# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 07:57:36 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@H](O)[C@H](O)COc6cccc2c6)c(OC)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
 T5H  T5H  '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_T5H
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
 T5H  CAM  C  CH2   0  -0.423  -17.6811  -2.6770  -1.7907
 T5H  CAN  C  CH2   0  -0.430  -16.5806  -3.4482  -1.0682
 T5H  CAO  C  CH2   0  -0.427  -17.0692  -4.8166  -0.6112
 T5H  CAP  C  CH2   0  -0.429  -18.3220  -4.6812   0.2450
 T5H  CAQ  C  CH2   0  -0.415  -19.4173  -3.9067  -0.4809
 T5H  CAI  C  CH1   0  -0.198  -18.9350  -2.5239  -0.9250
 T5H  CAH  C  CH1   0  -0.491  -20.0432  -1.7799  -1.6898
 T5H  CAJ  C  C     0   0.612  -19.6228  -0.3538  -2.0441
 T5H  OAK  O  O     0  -0.486  -18.9046   0.2816  -1.2859
 T5H  N    N  NT    0  -0.462  -20.0687   0.1790  -3.2122
 T5H  CAV  C  CH2   0  -0.317  -21.1126  -0.3843  -4.0595
 T5H  CAU  C  CH2   0  -0.427  -20.7547  -0.2822  -5.5335
 T5H  CAT  C  CH2   0  -0.454  -20.4366   1.1523  -5.9240
 T5H  CB   C  CH2   0  -0.426  -19.3574   1.7058  -5.0062
 T5H  CA   C  CH1   0  -0.264  -19.7155   1.5512  -3.5319
 T5H  C    C  C     0   0.606  -20.7974   2.5314  -3.0868
 T5H  O    O  O     0  -0.431  -21.0383   3.5714  -3.6436
 T5H  OAX  O  O2    0  -0.456  -21.3786   2.1229  -1.9714
 T5H  CAZ  C  CH1   0  -0.029  -22.2976   2.9938  -1.2855
 T5H  CBA  C  CH2   0  -0.479  -22.0488   2.7552   0.1981
 T5H  CBC  C  CH2   0  -0.508  -22.9652   3.5641   1.1133
 T5H  CBD  C  CR6   0   0.116  -22.9042   5.0511   0.8880
 T5H  CBN  C  CR16  0  -0.433  -21.6865   5.7324   1.0086
 T5H  CBJ  C  CR16  0  -0.326  -24.0331   5.7748   0.5574
 T5H  CBK  C  CR16  0  -0.369  -23.9684   7.1544   0.3561
 T5H  CBL  C  CR6   0   0.292  -22.7664   7.8276   0.4772
 T5H  OBV  O  O2    0  -0.462  -22.5986   9.1541   0.3076
 T5H  CBW  C  CH3   0  -0.434  -23.7373   9.9314   0.0058
 T5H  CBM  C  CR6   0   0.326  -21.6024   7.0981   0.8036
 T5H  OBX  O  O2    0  -0.463  -20.4696   7.8219   0.8961
 T5H  CBY  C  CH3   0  -0.436  -19.2669   7.1423   1.1867
 T5H  CBB  C  CR6   0   0.129  -23.7101   2.6966  -1.7148
 T5H  CBE  C  CR16  0  -0.389  -24.2917   1.4743  -1.4015
 T5H  CBI  C  CR16  0  -0.321  -24.4653   3.6719  -2.3565
 T5H  CBH  C  CR16  0  -0.230  -25.7956   3.4237  -2.6620
 T5H  CBG  C  CR16  0  -0.363  -26.3915   2.2180  -2.3218
 T5H  CBF  C  CR6   0   0.390  -25.6352   1.2399  -1.6775
 T5H  OBP  O  O2    0  -0.487  -26.1441   0.0540  -1.2752
 T5H  CBQ  C  CH2   0  -0.216  -27.5038   0.0192  -0.8660
 T5H  CBS  C  CH1   0  -0.026  -27.7288  -1.0846   0.1575
 T5H  OBU  O  OH1   0  -0.684  -27.4765  -2.3640  -0.3537
 T5H  CBR  C  CH1   0   0.011  -27.0834  -0.8014   1.5251
 T5H  OBT  O  OH1   0  -0.665  -27.5538  -1.8043   2.3985
 T5H  CBO  C  CH2   0  -0.204  -25.5690  -0.6651   1.6012
 T5H  OAG  O  O2    0  -0.489  -24.9239  -1.8708   1.1941
 T5H  CAC  C  CR6   0   0.182  -23.7528  -1.7774   0.5164
 T5H  CAB  C  CR6   0   0.368  -23.6718  -2.3638  -0.7482
