# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 15:54:13 2020
#   Inital geometry file: a 240 line input string
#   Ligand name: (2R)-2-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}pentanedioic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=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
 UAG  UAG  '(2R)-2-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoyl]amino}propanoyl]amino}pentanedioic acid (non-preferred name)'  ligand  97  58  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UAG
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
 UAG  C6    C  C1     0   0.091  -3.4709   2.8477   0.3196
 UAG  C5    C  C1     0  -0.516  -2.8101   3.8842   0.8645
 UAG  C4    C  C      0   0.569  -1.4716   4.1755   0.4368
 UAG  O4    O  O      0  -0.477  -0.7500   5.0641   0.8582
 UAG  N3    N  NH1    0  -0.753  -1.0210   3.3244  -0.5612
 UAG  C2    C  C      0   0.754  -1.6917   2.2854  -1.1634
 UAG  O2    O  O      0  -0.462  -1.1922   1.6594  -2.0709
 UAG  N1    N  NT     0  -0.569  -2.9588   2.0568  -0.6674
 UAG  C1B   C  CH1    0   0.236  -3.7373   0.9072  -1.1154
 UAG  C2B   C  CH1    0  -0.057  -4.1302   0.9112  -2.5931
 UAG  O2'   O  OH1    0  -0.659  -5.2731   1.7010  -2.7737
 UAG  C3B   C  CH1    0  -0.034  -4.3514  -0.5860  -2.8306
 UAG  O3B   O  OH1    0  -0.672  -5.6009  -0.9911  -2.3311
 UAG  C4B   C  CH1    0  -0.031  -3.2500  -1.1932  -1.9670
 UAG  O4B   O  O2     0  -0.458  -3.0495  -0.2811  -0.8898
 UAG  C5B   C  CH2    0  -0.136  -1.9798  -1.4359  -2.7587
 UAG  O5B   O  O2     0  -0.599  -0.9723  -1.9237  -1.8996
 UAG  PA    P  P      0   1.342   0.1672  -2.8837  -2.5882
 UAG  O1A   O  O      0  -0.804  -0.3172  -4.3012  -2.5893
 UAG  O2A   O  OP    -1  -0.807   0.6531  -2.2501  -3.8554
 UAG  O3A   O  O2     0  -0.730   1.2617  -2.6676  -1.3774
 UAG  PB    P  P      0   1.366   2.6334  -3.5537  -1.2238
 UAG  O1B   O  O      0  -0.783   2.9298  -4.2509  -2.5111
 UAG  O2B   O  OP    -1  -0.776   2.5909  -4.2895   0.0780
 UAG  C1'   C  CH1    0   0.290   4.4666  -2.0341   0.0353
 UAG  O1'   O  O2     0  -0.638   3.6911  -2.2872  -1.1018
 UAG  C2'   C  CH1    0  -0.156   3.9418  -0.7761   0.7490
 UAG  N2'   N  NH1    0  -0.641   2.5302  -0.9247   1.0104
 UAG  C7'   C  C      0   0.534   2.0634  -1.6008   2.0890
 UAG  O7'   O  O      0  -0.497   2.7646  -1.8745   3.0506
 UAG  C8'   C  CH3    0  -0.808   0.6206  -2.0174   1.9995
 UAG  C3'   C  CH1    0   0.011   4.2395   0.4774  -0.0690
 UAG  O3'   O  O2     0  -0.495   4.0417   1.6733   0.6505
