# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 12:28:38 2022
#   Inital geometry file: a 247 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=C/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
 T58  T58  'None                     '  ligand  106  53  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T58
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
 T58  CCA  C  CH3   0  -0.437  -3.7178   6.6619  -0.3369
 T58  OBZ  O  O2    0  -0.463  -5.1139   6.7123  -0.5385
 T58  CBL  C  CR6   0   0.327  -5.6798   7.9122  -0.7724
 T58  CBM  C  CR16  0  -0.454  -4.9933   9.1159  -0.8042
 T58  CBK  C  CR6   0   0.292  -7.0710   7.8997  -0.9950
 T58  OBX  O  O2    0  -0.463  -7.6650   6.6907  -0.9344
 T58  CBY  C  CH3   0  -0.434  -9.0613   6.6278  -1.1289
 T58  CBJ  C  CR16  0  -0.367  -7.7199   9.0963  -1.2522
 T58  CBI  C  CR16  0  -0.326  -7.0132  10.2971  -1.2854
 T58  CBC  C  CR6   0   0.137  -5.6473  10.3244  -1.0594
 T58  CBB  C  CH2   0  -0.532  -4.8795  11.6216  -1.0516
 T58  CAZ  C  CH2   0  -0.472  -4.9918  12.4339  -2.3381
 T58  CAY  C  CH1   0  -0.013  -4.4091  11.7436  -3.5632
 T58  OAW  O  O2    0  -0.461  -4.7296  12.6110  -4.6654
 T58  C    C  C     0   0.609  -4.6330  12.1398  -5.8982
 T58  O    O  O     0  -0.430  -4.2944  11.0164  -6.1672
 T58  CA   C  CH1   0  -0.260  -5.0790  13.1593  -6.9451
 T58  CB   C  CH2   0  -0.428  -4.3741  12.9482  -8.2830
 T58  CAS  C  CH2   0  -0.457  -2.9263  13.4125  -8.2458
 T58  CAT  C  CH2   0  -0.430  -2.8733  14.8618  -7.7925
 T58  CAU  C  CH2   0  -0.320  -3.5811  15.0436  -6.4607
 T58  N    N  NT    0  -0.461  -4.9441  14.5317  -6.4876
 T58  CAI  C  C     0   0.610  -6.0175  15.1285  -5.9064
 T58  OAJ  O  O     0  -0.487  -7.0926  14.5529  -5.8145
 T58  CAG  C  CH1   0  -0.488  -5.8567  16.5396  -5.3384
 T58  CAH  C  CH1   0  -0.199  -7.1438  17.3616  -5.5147
 T58  CAL  C  CH2   0  -0.423  -7.4458  17.5711  -7.0011
 T58  CAM  C  CH2   0  -0.429  -8.7065  18.4013  -7.2136
 T58  CAN  C  CH2   0  -0.428  -8.6053  19.7479  -6.5074
 T58  CAO  C  CH2   0  -0.428  -8.2901  19.5602  -5.0279
 T58  CAP  C  CH2   0  -0.415  -7.0330  18.7210  -4.8215
 T58  CAF  C  CR6   0   0.201  -5.4132  16.4103  -3.8936
 T58  CAA  C  CR16  0  -0.473  -4.1629  16.8771  -3.5116
 T58  CAE  C  CR16  0  -0.454  -6.2647  15.8412  -2.9500
 T58  CAD  C  CR6   0   0.350  -5.8681  15.7515  -1.6201
 T58  OBV  O  O2    0  -0.464  -6.6114  15.2127  -0.6374
 T58  CBW  C  CH3   0  -0.446  -7.9104  14.7528  -0.9499
 T58  CAC  C  CR6   0   0.156  -4.6107  16.2258  -1.2300
 T58  OBT  O  O2    0  -0.477  -4.2240  16.1635   0.0716
 T58  CBU  C  CH3   0  -0.422  -3.4772  15.0022   0.4040
 T58  CAB  C  CR6   0   0.358  -3.7587  16.7846  -2.1811
 T58  OBO  O  O2    0  -0.482  -2.5854  17.2518  -1.7051
 T58  CBP  C  CH2   0  -0.248  -1.4630  17.3395  -2.5726
 T58  CBQ  C  C1    0  -0.246  -0.9493  15.9943  -2.9740
 T58  CBR  C  C1    0  -0.259  -0.6750  15.6686  -4.2309
 T58  CBS  C  CH2   0  -0.245  -0.0590  14.3963  -4.7114
