# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 07:41:02 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: [[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O
#
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
 T5A  T5A  '[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate'  ligand  80  55  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T5A
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
 T5A  N1B   N  NR6    0  -0.567   0.2895   1.8076  -6.7050
 T5A  C6B   C  CR16   0   0.059   1.4266   2.5051  -6.3882
 T5A  C2B   C  CR6    0   0.741   0.3431   0.7124  -7.5355
 T5A  O2B   O  O      0  -0.473  -0.6273   0.0495  -7.8363
 T5A  N3B   N  NR16   0  -0.733   1.5953   0.4224  -8.0126
 T5A  C4B   C  CR6    0   0.559   2.7823   1.0831  -7.7531
 T5A  O4B   O  O      0  -0.456   3.8254   0.7030  -8.2533
 T5A  C5B   C  CR6    0  -0.184   2.6513   2.2165  -6.8606
 T5A  C7B   C  CH3    0  -0.707   3.8706   3.0003  -6.5017
 T5A  C5E   C  CH2    0  -0.155  -3.0729  -0.5216  -5.1284
 T5A  C4E   C  CH1    0   0.013  -2.7884   0.9404  -5.3680
 T5A  O4E   O  O2     0  -0.489  -1.4009   1.1897  -5.2234
 T5A  C1E   C  CH1    0   0.220  -0.9792   2.1997  -6.0937
 T5A  C2E   C  CH2    0  -0.562  -2.1331   2.4909  -7.0589
 T5A  C3E   C  CH1    0   0.025  -3.1647   1.3976  -6.7776
 T5A  O3E   O  OH1    0  -0.669  -4.5005   1.8353  -6.7714
 T5A  PA    P  P      0   1.341  -3.0213  -2.3998  -3.3073
 T5A  O1A   O  OP    -1  -0.795  -2.2049  -3.3134  -4.1669
 T5A  O2A   O  O      0  -0.801  -4.4860  -2.6432  -3.1207
 T5A  O5E   O  O2     0  -0.621  -2.7748  -0.8425  -3.7871
 T5A  O3A   O  O2     0  -0.735  -2.2766  -2.2006  -1.8626
 T5A  PB    P  P      0   1.371  -2.8333  -2.8322  -0.4470
 T5A  O1B   O  O      0  -0.796  -3.0971  -4.2939  -0.6007
 T5A  O2X   O  OP    -1  -0.776  -3.8917  -1.9192   0.1032
 T5A  O3B   O  O2     0  -0.738  -1.4398  -2.5749   0.3790
 T5A  PC    P  P      0   1.385  -0.7190  -3.6903   1.3586
 T5A  O1C   O  O      0  -0.787  -1.6804  -4.0629   2.4520
 T5A  O2C   O  OP    -1  -0.796  -0.0656  -4.7534   0.5374
 T5A  O3C   O  O2     0  -0.723   0.4119  -2.6623   1.9482
 T5A  PD    P  P      0   1.359   1.9678  -3.1297   2.2231
 T5A  O1D   O  OP    -1  -0.799   2.7600  -2.9185   0.9727
 T5A  O2D   O  O      0  -0.815   1.9907  -4.4362   2.9515
 T5A  O3D   O  O2     0  -0.729   2.3229  -1.9104   3.2789
 T5A  PE    P  P      0   1.365   3.4568  -2.1105   4.4472
 T5A  O1E   O  OP    -1  -0.794   2.8184  -2.5959   5.7151
 T5A  O2E   O  O      0  -0.795   4.6482  -2.8073   3.8702
 T5A  O5F   O  O2     0  -0.616   3.8724  -0.5248   4.6199