 T5H  OBZ  O  O2    0  -0.498  -24.7982  -2.9518  -1.1983
 T5H  CCA  C  CH3   0  -0.436  -24.8186  -3.4784  -2.5126
 T5H  CAA  C  CR16  0  -0.499  -22.4753  -2.3518  -1.4578
 T5H  CAF  C  CR6   0   0.208  -21.3527  -1.7328  -0.9272
 T5H  CAE  C  CR16  0  -0.464  -21.4238  -1.1313   0.3246
 T5H  CAD  C  CR6   0   0.346  -22.6079  -1.1784   1.0576
 T5H  OCB  O  O2    0  -0.465  -22.7452  -0.6786   2.2991
 T5H  CCC  C  CH3   0  -0.443  -21.6243  -0.0885   2.9261
 T5H  HAN  H  HCH2  0   0.234  -17.2995  -1.7014  -2.0982
 T5H  HAM  H  HCH2  0   0.207  -17.9522  -3.2110  -2.7094
 T5H  HAP  H  HCH2  0   0.225  -15.7102  -3.5507  -1.7206
 T5H  HAO  H  HCH2  0   0.209  -16.2501  -2.8719  -0.1970
 T5H  HAQ  H  HCH2  0   0.207  -17.2967  -5.4317  -1.4888
 T5H  HAR  H  HCH2  0   0.224  -16.2837  -5.3385  -0.0591
 T5H  HAS  H  HCH2  0   0.225  -18.6952  -5.6669   0.5336
 T5H  HAT  H  HCH2  0   0.208  -18.0702  -4.1600   1.1751
 T5H  HAV  H  HCH2  0   0.235  -20.2914  -3.8171   0.1674
 T5H  HAU  H  HCH2  0   0.205  -19.7406  -4.4749  -1.3622
 T5H  HAI  H  HCH1  0   0.220  -18.6672  -1.9542  -0.0283
 T5H  HAH  H  HCH1  0   0.270  -20.2093  -2.3580  -2.6017
 T5H  HB7  H  HCH2  0   0.239  -22.0592   0.1347  -3.8639
 T5H  HB8  H  HCH2  0   0.270  -21.2816  -1.4239  -3.8067
 T5H  HB6  H  HCH2  0   0.243  -21.5899  -0.6705  -6.1195
 T5H  HB5  H  HCH2  0   0.227  -19.8932  -0.9247  -5.7371
 T5H  HB3  H  HCH2  0   0.243  -20.1044   1.2019  -6.9623
 T5H  HB4  H  HCH2  0   0.225  -21.3422   1.7630  -5.8575
 T5H  HB1  H  HCH2  0   0.244  -18.4223   1.1662  -5.1771
 T5H  HB2  H  HCH2  0   0.251  -19.1526   2.7547  -5.2194
 T5H  HA   H  HCH1  0   0.316  -18.8358   1.8159  -2.9387
 T5H  HAZ  H  HCH1  0   0.263  -22.0618   4.0313  -1.5313
 T5H  HBA  H  HCH2  0   0.254  -22.1751   1.6940   0.4241
 T5H  HB9  H  HCH2  0   0.250  -21.0032   2.9919   0.4112
 T5H  HBC  H  HCH2  0   0.247  -23.9966   3.2235   0.9977
 T5H  HCA  H  HCH2  0   0.256  -22.6849   3.3350   2.1454
 T5H  HBN  H  HCR6  0   0.275  -20.7990   5.1703   1.2713
 T5H  HBJ  H  HCR6  0   0.242  -24.9864   5.2727   0.4490
 T5H  HBK  H  HCR6  0   0.276  -24.8754   7.6861   0.1020
 T5H  HBW  H  HCH3  0   0.256  -23.3978  10.9615  -0.0727
 T5H  HCD  H  HCH3  0   0.225  -24.1943   9.6390  -0.9439
 T5H  HCE  H  HCH3  0   0.225  -24.4957   9.8694   0.7912
 T5H  HCG  H  HCH3  0   0.258  -18.4810   7.8938   1.1959
 T5H  HBY  H  HCH3  0   0.226  -19.2968   6.6539   2.1647
 T5H  HCF  H  HCH3  0   0.226  -19.0273   6.3918   0.4282
 T5H  HBE  H  HCR6  0   0.265  -23.7216   0.7026  -0.8962
 T5H  HBI  H  HCR6  0   0.251  -24.0204   4.6280  -2.6014
 T5H  HBH  H  HCR6  0   0.258  -26.3840   4.1811  -3.1635
 T5H  HBG  H  HCR6  0   0.278  -27.4346   2.0516  -2.5579
 T5H  HBQ  H  HCH2  0   0.228  -27.8004   0.9784  -0.4273
 T5H  HCC  H  HCH2  0   0.240  -28.1517  -0.1623  -1.7297
 T5H  HBS  H  HCH1  0   0.242  -28.8088  -1.0494   0.3467
 T5H  HBU  H  HOH1  0   0.463  -26.5270  -2.4760  -0.4972
 T5H  HBR  H  HCH1  0   0.212  -27.4617   0.1883   1.8284
