# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Nov 29 01:31:13 2022
#   Inital geometry file: a 221 line input string
#   Ligand name: (2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2N(CC3=CN([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)C(=O)NC3=O)[C@H](CCc2n1)CNc5ccc(cc5)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
 VLD  VLD  "(2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name)"  ligand  91  53  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VLD
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
 VLD  N1   N  NR6   0  -0.569  -44.4692  34.5557   -8.0856
 VLD  C2   C  CR6   0   0.727  -44.3937  35.7860   -8.7087
 VLD  C4   C  CR6   0   0.565  -44.0056  36.8089   -6.4834
 VLD  C5   C  CR6   0  -0.204  -44.1085  35.4854   -5.9072
 VLD  C8   C  CH2   0  -0.521  -45.9709  32.9867   -2.8395
 VLD  C11  C  CH2   0  -0.358  -44.0628  35.2935   -4.4286
 VLD  C12  C  CR6   0  -0.085  -46.6954  41.1070   -4.1512
 VLD  O1   O  O     0  -0.432  -45.9496  46.2570   -6.8782
 VLD  O2   O  O     0  -0.469  -44.5253  35.9413   -9.9039
 VLD  N    N  NH1   0  -0.667  -46.6251  43.4331   -4.7921
 VLD  CA   C  CH1   0  -0.238  -47.0339  44.6184   -5.4953
 VLD  C    C  C     0   0.544  -47.2665  42.2456   -4.9083
 VLD  O    O  O     0  -0.488  -48.2776  42.1195   -5.5891
 VLD  CB   C  CH2   0  -0.417  -47.5460  45.7238   -4.5696
 VLD  CG   C  CH2   0  -0.601  -46.5070  46.2390   -3.5859
 VLD  CD   C  C     0   0.556  -47.0388  47.3313   -2.6974
 VLD  OE1  O  O     0  -0.434  -48.1594  47.7724   -2.7339
 VLD  OE2  O  OH1   0  -0.594  -46.1148  47.7664   -1.8458
 VLD  C1'  C  CH1   0   0.199  -44.7793  33.3674   -8.8735
 VLD  C13  C  CR16  0  -0.283  -45.3988  41.0774   -3.6250
 VLD  C14  C  CR16  0  -0.344  -44.9322  39.9910   -2.9207
 VLD  C15  C  CR6   0   0.413  -45.7441  38.8600   -2.6923
 VLD  C16  C  CR16  0  -0.365  -47.0388  38.8789   -3.2444
 VLD  C17  C  CR16  0  -0.255  -47.4861  39.9746   -3.9545
 VLD  C2"  C  CR6   0   0.521  -48.3059  33.3772   -5.6153
 VLD  C2'  C  CH2   0  -0.540  -43.6772  32.3149   -8.8941
 VLD  C3'  C  CH1   0  -0.001  -44.4674  31.0318   -9.0827
 VLD  C4"  C  CR6   0   0.478  -47.2300  35.3696   -5.4070
 VLD  C4'  C  CH1   0  -0.024  -45.7232  31.3258   -8.2522
 VLD  C4A  C  CR6   0   0.052  -46.4241  34.8172   -4.3918
 VLD  C5'  C  CH2   0  -0.217  -45.5981  30.9118   -6.7952
 VLD  C6   C  CR16  0   0.096  -44.3292  34.4484   -6.7316
 VLD  C6"  C  CH1   0  -0.086  -45.2923  35.3926   -2.3297
 VLD  C7   C  CH2   0  -0.473  -45.9207  34.0944   -1.7874
 VLD  C8A  C  CR6   0   0.280  -46.7178  33.5226   -4.0194
 VLD  C9   C  CH2   0  -0.273  -45.9180  36.5990   -1.6336
 VLD  CT   C  C     0   0.553  -45.9704  45.1281   -6.4580
 VLD  N1"  N  N     0  -0.521  -47.6613  32.7871   -4.6058
 VLD  N10  N  NH1   0  -0.696  -45.2601  37.8376   -1.9508
 VLD  N3   N  NR16  0  -0.737  -44.1399  36.8330   -7.8618
 VLD  N3"  N  N     0  -0.499  -48.1594  34.6377   -6.0185
 VLD  N5   N  NT    0  -0.494  -45.3661  35.5404   -3.7899
 VLD  NA4  N  NH2   0  -0.827  -47.0576  36.6412   -5.8139
