CBO  109.43  3.000
 9TL  H22  CBP  CBO  108.92  3.000
 9TL  CBQ  CBP  CBO  113.09  3.000
 9TL  H25  CBQ  H24  106.14  3.000
 9TL  H25  CBQ  CBR  109.45  3.000
 9TL  H24  CBQ  CBR  109.48  3.000
 9TL  H25  CBQ  CBP  109.31  3.000
 9TL  H24  CBQ  CBP  109.35  3.000
 9TL  CBR  CBQ  CBP  112.89  3.000
 9TL  H27  CBR  H26  106.09  3.000
 9TL  H27  CBR  CBS  109.22  3.000
 9TL  H26  CBR  CBS  109.26  3.000
 9TL  H27  CBR  CBQ  109.35  3.000
 9TL  H26  CBR  CBQ  109.32  3.000
 9TL  CBS  CBR  CBQ  113.34  3.000
 9TL  H29  CBS  H28  106.15  3.000
 9TL  H29  CBS  CBT  109.58  3.000
 9TL  H28  CBS  CBT  109.58  3.000
 9TL  H29  CBS  CBR  109.34  3.000
 9TL  H28  CBS  CBR  109.39  3.000
 9TL  CBT  CBS  CBR  112.59  3.000
 9TL  H31  CBT  H30  106.48  3.000
 9TL  H31  CBT  CBU  109.72  3.000
 9TL  H30  CBT  CBU  109.76  3.000
 9TL  H31  CBT  CBS  109.36  3.000
 9TL  H30  CBT  CBS  109.30  3.000
 9TL  CBU  CBT  CBS  112.06  3.000
 9TL  H33  CBU  H32  105.48  3.000
 9TL  H33  CBU  CBV  108.29  3.000
 9TL  H32  CBU  CBV  108.01  3.000
 9TL  H33  CBU  CBT  110.65  3.000
 9TL  H32  CBU  CBT  110.47  3.000
 9TL  CBV  CBU  CBT  113.58  3.000
 9TL  OBW  CBV  OBY  123.49  3.000
 9TL  OBY  CBV  CBU  125.19  3.000
 9TL  OBW  CBV  CBU  111.32  3.000
 9TL  CAW  OBW  CBV  118.98  3.000
 9TL  H34  CAW  CAV  105.66  3.000
 9TL  H34  CAW  CAX  106.83  3.000
 9TL  CAV  CAW  CAX  115.05  3.000
 9TL  H34  CAW  OBW  110.27  3.000
 9TL  CAV  CAW  OBW  107.53  3.000
 9TL  CAX  CAW  OBW  111.33  3.000
 9TL  H36  CAX  H35  106.98  3.000
 9TL  H36  CAX  OAY  110.74  3.000
 9TL  H35  CAX  OAY  111.92  3.000
 9TL  H36  CAX  CAW  108.99  3.000
 9TL  H35  CAX  CAW  107.79  3.000
 9TL  OAY  CAX  CAW  110.31  3.000
 9TL  PAZ  OAY  CAX  120.54  3.000
 9TL  OBA  PAZ  OAB  108.24  3.000
 9TL  OAB  PAZ  OBX  120.99  3.000
 9TL  OBA  PAZ  OBX  109.43  3.000
 9TL  OBX  PAZ  OAY  110.11  3.000
 9TL  OAB  PAZ  OAY  110.17  3.000
 9TL  OBA  PAZ  OAY   94.67  3.000
 9TL  CBB  OBA  PAZ  119.29  3.000
 9TL  H39  CBB  H38  107.41  3.000
 9TL  H39  CBB  CBC  108.25  3.000
 9TL  H38  CBB  CBC  109.60  3.000
 9TL  H39  CBB  OBA  111.99  3.000
 9TL  H38  CBB  OBA  112.53  3.000
 9TL  CBC  CBB  OBA  106.98  3.000
 9TL  H41  CBC  H40  108.82  3.000
 9TL  H41  CBC  NBD  107.57  3.000
