# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 15:24:41 2022
#   Inital geometry file: a 251 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OC)c(OC[C@@H](O)[C@H](O)COc6cccc2c6)c5)cc1OC
#
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
 T5B  T5B  'None                     '  ligand  110  55  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T5B
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
 T5B  CCC  C  CH3   0  -0.436  21.5560   -3.8607   0.9921
 T5B  OCB  O  O2    0  -0.463  22.3411   -2.7093   1.2171
 T5B  CBL  C  CR6   0   0.326  23.6812   -2.8320   1.1548
 T5B  CBM  C  CR16  0  -0.434  24.3549   -4.0101   0.8855
 T5B  CBK  C  CR6   0   0.292  24.4136   -1.6467   1.3839
 T5B  OBZ  O  O2    0  -0.463  23.6803   -0.5442   1.6383
 T5B  CCA  C  CH3   0  -0.434  24.3656    0.6675   1.8676
 T5B  CBJ  C  CR16  0  -0.368  25.7950   -1.6905   1.3298
 T5B  CBI  C  CR16  0  -0.328  26.4584   -2.8878   1.0548
 T5B  CBC  C  CR6   0   0.124  25.7535   -4.0548   0.8326
 T5B  CBB  C  CH2   0  -0.519  26.4507   -5.3613   0.5650
 T5B  CAZ  C  CH2   0  -0.482  26.2600   -6.3917   1.6781
 T5B  CAY  C  CH1   0  -0.026  26.8024   -5.9191   3.0181
 T5B  OAW  O  O2    0  -0.457  26.5192   -6.9747   3.9599
 T5B  C    C  C     0   0.610  26.4198   -6.6722   5.2453
 T5B  O    O  O     0  -0.429  26.4422   -5.5511   5.6833
 T5B  CA   C  CH1   0  -0.265  26.2101   -7.9191   6.0993
 T5B  CB   C  CH2   0  -0.423  26.5236   -7.6745   7.5733
 T5B  CAS  C  CH2   0  -0.455  28.0185   -7.5463   7.8328
 T5B  CAT  C  CH2   0  -0.423  28.7520   -8.7461   7.2508
 T5B  CAU  C  CH2   0  -0.328  28.4103   -8.9271   5.7796
 T5B  N    N  NT    0  -0.459  26.9716   -9.0438   5.5852
 T5B  CAI  C  C     0   0.612  26.3292  -10.0119   4.8862
 T5B  OAJ  O  O     0  -0.489  25.1209   -9.9657   4.6973
 T5B  CAG  C  CH1   0  -0.488  27.1554  -11.1564   4.2992
 T5B  CAH  C  CH1   0  -0.193  26.3415  -12.4591   4.2140
 T5B  CAL  C  CH2   0  -0.422  25.9764  -12.9609   5.6141
 T5B  CAM  C  CH2   0  -0.430  25.2094  -14.2782   5.5695
 T5B  CAN  C  CH2   0  -0.428  25.9833  -15.3499   4.8121
 T5B  CAO  C  CH2   0  -0.428  26.3562  -14.8612   3.4182
 T5B  CAP  C  CH2   0  -0.416  27.1230  -13.5441   3.4705
 T5B  CAF  C  CR6   0   0.202  27.6864  -10.7107   2.9517
 T5B  CAA  C  CR16  0  -0.497  29.0535  -10.7066   2.7165
 T5B  CAE  C  CR16  0  -0.460  26.8019  -10.3505   1.9401
 T5B  CAD  C  CR6   0   0.347  27.2903  -10.0068   0.6832
 T5B  OBX  O  O2    0  -0.464  26.5175   -9.6618  -0.3620
 T5B  CBY  C  CH3   0  -0.443  25.1146   -9.6553  -0.1927
 T5B  CAC  C  CR6   0   0.144  28.6685   -9.9984   0.4397
 T5B  OBV  O  O2    0  -0.477  29.1388   -9.6815  -0.7959
 T5B  CBW  C  CH3   0  -0.425  29.3507   -8.2925  -1.0064
 T5B  CAB  C  CR6   0   0.368  29.5509  -10.3350   1.4673
 T5B  OBO  O  O2    0  -0.467  30.8586  -10.2921   1.1635
 T5B  CBP  C  CH2   0  -0.214  31.7997  -10.3398   2.2183
 T5B  CBQ  C  CH1   0  -0.017  33.1490   -9.8628   1.7156
 T5B  OBT  O  OH1   0  -0.670  33.6807  -10.7353   0.7385
