# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 20:50:06 2022
#   Inital geometry file: a 253 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cn1cc(CCO[P](O)(=O)Oc2c3[C@H]4C[C@H](c5cc6[C@@H]7C[C@@H](c8ccccc78)c6cc45)c3c(O[P](O)(O)=O)c9[C@H]%10C[C@H](c%11cc%12[C@@H]%13C[C@@H](c%14ccccc%13%14)c%12cc%10%11)c29)nn1
#
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
 TWZ  TWZ  'None                     '  ligand  98  63  .  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_TWZ
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
 TWZ  O1   O  O      0  -0.602  16.7859  16.6247  10.5623
 TWZ  C1   C  C      0   0.415  16.3554  15.7973   9.7410
 TWZ  C2   C  CH2    0  -0.459  17.2470  15.6618   8.4781
 TWZ  N1   N  NR5    0  -0.220  16.7676  14.6859   7.5294
 TWZ  C3   C  CR15   0  -0.080  15.7906  14.8295   6.6198
 TWZ  C4   C  CR5    0   0.161  15.6597  13.5838   6.0550
 TWZ  C5   C  CH2    0  -0.524  14.7473  13.0907   4.9826
 TWZ  C6   C  CH2    0  -0.201  13.7668  14.1340   4.4802
 TWZ  O2   O  O2     0  -0.596  14.4027  15.2734   3.9315
 TWZ  P1   P  P      0   1.367  14.8334  15.3692   2.3559
 TWZ  O3   O  O      0  -0.780  13.9328  14.5090   1.5266
 TWZ  O4   O  OP    -1  -0.776  15.0642  16.8158   2.0746
 TWZ  O5   O  O2     0  -0.646  16.3083  14.5928   2.4319
 TWZ  C7   C  CR6    0   0.205  17.4574  15.1077   1.9123
 TWZ  C8   C  CR6    0   0.059  18.5651  15.2963   2.7252
 TWZ  C9   C  CR6    0   0.019  19.7907  15.7238   2.2161
 TWZ  C10  C  CR6    0   0.253  19.9881  16.0075   0.8669
 TWZ  O6   O  O2     0  -0.660  21.1549  16.4782   0.4121
 TWZ  P2   P  P      0   1.219  22.2920  15.4316  -0.4382
 TWZ  O7   O  OP    -1  -0.868  23.6094  15.9542   0.1075
 TWZ  O8   O  O      0  -0.862  22.0424  15.7405  -1.9095
 TWZ  O9   O  OP    -1  -0.874  21.8827  14.0386   0.0106
 TWZ  C11  C  CR6    0   0.022  18.8588  15.8383   0.0668
 TWZ  C12  C  CR6    0   0.053  17.6255  15.4198   0.5698
 TWZ  C13  C  CH1    0  -0.453  16.6697  15.3612  -0.6170
 TWZ  C14  C  CH2    0  -0.360  17.2256  16.5517  -1.4338
 TWZ  C15  C  CH1    0  -0.424  18.6759  16.0130  -1.4305
 TWZ  C16  C  CR6    0   0.171  18.4129  14.6189  -1.9854
 TWZ  C17  C  CR16   0  -0.453  19.1553  13.7930  -2.8161
 TWZ  C18  C  CR6    0   0.174  18.5649  12.5937  -3.1884
 TWZ  C19  C  CR6    0   0.168  17.3047  12.2178  -2.7193
 TWZ  C20  C  CR16   0  -0.450  16.5870  13.0174  -1.8433
 TWZ  C21  C  CR6    0   0.173  17.1636  14.2285  -1.4967
 TWZ  C22  C  CH1    0  -0.447  16.9826  10.8754  -3.3535
 TWZ  C23  C  CH2    0  -0.370  17.6668  11.0886  -4.7278
 TWZ  C24  C  CH1    0  -0.449  19.0336  11.4751  -4.1067
 TWZ  C25  C  CR6    0   0.185  19.2349  10.2569  -3.2210
 TWZ  C26  C  CR16   0  -0.359  20.3570   9.5455  -2.8587
 TWZ  C27  C  CR16   0  -0.261  20.1961   8.4348  -2.0230
 TWZ  C28  C  CR16   0  -0.263  18.9404   8.0675  -1.5642
 TWZ  C29  C  CR16   0  -0.358  17.8045   8.7993  -1.9270
 TWZ  C30  C  CR6    0   0.184  17.9673   9.8852  -2.7578
 TWZ  C31  C  CH1    0  -0.432  20.7600  15.7464   3.3886
