# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 21:20:05 2020
#   Inital geometry file: a 193 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]methyl-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)C[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N5C=CC(=O)NC5=O)[C@@H](O)[C@H]3O
#
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
 4TC  4TC  '[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methyl-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid'  ligand  76  51  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4TC
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
 4TC  O1G   O  OP    -1  -0.867   1.7327  -4.1143  -3.9766
 4TC  PG    P  P      0   1.263   0.6477  -3.1990  -3.4903
 4TC  O3G   O  O      0  -0.731  -0.0260  -2.2757  -4.4730
 4TC  O3P   O  O2     0  -0.751   1.1633  -2.2643  -2.2175
 4TC  P     P  P      0   1.387   2.3198  -1.1098  -2.2206
 4TC  O5U   O  O2     0  -0.642   2.8213  -1.2602  -0.6624
 4TC  C5U   C  CH2    0  -0.196   3.2287  -2.5197  -0.1760
 4TC  C4U   C  CH1    0  -0.061   3.2408  -2.4791   1.3436
 4TC  O4U   O  O2     0  -0.517   2.0381  -1.8917   1.8531
 4TC  C1U   C  CH1    0   0.118   1.2945  -2.8543   2.5477
 4TC  N1V   N  NR6    0  -0.530  -0.1225  -2.6555   2.2726
 4TC  C2V   C  CR6    0   0.723  -1.0047  -2.5631   3.3281
 4TC  O2V   O  OC     0  -0.415  -0.6688  -2.5623   4.4933
 4TC  N3V   N  NR16   0  -0.752  -2.3222  -2.4526   2.9607
 4TC  C4V   C  CR6    0   0.541  -2.8514  -2.4135   1.6816
 4TC  O4V   O  OC     0  -0.421  -4.0581  -2.3289   1.5171
 4TC  C5V   C  CR16   0  -0.375  -1.8552  -2.4878   0.6497
 4TC  C6V   C  CR16   0   0.043  -0.5611  -2.6274   0.9822
 4TC  C2U   C  CH1    0  -0.007   1.8228  -4.2076   2.0700
 4TC  O2U   O  OH1    0  -0.592   1.5180  -5.2599   2.9215
 4TC  C3U   C  CH1    0  -0.025   3.3053  -3.8896   1.9422
 4TC  O3U   O  OH1    0  -0.687   3.8782  -3.9079   3.2277
 4TC  O2P   O  O      0  -0.764   1.6901   0.2465  -2.2894
 4TC  O1P   O  OP    -1  -0.935   3.4230  -1.4855  -3.1595
 4TC  C3B   C  CH2    0  -0.976  -0.6170  -4.1668  -2.5871
 4TC  PB    P  P      0   1.259   0.0315  -5.6301  -1.7039
 4TC  O1B   O  O      0  -0.734   1.2794  -5.3210  -0.9230
 4TC  O2B   O  OP    -1  -0.961   0.0042  -6.8156  -2.6268
 4TC  O3A   O  O2     0  -0.749  -1.2208  -5.8014  -0.6013
 4TC  PA    P  P      0   1.376  -1.1577  -6.6520   0.7793
 4TC  O2A   O  O      0  -0.783  -0.3882  -7.9201   0.6248
 4TC  O1A   O  OP    -1  -0.913  -0.8721  -5.7262   1.9434
 4TC  O5'   O  O2     0  -0.627  -2.7369  -7.0907   0.8724
 4TC  C5'   C  CH2    0  -0.189  -3.7342  -6.1082   1.0168