 T5B  CBR  C  CH1   0   0.027  33.1600   -8.4747   1.0649
 T5B  OBU  O  OH1   0  -0.671  34.4812   -8.1215   0.7262
 T5B  CBS  C  CH2   0  -0.222  32.6637   -7.3487   1.9623
 T5B  OBN  O  O2    0  -0.480  31.2636   -7.4685   2.0832
 T5B  CBE  C  CR6   0   0.415  30.5304   -6.4520   2.5741
 T5B  CBD  C  CR16  0  -0.390  29.1525   -6.6578   2.5798
 T5B  CBA  C  CR6   0   0.119  28.2893   -5.6657   3.0192
 T5B  CBH  C  CR16  0  -0.324  28.8090   -4.4561   3.4717
 T5B  CBG  C  CR16  0  -0.228  30.1813   -4.2614   3.4842
 T5B  CBF  C  CR16  0  -0.381  31.0535   -5.2502   3.0446
 T5B  HCL  H  HCH3  0   0.258  20.5179   -3.5491   1.0806
 T5B  HCM  H  HCH3  0   0.226  21.7135   -4.2762  -0.0070
 T5B  HCK  H  HCH3  0   0.226  21.7528   -4.6419   1.7316
 T5B  HBM  H  HCR6  0   0.274  23.8001   -4.9232   0.7069
 T5B  HCH  H  HCH3  0   0.256  23.6053    1.4241   2.0472
 T5B  HCI  H  HCH3  0   0.225  25.0177    0.6118   2.7438
 T5B  HCJ  H  HCH3  0   0.225  24.9647    0.9705   1.0041
 T5B  HBJ  H  HCR6  0   0.276  26.3821   -0.7979   1.4997
 T5B  HBI  H  HCR6  0   0.243  27.5409   -2.8929   1.0201
 T5B  HBB  H  HCH2  0   0.255  26.0759   -5.8019  -0.3629
 T5B  HCA  H  HCH2  0   0.248  27.5169   -5.1823   0.4078
 T5B  HAZ  H  HCH2  0   0.251  25.1963   -6.6173   1.7933
 T5B  HB9  H  HCH2  0   0.257  26.7473   -7.3240   1.3852
 T5B  HAY  H  HCH1  0   0.265  26.2758   -5.0111   3.3210
 T5B  HA   H  HCH1  0   0.318  25.1489   -8.1631   6.0060
 T5B  HB2  H  HCH2  0   0.249  25.9821   -6.7951   7.9214
 T5B  HB1  H  HCH2  0   0.244  26.1296   -8.5257   8.1345
 T5B  HB4  H  HCH2  0   0.243  28.2040   -7.4658   8.9052
 T5B  HB3  H  HCH2  0   0.225  28.4031   -6.6281   7.3797
 T5B  HB6  H  HCH2  0   0.226  28.4773   -9.6546   7.7943
 T5B  HB5  H  HCH2  0   0.242  29.8328   -8.6266   7.3470
 T5B  HB8  H  HCH2  0   0.273  28.9185   -9.8006   5.3887
 T5B  HB7  H  HCH2  0   0.246  28.7865   -8.0734   5.2027
 T5B  HAG  H  HCH1  0   0.268  28.0085  -11.3814   4.9431
 T5B  HAH  H  HCH1  0   0.220  25.4171  -12.2637   3.6598
 T5B  HAM  H  HCH2  0   0.206  26.9012  -13.1011   6.1871
 T5B  HAL  H  HCH2  0   0.233  25.3871  -12.2152   6.1519
 T5B  HAO  H  HCH2  0   0.208  24.2429  -14.1163   5.0797
 T5B  HAN  H  HCH2  0   0.225  24.9883  -14.6131   6.5859
 T5B  HAQ  H  HCH2  0   0.224  25.3974  -16.2703   4.7493
 T5B  HAP  H  HCH2  0   0.207  26.8955  -15.5995   5.3650
 T5B  HAS  H  HCH2  0   0.207  25.4435  -14.7242   2.8275
 T5B  HAR  H  HCH2  0   0.224  26.9505  -15.6152   2.8962
 T5B  HAT  H  HCH2  0   0.205  28.0851  -13.7035   3.9738
 T5B  HAU  H  HCH2  0   0.234  27.3579  -13.2168   2.4557
 T5B  HAA  H  HCR6  0   0.277  29.7264  -11.0136   3.5064
 T5B  HAE  H  HCR6  0   0.274  25.7385  -10.3589   2.1353
 T5B  HCG  H  HCH3  0   0.260  24.6914   -9.3522  -1.1473
 T5B  HBY  H  HCH3  0   0.230  24.7286  -10.6452   0.0649
 T5B  HCF  H  HCH3  0   0.230  24.7973   -8.9430   0.5732
 T5B  HCE  H  HCH3  0   0.234  29.6676   -8.1697  -2.0409
 T5B  HBW  H  HCH3  0   0.223  28.4382   -7.7102  -0.8504
 T5B  HCD  H  HCH3  0   0.228  30.1313   -7.8989  -0.3523