 UAG  C4'   C  CH1    0   0.027   5.7100   0.4984  -0.4820
 UAG  O4'   O  OH1    0  -0.670   5.9729   1.5643  -1.3582
 UAG  C5'   C  CH1    0  -0.018   6.0949  -0.8036  -1.1788
 UAG  O5'   O  O2     0  -0.494   5.8022  -1.8965  -0.3255
 UAG  C6'   C  CH2    0  -0.160   7.5762  -0.8577  -1.4888
 UAG  O6'   O  OH1    0  -0.671   7.8467  -2.0426  -2.2000
 UAG  C18   C  CH1    0  -0.071   2.7382   2.1808   0.7562
 UAG  C20   C  CH3    0  -0.683   2.7977   3.6924   0.5775
 UAG  C19   C  C      0   0.556   2.1584   1.8540   2.1338
 UAG  O18   O  O      0  -0.494   2.8653   1.7593   3.1233
 UAG  N4    N  NH1    0  -0.645   0.8239   1.7626   2.1530
 UAG  C21   C  CH1    0  -0.196   0.0391   1.4808   3.3284
 UAG  C23   C  CH3    0  -0.645  -0.3662   2.7528   4.0723
 UAG  C22   C  C      0   0.561  -1.1950   0.7122   2.8483
 UAG  O19   O  O      0  -0.459  -1.5465   0.7859   1.6810
 UAG  N5    N  NH1    0  -0.630  -1.8174  -0.0029   3.7914
 UAG  C24   C  CH1    0  -0.230  -2.8264  -1.0104   3.5232
 UAG  C25   C  CH2    0  -0.388  -4.2598  -0.4880   3.6648
 UAG  C26   C  CH2    0  -0.603  -4.5841   0.6086   2.6656
 UAG  C27   C  C      0   0.426  -6.0536   1.0231   2.5460
 UAG  O20   O  O      0  -0.604  -6.8698   0.5853   3.3786
 UAG  O21   O  OC    -1  -0.613  -6.3250   1.8000   1.5968
 UAG  C28   C  C      0   0.431  -2.5850  -2.2203   4.4603
 UAG  O22   O  O      0  -0.603  -3.3167  -3.2068   4.2665
 UAG  O23   O  OC    -1  -0.601  -1.6939  -2.1076   5.3278
 UAG  H6    H  H      0   0.339  -4.4712   2.5905   0.6547
 UAG  H5    H  H      0   0.278  -3.2688   4.4787   1.6394
 UAG  HN3   H  HNH1   0   0.416  -0.1181   3.5370  -0.9668
 UAG  H1B   H  HCH1   0   0.237  -4.6514   0.9461  -0.5091
 UAG  H2B   H  HCH1   0   0.263  -3.2998   1.2541  -3.2154
 UAG  HO'2  H  HOH1   0   0.467  -5.3171   1.9736  -3.6952
 UAG  H3B   H  HCH1   0   0.240  -4.2363  -0.8520  -3.8901
 UAG  HO'3  H  HOH1   0   0.445  -6.2470  -0.3197  -2.5816
 UAG  H4B   H  HCH1   0   0.240  -3.5821  -2.1488  -1.5465
 UAG  H5'1  H  HCH2   0   0.219  -1.6491  -0.5207  -3.2549
 UAG  H5'2  H  HCH2   0   0.201  -2.2371  -2.1586  -3.5441
 UAG  H1'   H  HCH1   0   0.247   4.4268  -2.8780   0.7280
 UAG  H2'   H  HCH1   0   0.271   4.4579  -0.6904   1.7070
 UAG  HN2'  H  HNH1   0   0.390   1.9193  -0.8995   0.2062
 UAG  H8'1  H  HCH3   0   0.248   0.1612  -2.0129   2.9864
 UAG  H8'2  H  HCH3   0   0.261   0.0315  -1.4065   1.3177
 UAG  H8'3  H  HCH3   0   0.276   0.6029  -3.0406   1.6216
 UAG  H3'   H  HCH1   0   0.229   3.6203   0.4784  -0.9799