 T58  OBN  O  O2    0  -0.487   0.2106  13.4429  -3.7021
 T58  CBE  C  CR6   0   0.392  -0.6831  12.4424  -3.5077
 T58  CBD  C  CR16  0  -0.398  -2.0568  12.6215  -3.6210
 T58  CBA  C  CR6   0   0.118  -2.9195  11.5404  -3.4601
 T58  CBH  C  CR16  0  -0.331  -2.4056  10.2890  -3.1497
 T58  CBG  C  CR16  0  -0.229  -1.0355  10.1261  -2.9861
 T58  CBF  C  CR16  0  -0.350  -0.1702  11.1908  -3.1731
 T58  HCK  H  HCH3  0   0.258  -3.4644   5.6149  -0.1891
 T58  HCL  H  HCH3  0   0.227  -3.1648   7.0388  -1.2022
 T58  HCJ  H  HCH3  0   0.226  -3.4095   7.2259   0.5478
 T58  HBM  H  HCR6  0   0.276  -3.9261   9.1368  -0.6233
 T58  HCI  H  HCH3  0   0.256  -9.3419   5.5821  -1.0270
 T58  HBY  H  HCH3  0   0.225  -9.6066   7.2118  -0.3821
 T58  HCH  H  HCH3  0   0.225  -9.3533   6.9742  -2.1242
 T58  HBJ  H  HCR6  0   0.276  -8.7875   9.1174  -1.4258
 T58  HBI  H  HCR6  0   0.249  -7.5563  11.2143  -1.4808
 T58  HCA  H  HCH2  0   0.248  -3.8294  11.4271  -0.8228
 T58  HBB  H  HCH2  0   0.261  -5.2531  12.2493  -0.2378
 T58  HB9  H  HCH2  0   0.250  -4.4877  13.3941  -2.1980
 T58  HAZ  H  HCH2  0   0.250  -6.0423  12.6586  -2.5384
 T58  HAY  H  HCH1  0   0.264  -4.8984  10.7762  -3.7126
 T58  HA   H  HCH1  0   0.318  -6.1445  12.9621  -7.0890
 T58  HB1  H  HCH2  0   0.245  -4.9197  13.5207  -9.0374
 T58  HB2  H  HCH2  0   0.252  -4.4517  11.9004  -8.5715
 T58  HB3  H  HCH2  0   0.226  -2.3444  12.7876  -7.5600
 T58  HB4  H  HCH2  0   0.245  -2.4722  13.2994  -9.2315
 T58  HB5  H  HCH2  0   0.244  -1.8419  15.2023  -7.6795
 T58  HB6  H  HCH2  0   0.230  -3.3429  15.5046  -8.5424
 T58  HB7  H  HCH2  0   0.238  -3.0182  14.5342  -5.6727
 T58  HB8  H  HCH2  0   0.269  -3.5781  16.0948  -6.1999
 T58  HAG  H  HCH1  0   0.270  -5.0808  17.0868  -5.8763
 T58  HAH  H  HCH1  0   0.221  -7.9811  16.8176  -5.0648
 T58  HAL  H  HCH2  0   0.233  -7.5468  16.6134  -7.5161
 T58  HAM  H  HCH2  0   0.207  -6.5946  18.0869  -7.4620
 T58  HAN  H  HCH2  0   0.225  -8.8838  18.5421  -8.2825
 T58  HAO  H  HCH2  0   0.209  -9.5708  17.8518  -6.8249
 T58  HAP  H  HCH2  0   0.207  -7.8114  20.3417  -6.9737
 T58  HAQ  H  HCH2  0   0.224  -9.5312  20.3154  -6.6298
 T58  HAR  H  HCH2  0   0.224  -8.1738  20.5294  -4.5368
 T58  HAS  H  HCH2  0   0.208  -9.1355  19.0637  -4.5391
 T58  HAU  H  HCH2  0   0.234  -6.8499  18.5896  -3.7528
 T58  HAT  H  HCH2  0   0.205  -6.1652  19.2590  -5.2230
 T58  HAA  H  HCR6  0   0.269  -3.5204  17.3386  -4.2497
 T58  HAE  H  HCR6  0   0.274  -7.2290  15.4649  -3.2625
 T58  HCG  H  HCH3  0   0.259  -8.3434  14.3984  -0.0178
 T58  HBW  H  HCH3  0   0.231  -8.5411  15.5501  -1.3515
 T58  HCF  H  HCH3  0   0.232  -7.8930  13.9248  -1.6640
 T58  HBU  H  HCH3  0   0.237  -3.0670  15.1544   1.4011
 T58  HCD  H  HCH3  0   0.227  -4.1072  14.1094   0.4201
 T58  HCE  H  HCH3  0   0.221  -2.6517  14.8317  -0.2914
 T58  HCB  H  HCH2  0   0.263  -0.7096  17.8621  -1.9801
 T58  HBP  H  HCH2  0   0.239  -1.6678  17.9643  -3.4471