 9TL  H40  CBC  NBD  107.87  3.000
 9TL  H41  CBC  CBB  111.33  3.000
 9TL  H40  CBC  CBB  111.43  3.000
 9TL  NBD  CBC  CBB  109.68  3.000
 9TL  H44  NBD  H43  106.85  3.000
 9TL  H44  NBD  H42  106.34  3.000
 9TL  H43  NBD  H42  107.98  3.000
 9TL  H44  NBD  CBC  111.81  3.000
 9TL  H43  NBD  CBC  110.95  3.000
 9TL  H42  NBD  CBC  112.60  3.000
 9TL  H46  CAV  H45  107.69  3.000
 9TL  H46  CAV  OAU  111.10  3.000
 9TL  H45  CAV  OAU  109.75  3.000
 9TL  H46  CAV  CAW  108.22  3.000
 9TL  H45  CAV  CAW  110.00  3.000
 9TL  OAU  CAV  CAW  110.03  3.000
 9TL  CAT  OAU  CAV  118.29  3.000
 9TL  CAS  CAT  OAA  125.03  3.000
 9TL  OAA  CAT  OAU  123.50  3.000
 9TL  CAS  CAT  OAU  111.47  3.000
 9TL  H48  CAS  H47  105.32  3.000
 9TL  H48  CAS  CAR  110.38  3.000
 9TL  H47  CAS  CAR  111.72  3.000
 9TL  H48  CAS  CAT  107.69  3.000
 9TL  H47  CAS  CAT  108.34  3.000
 9TL  CAR  CAS  CAT  113.02  3.000
 9TL  H50  CAR  H49  106.06  3.000
 9TL  H50  CAR  CAQ  109.25  3.000
 9TL  H49  CAR  CAQ  108.84  3.000
 9TL  H50  CAR  CAS  109.84  3.000
 9TL  H49  CAR  CAS  109.57  3.000
 9TL  CAQ  CAR  CAS  113.04  3.000
 9TL  H52  CAQ  H51  105.22  3.000
 9TL  H52  CAQ  CAP  109.79  3.000
 9TL  H51  CAQ  CAP  109.45  3.000
 9TL  H52  CAQ  CAR  109.76  3.000
 9TL  H51  CAQ  CAR  110.27  3.000
 9TL  CAP  CAQ  CAR  112.12  3.000
 9TL  H54  CAP  H53  105.88  3.000
 9TL  H54  CAP  CAO  109.23  3.000
 9TL  H53  CAP  CAO  109.24  3.000
 9TL  H54  CAP  CAQ  109.37  3.000
 9TL  H53  CAP  CAQ  108.78  3.000
 9TL  CAO  CAP  CAQ  114.02  3.000
 9TL  H56  CAO  H55  106.12  3.000
 9TL  H56  CAO  CAN  109.56  3.000
 9TL  H55  CAO  CAN  109.59  3.000
 9TL  H56  CAO  CAP  109.51  3.000
 9TL  H55  CAO  CAP  109.67  3.000
 9TL  CAN  CAO  CAP  112.21  3.000
 9TL  H58  CAN  H57  106.02  3.000
 9TL  H58  CAN  CAM  109.18  3.000
 9TL  H57  CAN  CAM  108.97  3.000
 9TL  H58  CAN  CAO  109.57  3.000
 9TL  H57  CAN  CAO  109.09  3.000
 9TL  CAM  CAN  CAO  113.73  3.000
 9TL  H60  CAM  H59  106.31  3.000
 9TL  H60  CAM  CAL  109.35  3.000
 9TL  H59  CAM  CAL  111.53  3.000
 9TL  H60  CAM  CAN  108.51  3.000
 9TL  H59  CAM  CAN  109.81  3.000
 9TL  CAL  CAM  CAN  111.17  3.000
 9TL  H61  CAL  CAK  117.11  3.000
 9TL  H61  CAL  CAM  114.55  3.000
 9TL  CAK  CAL  CAM  128.30  3.000