 T5B  HBP  H  HCH2  0   0.235  31.4822   -9.7245   3.0640
 T5B  HCB  H  HCH2  0   0.239  31.9032  -11.3664   2.5926
 T5B  HBQ  H  HCH1  0   0.228  33.8014   -9.8192   2.6009
 T5B  HBT  H  HOH1  0   0.459  33.9943  -11.5357   1.1708
 T5B  HBR  H  HCH1  0   0.222  32.5237   -8.4972   0.1684
 T5B  HBU  H  HOH1  0   0.450  34.8668   -8.8636   0.2475
 T5B  HBS  H  HCH2  0   0.233  33.1461   -7.3841   2.9471
 T5B  HCC  H  HCH2  0   0.246  32.9342   -6.3986   1.4889
 T5B  HBD  H  HCR6  0   0.264  28.7712   -7.6078   2.2222
 T5B  HBH  H  HCR6  0   0.249  28.1444   -3.6737   3.8147
 T5B  HBG  H  HCR6  0   0.258  30.5884   -3.3259   3.8454
 T5B  HBF  H  HCR6  0   0.279  32.1194   -5.0686   3.0740

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
 T5B  CBW  OBV  single    1.421  0.020  1.421
 T5B  OBV  CAC  single    1.359  0.020  1.359
 T5B  OBX  CBY  single    1.413  0.020  1.413
 T5B  OBX  CAD  single    1.345  0.020  1.345
 T5B  CAC  CAD  aromatic  1.400  0.020  1.400
 T5B  CAC  CAB  single    1.396  0.020  1.396
 T5B  CBB  CBC  single    1.505  0.020  1.505
 T5B  CBB  CAZ  single    1.529  0.020  1.529
 T5B  CAD  CAE  aromatic  1.392  0.020  1.392
 T5B  OBU  CBR  single    1.409  0.020  1.409
 T5B  CCC  OCB  single    1.412  0.020  1.412
 T5B  CBM  CBC  aromatic  1.400  0.020  1.400
 T5B  CBM  CBL  aromatic  1.384  0.020  1.384
 T5B  OBT  CBQ  single    1.414  0.020  1.414
 T5B  CBC  CBI  aromatic  1.381  0.020  1.381
 T5B  CBR  CBS  single    1.523  0.020  1.523
 T5B  CBR  CBQ  single    1.533  0.020  1.533
 T5B  OBO  CAB  single    1.343  0.020  1.343
 T5B  OBO  CBP  single    1.414  0.020  1.414
 T5B  CBL  OCB  single    1.347  0.020  1.347
 T5B  CBL  CBK  aromatic  1.412  0.020  1.412
 T5B  CAZ  CAY  single    1.521  0.020  1.521
 T5B  CAB  CAA  aromatic  1.395  0.020  1.395
 T5B  CBI  CBJ  aromatic  1.396  0.020  1.396
 T5B  CBS  OBN  single    1.410  0.020  1.410
 T5B  OBN  CBE  single    1.346  0.020  1.346
 T5B  CAE  CAF  single    1.391  0.020  1.391
 T5B  CBQ  CBP  single    1.517  0.020  1.517
 T5B  CBK  CBJ  aromatic  1.383  0.020  1.383
 T5B  CBK  OBZ  single    1.348  0.020  1.348
 T5B  OBZ  CCA  single    1.411  0.020  1.411
 T5B  CBE  CBD  aromatic  1.393  0.020  1.393
 T5B  CBE  CBF  single    1.393  0.020  1.393
 T5B  CBD  CBA  aromatic  1.387  0.020  1.387
 T5B  CBA  CAY  single    1.508  0.020  1.508
 T5B  CBA  CBH  single    1.392  0.020  1.392
 T5B  CBF  CBG  aromatic  1.390  0.020  1.390
 T5B  CAA  CAF  aromatic  1.387  0.020  1.387
 T5B  CAY  OAW  single    1.443  0.020  1.443
 T5B  CAF  CAG  single    1.515  0.020  1.515
 T5B  CBG  CBH  aromatic  1.386  0.020  1.386
 T5B  CAO  CAP  single    1.525  0.020  1.525
 T5B  CAO  CAN  single    1.523  0.020  1.523
 T5B  CAP  CAH  single    1.530  0.020  1.530
 T5B  OAW  C    single    1.324  0.020  1.324
 T5B  CAH  CAG  single    1.538  0.020  1.538
 T5B  CAH  CAL  single    1.531  0.020  1.531
 T5B  CAG  CAI  single    1.529  0.020  1.529
 T5B  OAJ  CAI  double    1.224  0.020  1.224
 T5B  CAN  CAM  single    1.524  0.020  1.524