 T58  HBQ  H  H     0   0.259  -0.7588  15.2940  -2.1655
 T58  HBR  H  H     0   0.262  -0.8660  16.3863  -5.0258
 T58  HBS  H  HCH2  0   0.245  -0.6807  13.9590  -5.5027
 T58  HCC  H  HCH2  0   0.274   0.9017  14.6325  -5.1797
 T58  HBD  H  HCR6  0   0.275  -2.4579  13.6073  -3.8226
 T58  HBH  H  HCR6  0   0.255  -3.0724   9.4439  -3.0301
 T58  HBG  H  HCR6  0   0.257  -0.6351   9.1518  -2.7370
 T58  HBF  H  HCR6  0   0.263   0.9000  11.0568  -3.0775

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
 T58  CB   CAS  single    1.521  0.020  1.521
 T58  CB   CA   single    1.527  0.020  1.527
 T58  CAS  CAT  single    1.519  0.020  1.519
 T58  CAT  CAU  single    1.519  0.020  1.519
 T58  CAM  CAL  single    1.524  0.020  1.524
 T58  CAM  CAN  single    1.524  0.020  1.524
 T58  CAL  CAH  single    1.531  0.020  1.531
 T58  CA   N    single    1.453  0.020  1.453
 T58  CA   C    single    1.528  0.020  1.528
 T58  CAN  CAO  single    1.524  0.020  1.524
 T58  N    CAU  single    1.456  0.020  1.456
 T58  N    CAI  single    1.359  0.020  1.359
 T58  CAI  OAJ  double    1.223  0.020  1.223
 T58  CAI  CAG  single    1.530  0.020  1.530
 T58  O    C    double    1.204  0.020  1.204
 T58  C    OAW  single    1.323  0.020  1.323
 T58  CAH  CAG  single    1.537  0.020  1.537
 T58  CAH  CAP  single    1.530  0.020  1.530
 T58  CAG  CAF  single    1.517  0.020  1.517
 T58  CAO  CAP  single    1.525  0.020  1.525
 T58  OAW  CAY  single    1.439  0.020  1.439
 T58  CBS  CBR  single    1.493  0.020  1.493
 T58  CBS  OBN  single    1.414  0.020  1.414
 T58  CBR  CBQ  double    1.327  0.020  1.327
 T58  CAF  CAA  aromatic  1.388  0.020  1.388
 T58  CAF  CAE  single    1.393  0.020  1.393
 T58  CAA  CAB  aromatic  1.394  0.020  1.394
 T58  CAY  CBA  single    1.507  0.020  1.507
 T58  CAY  CAZ  single    1.522  0.020  1.522
 T58  OBN  CBE  single    1.356  0.020  1.356
 T58  CBD  CBA  aromatic  1.392  0.020  1.392
 T58  CBD  CBE  aromatic  1.390  0.020  1.390
 T58  CCA  OBZ  single    1.411  0.020  1.411
 T58  CBA  CBH  single    1.388  0.020  1.388
 T58  CBE  CBF  single    1.393  0.020  1.393
 T58  CAE  CAD  aromatic  1.391  0.020  1.391
 T58  CBH  CBG  aromatic  1.389  0.020  1.389
 T58  CBF  CBG  aromatic  1.385  0.020  1.385
 T58  CBQ  CBP  single    1.495  0.020  1.495
 T58  CBP  OBO  single    1.421  0.020  1.421
 T58  CAZ  CBB  single    1.526  0.020  1.526
 T58  OBZ  CBL  single    1.347  0.020  1.347
 T58  CAB  OBO  single    1.350  0.020  1.350
 T58  CAB  CAC  single    1.394  0.020  1.394
 T58  CAD  CAC  aromatic  1.399  0.020  1.399
 T58  CAD  OBV  single    1.345  0.020  1.345
 T58  CBM  CBL  aromatic  1.386  0.020  1.386
 T58  CBM  CBC  aromatic  1.398  0.020  1.398
 T58  CBL  CBK  aromatic  1.409  0.020  1.409
 T58  CAC  OBT  single    1.359  0.020  1.359
 T58  CBW  OBV  single    1.413  0.020  1.413
 T58  CBB  CBC  single    1.507  0.020  1.507
 T58  CBC  CBI  aromatic  1.385  0.020  1.385