 9TL  H62  CAK  CAJ  114.53  3.000
 9TL  H62  CAK  CAL  117.07  3.000
 9TL  CAJ  CAK  CAL  128.39  3.000
 9TL  H64  CAJ  H63  106.37  3.000
 9TL  H64  CAJ  CAI  109.66  3.000
 9TL  H63  CAJ  CAI  108.45  3.000
 9TL  H64  CAJ  CAK  111.47  3.000
 9TL  H63  CAJ  CAK  109.16  3.000
 9TL  CAI  CAJ  CAK  111.54  3.000
 9TL  H66  CAI  H65  106.11  3.000
 9TL  H66  CAI  CAH  109.23  3.000
 9TL  H65  CAI  CAH  109.50  3.000
 9TL  H66  CAI  CAJ  108.92  3.000
 9TL  H65  CAI  CAJ  109.35  3.000
 9TL  CAH  CAI  CAJ  113.47  3.000
 9TL  H68  CAH  H67  106.10  3.000
 9TL  H68  CAH  CAG  109.51  3.000
 9TL  H67  CAH  CAG  109.41  3.000
 9TL  H68  CAH  CAI  109.57  3.000
 9TL  H67  CAH  CAI  109.36  3.000
 9TL  CAG  CAH  CAI  112.69  3.000
 9TL  H70  CAG  H69  105.97  3.000
 9TL  H70  CAG  CAF  109.22  3.000
 9TL  H69  CAG  CAF  109.27  3.000
 9TL  H70  CAG  CAH  109.09  3.000
 9TL  H69  CAG  CAH  109.35  3.000
 9TL  CAF  CAG  CAH  113.65  3.000
 9TL  H72  CAF  H71  106.03  3.000
 9TL  H72  CAF  CAE  109.39  3.000
 9TL  H71  CAF  CAE  109.40  3.000
 9TL  H72  CAF  CAG  109.45  3.000
 9TL  H71  CAF  CAG  109.36  3.000
 9TL  CAE  CAF  CAG  112.98  3.000
 9TL  H74  CAE  H73  105.94  3.000
 9TL  H74  CAE  CAD  109.20  3.000
 9TL  H73  CAE  CAD  109.26  3.000
 9TL  H74  CAE  CAF  109.28  3.000
 9TL  H73  CAE  CAF  109.34  3.000
 9TL  CAD  CAE  CAF  113.54  3.000
 9TL  H76  CAD  H75  106.05  3.000
 9TL  H76  CAD  CAC  109.50  3.000
 9TL  H75  CAD  CAC  109.66  3.000
 9TL  H76  CAD  CAE  109.35  3.000
 9TL  H75  CAD  CAE  109.27  3.000
 9TL  CAC  CAD  CAE  112.79  3.000
 9TL  H79  CAC  H78  107.61  3.000
 9TL  H79  CAC  H77  107.42  3.000
 9TL  H78  CAC  H77  107.62  3.000
 9TL  H79  CAC  CAD  111.09  3.000
 9TL  H78  CAC  CAD  111.67  3.000
 9TL  H77  CAC  CAD  111.23  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
 9TL  Var_01  CBO  CBN  CBM  CBL     1.43   0.0  2
 9TL  Var_02  CAJ  CAK  CAL  CAM     3.27   0.0  2
 9TL  Var_03  CBH  CBG  CBF  CBE  -179.50  30.0  3
 9TL  Var_04  CBI  CBH  CBG  CBF   179.40  30.0  1
 9TL  Var_05  CBJ  CBI  CBH  CBG  -178.81  30.0  2
 9TL  Var_06  CBK  CBJ  CBI  CBH   178.89  30.0  1
 9TL  Var_07  CBL  CBK  CBJ  CBI  -177.82  30.0  2
 9TL  Var_08  CBM  CBL  CBK  CBJ   175.22  30.0  1
 9TL  Var_09  CBN  CBM  CBL  CBK   125.61  30.0  2