 T5A  C5F   C  CH2    0  -0.153   3.6992   0.1662   5.8317
 T5A  C4F   C  CH1    0  -0.047   3.1233   1.5488   5.5709
 T5A  O4F   O  O2     0  -0.480   1.9517   1.4750   4.7630
 T5A  C1F   C  CH1    0   0.210   0.7970   1.6497   5.5378
 T5A  C2F   C  CH1    0  -0.066   1.2553   1.6472   6.9980
 T5A  O2F   O  OH1    0  -0.656   0.3864   2.4250   7.7679
 T5A  C3F   C  CH1    0  -0.020   2.6773   2.2076   6.8675
 T5A  O3F   O  OH1    0  -0.669   2.6525   3.5998   6.6909
 T5A  N9A   N  NR5    0  -0.545  -0.1596   0.6270   5.2107
 T5A  C4A   C  CR5    0   0.474  -1.2788   0.8018   4.4452
 T5A  N3A   N  N      0  -0.463  -1.8001   1.9424   3.9992
 T5A  C2A   C  C1     0   0.035  -2.8679   1.7270   3.2480
 T5A  N1A   N  N      0  -0.475  -3.4095   0.5666   2.8947
 T5A  C6A   C  C      0   0.413  -2.8634  -0.5766   3.3379
 T5A  N6A   N  NH2    0  -0.865  -3.3828  -1.7494   2.9507
 T5A  C5A   C  CR5    0  -0.007  -1.7593  -0.4749   4.2025
 T5A  N7A   N  N      0  -0.433  -0.9622  -1.4149   4.8036
 T5A  C8A   C  CR15   0   0.118  -0.0206  -0.7304   5.3727
 T5A  HB6   H  HCR6   0   0.316   1.2761   3.3357  -5.7114
 T5A  HN3   H  HNR6   0   0.425   1.6457  -0.3810  -8.6273
 T5A  HB71  H  HCH3   0   0.247   4.6097   2.3778  -5.9957
 T5A  HB72  H  HCH3   0   0.246   4.3510   3.4163  -7.3881
 T5A  HB73  H  HCH3   0   0.247   3.6198   3.8262  -5.8383
 T5A  HB51  H  HCH2   0   0.211  -4.1308  -0.7005  -5.3572
 T5A  HB52  H  HCH2   0   0.213  -2.4760  -1.1222  -5.8235
 T5A  HB4   H  HCH1   0   0.227  -3.3513   1.5482  -4.6444
 T5A  HB1   H  HCH1   0   0.253  -0.7350   3.1038  -5.5310
 T5A  HB21  H  HCH2   0   0.267  -2.5622   3.4611  -6.8027
 T5A  HB22  H  HCH2   0   0.274  -1.8179   2.5363  -8.1000
 T5A  HB3   H  HCH1   0   0.231  -3.0329   0.5733  -7.4838
 T5A  HB'3  H  HOH1   0   0.457  -4.7887   1.9340  -7.6833
 T5A  HA51  H  HCH2   0   0.211   3.0585  -0.3930   6.5187
 T5A  HA52  H  HCH2   0   0.222   4.6646   0.2931   6.3364
 T5A  HA4   H  HCH1   0   0.257   3.8589   2.1632   5.0431
 T5A  HA1   H  HCH1   0   0.258   0.3121   2.6029   5.3026
 T5A  HC2   H  HCH1   0   0.251   1.3119   0.6194   7.3774
 T5A  HO2   H  HOH1   0   0.469   0.4933   2.1852   8.6937
 T5A  HC3   H  HCH1   0   0.249   3.3117   1.9155   7.7157
 T5A  HA3   H  HOH1   0   0.448   2.0579   3.9715   7.3530
 T5A  HA2   H  H      0   0.242  -3.3616   2.6117   2.8584
 T5A  HA61  H  HNH2   0   0.394  -3.8487  -1.7280   2.0440
 T5A  HA62  H  HNH2   0   0.405  -2.7695  -2.5621   3.0290
 T5A  HA8   H  HCR5   0   0.280   0.8171  -1.1653   5.8973

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