 TWZ  C32  C  CH2    0  -0.362  19.7826  16.1867   4.5065
 TWZ  C33  C  CH1    0  -0.455  18.7708  15.0531   4.2123
 TWZ  C34  C  CR6    0   0.163  19.7141  13.8643   4.3082
 TWZ  C35  C  CR16   0  -0.458  19.5248  12.5669   4.7587
 TWZ  C36  C  CR6    0   0.167  20.6240  11.7239   4.6997
 TWZ  C37  C  CR6    0   0.168  21.8534  12.1517   4.1950
 TWZ  C38  C  CR16   0  -0.450  22.0342  13.4412   3.7177
 TWZ  C39  C  CR6    0   0.171  20.9434  14.2930   3.7992
 TWZ  C40  C  CH1    0  -0.445  22.7915  10.9569   4.2686
 TWZ  C41  C  CH2    0  -0.369  22.2656  10.3154   5.5772
 TWZ  C42  C  CH1    0  -0.445  20.7963  10.2644   5.0887
 TWZ  C43  C  CR6    0   0.183  21.0091   9.5198   3.7815
 TWZ  C44  C  CR16   0  -0.357  20.2367   8.6096   3.0948
 TWZ  C45  C  CR16   0  -0.263  20.7207   8.1139   1.8791
 TWZ  C46  C  CR16   0  -0.263  21.9425   8.5367   1.3781
 TWZ  C47  C  CR16   0  -0.358  22.7193   9.4681   2.0754
 TWZ  C48  C  CR6    0   0.182  22.2417   9.9478   3.2749
 TWZ  N2   N  N      0  -0.335  16.5540  12.7733   6.6635
 TWZ  N3   N  N      0  -0.116  17.2124  13.4470   7.5485
 TWZ  H2   H  HCH2   0   0.272  18.2589  15.3738   8.7634
 TWZ  H3   H  HCH2   0   0.267  17.3179  16.6254   7.9721
 TWZ  H4   H  HCR5   0   0.292  15.2992  15.7704   6.4435
 TWZ  H5   H  HCH2   0   0.251  14.1643  12.2491   5.3676
 TWZ  H6   H  HCH2   0   0.252  15.3324  12.6923   4.1500
 TWZ  H7   H  HCH2   0   0.223  13.1528  14.4884   5.3120
 TWZ  H8   H  HCH2   0   0.233  13.0938  13.6740   3.7530
 TWZ  H12  H  HCH1   0   0.244  15.6066  15.3515  -0.3947
 TWZ  H13  H  HCH2   0   0.236  17.1216  17.5092  -0.9197
 TWZ  H14  H  HCH2   0   0.234  16.7903  16.6255  -2.4329
 TWZ  H15  H  HCH1   0   0.233  19.4465  16.5835  -1.9394
 TWZ  H16  H  HCR6   0   0.231  20.1359  14.0866  -3.1704
 TWZ  H17  H  HCR6   0   0.235  15.6120  12.7263  -1.4690
 TWZ  H18  H  HCH1   0   0.252  15.9358  10.5777  -3.3431
 TWZ  H19  H  HCH2   0   0.246  17.2173  11.8949  -5.3101
 TWZ  H20  H  HCH2   0   0.245  17.7097  10.1809  -5.3328
 TWZ  H21  H  HCH1   0   0.252  19.8516  11.7170  -4.7825
 TWZ  H22  H  HCR6   0   0.245  21.3407   9.8245  -3.2163
 TWZ  H23  H  HCR6   0   0.251  21.0620   7.8523  -1.7350
 TWZ  H24  H  HCR6   0   0.251  18.8364   7.2027  -0.9210
 TWZ  H25  H  HCR6   0   0.245  16.8247   8.5060  -1.5696
 TWZ  H26  H  HCH1   0   0.238  21.6731  16.3209   3.2484
 TWZ  H27  H  HCH2   0   0.236  20.2147  16.1252   5.5076
 TWZ  H28  H  HCH2   0   0.238  19.3693  17.1846   4.3485
 TWZ  H29  H  HCH1   0   0.263  17.8703  15.0040   4.8206
 TWZ  H30  H  HCR6   0   0.246  18.5718  12.2338   5.1527
 TWZ  H31  H  HCR6   0   0.236  22.9860  13.7746   3.3203
 TWZ  H32  H  HCH1   0   0.252  23.8556  11.1729   4.1957
 TWZ  H33  H  HCH2   0   0.244  22.6888   9.3284   5.7741
 TWZ  H34  H  HCH2   0   0.246  22.4036  10.9531   6.4519
 TWZ  H35  H  HCH1   0   0.252  20.0454   9.8528   5.7605
 TWZ  H36  H  HCR6   0   0.244  19.2810   8.2780   3.4824
 TWZ  H37  H  HCR6   0   0.250  20.1347   7.3934   1.3227
 TWZ  H38  H  HCR6   0   0.251  22.3002   8.1401   0.4366