 4TC  C4'   C  CH1    0  -0.070  -4.9042  -6.7037   1.7751
 4TC  C3'   C  CH1    0  -0.029  -5.9871  -5.6663   2.0625
 4TC  O3'   O  OH1    0  -0.636  -7.2445  -6.2474   2.3018
 4TC  C2'   C  CH1    0  -0.033  -5.5053  -5.1050   3.3973
 4TC  O2'   O  OH1    0  -0.640  -6.4385  -4.3992   4.1451
 4TC  C1'   C  CH1    0   0.187  -4.9687  -6.3739   4.0796
 4TC  O4'   O  O2     0  -0.489  -4.4828  -7.1893   3.0558
 4TC  N9    N  NR5    0  -0.539  -3.9118  -6.1104   5.0281
 4TC  C8    C  CR15   0   0.145  -2.5919  -5.8421   4.7643
 4TC  N7    N  N      0  -0.373  -1.8965  -5.6103   5.8394
 4TC  C5    C  CR56   0   0.051  -2.7971  -5.7209   6.8649
 4TC  C6    C  CR6    0   0.407  -2.6791  -5.5857   8.2596
 4TC  N6    N  NH2    0  -0.863  -1.5287  -5.2657   8.8575
 4TC  N1    N  N      0  -0.416  -3.7737  -5.7753   9.0045
 4TC  C2    C  CR16   0   0.030  -4.9209  -6.0799   8.4017
 4TC  N3    N  N      0  -0.456  -5.1579  -6.2249   7.1102
 4TC  C4    C  CR56   0   0.446  -4.0587  -6.0337   6.3824
 4TC  H3B1  H  HCH2   0   0.215  -1.1563  -3.5027  -1.9119
 4TC  H3B2  H  HCH2   0   0.307  -1.3501  -4.5121  -3.3207
 4TC  H5U1  H  HCH2   0   0.244   2.5635  -3.3122  -0.5318
 4TC  H5U2  H  HCH2   0   0.270   4.2430  -2.7689  -0.5136
 4TC  H4U   H  HCH1   0   0.259   4.0814  -1.8656   1.6870
 4TC  H3U   H  HCH1   0   0.275   3.8192  -4.5849   1.2651
 4TC  H1U   H  HCH1   0   0.264   1.4141  -2.7516   3.6276
 4TC  H2U   H  HCH1   0   0.242   1.4431  -4.4078   1.0607
 4TC  H6V   H  HCR6   0   0.331   0.2036  -2.7028   0.2212
 4TC  H3V   H  HNR6   0   0.414  -2.9743  -2.3699   3.7304
 4TC  H5V   H  HCR6   0   0.253  -2.1627  -2.4606  -0.3831
 4TC  HA    H  HOH1   0   0.418   0.6130  -5.5464   2.6411
 4TC  HB    H  HOH1   0   0.448   4.8030  -3.6543   3.1502
 4TC  H5'1  H  HCH2   0   0.264  -3.3560  -5.2258   1.5434
 4TC  H5'2  H  HCH2   0   0.268  -4.0882  -5.7682   0.0370
 4TC  H4'   H  HCH1   0   0.288  -5.3054  -7.5515   1.2105
 4TC  H3'   H  HCH1   0   0.256  -6.0346  -4.8950   1.2845
 4TC  HC    H  HOH1   0   0.463  -7.6308  -6.5226   1.4647
 4TC  H2'   H  HCH1   0   0.258  -4.6726  -4.4211   3.2094
 4TC  HD    H  HOH1   0   0.446  -7.2562  -4.9095   4.1777
 4TC  H1'   H  HCH1   0   0.244  -5.7648  -6.8713   4.6464
 4TC  H8    H  HCR5   0   0.282  -2.1869  -5.8522   3.7597
 4TC  H6N1  H  HNH2   0   0.405  -0.6770  -5.1901   8.3295
 4TC  H6N2  H  HNH2   0   0.410  -1.4668  -5.2576   9.8609
 4TC  H2    H  HCR6   0   0.241  -5.7684  -6.2268   9.0630

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
 4TC  O1G  PG    deloc     1.501  0.020  1.501