 UAG  H4'   H  HCH1   0   0.213   6.3139   0.5802   0.4360
 UAG  HO4'  H  HOH1   0   0.452   5.7290   2.3814  -0.9103
 UAG  H5'   H  HCH1   0   0.229   5.5358  -0.8854  -2.1210
 UAG  H6'1  H  HCH2   0   0.213   7.8404   0.0305  -2.0714
 UAG  H6'2  H  HCH2   0   0.194   8.1426  -0.8083  -0.5479
 UAG  HO6'  H  HOH1   0   0.456   8.7633  -2.0121  -2.4870
 UAG  H18   H  HCH1   0   0.219   2.0976   1.7540  -0.0278
 UAG  H201  H  HCH3   0   0.243   3.4782   4.1390   1.3034
 UAG  H202  H  HCH3   0   0.249   3.1495   3.9390  -0.4242
 UAG  H203  H  HCH3   0   0.235   1.8166   4.1452   0.7171
 UAG  HN4   H  HNH1   0   0.390   0.2997   1.7595   1.2893
 UAG  H21   H  HCH1   0   0.264   0.6254   0.8458   3.9975
 UAG  H231  H  HCH3   0   0.235  -0.9454   3.4101   3.4234
 UAG  H232  H  HCH3   0   0.234  -0.9660   2.5176   4.9512
 UAG  H233  H  HCH3   0   0.244   0.5201   3.2922   4.4045
 UAG  HN5   H  HNH1   0   0.379  -1.3426  -0.1499   4.6726
 UAG  H24   H  HCH1   0   0.242  -2.6931  -1.3524   2.4907
 UAG  H251  H  HCH2   0   0.211  -4.9333  -1.3332   3.5169
 UAG  H252  H  HCH2   0   0.201  -4.4215  -0.1402   4.6901
 UAG  H261  H  HCH2   0   0.226  -4.0045   1.5080   2.8982
 UAG  H262  H  HCH2   0   0.245  -4.2331   0.3021   1.6778

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
 UAG  C6   C5    double  1.345  0.020  1.345
 UAG  C6   N1    single  1.365  0.020  1.365
 UAG  C6   H6    single  0.930  0.020  1.080
 UAG  C5   C4    single  1.435  0.020  1.435
 UAG  C5   H5    single  0.930  0.020  1.080
 UAG  C4   O4    double  1.220  0.020  1.220
 UAG  C4   N3    single  1.387  0.020  1.387
 UAG  N3   C2    single  1.376  0.020  1.376
 UAG  N3   HN3   single  0.860  0.020  1.020
 UAG  C2   O2    double  1.210  0.020  1.210
 UAG  C2   N1    single  1.380  0.020  1.380
 UAG  N1   C1B   single  1.459  0.020  1.459
 UAG  C1B  C2B   single  1.529  0.020  1.529
 UAG  C1B  O4B   single  1.391  0.020  1.391
 UAG  C1B  H1B   single  0.970  0.020  1.090
 UAG  C2B  O2'   single  1.401  0.020  1.401
 UAG  C2B  C3B   single  1.532  0.020  1.532
 UAG  C2B  H2B   single  0.970  0.020  1.090
 UAG  O2'  HO'2  single  0.850  0.020  0.980
 UAG  C3B  O3B   single  1.405  0.020  1.405
 UAG  C3B  C4B   single  1.526  0.020  1.526
 UAG  C3B  H3B   single  0.970  0.020  1.090
 UAG  O3B  HO'3  single  0.850  0.020  0.980
 UAG  C4B  O4B   single  1.426  0.020  1.426
 UAG  C4B  C5B   single  1.516  0.020  1.516
 UAG  C4B  H4B   single  0.970  0.020  1.090
 UAG  C5B  O5B   single  1.411  0.020  1.411
 UAG  C5B  H5'1  single  0.970  0.020  1.090