 TWZ  H39  H  HCR6   0   0.245  23.6719   9.7944   1.6759
 TWZ  OXT  O  OC    -1  -0.583  15.3377  15.0933   9.8007

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
 TWZ  C23  C24  single    1.550  0.020  1.550
 TWZ  C23  C22  single    1.550  0.020  1.550
 TWZ  C24  C25  single    1.520  0.020  1.520
 TWZ  C24  C18  single    1.521  0.020  1.521
 TWZ  C22  C30  single    1.518  0.020  1.518
 TWZ  C22  C19  single    1.519  0.020  1.519
 TWZ  C25  C26  aromatic  1.377  0.020  1.377
 TWZ  C25  C30  aromatic  1.400  0.020  1.400
 TWZ  C18  C17  aromatic  1.388  0.020  1.388
 TWZ  C18  C19  aromatic  1.396  0.020  1.396
 TWZ  C26  C27  aromatic  1.399  0.020  1.399
 TWZ  C30  C29  aromatic  1.377  0.020  1.377
 TWZ  C17  C16  aromatic  1.387  0.020  1.387
 TWZ  C19  C20  aromatic  1.386  0.020  1.386
 TWZ  C27  C28  aromatic  1.386  0.020  1.386
 TWZ  C29  C28  aromatic  1.399  0.020  1.399
 TWZ  C16  C21  aromatic  1.397  0.020  1.397
 TWZ  C16  C15  single    1.523  0.020  1.523
 TWZ  C20  C21  aromatic  1.385  0.020  1.385
 TWZ  O8   P2   deloc     1.524  0.020  1.524
 TWZ  C21  C13  single    1.517  0.020  1.517
 TWZ  C15  C14  single    1.547  0.020  1.547
 TWZ  C15  C11  single    1.518  0.020  1.518
 TWZ  C14  C13  single    1.547  0.020  1.547
 TWZ  O9   P2   deloc     1.520  0.020  1.520
 TWZ  C13  C12  single    1.525  0.020  1.525
 TWZ  P2   O7   deloc     1.519  0.020  1.519
 TWZ  P2   O6   single    1.764  0.020  1.764
 TWZ  C11  C12  aromatic  1.396  0.020  1.396
 TWZ  C11  C10  aromatic  1.394  0.020  1.394
 TWZ  O6   C10  single    1.338  0.020  1.338
 TWZ  C12  C7   aromatic  1.389  0.020  1.389
 TWZ  C10  C9   aromatic  1.393  0.020  1.393
 TWZ  C46  C45  aromatic  1.387  0.020  1.387
 TWZ  C46  C47  aromatic  1.399  0.020  1.399
 TWZ  C45  C44  aromatic  1.399  0.020  1.399
 TWZ  C7   O5   single    1.362  0.020  1.362
 TWZ  C7   C8   aromatic  1.387  0.020  1.387
 TWZ  C47  C48  aromatic  1.377  0.020  1.377
 TWZ  C9   C8   aromatic  1.394  0.020  1.394
 TWZ  C9   C31  single    1.521  0.020  1.521
 TWZ  O3   P1   deloc     1.496  0.020  1.496
 TWZ  O5   P1   single    1.669  0.020  1.669
 TWZ  C8   C33  single    1.521  0.020  1.521
 TWZ  O4   P1   deloc     1.492  0.020  1.492
 TWZ  C44  C43  aromatic  1.377  0.020  1.377
 TWZ  P1   O2   single    1.636  0.020  1.636
 TWZ  C48  C43  aromatic  1.400  0.020  1.400
 TWZ  C48  C40  single    1.519  0.020  1.519
 TWZ  C31  C39  single    1.521  0.020  1.521
 TWZ  C31  C32  single    1.549  0.020  1.549
 TWZ  C43  C42  single    1.519  0.020  1.519
 TWZ  C38  C39  aromatic  1.386  0.020  1.386
 TWZ  C38  C37  aromatic  1.387  0.020  1.387
 TWZ  C39  C34  aromatic  1.398  0.020  1.398
 TWZ  C37  C40  single    1.521  0.020  1.521
 TWZ  C37  C36  aromatic  1.396  0.020  1.396
 TWZ  C33  C34  single    1.521  0.020  1.521
 TWZ  C33  C32  single    1.548  0.020  1.548
 TWZ  C40  C41  single    1.549  0.020  1.549
 TWZ  C34  C35  aromatic  1.386  0.020  1.386
 TWZ  O2   C6   single    1.415  0.020  1.415
 TWZ  C36  C35  aromatic  1.386  0.020  1.386
 TWZ  C36  C42  single    1.520  0.020  1.520