 T5B  CAI  N    single    1.356  0.020  1.356
 T5B  C    O    double    1.204  0.020  1.204
 T5B  C    CA   single    1.526  0.020  1.526
 T5B  CAM  CAL  single    1.525  0.020  1.525
 T5B  N    CAU  single    1.456  0.020  1.456
 T5B  N    CA   single    1.452  0.020  1.452
 T5B  CAU  CAT  single    1.521  0.020  1.521
 T5B  CA   CB   single    1.527  0.020  1.527
 T5B  CAT  CAS  single    1.522  0.020  1.522
 T5B  CB   CAS  single    1.523  0.020  1.523
 T5B  CCC  HCL  single    0.970  0.020  1.090
 T5B  CCC  HCM  single    0.970  0.020  1.090
 T5B  CCC  HCK  single    0.970  0.020  1.090
 T5B  CBM  HBM  single    0.930  0.020  1.080
 T5B  CCA  HCH  single    0.970  0.020  1.090
 T5B  CCA  HCI  single    0.970  0.020  1.090
 T5B  CCA  HCJ  single    0.970  0.020  1.090
 T5B  CBJ  HBJ  single    0.930  0.020  1.080
 T5B  CBI  HBI  single    0.930  0.020  1.080
 T5B  CBB  HBB  single    0.970  0.020  1.090
 T5B  CBB  HCA  single    0.970  0.020  1.090
 T5B  CAZ  HAZ  single    0.970  0.020  1.090
 T5B  CAZ  HB9  single    0.970  0.020  1.090
 T5B  CAY  HAY  single    0.970  0.020  1.090
 T5B  CA   HA   single    0.970  0.020  1.090
 T5B  CB   HB2  single    0.970  0.020  1.090
 T5B  CB   HB1  single    0.970  0.020  1.090
 T5B  CAS  HB4  single    0.970  0.020  1.090
 T5B  CAS  HB3  single    0.970  0.020  1.090
 T5B  CAT  HB6  single    0.970  0.020  1.090
 T5B  CAT  HB5  single    0.970  0.020  1.090
 T5B  CAU  HB8  single    0.970  0.020  1.090
 T5B  CAU  HB7  single    0.970  0.020  1.090
 T5B  CAG  HAG  single    0.970  0.020  1.090
 T5B  CAH  HAH  single    0.970  0.020  1.090
 T5B  CAL  HAM  single    0.970  0.020  1.090
 T5B  CAL  HAL  single    0.970  0.020  1.090
 T5B  CAM  HAO  single    0.970  0.020  1.090
 T5B  CAM  HAN  single    0.970  0.020  1.090
 T5B  CAN  HAQ  single    0.970  0.020  1.090
 T5B  CAN  HAP  single    0.970  0.020  1.090
 T5B  CAO  HAS  single    0.970  0.020  1.090
 T5B  CAO  HAR  single    0.970  0.020  1.090
 T5B  CAP  HAT  single    0.970  0.020  1.090
 T5B  CAP  HAU  single    0.970  0.020  1.090
 T5B  CAA  HAA  single    0.930  0.020  1.080
 T5B  CAE  HAE  single    0.930  0.020  1.080
 T5B  CBY  HCG  single    0.970  0.020  1.090
 T5B  CBY  HBY  single    0.970  0.020  1.090
 T5B  CBY  HCF  single    0.970  0.020  1.090
 T5B  CBW  HCE  single    0.970  0.020  1.090
 T5B  CBW  HBW  single    0.970  0.020  1.090
 T5B  CBW  HCD  single    0.970  0.020  1.090
 T5B  CBP  HBP  single    0.970  0.020  1.090
 T5B  CBP  HCB  single    0.970  0.020  1.090
 T5B  CBQ  HBQ  single    0.970  0.020  1.090
 T5B  OBT  HBT  single    0.850  0.020  0.980
 T5B  CBR  HBR  single    0.970  0.020  1.090
 T5B  OBU  HBU  single    0.850  0.020  0.980
 T5B  CBS  HBS  single    0.970  0.020  1.090
 T5B  CBS  HCC  single    0.970  0.020  1.090
 T5B  CBD  HBD  single    0.930  0.020  1.080
 T5B  CBH  HBH  single    0.930  0.020  1.080
 T5B  CBG  HBG  single    0.930  0.020  1.080
 T5B  CBF  HBF  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
 T5B  HCK  CCC  HCM  108.69  3.000
 T5B  HCK  CCC  HCL  108.75  3.000