 UAG  C5B  H5'2  single  0.970  0.020  1.090
 UAG  O5B  PA    single  1.641  0.020  1.641
 UAG  PA   O1A   deloc   1.498  0.020  1.498
 UAG  PA   O2A   deloc   1.498  0.020  1.498
 UAG  PA   O3A   single  1.646  0.020  1.646
 UAG  O3A  PB    single  1.640  0.020  1.640
 UAG  PB   O1B   deloc   1.494  0.020  1.494
 UAG  PB   O2B   deloc   1.496  0.020  1.496
 UAG  PB   O1'   single  1.655  0.020  1.655
 UAG  C1'  O1'   single  1.399  0.020  1.399
 UAG  C1'  C2'   single  1.539  0.020  1.539
 UAG  C1'  O5'   single  1.390  0.020  1.390
 UAG  C1'  H1'   single  0.970  0.020  1.090
 UAG  C2'  N2'   single  1.443  0.020  1.443
 UAG  C2'  C3'   single  1.526  0.020  1.526
 UAG  C2'  H2'   single  0.970  0.020  1.090
 UAG  N2'  C7'   single  1.356  0.020  1.356
 UAG  N2'  HN2'  single  0.890  0.020  1.040
 UAG  C7'  O7'   double  1.221  0.020  1.221
 UAG  C7'  C8'   single  1.504  0.020  1.504
 UAG  C8'  H8'1  single  0.970  0.020  1.090
 UAG  C8'  H8'2  single  0.970  0.020  1.090
 UAG  C8'  H8'3  single  0.970  0.020  1.090
 UAG  C3'  O3'   single  1.410  0.020  1.410
 UAG  C3'  C4'   single  1.528  0.020  1.528
 UAG  C3'  H3'   single  0.970  0.020  1.090
 UAG  O3'  C18   single  1.403  0.020  1.403
 UAG  C4'  O4'   single  1.405  0.020  1.405
 UAG  C4'  C5'   single  1.526  0.020  1.526
 UAG  C4'  H4'   single  0.970  0.020  1.090
 UAG  O4'  HO4'  single  0.850  0.020  0.980
 UAG  C5'  O5'   single  1.417  0.020  1.417
 UAG  C5'  C6'   single  1.514  0.020  1.514
 UAG  C5'  H5'   single  0.970  0.020  1.090
 UAG  C6'  O6'   single  1.408  0.020  1.408
 UAG  C6'  H6'1  single  0.970  0.020  1.090
 UAG  C6'  H6'2  single  0.970  0.020  1.090
 UAG  O6'  HO6'  single  0.850  0.020  0.980
 UAG  C18  C20   single  1.523  0.020  1.523
 UAG  C18  C19   single  1.530  0.020  1.530
 UAG  C18  H18   single  0.970  0.020  1.090
 UAG  C20  H201  single  0.970  0.020  1.090
 UAG  C20  H202  single  0.970  0.020  1.090
 UAG  C20  H203  single  0.970  0.020  1.090
 UAG  C19  O18   double  1.220  0.020  1.220
 UAG  C19  N4    single  1.338  0.020  1.338
 UAG  N4   C21   single  1.441  0.020  1.441
 UAG  N4   HN4   single  0.860  0.020  1.020
 UAG  C21  C23   single  1.528  0.020  1.528
 UAG  C21  C22   single  1.531  0.020  1.531
 UAG  C21  H21   single  0.970  0.020  1.090
 UAG  C23  H231  single  0.970  0.020  1.090
 UAG  C23  H232  single  0.970  0.020  1.090
 UAG  C23  H233  single  0.970  0.020  1.090
 UAG  C22  O19   double  1.221  0.020  1.221
 UAG  C22  N5    single  1.337  0.020  1.337