 TWZ  C42  C41  single    1.549  0.020  1.549
 TWZ  C6   C5   single    1.517  0.020  1.517
 TWZ  C5   C4   single    1.492  0.020  1.492
 TWZ  C4   C3   aromatic  1.374  0.020  1.374
 TWZ  C4   N2   aromatic  1.352  0.020  1.352
 TWZ  C3   N1   aromatic  1.343  0.020  1.343
 TWZ  N2   N3   aromatic  1.293  0.020  1.293
 TWZ  N1   N3   aromatic  1.316  0.020  1.316
 TWZ  N1   C2   single    1.443  0.020  1.443
 TWZ  C2   C1   single    1.552  0.020  1.552
 TWZ  C1   O1   deloc     1.243  0.020  1.243
 TWZ  C2   H2   single    0.970  0.020  1.090
 TWZ  C2   H3   single    0.970  0.020  1.090
 TWZ  C3   H4   single    0.930  0.020  1.080
 TWZ  C5   H5   single    0.970  0.020  1.090
 TWZ  C5   H6   single    0.970  0.020  1.090
 TWZ  C6   H7   single    0.970  0.020  1.090
 TWZ  C6   H8   single    0.970  0.020  1.090
 TWZ  C13  H12  single    0.970  0.020  1.090
 TWZ  C14  H13  single    0.970  0.020  1.090
 TWZ  C14  H14  single    0.970  0.020  1.090
 TWZ  C15  H15  single    0.970  0.020  1.090
 TWZ  C17  H16  single    0.930  0.020  1.080
 TWZ  C20  H17  single    0.930  0.020  1.080
 TWZ  C22  H18  single    0.970  0.020  1.090
 TWZ  C23  H19  single    0.970  0.020  1.090
 TWZ  C23  H20  single    0.970  0.020  1.090
 TWZ  C24  H21  single    0.970  0.020  1.090
 TWZ  C26  H22  single    0.930  0.020  1.080
 TWZ  C27  H23  single    0.930  0.020  1.080
 TWZ  C28  H24  single    0.930  0.020  1.080
 TWZ  C29  H25  single    0.930  0.020  1.080
 TWZ  C31  H26  single    0.970  0.020  1.090
 TWZ  C32  H27  single    0.970  0.020  1.090
 TWZ  C32  H28  single    0.970  0.020  1.090
 TWZ  C33  H29  single    0.970  0.020  1.090
 TWZ  C35  H30  single    0.930  0.020  1.080
 TWZ  C38  H31  single    0.930  0.020  1.080
 TWZ  C40  H32  single    0.970  0.020  1.090
 TWZ  C41  H33  single    0.970  0.020  1.090
 TWZ  C41  H34  single    0.970  0.020  1.090
 TWZ  C42  H35  single    0.970  0.020  1.090
 TWZ  C44  H36  single    0.930  0.020  1.080
 TWZ  C45  H37  single    0.930  0.020  1.080
 TWZ  C46  H38  single    0.930  0.020  1.080
 TWZ  C47  H39  single    0.930  0.020  1.080
 TWZ  C1   OXT  deloc     1.239  0.020  1.239

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
 TWZ  OXT  C1   C2   117.49  3.000
 TWZ  OXT  C1   O1   129.12  3.000
 TWZ  C2   C1   O1   113.39  3.000
 TWZ  H3   C2   H2   107.13  3.000
 TWZ  H3   C2   N1   108.31  3.000
 TWZ  H2   C2   N1   107.57  3.000
 TWZ  H3   C2   C1   109.74  3.000
 TWZ  H2   C2   C1   110.08  3.000
 TWZ  N1   C2   C1   113.78  3.000
 TWZ  N3   N1   C3   110.88  3.000
 TWZ  N3   N1   C2   120.97  3.000
 TWZ  C3   N1   C2   127.94  3.000
 TWZ  H4   C3   C4   132.99  3.000
 TWZ  H4   C3   N1   122.48  3.000
 TWZ  C4   C3   N1   104.52  3.000
 TWZ  N2   C4   C5   122.01  3.000
 TWZ  N2   C4   C3   107.19  3.000
 TWZ  C5   C4   C3   130.80  3.000
 TWZ  H6   C5   H5   105.85  3.000
 TWZ  H6   C5   C6   110.15  3.000
 TWZ  H5   C5   C6   107.53  3.000
 TWZ  H6   C5   C4   109.92  3.000
 TWZ  H5   C5   C4   109.10  3.000
 TWZ  C6   C5   C4   113.95  3.000