 T5H  HBT  H  HOH1  0   0.450  -27.2818  -1.5801   3.2943
 T5H  HCB  H  HCH2  0   0.232  -25.3071  -0.4443   2.6413
 T5H  HBO  H  HCH2  0   0.234  -25.2359   0.1863   1.0058
 T5H  HCJ  H  HCH3  0   0.263  -25.8267  -3.8501  -2.6766
 T5H  HCH  H  HCH3  0   0.233  -24.5967  -2.7122  -3.2594
 T5H  HCI  H  HCH3  0   0.236  -24.1152  -4.3055  -2.6286
 T5H  HAA  H  HCR6  0   0.280  -22.4092  -2.8347  -2.4231
 T5H  HAE  H  HCR6  0   0.278  -20.5431  -0.6577   0.7366
 T5H  HCM  H  HCH3  0   0.262  -21.9530   0.2179   3.9160
 T5H  HCK  H  HCH3  0   0.232  -20.7976  -0.7955   3.0308
 T5H  HCL  H  HCH3  0   0.233  -21.2691   0.7927   2.3864

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
 T5H  CAT  CAU  single    1.520  0.020  1.520
 T5H  CAT  CB   single    1.521  0.020  1.521
 T5H  CAU  CAV  single    1.520  0.020  1.520
 T5H  CB   CA   single    1.525  0.020  1.525
 T5H  CAV  N    single    1.458  0.020  1.458
 T5H  CA   N    single    1.453  0.020  1.453
 T5H  CA   C    single    1.526  0.020  1.526
 T5H  N    CAJ  single    1.359  0.020  1.359
 T5H  CBH  CBG  aromatic  1.387  0.020  1.387
 T5H  CBH  CBI  aromatic  1.387  0.020  1.387
 T5H  O    C    double    1.204  0.020  1.204
 T5H  C    OAX  single    1.322  0.020  1.322
 T5H  CBG  CBF  single    1.394  0.020  1.394
 T5H  CBI  CBB  single    1.390  0.020  1.390
 T5H  CCA  OBZ  single    1.416  0.020  1.416
 T5H  CAJ  CAH  single    1.528  0.020  1.528
 T5H  CAJ  OAK  double    1.223  0.020  1.223
 T5H  OAX  CAZ  single    1.440  0.020  1.440
 T5H  CAM  CAN  single    1.526  0.020  1.526
 T5H  CAM  CAI  single    1.531  0.020  1.531
 T5H  CBF  CBE  aromatic  1.391  0.020  1.391
 T5H  CBF  OBP  single    1.352  0.020  1.352
 T5H  CBB  CBE  aromatic  1.389  0.020  1.389
 T5H  CBB  CAZ  single    1.506  0.020  1.506
 T5H  CAH  CAI  single    1.538  0.020  1.538
 T5H  CAH  CAF  single    1.516  0.020  1.516
 T5H  OBP  CBQ  single    1.420  0.020  1.420
 T5H  CAZ  CBA  single    1.523  0.020  1.523
 T5H  CAA  CAF  aromatic  1.387  0.020  1.387
 T5H  CAA  CAB  aromatic  1.391  0.020  1.391
 T5H  CAN  CAO  single    1.523  0.020  1.523
 T5H  CBQ  CBS  single    1.522  0.020  1.522
 T5H  OBZ  CAB  single    1.348  0.020  1.348
 T5H  CAI  CAQ  single    1.530  0.020  1.530
 T5H  CAF  CAE  aromatic  1.391  0.020  1.391
 T5H  CAO  CAP  single    1.523  0.020  1.523
 T5H  CBW  OBV  single    1.411  0.020  1.411
 T5H  CAB  CAC  aromatic  1.396  0.020  1.396
 T5H  CBK  CBJ  aromatic  1.396  0.020  1.396
 T5H  CBK  CBL  aromatic  1.383  0.020  1.383
 T5H  OBU  CBS  single    1.401  0.020  1.401
 T5H  CAQ  CAP  single    1.525  0.020  1.525
 T5H  CBJ  CBD  aromatic  1.381  0.020  1.381
 T5H  OBV  CBL  single    1.348  0.020  1.348
 T5H  CBS  CBR  single    1.539  0.020  1.539
 T5H  CBL  CBM  aromatic  1.412  0.020  1.412
 T5H  CBA  CBC  single    1.527  0.020  1.527
 T5H  CAE  CAD  aromatic  1.393  0.020  1.393
 T5H  CAC  CAD  aromatic  1.401  0.020  1.401
 T5H  CAC  OAG  single    1.356  0.020  1.356
 T5H  CBD  CBC  single    1.505  0.020  1.505