 T5B  HCM  CCC  HCL  108.71  3.000
 T5B  HCK  CCC  OCB  112.01  3.000
 T5B  HCM  CCC  OCB  112.06  3.000
 T5B  HCL  CCC  OCB  106.51  3.000
 T5B  CBL  OCB  CCC  118.14  3.000
 T5B  CBK  CBL  CBM  119.59  3.000
 T5B  CBK  CBL  OCB  115.59  3.000
 T5B  CBM  CBL  OCB  124.82  3.000
 T5B  HBM  CBM  CBC  118.58  3.000
 T5B  HBM  CBM  CBL  120.03  3.000
 T5B  CBC  CBM  CBL  121.39  3.000
 T5B  CBJ  CBK  OBZ  125.20  3.000
 T5B  OBZ  CBK  CBL  115.78  3.000
 T5B  CBJ  CBK  CBL  119.02  3.000
 T5B  CCA  OBZ  CBK  117.96  3.000
 T5B  HCJ  CCA  HCI  108.66  3.000
 T5B  HCJ  CCA  HCH  108.70  3.000
 T5B  HCI  CCA  HCH  108.67  3.000
 T5B  HCJ  CCA  OBZ  112.06  3.000
 T5B  HCI  CCA  OBZ  112.09  3.000
 T5B  HCH  CCA  OBZ  106.54  3.000
 T5B  HBJ  CBJ  CBI  118.73  3.000
 T5B  HBJ  CBJ  CBK  120.65  3.000
 T5B  CBI  CBJ  CBK  120.62  3.000
 T5B  HBI  CBI  CBC  120.06  3.000
 T5B  HBI  CBI  CBJ  119.03  3.000
 T5B  CBC  CBI  CBJ  120.91  3.000
 T5B  CBB  CBC  CBI  121.71  3.000
 T5B  CBI  CBC  CBM  118.47  3.000
 T5B  CBB  CBC  CBM  119.81  3.000
 T5B  HCA  CBB  HBB  106.17  3.000
 T5B  HCA  CBB  CAZ  109.69  3.000
 T5B  HBB  CBB  CAZ  107.67  3.000
 T5B  HCA  CBB  CBC  109.60  3.000
 T5B  HBB  CBB  CBC  110.00  3.000
 T5B  CAZ  CBB  CBC  113.45  3.000
 T5B  HB9  CAZ  HAZ  106.63  3.000
 T5B  HB9  CAZ  CAY  110.03  3.000
 T5B  HAZ  CAZ  CAY  108.55  3.000
 T5B  HB9  CAZ  CBB  108.94  3.000
 T5B  HAZ  CAZ  CBB  109.70  3.000
 T5B  CAY  CAZ  CBB  112.80  3.000
 T5B  HAY  CAY  CBA  109.59  3.000
 T5B  HAY  CAY  OAW  109.42  3.000
 T5B  CBA  CAY  OAW  108.42  3.000
 T5B  HAY  CAY  CAZ  109.31  3.000
 T5B  OAW  CAY  CAZ  106.13  3.000
 T5B  CBA  CAY  CAZ  113.85  3.000
 T5B  C    OAW  CAY  118.77  3.000
 T5B  CA   C    O    124.05  3.000
 T5B  CA   C    OAW  111.53  3.000
 T5B  O    C    OAW  124.37  3.000
 T5B  HA   CA   N    107.82  3.000
 T5B  HA   CA   CB   108.51  3.000
 T5B  N    CA   CB   110.99  3.000
 T5B  HA   CA   C    105.55  3.000
 T5B  CB   CA   C    112.41  3.000
 T5B  N    CA   C    111.27  3.000
 T5B  HB1  CB   HB2  106.57  3.000
 T5B  HB1  CB   CAS  109.39  3.000
 T5B  HB2  CB   CAS  111.43  3.000
 T5B  HB1  CB   CA   107.28  3.000
 T5B  HB2  CB   CA   109.62  3.000
 T5B  CAS  CB   CA   112.31  3.000
 T5B  HB3  CAS  HB4  106.59  3.000
 T5B  HB3  CAS  CAT  109.51  3.000
 T5B  HB4  CAS  CAT  110.61  3.000
 T5B  HB3  CAS  CB   110.19  3.000
 T5B  HB4  CAS  CB   109.91  3.000
 T5B  CAT  CAS  CB   109.97  3.000
 T5B  HB5  CAT  HB6  107.20  3.000
 T5B  HB5  CAT  CAU  108.70  3.000
 T5B  HB6  CAT  CAU  108.98  3.000
 T5B  HB5  CAT  CAS  110.92  3.000
 T5B  HB6  CAT  CAS  110.11  3.000
 T5B  CAU  CAT  CAS  110.82  3.000
 T5B  HB7  CAU  HB8  106.07  3.000
 T5B  HB7  CAU  N    109.33  3.000
 T5B  HB8  CAU  N    110.53  3.000
 T5B  HB7  CAU  CAT  109.81  3.000
 T5B  HB8  CAU  CAT  109.84  3.000
 T5B  N    CAU  CAT  111.13  3.000
 T5B  CAI  N    CAU  126.44  3.000
 T5B  CAU  N    CA   114.12  3.000
 T5B  CAI  N    CA   119.15  3.000
 T5B  CAG  CAI  OAJ  120.17  3.000
 T5B  OAJ  CAI  N    121.35  3.000