 TWZ  H8   C6   H7   107.29  3.000
 TWZ  H8   C6   O2   110.96  3.000
 TWZ  H7   C6   O2   106.64  3.000
 TWZ  H8   C6   C5   109.21  3.000
 TWZ  H7   C6   C5   109.51  3.000
 TWZ  O2   C6   C5   113.05  3.000
 TWZ  P1   O2   C6   122.59  3.000
 TWZ  O5   P1   O4   108.85  3.000
 TWZ  O4   P1   O3   123.10  3.000
 TWZ  O5   P1   O3   106.84  3.000
 TWZ  O4   P1   O2   106.21  3.000
 TWZ  O5   P1   O2    99.30  3.000
 TWZ  O3   P1   O2   109.98  3.000
 TWZ  C7   O5   P1   123.53  3.000
 TWZ  C12  C7   C8   116.07  3.000
 TWZ  C8   C7   O5   120.10  3.000
 TWZ  C12  C7   O5   123.77  3.000
 TWZ  C33  C8   C9   106.69  3.000
 TWZ  C33  C8   C7   131.26  3.000
 TWZ  C9   C8   C7   121.99  3.000
 TWZ  C31  C9   C10  130.79  3.000
 TWZ  C31  C9   C8   106.45  3.000
 TWZ  C10  C9   C8   122.73  3.000
 TWZ  C11  C10  O6   123.64  3.000
 TWZ  O6   C10  C9   121.64  3.000
 TWZ  C11  C10  C9   114.61  3.000
 TWZ  P2   O6   C10  121.15  3.000
 TWZ  O9   P2   O8   115.26  3.000
 TWZ  O9   P2   O7   116.29  3.000
 TWZ  O8   P2   O7   114.79  3.000
 TWZ  O7   P2   O6   100.48  3.000
 TWZ  O9   P2   O6   103.17  3.000
 TWZ  O8   P2   O6   103.86  3.000
 TWZ  C15  C11  C12  106.46  3.000
 TWZ  C12  C11  C10  123.03  3.000
 TWZ  C15  C11  C10  130.50  3.000
 TWZ  C13  C12  C11  106.55  3.000
 TWZ  C11  C12  C7   121.51  3.000
 TWZ  C13  C12  C7   131.91  3.000
 TWZ  H12  C13  C21  115.52  3.000
 TWZ  H12  C13  C14  117.82  3.000
 TWZ  C21  C13  C14   98.71  3.000
 TWZ  H12  C13  C12  117.04  3.000
 TWZ  C14  C13  C12   98.98  3.000
 TWZ  C21  C13  C12  106.02  3.000
 TWZ  H14  C14  H13  109.48  3.000
 TWZ  H14  C14  C15  113.53  3.000
 TWZ  H13  C14  C15  113.18  3.000
 TWZ  H14  C14  C13  113.06  3.000
 TWZ  H13  C14  C13  113.08  3.000
 TWZ  C15  C14  C13   93.89  3.000
 TWZ  H15  C15  C16  115.65  3.000
 TWZ  H15  C15  C14  118.78  3.000
 TWZ  C16  C15  C14   98.97  3.000
 TWZ  H15  C15  C11  115.93  3.000
 TWZ  C14  C15  C11   98.92  3.000
 TWZ  C16  C15  C11  105.94  3.000
 TWZ  C21  C16  C17  121.45  3.000
 TWZ  C21  C16  C15  106.42  3.000
 TWZ  C17  C16  C15  132.13  3.000
 TWZ  H16  C17  C18  122.11  3.000
 TWZ  H16  C17  C16  121.28  3.000
 TWZ  C18  C17  C16  116.59  3.000
 TWZ  C24  C18  C19  106.43  3.000
 TWZ  C19  C18  C17  121.77  3.000
 TWZ  C24  C18  C17  131.79  3.000
 TWZ  C22  C19  C20  131.58  3.000
 TWZ  C20  C19  C18  121.62  3.000
 TWZ  C22  C19  C18  106.79  3.000
 TWZ  H17  C20  C21  121.51  3.000
 TWZ  H17  C20  C19  121.92  3.000
 TWZ  C21  C20  C19  116.54  3.000
 TWZ  C20  C21  C16  121.94  3.000
 TWZ  C20  C21  C13  131.48  3.000
 TWZ  C16  C21  C13  106.58  3.000
 TWZ  H18  C22  C30  116.21  3.000
 TWZ  H18  C22  C23  118.08  3.000
 TWZ  C30  C22  C23   98.71  3.000
 TWZ  H18  C22  C19  116.20  3.000
 TWZ  C30  C22  C19  105.96  3.000
 TWZ  C23  C22  C19   98.92  3.000
 TWZ  H20  C23  H19  109.56  3.000
 TWZ  H20  C23  C24  113.24  3.000
 TWZ  H19  C23  C24  113.12  3.000
 TWZ  H20  C23  C22  113.22  3.000
 TWZ  H19  C23  C22  113.14  3.000
 TWZ  C24  C23  C22   93.91  3.000
 TWZ  H21  C24  C25  116.14  3.000