 T58  OBX  CBK  single    1.348  0.020  1.348
 T58  OBX  CBY  single    1.411  0.020  1.411
 T58  CBK  CBJ  aromatic  1.385  0.020  1.385
 T58  CBI  CBJ  aromatic  1.394  0.020  1.394
 T58  OBT  CBU  single    1.420  0.020  1.420
 T58  CCA  HCK  single    0.970  0.020  1.090
 T58  CCA  HCL  single    0.970  0.020  1.090
 T58  CCA  HCJ  single    0.970  0.020  1.090
 T58  CBM  HBM  single    0.930  0.020  1.080
 T58  CBY  HCI  single    0.970  0.020  1.090
 T58  CBY  HBY  single    0.970  0.020  1.090
 T58  CBY  HCH  single    0.970  0.020  1.090
 T58  CBJ  HBJ  single    0.930  0.020  1.080
 T58  CBI  HBI  single    0.930  0.020  1.080
 T58  CBB  HCA  single    0.970  0.020  1.090
 T58  CBB  HBB  single    0.970  0.020  1.090
 T58  CAZ  HB9  single    0.970  0.020  1.090
 T58  CAZ  HAZ  single    0.970  0.020  1.090
 T58  CAY  HAY  single    0.970  0.020  1.090
 T58  CA   HA   single    0.970  0.020  1.090
 T58  CB   HB1  single    0.970  0.020  1.090
 T58  CB   HB2  single    0.970  0.020  1.090
 T58  CAS  HB3  single    0.970  0.020  1.090
 T58  CAS  HB4  single    0.970  0.020  1.090
 T58  CAT  HB5  single    0.970  0.020  1.090
 T58  CAT  HB6  single    0.970  0.020  1.090
 T58  CAU  HB7  single    0.970  0.020  1.090
 T58  CAU  HB8  single    0.970  0.020  1.090
 T58  CAG  HAG  single    0.970  0.020  1.090
 T58  CAH  HAH  single    0.970  0.020  1.090
 T58  CAL  HAL  single    0.970  0.020  1.090
 T58  CAL  HAM  single    0.970  0.020  1.090
 T58  CAM  HAN  single    0.970  0.020  1.090
 T58  CAM  HAO  single    0.970  0.020  1.090
 T58  CAN  HAP  single    0.970  0.020  1.090
 T58  CAN  HAQ  single    0.970  0.020  1.090
 T58  CAO  HAR  single    0.970  0.020  1.090
 T58  CAO  HAS  single    0.970  0.020  1.090
 T58  CAP  HAU  single    0.970  0.020  1.090
 T58  CAP  HAT  single    0.970  0.020  1.090
 T58  CAA  HAA  single    0.930  0.020  1.080
 T58  CAE  HAE  single    0.930  0.020  1.080
 T58  CBW  HCG  single    0.970  0.020  1.090
 T58  CBW  HBW  single    0.970  0.020  1.090
 T58  CBW  HCF  single    0.970  0.020  1.090
 T58  CBU  HBU  single    0.970  0.020  1.090
 T58  CBU  HCD  single    0.970  0.020  1.090
 T58  CBU  HCE  single    0.970  0.020  1.090
 T58  CBP  HCB  single    0.970  0.020  1.090
 T58  CBP  HBP  single    0.970  0.020  1.090
 T58  CBQ  HBQ  single    0.930  0.020  1.080
 T58  CBR  HBR  single    0.930  0.020  1.080
 T58  CBS  HBS  single    0.970  0.020  1.090
 T58  CBS  HCC  single    0.970  0.020  1.090
 T58  CBD  HBD  single    0.930  0.020  1.080
 T58  CBH  HBH  single    0.930  0.020  1.080
 T58  CBG  HBG  single    0.930  0.020  1.080
 T58  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
 T58  HCJ  CCA  HCL  108.65  3.000
 T58  HCJ  CCA  HCK  108.72  3.000
 T58  HCL  CCA  HCK  108.75  3.000
 T58  HCJ  CCA  OBZ  112.09  3.000
 T58  HCL  CCA  OBZ  112.01  3.000
 T58  HCK  CCA  OBZ  106.51  3.000
 T58  CBL  OBZ  CCA  118.17  3.000
 T58  CBK  CBL  CBM  119.54  3.000
 T58  CBK  CBL  OBZ  115.75  3.000