 4TC  PG   O3G   deloc     1.507  0.020  1.507
 4TC  PG   O3P   single    1.661  0.020  1.661
 4TC  PG   C3B   single    1.831  0.020  1.831
 4TC  O3P  P     single    1.634  0.020  1.634
 4TC  P    O5U   single    1.644  0.020  1.644
 4TC  P    O2P   deloc     1.497  0.020  1.497
 4TC  P    O1P   deloc     1.497  0.020  1.497
 4TC  O5U  C5U   single    1.410  0.020  1.410
 4TC  C5U  C4U   single    1.520  0.020  1.520
 4TC  C5U  H5U1  single    0.970  0.020  1.090
 4TC  C5U  H5U2  single    0.970  0.020  1.090
 4TC  C4U  O4U   single    1.432  0.020  1.432
 4TC  C4U  C3U   single    1.534  0.020  1.534
 4TC  C4U  H4U   single    0.970  0.020  1.090
 4TC  O4U  C1U   single    1.401  0.020  1.401
 4TC  C1U  N1V   single    1.457  0.020  1.457
 4TC  C1U  C2U   single    1.529  0.020  1.529
 4TC  C1U  H1U   single    0.970  0.020  1.090
 4TC  N1V  C2V   aromatic  1.379  0.020  1.379
 4TC  N1V  C6V   aromatic  1.363  0.020  1.363
 4TC  C2V  O2V   double    1.213  0.020  1.213
 4TC  C2V  N3V   aromatic  1.372  0.020  1.372
 4TC  N3V  C4V   aromatic  1.385  0.020  1.385
 4TC  N3V  H3V   single    0.860  0.020  1.020
 4TC  C4V  O4V   double    1.221  0.020  1.221
 4TC  C4V  C5V   aromatic  1.436  0.020  1.436
 4TC  C5V  C6V   aromatic  1.343  0.020  1.343
 4TC  C5V  H5V   single    0.930  0.020  1.080
 4TC  C6V  H6V   single    0.930  0.020  1.080
 4TC  C2U  O2U   single    1.388  0.020  1.388
 4TC  C2U  C3U   single    1.522  0.020  1.522
 4TC  C2U  H2U   single    0.970  0.020  1.090
 4TC  O2U  HA    single    0.850  0.020  0.980
 4TC  C3U  O3U   single    1.407  0.020  1.407
 4TC  C3U  H3U   single    0.970  0.020  1.090
 4TC  O3U  HB    single    0.850  0.020  0.980
 4TC  C3B  PB    single    1.828  0.020  1.828
 4TC  C3B  H3B1  single    0.970  0.020  1.090
 4TC  C3B  H3B2  single    0.970  0.020  1.090
 4TC  PB   O1B   deloc     1.504  0.020  1.504
 4TC  PB   O2B   deloc     1.503  0.020  1.503
 4TC  PB   O3A   single    1.677  0.020  1.677
 4TC  O3A  PA    single    1.623  0.020  1.623
 4TC  PA   O2A   deloc     1.491  0.020  1.491
 4TC  PA   O1A   deloc     1.515  0.020  1.515
 4TC  PA   O5'   single    1.642  0.020  1.642
 4TC  O5'  C5'   single    1.407  0.020  1.407
 4TC  C5'  C4'   single    1.516  0.020  1.516
 4TC  C5'  H5'1  single    0.970  0.020  1.090
 4TC  C5'  H5'2  single    0.970  0.020  1.090
 4TC  C4'  C3'   single    1.527  0.020  1.527
 4TC  C4'  O4'   single    1.433  0.020  1.433
 4TC  C4'  H4'   single    0.970  0.020  1.090
 4TC  C3'  O3'   single    1.406  0.020  1.406
 4TC  C3'  C2'   single    1.526  0.020  1.526