 T5A  N1B  C6B   single    1.371  0.020  1.371
 T5A  N1B  C2B   single    1.375  0.020  1.375
 T5A  N1B  C1E   single    1.462  0.020  1.462
 T5A  C6B  C5B   double    1.344  0.020  1.344
 T5A  C6B  HB6   single    0.930  0.020  1.080
 T5A  C2B  O2B   double    1.213  0.020  1.213
 T5A  C2B  N3B   single    1.371  0.020  1.371
 T5A  N3B  C4B   single    1.383  0.020  1.383
 T5A  N3B  HN3   single    0.860  0.020  1.020
 T5A  C4B  O4B   double    1.218  0.020  1.218
 T5A  C4B  C5B   single    1.449  0.020  1.449
 T5A  C5B  C7B   single    1.493  0.020  1.493
 T5A  C7B  HB71  single    0.970  0.020  1.090
 T5A  C7B  HB72  single    0.970  0.020  1.090
 T5A  C7B  HB73  single    0.970  0.020  1.090
 T5A  C5E  C4E   single    1.509  0.020  1.509
 T5A  C5E  O5E   single    1.411  0.020  1.411
 T5A  C5E  HB51  single    0.970  0.020  1.090
 T5A  C5E  HB52  single    0.970  0.020  1.090
 T5A  C4E  O4E   single    1.417  0.020  1.417
 T5A  C4E  C3E   single    1.529  0.020  1.529
 T5A  C4E  HB4   single    0.970  0.020  1.090
 T5A  O4E  C1E   single    1.398  0.020  1.398
 T5A  C1E  C2E   single    1.532  0.020  1.532
 T5A  C1E  HB1   single    0.970  0.020  1.090
 T5A  C2E  C3E   single    1.529  0.020  1.529
 T5A  C2E  HB21  single    0.970  0.020  1.090
 T5A  C2E  HB22  single    0.970  0.020  1.090
 T5A  C3E  O3E   single    1.406  0.020  1.406
 T5A  C3E  HB3   single    0.970  0.020  1.090
 T5A  O3E  HB'3  single    0.850  0.020  0.980
 T5A  PA   O1A   deloc     1.497  0.020  1.497
 T5A  PA   O2A   deloc     1.497  0.020  1.497
 T5A  PA   O5E   single    1.648  0.020  1.648
 T5A  PA   O3A   single    1.638  0.020  1.638
 T5A  O3A  PB    single    1.647  0.020  1.647
 T5A  PB   O1B   deloc     1.493  0.020  1.493
 T5A  PB   O2X   deloc     1.502  0.020  1.502
 T5A  PB   O3B   single    1.640  0.020  1.640
 T5A  O3B  PC    single    1.650  0.020  1.650
 T5A  PC   O1C   deloc     1.503  0.020  1.503
 T5A  PC   O2C   deloc     1.494  0.020  1.494
 T5A  PC   O3C   single    1.638  0.020  1.638
 T5A  O3C  PD    single    1.648  0.020  1.648
 T5A  PD   O1D   deloc     1.495  0.020  1.495
 T5A  PD   O2D   deloc     1.496  0.020  1.496
 T5A  PD   O3D   single    1.652  0.020  1.652
 T5A  O3D  PE    single    1.640  0.020  1.640
 T5A  PE   O1E   deloc     1.500  0.020  1.500
 T5A  PE   O2E   deloc     1.496  0.020  1.496
 T5A  PE   O5F   single    1.648  0.020  1.648
 T5A  O5F  C5F   single    1.406  0.020  1.406
 T5A  C5F  C4F   single    1.520  0.020  1.520
 T5A  C5F  HA51  single    0.970  0.020  1.090
 T5A  C5F  HA52  single    0.970  0.020  1.090