 T58  CBM  CBL  OBZ  124.71  3.000
 T58  HBM  CBM  CBC  118.37  3.000
 T58  HBM  CBM  CBL  120.07  3.000
 T58  CBC  CBM  CBL  121.56  3.000
 T58  CBJ  CBK  OBX  125.20  3.000
 T58  CBJ  CBK  CBL  118.96  3.000
 T58  OBX  CBK  CBL  115.84  3.000
 T58  CBY  OBX  CBK  118.01  3.000
 T58  HCH  CBY  HBY  108.61  3.000
 T58  HCH  CBY  HCI  108.72  3.000
 T58  HBY  CBY  HCI  108.72  3.000
 T58  HCH  CBY  OBX  112.06  3.000
 T58  HBY  CBY  OBX  112.05  3.000
 T58  HCI  CBY  OBX  106.57  3.000
 T58  HBJ  CBJ  CBI  118.67  3.000
 T58  HBJ  CBJ  CBK  120.59  3.000
 T58  CBI  CBJ  CBK  120.74  3.000
 T58  HBI  CBI  CBC  120.47  3.000
 T58  HBI  CBI  CBJ  118.64  3.000
 T58  CBC  CBI  CBJ  120.88  3.000
 T58  CBB  CBC  CBI  121.34  3.000
 T58  CBI  CBC  CBM  118.32  3.000
 T58  CBB  CBC  CBM  120.32  3.000
 T58  HBB  CBB  HCA  105.95  3.000
 T58  HBB  CBB  CAZ  107.26  3.000
 T58  HCA  CBB  CAZ  110.01  3.000
 T58  HBB  CBB  CBC  108.89  3.000
 T58  HCA  CBB  CBC  109.72  3.000
 T58  CAZ  CBB  CBC  114.60  3.000
 T58  HAZ  CAZ  HB9  106.62  3.000
 T58  HAZ  CAZ  CAY  108.28  3.000
 T58  HB9  CAZ  CAY  108.96  3.000
 T58  HAZ  CAZ  CBB  109.57  3.000
 T58  HB9  CAZ  CBB  109.00  3.000
 T58  CAY  CAZ  CBB  114.15  3.000
 T58  HAY  CAY  CBA  109.40  3.000
 T58  HAY  CAY  OAW  109.19  3.000
 T58  CBA  CAY  OAW  110.73  3.000
 T58  HAY  CAY  CAZ  109.85  3.000
 T58  CBA  CAY  CAZ  112.61  3.000
 T58  OAW  CAY  CAZ  104.94  3.000
 T58  C    OAW  CAY  118.87  3.000
 T58  CA   C    O    123.49  3.000
 T58  O    C    OAW  124.12  3.000
 T58  CA   C    OAW  112.30  3.000
 T58  HA   CA   N    107.60  3.000
 T58  HA   CA   CB   108.04  3.000
 T58  N    CA   CB   111.32  3.000
 T58  HA   CA   C    104.73  3.000
 T58  N    CA   C    112.80  3.000
 T58  CB   CA   C    111.92  3.000
 T58  HB2  CB   HB1  106.58  3.000
 T58  HB2  CB   CAS  111.58  3.000
 T58  HB1  CB   CAS  109.40  3.000
 T58  HB2  CB   CA   109.39  3.000
 T58  HB1  CB   CA   107.57  3.000
 T58  CAS  CB   CA   112.07  3.000
 T58  HB4  CAS  HB3  106.59  3.000
 T58  HB4  CAS  CAT  110.72  3.000
 T58  HB3  CAS  CAT  109.81  3.000
 T58  HB4  CAS  CB   110.02  3.000
 T58  HB3  CAS  CB   110.30  3.000
 T58  CAT  CAS  CB   109.37  3.000
 T58  HB6  CAT  HB5  107.05  3.000
 T58  HB6  CAT  CAU  109.32  3.000
 T58  HB5  CAT  CAU  108.18  3.000
 T58  HB6  CAT  CAS  109.94  3.000
 T58  HB5  CAT  CAS  111.17  3.000
 T58  CAU  CAT  CAS  111.07  3.000
 T58  HB8  CAU  HB7  106.08  3.000
 T58  HB8  CAU  N    110.38  3.000
 T58  HB7  CAU  N    109.34  3.000
 T58  HB8  CAU  CAT  109.03  3.000
 T58  HB7  CAU  CAT  109.63  3.000
 T58  N    CAU  CAT  112.20  3.000
 T58  CAI  N    CAU  125.25  3.000
 T58  CAI  N    CA   118.44  3.000
 T58  CAU  N    CA   115.13  3.000
 T58  CAG  CAI  OAJ  119.92  3.000
 T58  CAG  CAI  N    118.75  3.000
 T58  OAJ  CAI  N    121.33  3.000
 T58  HAG  CAG  CAF  107.72  3.000
 T58  HAG  CAG  CAH  105.70  3.000
 T58  CAF  CAG  CAH  113.56  3.000
 T58  HAG  CAG  CAI  110.75  3.000