 T5B  CAG  CAI  N    118.46  3.000
 T5B  HAG  CAG  CAF  108.12  3.000
 T5B  HAG  CAG  CAH  105.75  3.000
 T5B  CAF  CAG  CAH  112.65  3.000
 T5B  HAG  CAG  CAI  110.49  3.000
 T5B  CAH  CAG  CAI  111.67  3.000
 T5B  CAF  CAG  CAI  108.10  3.000
 T5B  HAH  CAH  CAP  108.16  3.000
 T5B  HAH  CAH  CAL  108.65  3.000
 T5B  CAP  CAH  CAL  109.49  3.000
 T5B  HAH  CAH  CAG  108.87  3.000
 T5B  CAL  CAH  CAG  110.66  3.000
 T5B  CAP  CAH  CAG  110.93  3.000
 T5B  HAL  CAL  HAM  106.55  3.000
 T5B  HAL  CAL  CAM  109.44  3.000
 T5B  HAM  CAL  CAM  109.20  3.000
 T5B  HAL  CAL  CAH  110.81  3.000
 T5B  HAM  CAL  CAH  108.57  3.000
 T5B  CAM  CAL  CAH  112.10  3.000
 T5B  HAN  CAM  HAO  106.42  3.000
 T5B  HAN  CAM  CAN  110.46  3.000
 T5B  HAO  CAM  CAN  109.26  3.000
 T5B  HAN  CAM  CAL  109.84  3.000
 T5B  HAO  CAM  CAL  109.21  3.000
 T5B  CAN  CAM  CAL  111.51  3.000
 T5B  HAP  CAN  HAQ  106.47  3.000
 T5B  HAP  CAN  CAO  109.33  3.000
 T5B  HAQ  CAN  CAO  110.42  3.000
 T5B  HAP  CAN  CAM  109.41  3.000
 T5B  HAQ  CAN  CAM  110.41  3.000
 T5B  CAO  CAN  CAM  110.71  3.000
 T5B  HAR  CAO  HAS  106.37  3.000
 T5B  HAR  CAO  CAP  109.81  3.000
 T5B  HAS  CAO  CAP  109.23  3.000
 T5B  HAR  CAO  CAN  110.42  3.000
 T5B  HAS  CAO  CAN  109.24  3.000
 T5B  CAP  CAO  CAN  111.64  3.000
 T5B  HAU  CAP  HAT  106.33  3.000
 T5B  HAU  CAP  CAO  109.59  3.000
 T5B  HAT  CAP  CAO  109.34  3.000
 T5B  HAU  CAP  CAH  110.42  3.000
 T5B  HAT  CAP  CAH  109.14  3.000
 T5B  CAO  CAP  CAH  111.86  3.000
 T5B  CAE  CAF  CAA  120.17  3.000
 T5B  CAA  CAF  CAG  119.80  3.000
 T5B  CAE  CAF  CAG  120.00  3.000
 T5B  HAA  CAA  CAB  120.50  3.000
 T5B  HAA  CAA  CAF  119.22  3.000
 T5B  CAB  CAA  CAF  120.27  3.000
 T5B  HAE  CAE  CAD  120.68  3.000
 T5B  HAE  CAE  CAF  119.47  3.000
 T5B  CAD  CAE  CAF  119.84  3.000
 T5B  CAC  CAD  OBX  115.41  3.000
 T5B  CAC  CAD  CAE  120.28  3.000
 T5B  OBX  CAD  CAE  124.31  3.000
 T5B  CBY  OBX  CAD  118.59  3.000
 T5B  HCF  CBY  HBY  108.81  3.000
 T5B  HCF  CBY  HCG  108.70  3.000
 T5B  HBY  CBY  HCG  108.78  3.000
 T5B  HCF  CBY  OBX  112.03  3.000
 T5B  HBY  CBY  OBX  112.00  3.000
 T5B  HCG  CBY  OBX  106.41  3.000
 T5B  CAB  CAC  OBV  120.45  3.000
 T5B  CAB  CAC  CAD  119.54  3.000
 T5B  OBV  CAC  CAD  120.01  3.000
 T5B  CBW  OBV  CAC  114.46  3.000
 T5B  HCD  CBW  HBW  108.61  3.000
 T5B  HCD  CBW  HCE  108.69  3.000
 T5B  HBW  CBW  HCE  108.56  3.000
 T5B  HCD  CBW  OBV  111.74  3.000
 T5B  HBW  CBW  OBV  112.03  3.000
 T5B  HCE  CBW  OBV  107.12  3.000
 T5B  OBO  CAB  CAC  116.18  3.000
 T5B  OBO  CAB  CAA  123.93  3.000
 T5B  CAC  CAB  CAA  119.88  3.000
 T5B  CBP  OBO  CAB  118.56  3.000
 T5B  HCB  CBP  HBP  106.86  3.000
 T5B  HCB  CBP  CBQ  108.86  3.000
 T5B  HBP  CBP  CBQ  109.74  3.000
 T5B  HCB  CBP  OBO  110.40  3.000
 T5B  HBP  CBP  OBO  111.39  3.000
 T5B  CBQ  CBP  OBO  109.52  3.000
 T5B  HBQ  CBQ  CBR  107.54  3.000
 T5B  HBQ  CBQ  OBT  110.94  3.000
 T5B  CBR  CBQ  OBT  105.23  3.000
 T5B  HBQ  CBQ  CBP  105.86  3.000
 T5B  CBR  CBQ  CBP  115.58  3.000