 T5A  C4F  O4F   single    1.425  0.020  1.425
 T5A  C4F  C3F   single    1.521  0.020  1.521
 T5A  C4F  HA4   single    0.970  0.020  1.090
 T5A  O4F  C1F   single    1.401  0.020  1.401
 T5A  C1F  C2F   single    1.530  0.020  1.530
 T5A  C1F  N9A   single    1.438  0.020  1.438
 T5A  C1F  HA1   single    0.970  0.020  1.090
 T5A  C2F  O2F   single    1.397  0.020  1.397
 T5A  C2F  C3F   single    1.534  0.020  1.534
 T5A  C2F  HC2   single    0.970  0.020  1.090
 T5A  O2F  HO2   single    0.850  0.020  0.980
 T5A  C3F  O3F   single    1.404  0.020  1.404
 T5A  C3F  HC3   single    0.970  0.020  1.090
 T5A  O3F  HA3   single    0.850  0.020  0.980
 T5A  N9A  C4A   aromatic  1.367  0.020  1.367
 T5A  N9A  C8A   aromatic  1.374  0.020  1.374
 T5A  C4A  N3A   aromatic  1.331  0.020  1.331
 T5A  C4A  C5A   aromatic  1.386  0.020  1.386
 T5A  N3A  C2A   aromatic  1.323  0.020  1.323
 T5A  C2A  N1A   aromatic  1.328  0.020  1.328
 T5A  C2A  HA2   single    0.930  0.020  1.080
 T5A  N1A  C6A   aromatic  1.342  0.020  1.342
 T5A  C6A  N6A   single    1.340  0.020  1.340
 T5A  C6A  C5A   aromatic  1.406  0.020  1.406
 T5A  N6A  HA61  single    0.890  0.020  1.040
 T5A  N6A  HA62  single    0.890  0.020  1.040
 T5A  C5A  N7A   aromatic  1.371  0.020  1.371
 T5A  N7A  C8A   aromatic  1.296  0.020  1.296
 T5A  C8A  HA8   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
 T5A  C1E   N1B  C2B   119.99  3.000
 T5A  C1E   N1B  C6B   119.12  3.000
 T5A  C2B   N1B  C6B   120.81  3.000
 T5A  HB6   C6B  C5B   120.76  3.000
 T5A  HB6   C6B  N1B   114.82  3.000
 T5A  C5B   C6B  N1B   124.42  3.000
 T5A  N3B   C2B  O2B   121.92  3.000
 T5A  N3B   C2B  N1B   114.47  3.000
 T5A  O2B   C2B  N1B   123.62  3.000
 T5A  HN3   N3B  C4B   116.75  3.000
 T5A  HN3   N3B  C2B   115.12  3.000
 T5A  C4B   N3B  C2B   128.13  3.000
 T5A  C5B   C4B  O4B   125.08  3.000
 T5A  C5B   C4B  N3B   114.32  3.000
 T5A  O4B   C4B  N3B   120.60  3.000
 T5A  C7B   C5B  C4B   119.01  3.000
 T5A  C7B   C5B  C6B   123.15  3.000
 T5A  C4B   C5B  C6B   117.84  3.000
 T5A  HB73  C7B  HB72  107.90  3.000
 T5A  HB73  C7B  HB71  107.84  3.000
 T5A  HB72  C7B  HB71  107.24  3.000
 T5A  HB73  C7B  C5B   110.89  3.000
 T5A  HB72  C7B  C5B   111.38  3.000
 T5A  HB71  C7B  C5B   111.42  3.000
 T5A  HB52  C5E  HB51  107.68  3.000
 T5A  HB52  C5E  O5E   111.31  3.000
 T5A  HB51  C5E  O5E   111.40  3.000
 T5A  HB52  C5E  C4E   109.13  3.000
 T5A  HB51  C5E  C4E   107.86  3.000
 T5A  O5E   C5E  C4E   109.37  3.000
 T5A  HB4   C4E  C3E   108.38  3.000
 T5A  HB4   C4E  O4E   109.68  3.000