 T58  CAF  CAG  CAI  107.81  3.000
 T58  CAH  CAG  CAI  111.26  3.000
 T58  HAH  CAH  CAP  108.09  3.000
 T58  HAH  CAH  CAL  108.42  3.000
 T58  CAP  CAH  CAL  109.42  3.000
 T58  HAH  CAH  CAG  109.11  3.000
 T58  CAP  CAH  CAG  111.25  3.000
 T58  CAL  CAH  CAG  110.47  3.000
 T58  HAM  CAL  HAL  106.62  3.000
 T58  HAM  CAL  CAM  109.10  3.000
 T58  HAL  CAL  CAM  109.60  3.000
 T58  HAM  CAL  CAH  108.61  3.000
 T58  HAL  CAL  CAH  110.85  3.000
 T58  CAM  CAL  CAH  111.90  3.000
 T58  HAO  CAM  HAN  106.48  3.000
 T58  HAO  CAM  CAN  109.34  3.000
 T58  HAN  CAM  CAN  110.50  3.000
 T58  HAO  CAM  CAL  109.26  3.000
 T58  HAN  CAM  CAL  109.93  3.000
 T58  CAN  CAM  CAL  111.20  3.000
 T58  HAQ  CAN  HAP  106.55  3.000
 T58  HAQ  CAN  CAO  110.36  3.000
 T58  HAP  CAN  CAO  109.27  3.000
 T58  HAQ  CAN  CAM  110.53  3.000
 T58  HAP  CAN  CAM  109.26  3.000
 T58  CAO  CAN  CAM  110.77  3.000
 T58  HAS  CAO  HAR  106.47  3.000
 T58  HAS  CAO  CAP  109.04  3.000
 T58  HAR  CAO  CAP  109.84  3.000
 T58  HAS  CAO  CAN  109.23  3.000
 T58  HAR  CAO  CAN  110.42  3.000
 T58  CAP  CAO  CAN  111.68  3.000
 T58  HAT  CAP  HAU  106.53  3.000
 T58  HAT  CAP  CAO  109.42  3.000
 T58  HAU  CAP  CAO  109.68  3.000
 T58  HAT  CAP  CAH  109.10  3.000
 T58  HAU  CAP  CAH  110.40  3.000
 T58  CAO  CAP  CAH  111.58  3.000
 T58  CAE  CAF  CAA  120.11  3.000
 T58  CAE  CAF  CAG  120.10  3.000
 T58  CAA  CAF  CAG  119.79  3.000
 T58  HAA  CAA  CAB  120.49  3.000
 T58  HAA  CAA  CAF  119.38  3.000
 T58  CAB  CAA  CAF  120.11  3.000
 T58  HAE  CAE  CAD  120.55  3.000
 T58  HAE  CAE  CAF  119.45  3.000
 T58  CAD  CAE  CAF  120.00  3.000
 T58  CAC  CAD  OBV  115.39  3.000
 T58  OBV  CAD  CAE  124.54  3.000
 T58  CAC  CAD  CAE  120.07  3.000
 T58  CBW  OBV  CAD  118.48  3.000
 T58  HCF  CBW  HBW  108.75  3.000
 T58  HCF  CBW  HCG  108.62  3.000
 T58  HBW  CBW  HCG  108.84  3.000
 T58  HCF  CBW  OBV  112.10  3.000
 T58  HBW  CBW  OBV  111.99  3.000
 T58  HCG  CBW  OBV  106.42  3.000
 T58  CAB  CAC  OBT  119.86  3.000
 T58  OBT  CAC  CAD  120.47  3.000
 T58  CAB  CAC  CAD  119.67  3.000
 T58  CBU  OBT  CAC  114.28  3.000
 T58  HCE  CBU  HCD  108.50  3.000
 T58  HCE  CBU  HBU  108.66  3.000
 T58  HCD  CBU  HBU  108.54  3.000
 T58  HCE  CBU  OBT  112.08  3.000
 T58  HCD  CBU  OBT  111.61  3.000
 T58  HBU  CBU  OBT  107.34  3.000
 T58  OBO  CAB  CAC  115.44  3.000
 T58  CAC  CAB  CAA  120.05  3.000
 T58  OBO  CAB  CAA  124.46  3.000
 T58  CBP  OBO  CAB  119.51  3.000
 T58  HBP  CBP  HCB  106.84  3.000
 T58  HBP  CBP  CBQ  111.32  3.000
 T58  HCB  CBP  CBQ  109.84  3.000
 T58  HBP  CBP  OBO  112.04  3.000
 T58  HCB  CBP  OBO  104.08  3.000
 T58  CBQ  CBP  OBO  112.32  3.000
 T58  HBQ  CBQ  CBR  120.69  3.000
 T58  HBQ  CBQ  CBP  116.14  3.000
 T58  CBR  CBQ  CBP  123.11  3.000
 T58  HBR  CBR  CBS  113.55  3.000
 T58  HBR  CBR  CBQ  119.59  3.000
 T58  CBS  CBR  CBQ  126.82  3.000
 T58  HCC  CBS  HBS  105.95  3.000
 T58  HCC  CBS  OBN  106.47  3.000