 9TL  Var_10  CBP  CBO  CBN  CBM    99.73  30.0  2
 9TL  Var_11  CBQ  CBP  CBO  CBN   176.20  30.0  1
 9TL  Var_12  CBR  CBQ  CBP  CBO   179.17  30.0  1
 9TL  Var_13  CBS  CBR  CBQ  CBP   179.87  30.0  1
 9TL  Var_14  CBT  CBS  CBR  CBQ   179.92  30.0  2
 9TL  Var_15  CBU  CBT  CBS  CBR  -179.91  30.0  1
 9TL  Var_16  CBV  CBU  CBT  CBS  -179.99  30.0  1
 9TL  Var_17  OBW  CBV  CBU  CBT  -177.56  30.0  1
 9TL  Var_18  OBA  PAZ  OAY  CAX  -144.77  30.0  3
 9TL  Var_19  CBC  CBB  OBA  PAZ  -159.58  30.0  1
 9TL  Var_20  NBD  CBC  CBB  OBA    59.00  30.0  1
 9TL  Var_21  CAS  CAT  OAU  CAV   178.19  30.0  1
 9TL  Var_22  CAR  CAS  CAT  OAU  -167.37  30.0  1
 9TL  Var_23  CAQ  CAR  CAS  CAT  -179.47  30.0  3
 9TL  Var_24  CAP  CAQ  CAR  CAS  -179.93  30.0  1
 9TL  Var_25  CAO  CAP  CAQ  CAR   178.71  30.0  3
 9TL  Var_26  CAN  CAO  CAP  CAQ   178.68  30.0  3
 9TL  Var_27  CAM  CAN  CAO  CAP  -177.72  30.0  3
 9TL  Var_28  CAL  CAM  CAN  CAO   177.55  30.0  3
 9TL  Var_29  CAK  CAL  CAM  CAN   122.00  30.0  3
 9TL  Var_30  CAI  CAJ  CAK  CAL   125.84  30.0  3
 9TL  Var_31  CAH  CAI  CAJ  CAK   176.74  30.0  3
 9TL  Var_32  CAG  CAH  CAI  CAJ  -177.89  30.0  3
 9TL  Var_33  CAF  CAG  CAH  CAI   179.82  30.0  3
 9TL  Var_34  CAE  CAF  CAG  CAH  -179.30  30.0  3
 9TL  Var_35  CAD  CAE  CAF  CAG   179.68  30.0  3
 9TL  Var_36  CAC  CAD  CAE  CAF   179.85  30.0  1
 9TL  Var_37  H1   CBE  CBF  CBG   179.90  30.0  3
 9TL  Var_38  H35  CAX  OAY  PAZ    46.05  30.0  1
 9TL  Var_39  H42  NBD  CBC  CBB  -168.07  30.0  3
 9TL  Var_40  H45  CAV  OAU  CAT    79.09  30.0  1
 9TL  Var_41  H77  CAC  CAD  CAE    59.21  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
 9TL  chir_01  CAW  CAX  CAV  OBW  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
 9TL  plan-1  OAU  0.020
 9TL  plan-1  CAT  0.020
 9TL  plan-1  OAA  0.020
 9TL  plan-1  CAS  0.020
 9TL  plan-2  CBU  0.020
 9TL  plan-2  CBV  0.020
 9TL  plan-2  OBY  0.020
 9TL  plan-2  OBW  0.020
 9TL  plan-3  CAM  0.020
 9TL  plan-3  CAL  0.020
 9TL  plan-3  CAK  0.020
 9TL  plan-3  CAJ  0.020
 9TL  plan-3  H61  0.020
 9TL  plan-3  H62  0.020
 9TL  plan-4  CBL  0.020
 9TL  plan-4  CBM  0.020
 9TL  plan-4  CBN  0.020
 9TL  plan-4  CBO  0.020
 9TL  plan-4  H18  0.020
 9TL  plan-4  H19  0.020