 T5A  C3E   C4E  O4E   106.41  3.000
 T5A  HB4   C4E  C5E   109.54  3.000
 T5A  C3E   C4E  C5E   112.95  3.000
 T5A  O4E   C4E  C5E   109.81  3.000
 T5A  C1E   O4E  C4E   111.03  3.000
 T5A  HB1   C1E  C2E   109.60  3.000
 T5A  HB1   C1E  O4E   110.16  3.000
 T5A  C2E   C1E  O4E   107.59  3.000
 T5A  HB1   C1E  N1B   104.08  3.000
 T5A  C2E   C1E  N1B   116.17  3.000
 T5A  O4E   C1E  N1B   109.16  3.000
 T5A  HB22  C2E  HB21  107.53  3.000
 T5A  HB22  C2E  C3E   113.64  3.000
 T5A  HB21  C2E  C3E   109.09  3.000
 T5A  HB22  C2E  C1E   113.10  3.000
 T5A  HB21  C2E  C1E   108.49  3.000
 T5A  C3E   C2E  C1E   104.85  3.000
 T5A  HB3   C3E  O3E   110.62  3.000
 T5A  HB3   C3E  C2E   109.81  3.000
 T5A  O3E   C3E  C2E   114.79  3.000
 T5A  HB3   C3E  C4E   109.90  3.000
 T5A  O3E   C3E  C4E   108.84  3.000
 T5A  C2E   C3E  C4E   102.55  3.000
 T5A  HB'3  O3E  C3E   108.22  3.000
 T5A  O3A   PA   O5E    94.23  3.000
 T5A  O3A   PA   O2A   110.78  3.000
 T5A  O5E   PA   O2A   109.65  3.000
 T5A  O3A   PA   O1A   109.45  3.000
 T5A  O5E   PA   O1A   109.15  3.000
 T5A  O2A   PA   O1A   120.41  3.000
 T5A  PA    O5E  C5E   117.39  3.000
 T5A  PB    O3A  PA    123.91  3.000
 T5A  O3B   PB   O2X   108.59  3.000
 T5A  O3B   PB   O1B   110.82  3.000
 T5A  O2X   PB   O1B   120.54  3.000
 T5A  O3B   PB   O3A    94.91  3.000
 T5A  O2X   PB   O3A   108.65  3.000
 T5A  O1B   PB   O3A   110.29  3.000
 T5A  PC    O3B  PB    124.33  3.000
 T5A  O3C   PC   O2C   110.03  3.000
 T5A  O3C   PC   O1C   109.59  3.000
 T5A  O2C   PC   O1C   120.22  3.000
 T5A  O3C   PC   O3B    95.22  3.000
 T5A  O2C   PC   O3B   110.23  3.000
 T5A  O1C   PC   O3B   108.67  3.000
 T5A  PD    O3C  PC    122.28  3.000
 T5A  O3D   PD   O2D   109.28  3.000
 T5A  O3D   PD   O1D   108.45  3.000
 T5A  O2D   PD   O1D   121.50  3.000
 T5A  O3D   PD   O3C    95.75  3.000
 T5A  O2D   PD   O3C   110.08  3.000
 T5A  O1D   PD   O3C   108.71  3.000
 T5A  PE    O3D  PD    120.92  3.000
 T5A  O5F   PE   O2E   106.72  3.000
 T5A  O5F   PE   O1E   109.27  3.000
 T5A  O2E   PE   O1E   120.95  3.000
 T5A  O5F   PE   O3D    97.56  3.000
 T5A  O2E   PE   O3D   109.43  3.000
 T5A  O1E   PE   O3D   110.32  3.000
 T5A  C5F   O5F  PE    122.15  3.000
 T5A  HA52  C5F  HA51  106.62  3.000
 T5A  HA52  C5F  C4F   107.89  3.000
 T5A  HA51  C5F  C4F   110.54  3.000
 T5A  HA52  C5F  O5F   110.19  3.000
 T5A  HA51  C5F  O5F   111.25  3.000
 T5A  C4F   C5F  O5F   110.24  3.000
 T5A  HA4   C4F  C3F   111.42  3.000
 T5A  HA4   C4F  O4F   107.96  3.000
 T5A  C3F   C4F  O4F   105.34  3.000
 T5A  HA4   C4F  C5F   109.80  3.000
 T5A  C3F   C4F  C5F   111.02  3.000