 T58  HBS  CBS  OBN  110.73  3.000
 T58  HCC  CBS  CBR  108.42  3.000
 T58  HBS  CBS  CBR  109.76  3.000
 T58  OBN  CBS  CBR  115.05  3.000
 T58  CBE  OBN  CBS  118.30  3.000
 T58  CBF  CBE  CBD  119.94  3.000
 T58  CBF  CBE  OBN  117.04  3.000
 T58  CBD  CBE  OBN  123.01  3.000
 T58  HBD  CBD  CBA  119.91  3.000
 T58  HBD  CBD  CBE  119.90  3.000
 T58  CBA  CBD  CBE  120.19  3.000
 T58  CBH  CBA  CBD  119.77  3.000
 T58  CBH  CBA  CAY  120.19  3.000
 T58  CBD  CBA  CAY  119.99  3.000
 T58  HBH  CBH  CBG  120.17  3.000
 T58  HBH  CBH  CBA  120.01  3.000
 T58  CBG  CBH  CBA  119.82  3.000
 T58  HBG  CBG  CBF  119.48  3.000
 T58  HBG  CBG  CBH  119.83  3.000
 T58  CBF  CBG  CBH  120.67  3.000
 T58  HBF  CBF  CBG  120.70  3.000
 T58  HBF  CBF  CBE  119.75  3.000
 T58  CBG  CBF  CBE  119.54  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
 T58  CONST_01  CBI  CBC  CBM  CBL     0.00   0.0  0
 T58  CONST_02  CBI  CBJ  CBK  CBL     0.00   0.0  0
 T58  CONST_03  CBJ  CBK  CBL  CBM     0.00   0.0  0
 T58  CONST_04  CBJ  CBI  CBC  CBM     0.00   0.0  0
 T58  CONST_05  CBC  CBM  CBL  CBK     0.00   0.0  0
 T58  CONST_06  CBC  CBI  CBJ  CBK     0.00   0.0  0
 T58  CONST_07  CAC  CAB  CAA  CAF     0.00   0.0  0
 T58  CONST_08  CAC  CAD  CAE  CAF     0.00   0.0  0
 T58  CONST_09  CAD  CAE  CAF  CAA     0.00   0.0  0
 T58  CONST_10  CAD  CAC  CAB  CAA     0.00   0.0  0
 T58  CONST_11  CAB  CAA  CAF  CAE     0.00   0.0  0
 T58  CONST_12  CAB  CAC  CAD  CAE     0.00   0.0  0
 T58  CONST_13  CBH  CBA  CBD  CBE     0.00   0.0  0
 T58  CONST_14  CBH  CBG  CBF  CBE     0.00   0.0  0
 T58  CONST_15  CBG  CBH  CBA  CBD     0.00   0.0  0
 T58  CONST_16  CBG  CBF  CBE  CBD     0.00   0.0  0
 T58  CONST_17  CBF  CBE  CBD  CBA     0.00   0.0  0
 T58  CONST_18  CBF  CBG  CBH  CBA     0.00   0.0  0
 T58  CONST_19  CAG  CAI  N    CA    180.00   0.0  0
 T58  CONST_20  CAG  CAI  N    CAU     0.00   0.0  0
 T58  CONST_21  CBC  CBM  CBL  OBZ   180.00   0.0  0
 T58  CONST_22  CBJ  CBK  CBL  OBZ   180.00   0.0  0
 T58  CONST_23  CBB  CBC  CBM  CBL   180.00   0.0  0
 T58  CONST_24  OBX  CBK  CBL  CBM   180.00   0.0  0
 T58  CONST_25  CBI  CBJ  CBK  OBX   180.00   0.0  0
 T58  CONST_26  CBB  CBC  CBI  CBJ   180.00   0.0  0
 T58  CONST_27  OBV  CAD  CAE  CAF   180.00   0.0  0
 T58  CONST_28  OBT  CAC  CAB  CAA   180.00   0.0  0
 T58  CONST_29  OBT  CAC  CAD  CAE   180.00   0.0  0
 T58  CONST_30  CAB  CAC  CAD  OBV   180.00   0.0  0
 T58  CONST_31  OBO  CAB  CAC  OBT     0.00   0.0  0
 T58  CONST_32  OAJ  CAI  N    CA      0.00   0.0  0
 T58  CONST_33  OAJ  CAI  N    CAU   180.00   0.0  0
 T58  CONST_34  HBJ  CBJ  CBK  CBL   180.00   0.0  0
 T58  CONST_35  HBI  CBI  CBC  CBM   180.00   0.0  0
 T58  CONST_36  HBM  CBM  CBL  CBK   180.00   0.0  0
 T58  CONST_37  HBD  CBD  CBA  CAY     0.00   0.0  0
 T58  CONST_38  HBH  CBH  CBA  CAY     0.00   0.0  0
 T58  CONST_39  HAA  CAA  CAF  CAG     0.00   0.0  0
 T58  CONST_40  HAE  CAE  CAF  CAG     0.00   0.0  0