 T5B  OBT  CBQ  CBP  111.68  3.000
 T5B  HBT  OBT  CBQ  108.99  3.000
 T5B  HBR  CBR  CBS  107.88  3.000
 T5B  HBR  CBR  OBU  110.60  3.000
 T5B  CBS  CBR  OBU  105.18  3.000
 T5B  HBR  CBR  CBQ  108.87  3.000
 T5B  CBS  CBR  CBQ  114.64  3.000
 T5B  OBU  CBR  CBQ  109.62  3.000
 T5B  HBU  OBU  CBR  107.55  3.000
 T5B  HCC  CBS  HBS  107.89  3.000
 T5B  HCC  CBS  OBN  110.84  3.000
 T5B  HBS  CBS  OBN  110.90  3.000
 T5B  HCC  CBS  CBR  107.83  3.000
 T5B  HBS  CBS  CBR  111.21  3.000
 T5B  OBN  CBS  CBR  108.13  3.000
 T5B  CBE  OBN  CBS  120.52  3.000
 T5B  CBF  CBE  CBD  119.84  3.000
 T5B  CBF  CBE  OBN  124.77  3.000
 T5B  CBD  CBE  OBN  115.39  3.000
 T5B  HBD  CBD  CBA  120.83  3.000
 T5B  HBD  CBD  CBE  118.41  3.000
 T5B  CBA  CBD  CBE  120.76  3.000
 T5B  CBH  CBA  CBD  119.49  3.000
 T5B  CBH  CBA  CAY  120.95  3.000
 T5B  CBD  CBA  CAY  119.56  3.000
 T5B  HBH  CBH  CBG  120.24  3.000
 T5B  HBH  CBH  CBA  120.12  3.000
 T5B  CBG  CBH  CBA  119.64  3.000
 T5B  HBG  CBG  CBF  118.97  3.000
 T5B  HBG  CBG  CBH  119.79  3.000
 T5B  CBF  CBG  CBH  121.24  3.000
 T5B  HBF  CBF  CBG  119.36  3.000
 T5B  HBF  CBF  CBE  121.61  3.000
 T5B  CBG  CBF  CBE  119.02  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
 T5B  CONST_01  CBI  CBC  CBM  CBL     0.00   0.0  0
 T5B  CONST_02  CBI  CBJ  CBK  CBL     0.00   0.0  0
 T5B  CONST_03  CBJ  CBI  CBC  CBM     0.00   0.0  0
 T5B  CONST_04  CBJ  CBK  CBL  CBM     0.00   0.0  0
 T5B  CONST_05  CBC  CBM  CBL  CBK     0.00   0.0  0
 T5B  CONST_06  CBC  CBI  CBJ  CBK     0.00   0.0  0
 T5B  CONST_07  CAC  CAD  CAE  CAF     0.00   0.0  0
 T5B  CONST_08  CAC  CAB  CAA  CAF     0.00   0.0  0
 T5B  CONST_09  CAD  CAC  CAB  CAA     0.00   0.0  0
 T5B  CONST_10  CAD  CAE  CAF  CAA     0.00   0.0  0
 T5B  CONST_11  CAB  CAC  CAD  CAE     0.00   0.0  0
 T5B  CONST_12  CAB  CAA  CAF  CAE     0.00   0.0  0
 T5B  CONST_13  CBH  CBA  CBD  CBE     0.00   0.0  0
 T5B  CONST_14  CBH  CBG  CBF  CBE     0.00   0.0  0
 T5B  CONST_15  CBG  CBF  CBE  CBD     0.00   0.0  0
 T5B  CONST_16  CBG  CBH  CBA  CBD     0.00   0.0  0
 T5B  CONST_17  CBF  CBE  CBD  CBA     0.00   0.0  0
 T5B  CONST_18  CBF  CBG  CBH  CBA     0.00   0.0  0
 T5B  CONST_19  CAG  CAI  N    CA    180.00   0.0  0
 T5B  CONST_20  CAG  CAI  N    CAU     0.00   0.0  0
 T5B  CONST_21  CBC  CBM  CBL  OCB   180.00   0.0  0
 T5B  CONST_22  CBJ  CBK  CBL  OCB   180.00   0.0  0
 T5B  CONST_23  CBB  CBC  CBM  CBL   180.00   0.0  0
 T5B  CONST_24  OBZ  CBK  CBL  CBM   180.00   0.0  0
 T5B  CONST_25  CBI  CBJ  CBK  OBZ   180.00   0.0  0
 T5B  CONST_26  CBB  CBC  CBI  CBJ   180.00   0.0  0
 T5B  CONST_27  OBX  CAD  CAE  CAF   180.00   0.0  0
 T5B  CONST_28  OBV  CAC  CAB  CAA   180.00   0.0  0
 T5B  CONST_29  OBV  CAC  CAD  CAE   180.00   0.0  0
 T5B  CONST_30  CAB  CAC  CAD  OBX   180.00   0.0  0
 T5B  CONST_31  OBO  CAB  CAC  OBV     0.00   0.0  0
 T5B  CONST_32  OAJ  CAI  N    CA      0.00   0.0  0
 T5B  CONST_33  OAJ  CAI  N    CAU   180.00   0.0  0
 T5B  CONST_34  HBJ  CBJ  CBK  CBL   180.00   0.0  0
 T5B  CONST_35  HBI  CBI  CBC  CBM   180.00   0.0  0