 T5H  CBD  CBN  aromatic  1.401  0.020  1.401
 T5H  CBM  CBN  aromatic  1.384  0.020  1.384
 T5H  CBM  OBX  single    1.347  0.020  1.347
 T5H  CAD  OCB  single    1.345  0.020  1.345
 T5H  OAG  CBO  single    1.427  0.020  1.427
 T5H  CBR  CBO  single    1.522  0.020  1.522
 T5H  CBR  OBT  single    1.411  0.020  1.411
 T5H  OBX  CBY  single    1.412  0.020  1.412
 T5H  OCB  CCC  single    1.413  0.020  1.413
 T5H  CAM  HAN  single    0.970  0.020  1.090
 T5H  CAM  HAM  single    0.970  0.020  1.090
 T5H  CAN  HAP  single    0.970  0.020  1.090
 T5H  CAN  HAO  single    0.970  0.020  1.090
 T5H  CAO  HAQ  single    0.970  0.020  1.090
 T5H  CAO  HAR  single    0.970  0.020  1.090
 T5H  CAP  HAS  single    0.970  0.020  1.090
 T5H  CAP  HAT  single    0.970  0.020  1.090
 T5H  CAQ  HAV  single    0.970  0.020  1.090
 T5H  CAQ  HAU  single    0.970  0.020  1.090
 T5H  CAI  HAI  single    0.970  0.020  1.090
 T5H  CAH  HAH  single    0.970  0.020  1.090
 T5H  CAV  HB7  single    0.970  0.020  1.090
 T5H  CAV  HB8  single    0.970  0.020  1.090
 T5H  CAU  HB6  single    0.970  0.020  1.090
 T5H  CAU  HB5  single    0.970  0.020  1.090
 T5H  CAT  HB3  single    0.970  0.020  1.090
 T5H  CAT  HB4  single    0.970  0.020  1.090
 T5H  CB   HB1  single    0.970  0.020  1.090
 T5H  CB   HB2  single    0.970  0.020  1.090
 T5H  CA   HA   single    0.970  0.020  1.090
 T5H  CAZ  HAZ  single    0.970  0.020  1.090
 T5H  CBA  HBA  single    0.970  0.020  1.090
 T5H  CBA  HB9  single    0.970  0.020  1.090
 T5H  CBC  HBC  single    0.970  0.020  1.090
 T5H  CBC  HCA  single    0.970  0.020  1.090
 T5H  CBN  HBN  single    0.930  0.020  1.080
 T5H  CBJ  HBJ  single    0.930  0.020  1.080
 T5H  CBK  HBK  single    0.930  0.020  1.080
 T5H  CBW  HBW  single    0.970  0.020  1.090
 T5H  CBW  HCD  single    0.970  0.020  1.090
 T5H  CBW  HCE  single    0.970  0.020  1.090
 T5H  CBY  HCG  single    0.970  0.020  1.090
 T5H  CBY  HBY  single    0.970  0.020  1.090
 T5H  CBY  HCF  single    0.970  0.020  1.090
 T5H  CBE  HBE  single    0.930  0.020  1.080
 T5H  CBI  HBI  single    0.930  0.020  1.080
 T5H  CBH  HBH  single    0.930  0.020  1.080
 T5H  CBG  HBG  single    0.930  0.020  1.080
 T5H  CBQ  HBQ  single    0.970  0.020  1.090
 T5H  CBQ  HCC  single    0.970  0.020  1.090
 T5H  CBS  HBS  single    0.970  0.020  1.090
 T5H  OBU  HBU  single    0.850  0.020  0.980
 T5H  CBR  HBR  single    0.970  0.020  1.090
 T5H  OBT  HBT  single    0.850  0.020  0.980
 T5H  CBO  HCB  single    0.970  0.020  1.090
 T5H  CBO  HBO  single    0.970  0.020  1.090
 T5H  CCA  HCJ  single    0.970  0.020  1.090
 T5H  CCA  HCH  single    0.970  0.020  1.090
 T5H  CCA  HCI  single    0.970  0.020  1.090
 T5H  CAA  HAA  single    0.930  0.020  1.080
 T5H  CAE  HAE  single    0.930  0.020  1.080
 T5H  CCC  HCM  single    0.970  0.020  1.090
 T5H  CCC  HCK  single    0.970  0.020  1.090
 T5H  CCC  HCL  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
 T5H  HAM  CAM  HAN  106.59  3.000
 T5H  HAM  CAM  CAI  108.66  3.000