 T58  CONST_41  HBF  CBF  CBE  OBN     0.00   0.0  0
 T58  CONST_42  HBG  CBG  CBF  CBE   180.00   0.0  0
 T58  Var_01    CBS  CBR  CBQ  CBP   174.72   0.0  0
 T58  Var_02    CA   C    OAW  CAY   176.92  30.0  1
 T58  Var_03    CAT  CAS  CB   CA    -54.97  30.0  1
 T58  Var_04    CAT  CAU  N    CA     52.84  30.0  3
 T58  Var_05    CAU  CAT  CAS  CB     55.02  30.0  1
 T58  Var_06    N    CAU  CAT  CAS   -53.89  30.0  1
 T58  Var_07    CAN  CAM  CAL  CAH    56.54  30.0  1
 T58  Var_08    CAN  CAO  CAP  CAH   -56.16  30.0  1
 T58  Var_09    CAO  CAN  CAM  CAL   -54.86  30.0  1
 T58  Var_10    CAP  CAO  CAN  CAM    54.89  30.0  1
 T58  Var_11    CBQ  CBP  OBO  CAB   -68.54  30.0  1
 T58  Var_12    CBR  CBQ  CBP  OBO   132.03  30.0  1
 T58  Var_13    OBN  CBS  CBR  CBQ     2.08  30.0  1
 T58  Var_14    CBD  CBE  OBN  CBS   -36.72  30.0  1
 T58  Var_15    HBQ  CBQ  CBR  CBS    -2.12   0.0  0
 T58  Var_16    CBM  CBL  OBZ  CCA    -1.36  30.0  2
 T58  Var_17    CAZ  CBB  CBC  CBM   123.97  30.0  3
 T58  Var_18    CBJ  CBK  OBX  CBY    -0.91  30.0  2
 T58  Var_19    CAY  CAZ  CBB  CBC   -63.54  30.0  1
 T58  Var_20    CAC  CAD  OBV  CBW   177.95  30.0  2
 T58  Var_21    CAB  CAC  OBT  CBU   -87.20  30.0  2
 T58  Var_22    HCK  CCA  OBZ  CBL  -178.78  30.0  3
 T58  Var_23    HCI  CBY  OBX  CBK  -179.15  30.0  3
 T58  Var_24    HCG  CBW  OBV  CAD  -177.78  30.0  3
 T58  Var_25    HBU  CBU  OBT  CAC   169.33  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
 T58  chir_01  CAY  OAW  CBA  CAZ  negativ
 T58  chir_02  CA   N    CB   C    negativ
 T58  chir_03  CAG  CAF  CAH  CAI  positiv
 T58  chir_04  CAH  CAL  CAG  CAP  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
 T58  plan-1  CAG  0.020
 T58  plan-1  CAF  0.020
 T58  plan-1  CAA  0.020
 T58  plan-1  CAE  0.020
 T58  plan-1  CAD  0.020
 T58  plan-1  OBV  0.020
 T58  plan-1  CAC  0.020
 T58  plan-1  OBT  0.020
 T58  plan-1  CAB  0.020
 T58  plan-1  OBO  0.020
 T58  plan-1  HAA  0.020
 T58  plan-1  HAE  0.020
 T58  plan-2  CAY  0.020
 T58  plan-2  OBN  0.020
 T58  plan-2  CBE  0.020
 T58  plan-2  CBD  0.020
 T58  plan-2  CBA  0.020
 T58  plan-2  CBH  0.020
 T58  plan-2  CBG  0.020
 T58  plan-2  CBF  0.020
 T58  plan-2  HBD  0.020
 T58  plan-2  HBH  0.020
 T58  plan-2  HBG  0.020
 T58  plan-2  HBF  0.020
 T58  plan-3  OBZ  0.020
 T58  plan-3  CBL  0.020
 T58  plan-3  CBM  0.020
 T58  plan-3  CBK  0.020
 T58  plan-3  OBX  0.020
 T58  plan-3  CBJ  0.020
 T58  plan-3  CBI  0.020
 T58  plan-3  CBC  0.020
 T58  plan-3  CBB  0.020
 T58  plan-3  HBM  0.020
 T58  plan-3  HBJ  0.020
 T58  plan-3  HBI  0.020
 T58  plan-4  CA   0.020
 T58  plan-4  CAU  0.020
 T58  plan-4  N    0.020
 T58  plan-4  CAI  0.020
 T58  plan-4  OAJ  0.020
 T58  plan-4  CAG  0.020
 T58  plan-5  OAW  0.020
 T58  plan-5  C    0.020
 T58  plan-5  O    0.020
 T58  plan-5  CA   0.020
 T58  plan-6  CBP  0.020
 T58  plan-6  CBQ  0.020
 T58  plan-6  CBR  0.020
 T58  plan-6  CBS  0.020
 T58  plan-6  HBQ  0.020
 T58  plan-6  HBR  0.020