 T5A  O4F   C4F  C5F   111.20  3.000
 T5A  C1F   O4F  C4F   110.94  3.000
 T5A  HA1   C1F  N9A   106.00  3.000
 T5A  HA1   C1F  C2F   109.81  3.000
 T5A  N9A   C1F  C2F   114.52  3.000
 T5A  HA1   C1F  O4F   110.77  3.000
 T5A  N9A   C1F  O4F   109.49  3.000
 T5A  C2F   C1F  O4F   106.30  3.000
 T5A  HC2   C2F  C3F   108.90  3.000
 T5A  HC2   C2F  O2F   111.29  3.000
 T5A  C3F   C2F  O2F   114.83  3.000
 T5A  HC2   C2F  C1F   110.30  3.000
 T5A  C3F   C2F  C1F   101.29  3.000
 T5A  O2F   C2F  C1F   109.79  3.000
 T5A  HO2   O2F  C2F   108.80  3.000
 T5A  HC3   C3F  O3F   111.78  3.000
 T5A  HC3   C3F  C2F   111.86  3.000
 T5A  O3F   C3F  C2F   110.89  3.000
 T5A  HC3   C3F  C4F   111.94  3.000
 T5A  O3F   C3F  C4F   109.12  3.000
 T5A  C2F   C3F  C4F   100.73  3.000
 T5A  HA3   O3F  C3F   107.87  3.000
 T5A  C8A   N9A  C4A   105.97  3.000
 T5A  C8A   N9A  C1F   127.48  3.000
 T5A  C4A   N9A  C1F   125.52  3.000
 T5A  C5A   C4A  N3A   126.52  3.000
 T5A  C5A   C4A  N9A   105.31  3.000
 T5A  N3A   C4A  N9A   128.16  3.000
 T5A  C2A   N3A  C4A   111.52  3.000
 T5A  HA2   C2A  N1A   115.53  3.000
 T5A  HA2   C2A  N3A   115.99  3.000
 T5A  N1A   C2A  N3A   128.48  3.000
 T5A  C6A   N1A  C2A   119.36  3.000
 T5A  C5A   C6A  N6A   123.05  3.000
 T5A  C5A   C6A  N1A   117.45  3.000
 T5A  N6A   C6A  N1A   119.50  3.000
 T5A  HA62  N6A  HA61  111.06  3.000
 T5A  HA62  N6A  C6A   116.21  3.000
 T5A  HA61  N6A  C6A   114.57  3.000
 T5A  N7A   C5A  C6A   132.57  3.000
 T5A  N7A   C5A  C4A   110.69  3.000
 T5A  C6A   C5A  C4A   116.53  3.000
 T5A  C8A   N7A  C5A   104.64  3.000
 T5A  HA8   C8A  N7A   124.35  3.000
 T5A  HA8   C8A  N9A   122.25  3.000
 T5A  N7A   C8A  N9A   113.37  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
 T5A  CONST_01  C2A   N3A  C4A  N9A   180.00   0.0  0
 T5A  CONST_02  C6A   C5A  C4A  N9A   180.00   0.0  0
 T5A  CONST_03  N7A   C5A  C4A  N9A     0.00   0.0  0
 T5A  CONST_04  C5A   N7A  C8A  N9A     0.00   0.0  0
 T5A  CONST_05  N7A   C8A  N9A  C4A     0.00   0.0  0
 T5A  CONST_06  N1A   C2A  N3A  C4A     0.00   0.0  0
 T5A  CONST_07  N1A   C6A  C5A  C4A     0.00   0.0  0
 T5A  CONST_08  C8A   N7A  C5A  C4A     0.00   0.0  0
 T5A  CONST_09  C8A   N9A  C4A  N3A   180.00   0.0  0
 T5A  CONST_10  C6A   C5A  C4A  N3A     0.00   0.0  0
 T5A  CONST_11  N7A   C5A  C4A  N3A   180.00   0.0  0
 T5A  CONST_12  C6A   N1A  C2A  N3A     0.00   0.0  0
 T5A  CONST_13  C5A   C4A  N3A  C2A     0.00   0.0  0
 T5A  CONST_14  C5A   C6A  N1A  C2A     0.00   0.0  0
 T5A  CONST_15  N7A   C5A  C6A  N1A   180.00   0.0  0