 4TC  C3'  H3'   single    0.970  0.020  1.090
 4TC  O3'  HC    single    0.850  0.020  0.980
 4TC  C2'  O2'   single    1.389  0.020  1.389
 4TC  C2'  C1'   single    1.537  0.020  1.537
 4TC  C2'  H2'   single    0.970  0.020  1.090
 4TC  O2'  HD    single    0.850  0.020  0.980
 4TC  C1'  O4'   single    1.396  0.020  1.396
 4TC  C1'  N9    single    1.444  0.020  1.444
 4TC  C1'  H1'   single    0.970  0.020  1.090
 4TC  N9   C8    aromatic  1.372  0.020  1.372
 4TC  N9   C4    aromatic  1.364  0.020  1.364
 4TC  C8   N7    aromatic  1.301  0.020  1.301
 4TC  C8   H8    single    0.930  0.020  1.080
 4TC  N7   C5    aromatic  1.369  0.020  1.369
 4TC  C5   C6    aromatic  1.406  0.020  1.406
 4TC  C5   C4    aromatic  1.386  0.020  1.386
 4TC  C6   N6    single    1.335  0.020  1.335
 4TC  C6   N1    aromatic  1.338  0.020  1.338
 4TC  N6   H6N1  single    0.860  0.020  1.020
 4TC  N6   H6N2  single    0.860  0.020  1.020
 4TC  N1   C2    aromatic  1.331  0.020  1.331
 4TC  C2   N3    aromatic  1.321  0.020  1.321
 4TC  C2   H2    single    0.930  0.020  1.080
 4TC  N3   C4    aromatic  1.332  0.020  1.332

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
 4TC  C3B   PG   O3P    97.69  3.000
 4TC  C3B   PG   O3G   109.68  3.000
 4TC  O3P   PG   O3G   107.07  3.000
 4TC  C3B   PG   O1G   109.69  3.000
 4TC  O3P   PG   O1G   111.54  3.000
 4TC  O3G   PG   O1G   119.05  3.000
 4TC  P     O3P  PG    128.00  3.000
 4TC  O1P   P    O2P   120.58  3.000
 4TC  O1P   P    O5U   110.30  3.000
 4TC  O2P   P    O5U   104.76  3.000
 4TC  O1P   P    O3P   110.22  3.000
 4TC  O2P   P    O3P   110.03  3.000
 4TC  O5U   P    O3P    98.59  3.000
 4TC  C5U   O5U  P     119.79  3.000
 4TC  H5U2  C5U  H5U1  107.30  3.000
 4TC  H5U2  C5U  C4U   107.83  3.000
 4TC  H5U1  C5U  C4U   110.44  3.000
 4TC  H5U2  C5U  O5U   111.33  3.000
 4TC  H5U1  C5U  O5U   111.04  3.000
 4TC  C4U   C5U  O5U   108.86  3.000
 4TC  H4U   C4U  C3U   111.12  3.000
 4TC  H4U   C4U  O4U   107.64  3.000
 4TC  C3U   C4U  O4U   105.88  3.000
 4TC  H4U   C4U  C5U   109.53  3.000
 4TC  C3U   C4U  C5U   111.47  3.000
 4TC  O4U   C4U  C5U   111.10  3.000
 4TC  C1U   O4U  C4U   109.90  3.000
 4TC  H1U   C1U  C2U   110.76  3.000
 4TC  H1U   C1U  N1V   106.29  3.000
 4TC  C2U   C1U  N1V   113.44  3.000
 4TC  H1U   C1U  O4U   111.58  3.000
 4TC  C2U   C1U  O4U   105.66  3.000
 4TC  N1V   C1U  O4U   109.20  3.000
 4TC  C6V   N1V  C2V   121.16  3.000
 4TC  C6V   N1V  C1U   119.63  3.000
 4TC  C2V   N1V  C1U   119.14  3.000
 4TC  N3V   C2V  O2V   121.54  3.000
 4TC  N3V   C2V  N1V   114.51  3.000