 TWZ  H21  C24  C23  117.99  3.000
 TWZ  C25  C24  C23   98.65  3.000
 TWZ  H21  C24  C18  116.29  3.000
 TWZ  C25  C24  C18  106.17  3.000
 TWZ  C23  C24  C18   98.83  3.000
 TWZ  C30  C25  C26  120.91  3.000
 TWZ  C30  C25  C24  106.61  3.000
 TWZ  C26  C25  C24  132.49  3.000
 TWZ  H22  C26  C27  120.40  3.000
 TWZ  H22  C26  C25  121.34  3.000
 TWZ  C27  C26  C25  118.26  3.000
 TWZ  H23  C27  C28  119.59  3.000
 TWZ  H23  C27  C26  119.60  3.000
 TWZ  C28  C27  C26  120.80  3.000
 TWZ  H24  C28  C29  119.59  3.000
 TWZ  H24  C28  C27  119.68  3.000
 TWZ  C29  C28  C27  120.73  3.000
 TWZ  H25  C29  C30  121.30  3.000
 TWZ  H25  C29  C28  120.47  3.000
 TWZ  C30  C29  C28  118.23  3.000
 TWZ  C29  C30  C25  121.07  3.000
 TWZ  C29  C30  C22  132.41  3.000
 TWZ  C25  C30  C22  106.51  3.000
 TWZ  H26  C31  C39  115.98  3.000
 TWZ  H26  C31  C32  118.20  3.000
 TWZ  C39  C31  C32   98.79  3.000
 TWZ  H26  C31  C9   116.31  3.000
 TWZ  C32  C31  C9    99.12  3.000
 TWZ  C39  C31  C9   105.70  3.000
 TWZ  H28  C32  H27  109.51  3.000
 TWZ  H28  C32  C33  113.24  3.000
 TWZ  H27  C32  C33  113.06  3.000
 TWZ  H28  C32  C31  113.23  3.000
 TWZ  H27  C32  C31  113.33  3.000
 TWZ  C33  C32  C31   93.85  3.000
 TWZ  H29  C33  C34  116.29  3.000
 TWZ  H29  C33  C32  117.90  3.000
 TWZ  C34  C33  C32   98.92  3.000
 TWZ  H29  C33  C8   116.24  3.000
 TWZ  C32  C33  C8    99.04  3.000
 TWZ  C34  C33  C8   105.70  3.000
 TWZ  C39  C34  C35  121.70  3.000
 TWZ  C35  C34  C33  131.87  3.000
 TWZ  C39  C34  C33  106.43  3.000
 TWZ  H30  C35  C36  121.72  3.000
 TWZ  H30  C35  C34  121.73  3.000
 TWZ  C36  C35  C34  116.55  3.000
 TWZ  C42  C36  C37  106.67  3.000
 TWZ  C42  C36  C35  131.51  3.000
 TWZ  C37  C36  C35  121.82  3.000
 TWZ  C40  C37  C38  131.81  3.000
 TWZ  C40  C37  C36  106.56  3.000
 TWZ  C38  C37  C36  121.61  3.000
 TWZ  H31  C38  C39  121.57  3.000
 TWZ  H31  C38  C37  121.78  3.000
 TWZ  C39  C38  C37  116.65  3.000
 TWZ  C38  C39  C34  121.66  3.000
 TWZ  C34  C39  C31  106.57  3.000
 TWZ  C38  C39  C31  131.76  3.000
 TWZ  H32  C40  C48  116.22  3.000
 TWZ  H32  C40  C41  118.07  3.000
 TWZ  C48  C40  C41   98.89  3.000
 TWZ  H32  C40  C37  116.36  3.000
 TWZ  C41  C40  C37   99.02  3.000
 TWZ  C48  C40  C37  105.49  3.000
 TWZ  H34  C41  H33  109.55  3.000
 TWZ  H34  C41  C42  113.07  3.000
 TWZ  H33  C41  C42  113.25  3.000
 TWZ  H34  C41  C40  113.09  3.000
 TWZ  H33  C41  C40  113.27  3.000
 TWZ  C42  C41  C40   93.97  3.000
 TWZ  H35  C42  C43  116.26  3.000
 TWZ  H35  C42  C41  118.17  3.000
 TWZ  C43  C42  C41   98.89  3.000
 TWZ  H35  C42  C36  116.29  3.000
 TWZ  C41  C42  C36   99.01  3.000
 TWZ  C43  C42  C36  105.44  3.000
 TWZ  C48  C43  C44  121.03  3.000
 TWZ  C48  C43  C42  106.56  3.000
 TWZ  C44  C43  C42  132.40  3.000
 TWZ  H36  C44  C45  120.50  3.000
 TWZ  H36  C44  C43  121.24  3.000
 TWZ  C45  C44  C43  118.25  3.000
 TWZ  H37  C45  C46  119.62  3.000
 TWZ  H37  C45  C44  119.67  3.000
 TWZ  C46  C45  C44  120.71  3.000
 TWZ  H38  C46  C47  119.61  3.000
 TWZ  H38  C46  C45  119.59  3.000