 T5H  HAN  CAM  CAI  110.86  3.000
 T5H  HAM  CAM  CAN  109.20  3.000
 T5H  HAN  CAM  CAN  109.44  3.000
 T5H  CAI  CAM  CAN  111.93  3.000
 T5H  HAO  CAN  HAP  106.49  3.000
 T5H  HAO  CAN  CAO  109.31  3.000
 T5H  HAP  CAN  CAO  110.51  3.000
 T5H  HAO  CAN  CAM  109.17  3.000
 T5H  HAP  CAN  CAM  109.83  3.000
 T5H  CAO  CAN  CAM  111.39  3.000
 T5H  HAR  CAO  HAQ  106.61  3.000
 T5H  HAR  CAO  CAP  110.46  3.000
 T5H  HAQ  CAO  CAP  109.23  3.000
 T5H  HAR  CAO  CAN  110.49  3.000
 T5H  HAQ  CAO  CAN  109.31  3.000
 T5H  CAP  CAO  CAN  110.64  3.000
 T5H  HAT  CAP  HAS  106.47  3.000
 T5H  HAT  CAP  CAQ  109.12  3.000
 T5H  HAS  CAP  CAQ  109.78  3.000
 T5H  HAT  CAP  CAO  109.30  3.000
 T5H  HAS  CAP  CAO  110.43  3.000
 T5H  CAQ  CAP  CAO  111.60  3.000
 T5H  HAU  CAQ  HAV  106.47  3.000
 T5H  HAU  CAQ  CAI  109.13  3.000
 T5H  HAV  CAQ  CAI  110.51  3.000
 T5H  HAU  CAQ  CAP  109.32  3.000
 T5H  HAV  CAQ  CAP  109.50  3.000
 T5H  CAI  CAQ  CAP  111.75  3.000
 T5H  HAI  CAI  CAH  109.36  3.000
 T5H  HAI  CAI  CAQ  108.03  3.000
 T5H  CAH  CAI  CAQ  110.75  3.000
 T5H  HAI  CAI  CAM  108.33  3.000
 T5H  CAQ  CAI  CAM  109.37  3.000
 T5H  CAH  CAI  CAM  110.92  3.000
 T5H  HAH  CAH  CAF  107.75  3.000
 T5H  HAH  CAH  CAJ  110.01  3.000
 T5H  CAF  CAH  CAJ  108.98  3.000
 T5H  HAH  CAH  CAI  105.58  3.000
 T5H  CAF  CAH  CAI  112.78  3.000
 T5H  CAJ  CAH  CAI  111.62  3.000
 T5H  N    CAJ  OAK  121.47  3.000
 T5H  OAK  CAJ  CAH  120.18  3.000
 T5H  N    CAJ  CAH  118.34  3.000
 T5H  CA   N    CAV  114.28  3.000
 T5H  CA   N    CAJ  118.67  3.000
 T5H  CAV  N    CAJ  125.67  3.000
 T5H  HB8  CAV  HB7  106.13  3.000
 T5H  HB8  CAV  CAU  109.12  3.000
 T5H  HB7  CAV  CAU  110.13  3.000
 T5H  HB8  CAV  N    110.30  3.000
 T5H  HB7  CAV  N    109.36  3.000
 T5H  CAU  CAV  N    111.65  3.000
 T5H  HB5  CAU  HB6  107.08  3.000
 T5H  HB5  CAU  CAT  109.98  3.000
 T5H  HB6  CAU  CAT  110.97  3.000
 T5H  HB5  CAU  CAV  109.05  3.000
 T5H  HB6  CAU  CAV  108.45  3.000
 T5H  CAT  CAU  CAV  111.20  3.000
 T5H  HB4  CAT  HB3  106.52  3.000
 T5H  HB4  CAT  CB   110.33  3.000
 T5H  HB3  CAT  CB   109.97  3.000
 T5H  HB4  CAT  CAU  109.74  3.000
 T5H  HB3  CAT  CAU  110.55  3.000
 T5H  CB   CAT  CAU  109.69  3.000
 T5H  HB2  CB   HB1  106.48  3.000
 T5H  HB2  CB   CA   109.32  3.000
 T5H  HB1  CB   CA   107.57  3.000
 T5H  HB2  CB   CAT  111.44  3.000
 T5H  HB1  CB   CAT  109.45  3.000
 T5H  CA   CB   CAT  112.32  3.000
 T5H  HA   CA   C    104.86  3.000
 T5H  HA   CA   CB   108.12  3.000
 T5H  C    CA   CB   112.53  3.000
 T5H  HA   CA   N    107.75  3.000
 T5H  C    CA   N    111.73  3.000
 T5H  CB   CA   N    111.45  3.000
 T5H  OAX  C    O    124.68  3.000
 T5H  OAX  C    CA   111.04  3.000
 T5H  O    C    CA   124.18  3.000
 T5H  CAZ  OAX  C    119.70  3.000
 T5H  HAZ  CAZ  CBB  109.01  3.000
 T5H  HAZ  CAZ  CBA  109.44  3.000
 T5H  CBB  CAZ  CBA  113.58  3.000
 T5H  HAZ  CAZ  OAX  109.24  3.000
 T5H  CBA  CAZ  OAX  105.37  3.000
 T5H  CBB  CAZ  OAX  110.09  3.000