 VLD  O1P  O  O     0  -0.701  -45.2943  29.2660   -4.1665
 VLD  O2"  O  OH1   0  -0.578  -45.1080  44.1935   -6.8232
 VLD  O2P  O  OH1   0  -0.736  -47.6528  29.0543   -5.2623
 VLD  O3'  O  OH1   0  -0.665  -44.7591  30.9018  -10.4525
 VLD  O3P  O  OH1   0  -0.725  -45.9933  27.2617   -5.6965
 VLD  O4   O  O     0  -0.447  -43.8047  37.8367   -5.8648
 VLD  O4'  O  O2    0  -0.494  -45.9058  32.7359   -8.3117
 VLD  O5'  O  O2    0  -0.588  -45.7060  29.4862   -6.7333
 VLD  P    P  P     0   1.445  -46.0771  28.8105   -5.3322
 VLD  H2   H  HCH2  0   0.257  -44.9600  32.6871   -3.1334
 VLD  H3   H  HCH2  0   0.259  -46.4672  32.0966   -2.4526
 VLD  H4   H  HCH2  0   0.232  -43.6951  34.2793   -4.2224
 VLD  H5   H  HCH2  0   0.256  -43.3417  35.9843   -3.9885
 VLD  H6   H  HNH1  0   0.412  -45.8433  43.5070   -4.1628
 VLD  H7   H  HCH1  0   0.319  -47.8742  44.3280   -6.1343
 VLD  H8   H  HCH2  0   0.252  -47.9212  46.5433   -5.1820
 VLD  H9   H  HCH2  0   0.258  -48.4041  45.3225   -4.0288
 VLD  H10  H  HCH2  0   0.281  -46.1399  45.4379   -2.9374
 VLD  H11  H  HCH2  0   0.285  -45.6258  46.6276   -4.1049
 VLD  H12  H  HOH1  0   0.477  -46.4845  48.4680   -1.2888
 VLD  H13  H  HCH1  0   0.275  -45.0052  33.7201   -9.8792
 VLD  H14  H  HCR6  0   0.247  -44.7100  41.9003   -3.7757
 VLD  H15  H  HCR6  0   0.260  -43.9198  40.0024   -2.5343
 VLD  H16  H  HCR6  0   0.271  -47.7085  38.0399   -3.1163
 VLD  H17  H  HCR6  0   0.252  -48.4895  39.9509   -4.3591
 VLD  H18  H  HCH2  0   0.286  -42.9547  32.4883   -9.6907
 VLD  H19  H  HCH2  0   0.277  -43.1259  32.2901   -7.9514
 VLD  H20  H  HCH1  0   0.253  -43.9306  30.1563   -8.6990
 VLD  H21  H  HCH1  0   0.263  -46.6086  30.8418   -8.6783
 VLD  H22  H  HCH2  0   0.241  -44.6369  31.2162   -6.3699
 VLD  H23  H  HCH2  0   0.269  -46.3907  31.3899   -6.2152
 VLD  H25  H  HCR6  0   0.321  -44.4197  33.4506   -6.3272
 VLD  H26  H  HCH1  0   0.242  -44.2297  35.3803   -2.0691
 VLD  H28  H  HCH2  0   0.236  -46.9452  34.2880   -1.4534
 VLD  H27  H  HCH2  0   0.253  -45.3673  33.7677   -0.9056
 VLD  H29  H  HCH2  0   0.247  -46.9740  36.6588   -1.8941
 VLD  H30  H  HCH2  0   0.249  -45.8802  36.4388   -0.5513
 VLD  H31  H  HNH1  0   0.389  -44.3209  37.9402   -1.6011
 VLD  H32  H  HNR6  0   0.423  -44.0742  37.7402   -8.3078
 VLD  H33  H  HNH2  0   0.385  -49.4730  31.7434   -5.8921
 VLD  H34  H  HNH2  0   0.385  -49.8469  33.0664   -6.9039
 VLD  H35  H  HNH2  0   0.387  -47.7713  37.0557   -6.3900
 VLD  H36  H  HNH2  0   0.407  -46.5482  37.2662   -5.2100
 VLD  H37  H  HOH1  0   0.481  -44.4837  44.5598   -7.4686
 VLD  H38  H  HOH1  0   0.498  -48.0107  29.0805   -4.3644
 VLD  H39  H  HOH1  0   0.453  -45.3193  30.1284  -10.5760
 VLD  H40  H  HOH1  0   0.500  -45.1177  26.8699   -5.5719
 VLD  NA2  N  NH2   0  -0.826  -49.1748  32.6061   -6.3143

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
 VLD  N1   C2   single    1.381  0.020  1.381
 VLD  N1   C1'  single    1.459  0.020  1.459
 VLD  N1   C6   single    1.365  0.020  1.365
 VLD  C2   O2   double    1.212  0.020  1.212
 VLD  C2   N3   single    1.370  0.020  1.370