 UAG  N5   C24   single  1.451  0.020  1.451
 UAG  N5   HN5   single  0.890  0.020  1.040
 UAG  C24  C25   single  1.532  0.020  1.532
 UAG  C24  C28   single  1.549  0.020  1.549
 UAG  C24  H24   single  0.970  0.020  1.090
 UAG  C25  C26   single  1.519  0.020  1.519
 UAG  C25  H251  single  0.970  0.020  1.090
 UAG  C25  H252  single  0.970  0.020  1.090
 UAG  C26  C27   single  1.532  0.020  1.532
 UAG  C26  H261  single  0.970  0.020  1.090
 UAG  C26  H262  single  0.970  0.020  1.090
 UAG  C27  O20   deloc   1.245  0.020  1.245
 UAG  C27  O21   deloc   1.256  0.020  1.256
 UAG  C28  O22   deloc   1.243  0.020  1.243
 UAG  C28  O23   deloc   1.249  0.020  1.249

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
 UAG  H6    C6   N1    115.58  3.000
 UAG  H6    C6   C5    120.68  3.000
 UAG  N1    C6   C5    123.74  3.000
 UAG  H5    C5   C4    119.92  3.000
 UAG  H5    C5   C6    120.45  3.000
 UAG  C4    C5   C6    119.61  3.000
 UAG  N3    C4   O4    120.23  3.000
 UAG  N3    C4   C5    113.14  3.000
 UAG  O4    C4   C5    126.63  3.000
 UAG  HN3   N3   C2    114.71  3.000
 UAG  HN3   N3   C4    116.69  3.000
 UAG  C2    N3   C4    128.33  3.000
 UAG  N1    C2   O2    124.25  3.000
 UAG  N1    C2   N3    114.55  3.000
 UAG  O2    C2   N3    121.18  3.000
 UAG  C1B   N1   C2    120.68  3.000
 UAG  C1B   N1   C6    118.59  3.000
 UAG  C2    N1   C6    120.58  3.000
 UAG  H1B   C1B  O4B   110.63  3.000
 UAG  H1B   C1B  C2B   108.65  3.000
 UAG  O4B   C1B  C2B   106.61  3.000
 UAG  H1B   C1B  N1    104.29  3.000
 UAG  O4B   C1B  N1    111.07  3.000
 UAG  C2B   C1B  N1    115.58  3.000
 UAG  H2B   C2B  C3B   109.15  3.000
 UAG  H2B   C2B  O2'   111.69  3.000
 UAG  C3B   C2B  O2'   114.41  3.000
 UAG  H2B   C2B  C1B   110.84  3.000
 UAG  C3B   C2B  C1B   100.62  3.000
 UAG  O2'   C2B  C1B   109.61  3.000
 UAG  HO'2  O2'  C2B   108.69  3.000
 UAG  H3B   C3B  C4B   111.96  3.000
 UAG  H3B   C3B  O3B   111.47  3.000
 UAG  C4B   C3B  O3B   109.03  3.000
 UAG  H3B   C3B  C2B   111.78  3.000
 UAG  C4B   C3B  C2B   101.36  3.000
 UAG  O3B   C3B  C2B   110.80  3.000
 UAG  HO'3  O3B  C3B   107.61  3.000
 UAG  H4B   C4B  C5B   108.34  3.000
 UAG  H4B   C4B  O4B   108.10  3.000
 UAG  C5B   C4B  O4B   112.28  3.000
 UAG  H4B   C4B  C3B   110.22  3.000
 UAG  C5B   C4B  C3B   111.90  3.000
 UAG  O4B   C4B  C3B   105.93  3.000
 UAG  C4B   O4B  C1B   110.76  3.000
 UAG  H5'2  C5B  H5'1  107.30  3.000
 UAG  H5'2  C5B  O5B   112.05  3.000
 UAG  H5'1  C5B  O5B   110.49  3.000
 UAG  H5'2  C5B  C4B   106.42  3.000