 T5A  CONST_16  C8A   N7A  C5A  C6A   180.00   0.0  0
 T5A  CONST_17  C8A   N9A  C4A  C5A     0.00   0.0  0
 T5A  CONST_18  N3A   C4A  N9A  C1F     0.00   0.0  0
 T5A  CONST_19  C5A   C4A  N9A  C1F   180.00   0.0  0
 T5A  CONST_20  N7A   C8A  N9A  C1F   180.00   0.0  0
 T5A  CONST_21  C4B   N3B  C2B  N1B     0.00   0.0  0
 T5A  CONST_22  N3B   C2B  N1B  C6B     0.00   0.0  0
 T5A  CONST_23  C5B   C4B  N3B  C2B     0.00   0.0  0
 T5A  CONST_24  C1E   N1B  C2B  N3B   180.00   0.0  0
 T5A  CONST_25  N6A   C6A  C5A  C4A   180.00   0.0  0
 T5A  CONST_26  N6A   C6A  N1A  C2A   180.00   0.0  0
 T5A  CONST_27  N7A   C5A  C6A  N6A     0.00   0.0  0
 T5A  CONST_28  O2B   C2B  N1B  C6B   180.00   0.0  0
 T5A  CONST_29  O4B   C4B  N3B  C2B   180.00   0.0  0
 T5A  CONST_30  C1E   N1B  C2B  O2B     0.00   0.0  0
 T5A  CONST_31  C4B   N3B  C2B  O2B   180.00   0.0  0
 T5A  CONST_32  HA8   C8A  N9A  C1F     0.00   0.0  0
 T5A  CONST_33  HA2   C2A  N3A  C4A   180.00   0.0  0
 T5A  CONST_34  HN3   N3B  C2B  N1B   180.00   0.0  0
 T5A  Var_01    HB71  C7B  C5B  C6B   118.94  30.0  3
 T5A  Var_02    C4F   C5F  O5F  PE   -136.62  30.0  3
 T5A  Var_03    O1A   PA   O5E  C5E    58.13  30.0  1
 T5A  Var_04    O1B   PB   O3A  PA     51.59  30.0  3
 T5A  Var_05    O1C   PC   O3B  PB    -59.56  30.0  3
 T5A  Var_06    O1D   PD   O3C  PC     88.72  30.0  3
 T5A  Var_07    O1E   PE   O3D  PD    -92.25  30.0  3
 T5A  Var_08    HB51  C5E  O5E  PA     60.63  30.0  1

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
 T5A  chir_01  C4E  C5E  O4E  C3E  negativ
 T5A  chir_02  C1E  O4E  N1B  C2E  negativ
 T5A  chir_03  C3E  O3E  C4E  C2E  positiv
 T5A  chir_08  C4F  C5F  O4F  C3F  negativ
 T5A  chir_09  C1F  O4F  N9A  C2F  negativ
 T5A  chir_10  C2F  O2F  C1F  C3F  negativ
 T5A  chir_11  C3F  O3F  C4F  C2F  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
 T5A  plan-1  C6A   0.020
 T5A  plan-1  N6A   0.020
 T5A  plan-1  HA61  0.020
 T5A  plan-1  HA62  0.020
 T5A  plan-2  N1B   0.020
 T5A  plan-2  C6B   0.020
 T5A  plan-2  C2B   0.020
 T5A  plan-2  O2B   0.020
 T5A  plan-2  N3B   0.020
 T5A  plan-2  C4B   0.020
 T5A  plan-2  O4B   0.020
 T5A  plan-2  C5B   0.020
 T5A  plan-2  C7B   0.020
 T5A  plan-2  C1E   0.020
 T5A  plan-2  HB6   0.020
 T5A  plan-2  HN3   0.020
 T5A  plan-3  C1F   0.020
 T5A  plan-3  N9A   0.020
 T5A  plan-3  C4A   0.020
 T5A  plan-3  N3A   0.020
 T5A  plan-3  C2A   0.020
 T5A  plan-3  N1A   0.020
 T5A  plan-3  C6A   0.020
 T5A  plan-3  N6A   0.020
 T5A  plan-3  C5A   0.020
 T5A  plan-3  N7A   0.020
 T5A  plan-3  C8A   0.020
 T5A  plan-3  HA2   0.020
 T5A  plan-3  HA8   0.020