 T5B  CONST_36  HBM  CBM  CBL  CBK   180.00   0.0  0
 T5B  CONST_37  HBD  CBD  CBA  CAY     0.00   0.0  0
 T5B  CONST_38  HBH  CBH  CBA  CAY     0.00   0.0  0
 T5B  CONST_39  HAE  CAE  CAF  CAG     0.00   0.0  0
 T5B  CONST_40  HAA  CAA  CAF  CAG     0.00   0.0  0
 T5B  CONST_41  HBF  CBF  CBE  OBN     0.00   0.0  0
 T5B  CONST_42  HBG  CBG  CBF  CBE   180.00   0.0  0
 T5B  Var_01    CA   C    OAW  CAY  -176.25  30.0  1
 T5B  Var_02    CAT  CAU  N    CA     56.97  30.0  3
 T5B  Var_03    CAT  CAS  CB   CA    -52.75  30.0  1
 T5B  Var_04    CAU  CAT  CAS  CB     53.96  30.0  1
 T5B  Var_05    N    CAU  CAT  CAS   -55.80  30.0  1
 T5B  Var_06    CAN  CAO  CAP  CAH   -56.23  30.0  1
 T5B  Var_07    CAN  CAM  CAL  CAH    55.91  30.0  1
 T5B  Var_08    CAO  CAN  CAM  CAL   -54.68  30.0  1
 T5B  Var_09    CAP  CAO  CAN  CAM    54.93  30.0  1
 T5B  Var_10    CBQ  CBP  OBO  CAB  -162.91  30.0  1
 T5B  Var_11    CBD  CBE  OBN  CBS   176.70  30.0  1
 T5B  Var_12    HBS  CBS  OBN  CBE    72.29  30.0  1
 T5B  Var_13    CBM  CBL  OCB  CCC    -0.03  30.0  2
 T5B  Var_14    CAZ  CBB  CBC  CBM   -65.64  30.0  1
 T5B  Var_15    CBJ  CBK  OBZ  CCA     0.08  30.0  3
 T5B  Var_16    CAY  CAZ  CBB  CBC   -60.57  30.0  3
 T5B  Var_17    CAC  CAD  OBX  CBY   179.64  30.0  2
 T5B  Var_18    CAB  CAC  OBV  CBW   -92.98  30.0  2
 T5B  Var_19    HCL  CCC  OCB  CBL  -179.68  30.0  3
 T5B  Var_20    HCH  CCA  OBZ  CBK   179.80  30.0  3
 T5B  Var_21    HCG  CBY  OBX  CAD  -179.97  30.0  3
 T5B  Var_22    HCE  CBW  OBV  CAC  -176.76  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
 T5B  chir_01  CAY  CAZ  CBA  OAW  positiv
 T5B  chir_02  CA   N    CB   C    negativ
 T5B  chir_03  CAG  CAI  CAH  CAF  negativ
 T5B  chir_04  CAH  CAP  CAG  CAL  positiv
 T5B  chir_05  CBQ  OBT  CBR  CBP  negativ
 T5B  chir_06  CBR  OBU  CBQ  CBS  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
 T5B  plan-1  CAG  0.020
 T5B  plan-1  CAF  0.020
 T5B  plan-1  CAA  0.020
 T5B  plan-1  CAE  0.020
 T5B  plan-1  CAD  0.020
 T5B  plan-1  OBX  0.020
 T5B  plan-1  CAC  0.020
 T5B  plan-1  OBV  0.020
 T5B  plan-1  CAB  0.020
 T5B  plan-1  OBO  0.020
 T5B  plan-1  HAA  0.020
 T5B  plan-1  HAE  0.020
 T5B  plan-2  CAY  0.020
 T5B  plan-2  OBN  0.020
 T5B  plan-2  CBE  0.020
 T5B  plan-2  CBD  0.020
 T5B  plan-2  CBA  0.020
 T5B  plan-2  CBH  0.020
 T5B  plan-2  CBG  0.020
 T5B  plan-2  CBF  0.020
 T5B  plan-2  HBD  0.020
 T5B  plan-2  HBH  0.020
 T5B  plan-2  HBG  0.020
 T5B  plan-2  HBF  0.020
 T5B  plan-3  OCB  0.020
 T5B  plan-3  CBL  0.020
 T5B  plan-3  CBM  0.020
 T5B  plan-3  CBK  0.020
 T5B  plan-3  OBZ  0.020
 T5B  plan-3  CBJ  0.020
 T5B  plan-3  CBI  0.020
 T5B  plan-3  CBC  0.020
 T5B  plan-3  CBB  0.020
 T5B  plan-3  HBM  0.020
 T5B  plan-3  HBJ  0.020
 T5B  plan-3  HBI  0.020
 T5B  plan-4  CA   0.020
 T5B  plan-4  CAU  0.020
 T5B  plan-4  N    0.020
 T5B  plan-4  CAI  0.020
 T5B  plan-4  OAJ  0.020
 T5B  plan-4  CAG  0.020
 T5B  plan-5  OAW  0.020
 T5B  plan-5  C    0.020
 T5B  plan-5  O    0.020
 T5B  plan-5  CA   0.020