 UAG  H5'1  C5B  C4B   110.90  3.000
 UAG  O5B   C5B  C4B   109.61  3.000
 UAG  PA    O5B  C5B   116.26  3.000
 UAG  O3A   PA   O2A   110.55  3.000
 UAG  O3A   PA   O1A   109.86  3.000
 UAG  O2A   PA   O1A   120.30  3.000
 UAG  O3A   PA   O5B    94.37  3.000
 UAG  O2A   PA   O5B   109.43  3.000
 UAG  O1A   PA   O5B   109.22  3.000
 UAG  PB    O3A  PA    123.64  3.000
 UAG  O1'   PB   O2B   109.30  3.000
 UAG  O1'   PB   O1B   107.10  3.000
 UAG  O2B   PB   O1B   121.73  3.000
 UAG  O1'   PB   O3A    97.36  3.000
 UAG  O2B   PB   O3A   108.87  3.000
 UAG  O1B   PB   O3A   109.72  3.000
 UAG  H1'   C1'  O5'   106.02  3.000
 UAG  H1'   C1'  C2'   108.97  3.000
 UAG  O5'   C1'  C2'   111.54  3.000
 UAG  H1'   C1'  O1'   110.81  3.000
 UAG  O5'   C1'  O1'   109.84  3.000
 UAG  C2'   C1'  O1'   109.62  3.000
 UAG  C1'   O1'  PB    123.55  3.000
 UAG  H2'   C2'  C3'   108.29  3.000
 UAG  H2'   C2'  N2'   108.15  3.000
 UAG  C3'   C2'  N2'   111.87  3.000
 UAG  H2'   C2'  C1'   108.06  3.000
 UAG  C3'   C2'  C1'   110.88  3.000
 UAG  N2'   C2'  C1'   109.48  3.000
 UAG  HN2'  N2'  C7'   115.95  3.000
 UAG  HN2'  N2'  C2'   116.40  3.000
 UAG  C7'   N2'  C2'   122.15  3.000
 UAG  C8'   C7'  O7'   122.38  3.000
 UAG  C8'   C7'  N2'   114.89  3.000
 UAG  O7'   C7'  N2'   122.72  3.000
 UAG  H8'3  C8'  H8'2  107.49  3.000
 UAG  H8'3  C8'  H8'1  108.12  3.000
 UAG  H8'2  C8'  H8'1  109.70  3.000
 UAG  H8'3  C8'  C7'   107.21  3.000
 UAG  H8'2  C8'  C7'   113.63  3.000
 UAG  H8'1  C8'  C7'   110.47  3.000
 UAG  H3'   C3'  C4'   108.52  3.000
 UAG  H3'   C3'  O3'   110.03  3.000
 UAG  C4'   C3'  O3'   105.16  3.000
 UAG  H3'   C3'  C2'   109.53  3.000
 UAG  C4'   C3'  C2'   110.12  3.000
 UAG  O3'   C3'  C2'   113.32  3.000
 UAG  C18   O3'  C3'   118.41  3.000
 UAG  H4'   C4'  C5'   107.79  3.000
 UAG  H4'   C4'  O4'   111.14  3.000
 UAG  C5'   C4'  O4'   108.39  3.000
 UAG  H4'   C4'  C3'   107.66  3.000
 UAG  C5'   C4'  C3'   110.77  3.000
 UAG  O4'   C4'  C3'   111.06  3.000
 UAG  HO4'  O4'  C4'   107.83  3.000
 UAG  H5'   C5'  C6'   108.63  3.000
 UAG  H5'   C5'  O5'   110.72  3.000
 UAG  C6'   C5'  O5'   107.32  3.000
 UAG  H5'   C5'  C4'   109.07  3.000
 UAG  C6'   C5'  C4'   111.76  3.000
 UAG  O5'   C5'  C4'   109.33  3.000
 UAG  C5'   O5'  C1'   115.53  3.000
 UAG  H6'2  C6'  H6'1  107.14  3.000
 UAG  H6'2  C6'  O6'   111.78  3.000
 UAG  H6'1  C6'  O6'   111.57  3.000
 UAG  H6'2  C6'  C5'   109.09  3.000
 UAG  H6'1  C6'  C5'   108.43  3.000
 UAG  O6'   C6'  C5'   108.74  3.000