 T5H  HB9  CBA  HBA  106.29  3.000
 T5H  HB9  CBA  CBC  110.03  3.000
 T5H  HBA  CBA  CBC  108.74  3.000
 T5H  HB9  CBA  CAZ  108.20  3.000
 T5H  HBA  CBA  CAZ  109.56  3.000
 T5H  CBC  CBA  CAZ  113.75  3.000
 T5H  HCA  CBC  HBC  106.06  3.000
 T5H  HCA  CBC  CBD  109.75  3.000
 T5H  HBC  CBC  CBD  109.30  3.000
 T5H  HCA  CBC  CBA  107.50  3.000
 T5H  HBC  CBC  CBA  109.75  3.000
 T5H  CBD  CBC  CBA  114.16  3.000
 T5H  CBJ  CBD  CBN  118.45  3.000
 T5H  CBN  CBD  CBC  120.20  3.000
 T5H  CBJ  CBD  CBC  121.36  3.000
 T5H  HBN  CBN  CBM  119.90  3.000
 T5H  HBN  CBN  CBD  118.75  3.000
 T5H  CBM  CBN  CBD  121.35  3.000
 T5H  HBJ  CBJ  CBK  118.99  3.000
 T5H  HBJ  CBJ  CBD  120.03  3.000
 T5H  CBK  CBJ  CBD  120.97  3.000
 T5H  HBK  CBK  CBL  120.67  3.000
 T5H  HBK  CBK  CBJ  118.75  3.000
 T5H  CBL  CBK  CBJ  120.58  3.000
 T5H  CBM  CBL  OBV  115.78  3.000
 T5H  CBM  CBL  CBK  119.03  3.000
 T5H  OBV  CBL  CBK  125.19  3.000
 T5H  CBW  OBV  CBL  117.94  3.000
 T5H  HCE  CBW  HCD  108.58  3.000
 T5H  HCE  CBW  HBW  108.79  3.000
 T5H  HCD  CBW  HBW  108.73  3.000
 T5H  HCE  CBW  OBV  112.01  3.000
 T5H  HCD  CBW  OBV  112.06  3.000
 T5H  HBW  CBW  OBV  106.58  3.000
 T5H  OBX  CBM  CBL  115.56  3.000
 T5H  OBX  CBM  CBN  124.83  3.000
 T5H  CBL  CBM  CBN  119.61  3.000
 T5H  CBY  OBX  CBM  118.15  3.000
 T5H  HCF  CBY  HBY  108.65  3.000
 T5H  HCF  CBY  HCG  108.77  3.000
 T5H  HBY  CBY  HCG  108.71  3.000
 T5H  HCF  CBY  OBX  111.98  3.000
 T5H  HBY  CBY  OBX  112.08  3.000
 T5H  HCG  CBY  OBX  106.55  3.000
 T5H  CBI  CBB  CBE  119.59  3.000
 T5H  CBE  CBB  CAZ  120.13  3.000
 T5H  CBI  CBB  CAZ  120.17  3.000
 T5H  HBE  CBE  CBF  118.69  3.000
 T5H  HBE  CBE  CBB  120.74  3.000
 T5H  CBF  CBE  CBB  120.51  3.000
 T5H  HBI  CBI  CBH  120.15  3.000
 T5H  HBI  CBI  CBB  120.05  3.000
 T5H  CBH  CBI  CBB  119.80  3.000
 T5H  HBH  CBH  CBG  119.23  3.000
 T5H  HBH  CBH  CBI  119.88  3.000
 T5H  CBG  CBH  CBI  120.89  3.000
 T5H  HBG  CBG  CBF  121.05  3.000
 T5H  HBG  CBG  CBH  119.61  3.000
 T5H  CBF  CBG  CBH  119.34  3.000
 T5H  OBP  CBF  CBG  123.29  3.000
 T5H  OBP  CBF  CBE  116.89  3.000
 T5H  CBG  CBF  CBE  119.82  3.000
 T5H  CBQ  OBP  CBF  117.88  3.000
 T5H  HCC  CBQ  HBQ  107.51  3.000
 T5H  HCC  CBQ  CBS  108.83  3.000
 T5H  HBQ  CBQ  CBS  109.01  3.000
 T5H  HCC  CBQ  OBP  110.07  3.000
 T5H  HBQ  CBQ  OBP  110.67  3.000
 T5H  CBS  CBQ  OBP  110.67  3.000
 T5H  HBS  CBS  CBR  104.70  3.000
 T5H  HBS  CBS  OBU  105.64  3.000
 T5H  CBR  CBS  OBU  114.65  3.000
 T5H  HBS  CBS  CBQ  103.78  3.000
 T5H  CBR  CBS  CBQ  113.72  3.000
 T5H  OBU  CBS  CBQ  112.98  3.000
 T5H  HBU  OBU  CBS  109.68  3.000
 T5H  HBR  CBR  CBO  104.32  3.000
 T5H  HBR  CBR  OBT  110.71  3.000
 T5H  CBO  CBR  OBT  111.38  3.000
 T5H  HBR  CBR  CBS  105.42  3.000
 T5H  OBT  CBR  CBS  106.23  3.000
 T5H  CBO  CBR  CBS  118.57  3.000
 T5H  HBT  OBT  CBR  108.44  3.000
 T5H  HBO  CBO  HCB  106.74  3.000
 T5H  HBO  CBO  OAG  111.45  3.000
 T5H  HCB  CBO  OAG  109.46  3.000
 T5H  HBO  CBO  CBR  110.26  3.000