 TWZ  C47  C46  C45  120.81  3.000
 TWZ  H39  C47  C48  121.41  3.000
 TWZ  H39  C47  C46  120.33  3.000
 TWZ  C48  C47  C46  118.26  3.000
 TWZ  C47  C48  C43  120.94  3.000
 TWZ  C43  C48  C40  106.56  3.000
 TWZ  C47  C48  C40  132.49  3.000
 TWZ  N3   N2   C4   109.43  3.000
 TWZ  N2   N3   N1   107.97  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
 TWZ  CONST_01  N2   C4   C3   N1     0.00   0.0  0
 TWZ  CONST_02  C4   N2   N3   N1     0.00   0.0  0
 TWZ  CONST_03  N3   N2   C4   C3     0.00   0.0  0
 TWZ  CONST_04  N2   N3   N1   C3     0.00   0.0  0
 TWZ  CONST_05  N3   N1   C3   C4     0.00   0.0  0
 TWZ  CONST_06  C10  C11  C12  C7     0.00   0.0  0
 TWZ  CONST_07  C10  C9   C8   C7     0.00   0.0  0
 TWZ  CONST_08  C11  C12  C7   C8     0.00   0.0  0
 TWZ  CONST_09  C11  C10  C9   C8     0.00   0.0  0
 TWZ  CONST_10  C12  C11  C10  C9     0.00   0.0  0
 TWZ  CONST_11  C12  C7   C8   C9     0.00   0.0  0
 TWZ  CONST_12  C19  C18  C17  C16    0.00   0.0  0
 TWZ  CONST_13  C19  C20  C21  C16    0.00   0.0  0
 TWZ  CONST_14  C20  C19  C18  C17    0.00   0.0  0
 TWZ  CONST_15  C20  C21  C16  C17    0.00   0.0  0
 TWZ  CONST_16  C21  C16  C17  C18    0.00   0.0  0
 TWZ  CONST_17  C21  C20  C19  C18    0.00   0.0  0
 TWZ  CONST_18  C28  C27  C26  C25    0.00   0.0  0
 TWZ  CONST_19  C28  C29  C30  C25    0.00   0.0  0
 TWZ  CONST_20  C29  C30  C25  C26    0.00   0.0  0
 TWZ  CONST_21  C29  C28  C27  C26    0.00   0.0  0
 TWZ  CONST_22  C30  C25  C26  C27    0.00   0.0  0
 TWZ  CONST_23  C30  C29  C28  C27    0.00   0.0  0
 TWZ  CONST_24  C37  C38  C39  C34    0.00   0.0  0
 TWZ  CONST_25  C37  C36  C35  C34    0.00   0.0  0
 TWZ  CONST_26  C38  C39  C34  C35    0.00   0.0  0
 TWZ  CONST_27  C38  C37  C36  C35    0.00   0.0  0
 TWZ  CONST_28  C39  C38  C37  C36    0.00   0.0  0
 TWZ  CONST_29  C39  C34  C35  C36    0.00   0.0  0
 TWZ  CONST_30  C46  C45  C44  C43    0.00   0.0  0
 TWZ  CONST_31  C46  C47  C48  C43    0.00   0.0  0
 TWZ  CONST_32  C47  C46  C45  C44    0.00   0.0  0
 TWZ  CONST_33  C47  C48  C43  C44    0.00   0.0  0
 TWZ  CONST_34  C48  C47  C46  C45    0.00   0.0  0
 TWZ  CONST_35  C48  C43  C44  C45    0.00   0.0  0
 TWZ  CONST_36  C4   C3   N1   C2   180.00   0.0  0
 TWZ  CONST_37  N2   N3   N1   C2   180.00   0.0  0
 TWZ  CONST_38  C5   C4   C3   N1   180.00   0.0  0
 TWZ  CONST_39  N3   N2   C4   C5   180.00   0.0  0
 TWZ  CONST_40  C13  C12  C7   O5     0.00   0.0  0
 TWZ  CONST_41  C11  C12  C7   O5   180.00   0.0  0
 TWZ  CONST_42  C9   C8   C7   O5   180.00   0.0  0
 TWZ  CONST_43  C33  C8   C7   O5     0.00   0.0  0
 TWZ  CONST_44  O6   C10  C9   C8   180.00   0.0  0
 TWZ  CONST_45  C15  C11  C10  O6     0.00   0.0  0
 TWZ  CONST_46  C12  C11  C10  O6   180.00   0.0  0
 TWZ  CONST_47  C31  C9   C10  O6     0.00   0.0  0
 TWZ  CONST_48  H17  C20  C21  C13    0.00   0.0  0
 TWZ  CONST_49  H16  C17  C16  C15    0.00   0.0  0
 TWZ  CONST_50  H25  C29  C30  C22    0.00   0.0  0
 TWZ  CONST_51  H22  C26  C25  C24    0.00   0.0  0
 TWZ  CONST_52  H23  C27  C26  C25  180.00   0.0  0