 UAG  HO6'  O6'  C6'   107.90  3.000
 UAG  H18   C18  C19   109.79  3.000
 UAG  H18   C18  C20   108.94  3.000
 UAG  C19   C18  C20   109.41  3.000
 UAG  H18   C18  O3'   110.33  3.000
 UAG  C19   C18  O3'   110.04  3.000
 UAG  C20   C18  O3'   108.29  3.000
 UAG  H203  C20  H202  108.32  3.000
 UAG  H203  C20  H201  107.84  3.000
 UAG  H202  C20  H201  108.52  3.000
 UAG  H203  C20  C18   111.23  3.000
 UAG  H202  C20  C18   110.18  3.000
 UAG  H201  C20  C18   110.65  3.000
 UAG  N4    C19  O18   124.14  3.000
 UAG  N4    C19  C18   113.93  3.000
 UAG  O18   C19  C18   121.83  3.000
 UAG  HN4   N4   C21   114.46  3.000
 UAG  HN4   N4   C19   120.36  3.000
 UAG  C21   N4   C19   124.63  3.000
 UAG  H21   C21  C22   109.43  3.000
 UAG  H21   C21  C23   109.14  3.000
 UAG  C22   C21  C23   110.90  3.000
 UAG  H21   C21  N4    108.71  3.000
 UAG  C22   C21  N4    106.34  3.000
 UAG  C23   C21  N4    112.25  3.000
 UAG  H233  C23  H232  107.98  3.000
 UAG  H233  C23  H231  108.37  3.000
 UAG  H232  C23  H231  108.53  3.000
 UAG  H233  C23  C21   110.17  3.000
 UAG  H232  C23  C21   111.04  3.000
 UAG  H231  C23  C21   110.68  3.000
 UAG  N5    C22  O19   124.92  3.000
 UAG  N5    C22  C21   114.99  3.000
 UAG  O19   C22  C21   120.09  3.000
 UAG  HN5   N5   C24   112.74  3.000
 UAG  HN5   N5   C22   118.26  3.000
 UAG  C24   N5   C22   124.38  3.000
 UAG  H24   C24  C28   107.89  3.000
 UAG  H24   C24  C25   107.89  3.000
 UAG  C28   C24  C25   110.86  3.000
 UAG  H24   C24  N5    107.84  3.000
 UAG  C28   C24  N5    108.80  3.000
 UAG  C25   C24  N5    113.37  3.000
 UAG  H252  C25  H251  106.37  3.000
 UAG  H252  C25  C26   110.81  3.000
 UAG  H251  C25  C26   109.78  3.000
 UAG  H252  C25  C24   109.45  3.000
 UAG  H251  C25  C24   107.52  3.000
 UAG  C26   C25  C24   112.66  3.000
 UAG  H262  C26  H261  104.63  3.000
 UAG  H262  C26  C27   108.28  3.000
 UAG  H261  C26  C27   107.59  3.000
 UAG  H262  C26  C25   108.89  3.000
 UAG  H261  C26  C25   109.89  3.000
 UAG  C27   C26  C25   116.86  3.000
 UAG  O21   C27  O20   125.52  3.000
 UAG  O21   C27  C26   115.70  3.000
 UAG  O20   C27  C26   118.78  3.000
 UAG  O23   C28  O22   126.86  3.000
 UAG  O23   C28  C24   117.44  3.000
 UAG  O22   C28  C24   115.70  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
 UAG  CONST_01  N3    C2   N1   C6      0.00   0.0  0
 UAG  CONST_02  C2    N3   C4   C5      0.00   0.0  0
 UAG  CONST_03  N1    C2   N3   C4      0.00   0.0  0
 UAG  CONST_04  C1B   N1   C2   N3    180.00   0.0  0
 UAG  CONST_05  O2    C2   N1   C6    180.00   0.0  0