 4TC  O2V   C2V  N1V   123.94  3.000
 4TC  H3V   N3V  C4V   116.99  3.000
 4TC  H3V   N3V  C2V   114.94  3.000
 4TC  C4V   N3V  C2V   128.06  3.000
 4TC  C5V   C4V  O4V   126.32  3.000
 4TC  C5V   C4V  N3V   113.40  3.000
 4TC  O4V   C4V  N3V   120.28  3.000
 4TC  H5V   C5V  C6V   120.97  3.000
 4TC  H5V   C5V  C4V   119.29  3.000
 4TC  C6V   C5V  C4V   119.72  3.000
 4TC  H6V   C6V  C5V   120.95  3.000
 4TC  H6V   C6V  N1V   115.92  3.000
 4TC  C5V   C6V  N1V   123.12  3.000
 4TC  H2U   C2U  C3U   107.35  3.000
 4TC  H2U   C2U  O2U   110.50  3.000
 4TC  C3U   C2U  O2U   115.10  3.000
 4TC  H2U   C2U  C1U   109.22  3.000
 4TC  C3U   C2U  C1U   100.24  3.000
 4TC  O2U   C2U  C1U   113.80  3.000
 4TC  HA    O2U  C2U   104.27  3.000
 4TC  H3U   C3U  O3U   111.37  3.000
 4TC  H3U   C3U  C2U   112.05  3.000
 4TC  O3U   C3U  C2U   108.49  3.000
 4TC  H3U   C3U  C4U   111.18  3.000
 4TC  O3U   C3U  C4U   112.68  3.000
 4TC  C2U   C3U  C4U   100.61  3.000
 4TC  HB    O3U  C3U   108.31  3.000
 4TC  H3B2  C3B  H3B1  106.04  3.000
 4TC  H3B2  C3B  PB    108.01  3.000
 4TC  H3B1  C3B  PB    111.34  3.000
 4TC  H3B2  C3B  PG    107.41  3.000
 4TC  H3B1  C3B  PG    108.99  3.000
 4TC  PB    C3B  PG    114.61  3.000
 4TC  O3A   PB   O2B   108.04  3.000
 4TC  O3A   PB   O1B   107.40  3.000
 4TC  O2B   PB   O1B   119.74  3.000
 4TC  O3A   PB   C3B    97.73  3.000
 4TC  O2B   PB   C3B   109.17  3.000
 4TC  O1B   PB   C3B   112.37  3.000
 4TC  PA    O3A  PB    125.72  3.000
 4TC  O5'   PA   O1A   107.53  3.000
 4TC  O5'   PA   O2A   105.96  3.000
 4TC  O1A   PA   O2A   120.14  3.000
 4TC  O5'   PA   O3A    98.68  3.000
 4TC  O1A   PA   O3A   109.93  3.000
 4TC  O2A   PA   O3A   112.19  3.000
 4TC  C5'   O5'  PA    120.06  3.000
 4TC  H5'2  C5'  H5'1  106.95  3.000
 4TC  H5'2  C5'  C4'   108.64  3.000
 4TC  H5'1  C5'  C4'   110.03  3.000
 4TC  H5'2  C5'  O5'   110.72  3.000
 4TC  H5'1  C5'  O5'   111.54  3.000
 4TC  C4'   C5'  O5'   108.90  3.000
 4TC  H4'   C4'  O4'   107.83  3.000
 4TC  H4'   C4'  C3'   111.31  3.000
 4TC  O4'   C4'  C3'   105.70  3.000
 4TC  H4'   C4'  C5'   109.21  3.000
 4TC  O4'   C4'  C5'   110.68  3.000
 4TC  C3'   C4'  C5'   112.00  3.000
 4TC  H3'   C3'  C2'   112.06  3.000
 4TC  H3'   C3'  O3'   111.89  3.000
 4TC  C2'   C3'  O3'   106.60  3.000
 4TC  H3'   C3'  C4'   112.03  3.000
 4TC  C2'   C3'  C4'   100.99  3.000
 4TC  O3'   C3'  C4'   112.68  3.000
 4TC  HC    O3'  C3'   109.23  3.000
 4TC  H2'   C2'  C1'   109.06  3.000
 4TC  H2'   C2'  O2'   106.64  3.000
 4TC  C1'   C2'  O2'   114.52  3.000
 4TC  H2'   C2'  C3'   108.67  3.000