 T5H  HCB  CBO  CBR  107.66  3.000
 T5H  OAG  CBO  CBR  111.09  3.000
 T5H  CAC  OAG  CBO  118.34  3.000
 T5H  CAD  CAC  CAB  118.82  3.000
 T5H  CAD  CAC  OAG  122.82  3.000
 T5H  CAB  CAC  OAG  118.28  3.000
 T5H  CAA  CAB  OBZ  123.51  3.000
 T5H  OBZ  CAB  CAC  115.92  3.000
 T5H  CAA  CAB  CAC  120.55  3.000
 T5H  CCA  OBZ  CAB  118.96  3.000
 T5H  HCI  CCA  HCH  109.13  3.000
 T5H  HCI  CCA  HCJ  108.81  3.000
 T5H  HCH  CCA  HCJ  108.96  3.000
 T5H  HCI  CCA  OBZ  111.78  3.000
 T5H  HCH  CCA  OBZ  111.76  3.000
 T5H  HCJ  CCA  OBZ  106.29  3.000
 T5H  HAA  CAA  CAF  119.42  3.000
 T5H  HAA  CAA  CAB  120.27  3.000
 T5H  CAF  CAA  CAB  120.31  3.000
 T5H  CAE  CAF  CAA  119.72  3.000
 T5H  CAE  CAF  CAH  120.69  3.000
 T5H  CAA  CAF  CAH  119.52  3.000
 T5H  HAE  CAE  CAD  120.42  3.000
 T5H  HAE  CAE  CAF  119.38  3.000
 T5H  CAD  CAE  CAF  120.16  3.000
 T5H  OCB  CAD  CAE  124.03  3.000
 T5H  OCB  CAD  CAC  115.59  3.000
 T5H  CAE  CAD  CAC  120.38  3.000
 T5H  CCC  OCB  CAD  118.92  3.000
 T5H  HCL  CCC  HCK  108.85  3.000
 T5H  HCL  CCC  HCM  108.71  3.000
 T5H  HCK  CCC  HCM  108.90  3.000
 T5H  HCL  CCC  OCB  112.04  3.000
 T5H  HCK  CCC  OCB  111.86  3.000
 T5H  HCM  CCC  OCB  106.37  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
 T5H  CONST_01  CBL  CBK  CBJ  CBD     0.00   0.0  0
 T5H  CONST_02  CBL  CBM  CBN  CBD     0.00   0.0  0
 T5H  CONST_03  CBK  CBJ  CBD  CBN     0.00   0.0  0
 T5H  CONST_04  CBK  CBL  CBM  CBN     0.00   0.0  0
 T5H  CONST_05  CBM  CBL  CBK  CBJ     0.00   0.0  0
 T5H  CONST_06  CBM  CBN  CBD  CBJ     0.00   0.0  0
 T5H  CONST_07  CBG  CBH  CBI  CBB     0.00   0.0  0
 T5H  CONST_08  CBG  CBF  CBE  CBB     0.00   0.0  0
 T5H  CONST_09  CBH  CBG  CBF  CBE     0.00   0.0  0
 T5H  CONST_10  CBH  CBI  CBB  CBE     0.00   0.0  0
 T5H  CONST_11  CBF  CBG  CBH  CBI     0.00   0.0  0
 T5H  CONST_12  CBF  CBE  CBB  CBI     0.00   0.0  0
 T5H  CONST_13  CAF  CAA  CAB  CAC     0.00   0.0  0
 T5H  CONST_14  CAF  CAE  CAD  CAC     0.00   0.0  0
 T5H  CONST_15  CAE  CAF  CAA  CAB     0.00   0.0  0
 T5H  CONST_16  CAE  CAD  CAC  CAB     0.00   0.0  0
 T5H  CONST_17  CAD  CAE  CAF  CAA     0.00   0.0  0
 T5H  CONST_18  CAD  CAC  CAB  CAA     0.00   0.0  0
 T5H  CONST_19  CAV  N    CAJ  CAH     0.00   0.0  0
 T5H  CONST_20  CA   N    CAJ  CAH   180.00   0.0  0
 T5H  CONST_21  CBK  CBJ  CBD  CBC   180.00   0.0  0
 T5H  CONST_22  CBM  CBN  CBD  CBC   180.00   0.0  0
 T5H  CONST_23  OBX  CBM  CBN  CBD   180.00   0.0  0
 T5H  CONST_24  OBV  CBL  CBM  CBN   180.00   0.0  0
 T5H  CONST_25  OBV  CBL  CBK  CBJ   180.00   0.0  0
 T5H  CONST_26  OBX  CBM  CBL  CBK   180.00   0.0  0
 T5H  CONST_27  OBZ  CAB  CAC  OAG     0.00   0.0  0
 T5H  CONST_28  OCB  CAD  CAC  OAG     0.00   0.0  0
 T5H  CONST_29  OCB  CAD  CAC  CAB   180.00   0.0  0
 T5H  CONST_30  CAF  CAA  CAB  OBZ   180.00   0.0  0
 T5H  CONST_31  CAD  CAC  CAB  OBZ   180.00   0.0  0
 T5H  CONST_32  OCB  CAD  CAE  CAF   180.00   0.0  0
 T5H  CONST_33  CAV  N    CAJ  OAK   180.00   0.0  0