 UAG  CONST_06  O2    C2   N3   C4    180.00   0.0  0
 UAG  CONST_07  C2    N3   C4   O4    180.00   0.0  0
 UAG  CONST_08  C1B   N1   C2   O2      0.00   0.0  0
 UAG  CONST_09  HN3   N3   C4   C5    180.00   0.0  0
 UAG  CONST_12  C21   N4   C19  C18   180.00   0.0  0
 UAG  CONST_13  C21   N4   C19  O18     0.00   0.0  0
 UAG  CONST_14  C24   N5   C22  C21   180.00   0.0  0
 UAG  CONST_15  C24   N5   C22  O19     0.00   0.0  0
 UAG  CONST_16  HN2'  N2'  C7'  O7'   180.00   0.0  0
 UAG  CONST_17  HN4   N4   C19  C18     0.00   0.0  0
 UAG  CONST_18  HN5   N5   C22  C21     0.00   0.0  0
 UAG  Var_01    O1A   PA   O5B  C5B   -86.62  30.0  3
 UAG  Var_02    O1B   PB   O3A  PA     16.86  30.0  3
 UAG  Var_03    C27   C26  C25  C24   169.19  30.0  3
 UAG  Var_04    O20   C27  C26  C25     9.47  30.0  3
 UAG  Var_05    H5'1  C5B  O5B  PA    -85.52  30.0  1
 UAG  Var_06    H8'1  C8'  C7'  N2'  -147.56  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
 UAG  chir_01  C1B  N1   C2B  O4B  negativ
 UAG  chir_02  C2B  O2'  C3B  C1B  positiv
 UAG  chir_03  C3B  O3B  C4B  C2B  positiv
 UAG  chir_04  C4B  O4B  C3B  C5B  negativ
 UAG  chir_07  C1'  O1'  C2'  O5'  positiv
 UAG  chir_08  C2'  N2'  C3'  C1'  positiv
 UAG  chir_09  C3'  O3'  C4'  C2'  negativ
 UAG  chir_10  C4'  O4'  C3'  C5'  negativ
 UAG  chir_11  C5'  O5'  C4'  C6'  negativ
 UAG  chir_12  C18  O3'  C19  C20  negativ
 UAG  chir_13  C21  N4   C23  C22  negativ
 UAG  chir_14  C24  N5   C25  C28  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
 UAG  plan-1  C26   0.020
 UAG  plan-1  C27   0.020
 UAG  plan-1  O20   0.020
 UAG  plan-1  O21   0.020
 UAG  plan-2  C24   0.020
 UAG  plan-2  C28   0.020
 UAG  plan-2  O22   0.020
 UAG  plan-2  O23   0.020
 UAG  plan-3  C6    0.020
 UAG  plan-3  C5    0.020
 UAG  plan-3  C4    0.020
 UAG  plan-3  O4    0.020
 UAG  plan-3  N3    0.020
 UAG  plan-3  C2    0.020
 UAG  plan-3  O2    0.020
 UAG  plan-3  N1    0.020
 UAG  plan-3  C1B   0.020
 UAG  plan-3  H6    0.020
 UAG  plan-3  H5    0.020
 UAG  plan-3  HN3   0.020
 UAG  plan-4  C18   0.020
 UAG  plan-4  C19   0.020
 UAG  plan-4  O18   0.020
 UAG  plan-4  N4    0.020
 UAG  plan-4  C21   0.020
 UAG  plan-4  HN4   0.020
 UAG  plan-5  C21   0.020
 UAG  plan-5  C22   0.020
 UAG  plan-5  O19   0.020
 UAG  plan-5  N5    0.020
 UAG  plan-5  C24   0.020
 UAG  plan-5  HN5   0.020
 UAG  plan-6  C2'   0.020
 UAG  plan-6  N2'   0.020
 UAG  plan-6  C7'   0.020
 UAG  plan-6  O7'   0.020
 UAG  plan-6  C8'   0.020
 UAG  plan-6  HN2'  0.020