 TWZ  CONST_53  H24  C28  C27  C26  180.00   0.0  0
 TWZ  CONST_54  H31  C38  C39  C31    0.00   0.0  0
 TWZ  CONST_55  H30  C35  C34  C33    0.00   0.0  0
 TWZ  CONST_56  H39  C47  C48  C40    0.00   0.0  0
 TWZ  CONST_57  H36  C44  C43  C42    0.00   0.0  0
 TWZ  CONST_58  H37  C45  C44  C43  180.00   0.0  0
 TWZ  CONST_59  H38  C46  C45  C44  180.00   0.0  0
 TWZ  CONST_60  H4   C3   C4   N2   180.00   0.0  0
 TWZ  Var_01    C3   N1   C2   C1    80.11  30.0  1
 TWZ  Var_02    C6   C5   C4   C3    -2.86  30.0  1
 TWZ  Var_03    C12  C7   O5   P1   -59.79  30.0  3
 TWZ  Var_04    C11  C10  O6   P2   -80.86  30.0  2
 TWZ  Var_05    N1   C2   C1   O1   178.96  30.0  2
 TWZ  Var_06    O2   C6   C5   C4    59.95  30.0  1
 TWZ  Var_07    O8   P2   O6   C10   99.19  30.0  3
 TWZ  Var_08    O3   P1   O2   C6    27.50  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
 TWZ  chir_02  C13  C21  C14  C12  positiv
 TWZ  chir_03  C15  C16  C14  C11  negativ
 TWZ  chir_04  C22  C23  C30  C19  negativ
 TWZ  chir_05  C24  C23  C25  C18  positiv
 TWZ  chir_06  C31  C9   C39  C32  positiv
 TWZ  chir_07  C33  C32  C34  C8   positiv
 TWZ  chir_08  C40  C41  C37  C48  positiv
 TWZ  chir_09  C42  C41  C36  C43  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
 TWZ  plan-1  C2   0.020
 TWZ  plan-1  N1   0.020
 TWZ  plan-1  C3   0.020
 TWZ  plan-1  C4   0.020
 TWZ  plan-1  C5   0.020
 TWZ  plan-1  N2   0.020
 TWZ  plan-1  N3   0.020
 TWZ  plan-1  H4   0.020
 TWZ  plan-2  O5   0.020
 TWZ  plan-2  C7   0.020
 TWZ  plan-2  C8   0.020
 TWZ  plan-2  C9   0.020
 TWZ  plan-2  C10  0.020
 TWZ  plan-2  O6   0.020
 TWZ  plan-2  C11  0.020
 TWZ  plan-2  C12  0.020
 TWZ  plan-2  C13  0.020
 TWZ  plan-2  C15  0.020
 TWZ  plan-2  C31  0.020
 TWZ  plan-2  C33  0.020
 TWZ  plan-3  C13  0.020
 TWZ  plan-3  C15  0.020
 TWZ  plan-3  C16  0.020
 TWZ  plan-3  C17  0.020
 TWZ  plan-3  C18  0.020
 TWZ  plan-3  C19  0.020
 TWZ  plan-3  C20  0.020
 TWZ  plan-3  C21  0.020
 TWZ  plan-3  C22  0.020
 TWZ  plan-3  C24  0.020
 TWZ  plan-3  H16  0.020
 TWZ  plan-3  H17  0.020
 TWZ  plan-4  C22  0.020
 TWZ  plan-4  C24  0.020
 TWZ  plan-4  C25  0.020
 TWZ  plan-4  C26  0.020
 TWZ  plan-4  C27  0.020
 TWZ  plan-4  C28  0.020
 TWZ  plan-4  C29  0.020
 TWZ  plan-4  C30  0.020
 TWZ  plan-4  H22  0.020
 TWZ  plan-4  H23  0.020
 TWZ  plan-4  H24  0.020
 TWZ  plan-4  H25  0.020
 TWZ  plan-5  C31  0.020
 TWZ  plan-5  C33  0.020
 TWZ  plan-5  C34  0.020
 TWZ  plan-5  C35  0.020
 TWZ  plan-5  C36  0.020
 TWZ  plan-5  C37  0.020
 TWZ  plan-5  C38  0.020
 TWZ  plan-5  C39  0.020
 TWZ  plan-5  C40  0.020
 TWZ  plan-5  C42  0.020
 TWZ  plan-5  H30  0.020
 TWZ  plan-5  H31  0.020
 TWZ  plan-6  C40  0.020
 TWZ  plan-6  C42  0.020
 TWZ  plan-6  C43  0.020
 TWZ  plan-6  C44  0.020
 TWZ  plan-6  C45  0.020
 TWZ  plan-6  C46  0.020
 TWZ  plan-6  C47  0.020
 TWZ  plan-6  C48  0.020
 TWZ  plan-6  H36  0.020
 TWZ  plan-6  H37  0.020
 TWZ  plan-6  H38  0.020
 TWZ  plan-6  H39  0.020
 TWZ  plan-7  O1   0.020
 TWZ  plan-7  C1   0.020
 TWZ  plan-7  C2   0.020
 TWZ  plan-7  OXT  0.020