 4TC  C1'   C2'  C3'   101.24  3.000
 4TC  O2'   C2'  C3'   116.47  3.000
 4TC  HD    O2'  C2'   108.61  3.000
 4TC  H1'   C1'  N9    105.94  3.000
 4TC  H1'   C1'  O4'   111.52  3.000
 4TC  N9    C1'  O4'   109.48  3.000
 4TC  H1'   C1'  C2'   110.51  3.000
 4TC  N9    C1'  C2'   113.35  3.000
 4TC  O4'   C1'  C2'   106.14  3.000
 4TC  C1'   O4'  C4'   110.80  3.000
 4TC  C4    N9   C8    106.47  3.000
 4TC  C4    N9   C1'   125.68  3.000
 4TC  C8    N9   C1'   127.81  3.000
 4TC  H8    C8   N7    124.62  3.000
 4TC  H8    C8   N9    122.41  3.000
 4TC  N7    C8   N9    112.95  3.000
 4TC  C5    N7   C8    104.65  3.000
 4TC  C4    C5   C6    116.31  3.000
 4TC  C4    C5   N7    110.86  3.000
 4TC  C6    C5   N7    132.83  3.000
 4TC  N1    C6   N6    119.32  3.000
 4TC  N1    C6   C5    118.04  3.000
 4TC  N6    C6   C5    122.65  3.000
 4TC  H6N2  N6   H6N1  118.14  3.000
 4TC  H6N2  N6   C6    120.12  3.000
 4TC  H6N1  N6   C6    120.86  3.000
 4TC  C2    N1   C6    119.04  3.000
 4TC  H2    C2   N3    116.16  3.000
 4TC  H2    C2   N1    115.35  3.000
 4TC  N3    C2   N1    128.50  3.000
 4TC  C4    N3   C2    111.73  3.000
 4TC  N3    C4   C5    126.38  3.000
 4TC  N3    C4   N9    128.54  3.000
 4TC  C5    C4   N9    105.07  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
 4TC  CONST_01  C4V   N3V  C2V  N1V     0.00   0.0  0
 4TC  CONST_02  C4V   C5V  C6V  N1V     0.00   0.0  0
 4TC  CONST_03  C5V   C6V  N1V  C2V     0.00   0.0  0
 4TC  CONST_04  C5V   C4V  N3V  C2V     0.00   0.0  0
 4TC  CONST_05  C6V   N1V  C2V  N3V     0.00   0.0  0
 4TC  CONST_06  C6V   C5V  C4V  N3V     0.00   0.0  0
 4TC  CONST_07  C5    N7   C8   N9      0.00   0.0  0
 4TC  CONST_08  N7    C5   C4   N9      0.00   0.0  0
 4TC  CONST_09  C6    C5   C4   N9    180.00   0.0  0
 4TC  CONST_10  C2    N3   C4   N9    180.00   0.0  0
 4TC  CONST_11  C5    C4   N9   C8      0.00   0.0  0
 4TC  CONST_12  N3    C4   N9   C8    180.00   0.0  0
 4TC  CONST_13  C6    C5   N7   C8    180.00   0.0  0
 4TC  CONST_14  C4    C5   N7   C8      0.00   0.0  0
 4TC  CONST_15  C4    N9   C8   N7      0.00   0.0  0
 4TC  CONST_16  N1    C6   C5   N7    180.00   0.0  0
 4TC  CONST_17  N3    C4   C5   N7    180.00   0.0  0
 4TC  CONST_18  C2    N1   C6   C5      0.00   0.0  0
 4TC  CONST_19  C2    N3   C4   C5      0.00   0.0  0
 4TC  CONST_20  N3    C4   C5   C6      0.00   0.0  0
 4TC  CONST_21  N3    C2   N1   C6      0.00   0.0  0
 4TC  CONST_22  C4    C5   C6   N1      0.00   0.0  0
 4TC  CONST_23  C4    N3   C2   N1      0.00   0.0  0
 4TC  CONST_24  N3V   C2V  N1V  C1U   180.00   0.0  0