 T5H  CONST_34  CA   N    CAJ  OAK     0.00   0.0  0
 T5H  CONST_35  HAA  CAA  CAF  CAH     0.00   0.0  0
 T5H  CONST_36  HAE  CAE  CAF  CAH     0.00   0.0  0
 T5H  CONST_37  HBI  CBI  CBB  CAZ     0.00   0.0  0
 T5H  CONST_38  HBE  CBE  CBB  CAZ     0.00   0.0  0
 T5H  CONST_39  HBK  CBK  CBJ  CBD   180.00   0.0  0
 T5H  CONST_40  HBJ  CBJ  CBD  CBN   180.00   0.0  0
 T5H  CONST_41  HBN  CBN  CBD  CBJ   180.00   0.0  0
 T5H  CONST_42  HBH  CBH  CBI  CBB   180.00   0.0  0
 T5H  CONST_43  HBG  CBG  CBF  CBE   180.00   0.0  0
 T5H  Var_01    CAP  CAO  CAN  CAM   -54.94  30.0  1
 T5H  Var_02    CAQ  CAP  CAO  CAN    55.05  30.0  1
 T5H  Var_03    CAI  CAM  CAN  CAO    56.35  30.0  1
 T5H  Var_04    CAI  CAQ  CAP  CAO   -56.36  30.0  1
 T5H  Var_05    CAU  CAV  N    CAJ  -138.70  30.0  3
 T5H  Var_06    CAT  CAU  CAV  N     -54.87  30.0  1
 T5H  Var_07    CB   CAT  CAU  CAV    54.04  30.0  1
 T5H  Var_08    CA   CB   CAT  CAU   -53.25  30.0  1
 T5H  Var_09    CBS  CBQ  OBP  CBF  -151.52  30.0  1
 T5H  Var_10    CAB  CAC  OAG  CBO  -122.34  30.0  1
 T5H  Var_11    HCB  CBO  OAG  CAC   -96.65  30.0  1
 T5H  Var_12    CBD  CBC  CBA  CAZ   -56.68  30.0  3
 T5H  Var_13    CBJ  CBD  CBC  CBA   121.89  30.0  3
 T5H  Var_14    CBM  CBL  OBV  CBW  -178.79  30.0  2
 T5H  Var_15    CAA  CAB  OBZ  CCA    -6.26  30.0  2
 T5H  Var_16    HBW  CBW  OBV  CBL   178.98  30.0  3
 T5H  Var_17    HCG  CBY  OBX  CBM   178.83  30.0  3
 T5H  Var_18    HCJ  CCA  OBZ  CAB  -177.09  30.0  3
 T5H  Var_19    HCM  CCC  OCB  CAD  -178.54  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
 T5H  chir_01  CAI  CAM  CAH  CAQ  negativ
 T5H  chir_02  CAH  CAF  CAI  CAJ  positiv
 T5H  chir_03  CA   N    C    CB   positiv
 T5H  chir_04  CAZ  OAX  CBA  CBB  positiv
 T5H  chir_05  CBS  OBU  CBQ  CBR  positiv
 T5H  chir_06  CBR  OBT  CBS  CBO  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
 T5H  plan-1  CAZ  0.020
 T5H  plan-1  CBB  0.020
 T5H  plan-1  CBE  0.020
 T5H  plan-1  CBI  0.020
 T5H  plan-1  CBH  0.020
 T5H  plan-1  CBG  0.020
 T5H  plan-1  CBF  0.020
 T5H  plan-1  OBP  0.020
 T5H  plan-1  HBE  0.020
 T5H  plan-1  HBI  0.020
 T5H  plan-1  HBH  0.020
 T5H  plan-1  HBG  0.020
 T5H  plan-2  CAH  0.020
 T5H  plan-2  OAG  0.020
 T5H  plan-2  CAC  0.020
 T5H  plan-2  CAB  0.020
 T5H  plan-2  OBZ  0.020
 T5H  plan-2  CAA  0.020
 T5H  plan-2  CAF  0.020
 T5H  plan-2  CAE  0.020
 T5H  plan-2  CAD  0.020
 T5H  plan-2  OCB  0.020
 T5H  plan-2  HAA  0.020
 T5H  plan-2  HAE  0.020
 T5H  plan-3  CAH  0.020
 T5H  plan-3  CAJ  0.020
 T5H  plan-3  OAK  0.020
 T5H  plan-3  N    0.020
 T5H  plan-3  CAV  0.020
 T5H  plan-3  CA   0.020
 T5H  plan-4  CBC  0.020
 T5H  plan-4  CBD  0.020
 T5H  plan-4  CBN  0.020
 T5H  plan-4  CBJ  0.020
 T5H  plan-4  CBK  0.020
 T5H  plan-4  CBL  0.020
 T5H  plan-4  OBV  0.020
 T5H  plan-4  CBM  0.020
 T5H  plan-4  OBX  0.020
 T5H  plan-4  HBN  0.020
 T5H  plan-4  HBJ  0.020
 T5H  plan-4  HBK  0.020
 T5H  plan-5  CA   0.020
 T5H  plan-5  C    0.020
 T5H  plan-5  O    0.020
 T5H  plan-5  OAX  0.020