 4TC  CONST_25  C5V   C6V  N1V  C1U   180.00   0.0  0
 4TC  CONST_26  N7    C8   N9   C1'   180.00   0.0  0
 4TC  CONST_27  C5    C4   N9   C1'   180.00   0.0  0
 4TC  CONST_28  N3    C4   N9   C1'     0.00   0.0  0
 4TC  CONST_29  O2V   C2V  N1V  C1U     0.00   0.0  0
 4TC  CONST_30  O4V   C4V  N3V  C2V   180.00   0.0  0
 4TC  CONST_31  C6V   N1V  C2V  O2V   180.00   0.0  0
 4TC  CONST_32  C4V   N3V  C2V  O2V   180.00   0.0  0
 4TC  CONST_33  C6V   C5V  C4V  O4V   180.00   0.0  0
 4TC  CONST_34  N6    C6   C5   N7      0.00   0.0  0
 4TC  CONST_35  C4    C5   C6   N6    180.00   0.0  0
 4TC  CONST_36  C2    N1   C6   N6    180.00   0.0  0
 4TC  CONST_37  H6V   C6V  N1V  C1U     0.00   0.0  0
 4TC  CONST_38  H3V   N3V  C2V  N1V   180.00   0.0  0
 4TC  CONST_39  H5V   C5V  C6V  N1V   180.00   0.0  0
 4TC  CONST_40  H8    C8   N9   C1'     0.00   0.0  0
 4TC  CONST_41  H2    C2   N1   C6    180.00   0.0  0
 4TC  CONST_42  H6N1  N6   C6   C5      0.00   0.0  0
 4TC  CONST_43  H6N2  N6   C6   C5    180.00   0.0  0
 4TC  Var_01    C4U   C5U  O5U  P    -163.38  30.0  3
 4TC  Var_02    C4'   C5'  O5'  PA   -150.61  30.0  3
 4TC  Var_03    PB    C3B  PG   O1G    31.67  30.0  3
 4TC  Var_04    O5U   P    O3P  PG   -150.41  30.0  3
 4TC  Var_05    O1B   PB   C3B  PG     45.99  30.0  3
 4TC  Var_06    C3B   PG   O3P  P     179.96  30.0  1
 4TC  Var_07    O2A   PA   O3A  PB    -38.68  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
 4TC  chir_03  C4U  C5U  O4U  C3U  negativ
 4TC  chir_04  C1U  O4U  N1V  C2U  negativ
 4TC  chir_05  C2U  O2U  C1U  C3U  negativ
 4TC  chir_06  C3U  O3U  C4U  C2U  positiv
 4TC  chir_09  C4'  C5'  C3'  O4'  positiv
 4TC  chir_10  C3'  O3'  C2'  C4'  negativ
 4TC  chir_11  C2'  O2'  C1'  C3'  negativ
 4TC  chir_12  C1'  O4'  N9   C2'  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
 4TC  plan-1  C1U   0.020
 4TC  plan-1  N1V   0.020
 4TC  plan-1  C2V   0.020
 4TC  plan-1  O2V   0.020
 4TC  plan-1  N3V   0.020
 4TC  plan-1  C4V   0.020
 4TC  plan-1  O4V   0.020
 4TC  plan-1  C5V   0.020
 4TC  plan-1  C6V   0.020
 4TC  plan-1  H6V   0.020
 4TC  plan-1  H3V   0.020
 4TC  plan-1  H5V   0.020
 4TC  plan-2  C1'   0.020
 4TC  plan-2  N9    0.020
 4TC  plan-2  C8    0.020
 4TC  plan-2  N7    0.020
 4TC  plan-2  C5    0.020
 4TC  plan-2  C6    0.020
 4TC  plan-2  N6    0.020
 4TC  plan-2  N1    0.020
 4TC  plan-2  C2    0.020
 4TC  plan-2  N3    0.020
 4TC  plan-2  C4    0.020
 4TC  plan-2  H8    0.020
 4TC  plan-2  H2    0.020
 4TC  plan-3  C6    0.020
 4TC  plan-3  N6    0.020
 4TC  plan-3  H6N1  0.020
 4TC  plan-3  H6N2  0.020