 VLD  C4   C5   single    1.447  0.020  1.447
 VLD  C4   N3   single    1.385  0.020  1.385
 VLD  C4   O4   double    1.216  0.020  1.216
 VLD  C5   C11  single    1.492  0.020  1.492
 VLD  C5   C6   double    1.343  0.020  1.343
 VLD  C8   C7   single    1.529  0.020  1.529
 VLD  C8   C8A  single    1.496  0.020  1.496
 VLD  C11  N5   single    1.472  0.020  1.472
 VLD  C12  C    single    1.482  0.020  1.482
 VLD  C12  C13  aromatic  1.400  0.020  1.400
 VLD  C12  C17  aromatic  1.395  0.020  1.395
 VLD  O1   CT   double    1.205  0.020  1.205
 VLD  N    CA   single    1.438  0.020  1.438
 VLD  N    C    single    1.355  0.020  1.355
 VLD  CA   CB   single    1.530  0.020  1.530
 VLD  CA   CT   single    1.522  0.020  1.522
 VLD  C    O    double    1.225  0.020  1.225
 VLD  CB   CG   single    1.521  0.020  1.521
 VLD  CG   CD   single    1.505  0.020  1.505
 VLD  CD   OE1  double    1.205  0.020  1.205
 VLD  CD   OE2  single    1.330  0.020  1.330
 VLD  C1'  C2'  single    1.524  0.020  1.524
 VLD  C1'  O4'  single    1.408  0.020  1.408
 VLD  C13  C14  aromatic  1.376  0.020  1.376
 VLD  C14  C15  aromatic  1.411  0.020  1.411
 VLD  C15  C16  aromatic  1.408  0.020  1.408
 VLD  C15  N10  single    1.353  0.020  1.353
 VLD  C16  C17  aromatic  1.380  0.020  1.380
 VLD  C2"  N1"  aromatic  1.335  0.020  1.335
 VLD  C2"  N3"  aromatic  1.331  0.020  1.331
 VLD  C2"  NA2  single    1.356  0.020  1.356
 VLD  C2'  C3'  single    1.519  0.020  1.519
 VLD  C3'  C4'  single    1.534  0.020  1.534
 VLD  C3'  O3'  single    1.407  0.020  1.407
 VLD  C4"  C4A  aromatic  1.409  0.020  1.409
 VLD  C4"  N3"  aromatic  1.332  0.020  1.332
 VLD  C4"  NA4  single    1.346  0.020  1.346
 VLD  C4'  C5'  single    1.520  0.020  1.520
 VLD  C4'  O4'  single    1.423  0.020  1.423
 VLD  C4A  C8A  aromatic  1.379  0.020  1.379
 VLD  C4A  N5   single    1.416  0.020  1.416
 VLD  C5'  O5'  single    1.431  0.020  1.431
 VLD  C6"  C7   single    1.541  0.020  1.541
 VLD  C6"  C9   single    1.527  0.020  1.527
 VLD  C6"  N5   single    1.470  0.020  1.470
 VLD  C8A  N1"  aromatic  1.332  0.020  1.332
 VLD  C9   N10  single    1.438  0.020  1.438
 VLD  CT   O2"  single    1.323  0.020  1.323
 VLD  O1P  P    double    1.476  0.020  1.476
 VLD  O2P  P    single    1.596  0.020  1.596
 VLD  O3P  P    single    1.593  0.020  1.593
 VLD  O5'  P    single    1.599  0.020  1.599
 VLD  C8   H2   single    0.970  0.020  1.090
 VLD  C8   H3   single    0.970  0.020  1.090
 VLD  C11  H4   single    0.970  0.020  1.090
 VLD  C11  H5   single    0.970  0.020  1.090
 VLD  N    H6   single    0.860  0.020  1.020
 VLD  CA   H7   single    0.970  0.020  1.090
 VLD  CB   H8   single    0.970  0.020  1.090
 VLD  CB   H9   single    0.970  0.020  1.090
 VLD  CG   H10  single    0.970  0.020  1.090
 VLD  CG   H11  single    0.970  0.020  1.090
 VLD  OE2  H12  single    0.850  0.020  0.980
 VLD  C1'  H13  single    0.970  0.020  1.090
 VLD  C13  H14  single    0.930  0.020  1.080
 VLD  C14  H15  single    0.930  0.020  1.080
 VLD  C16  H16  single    0.930  0.020  1.080
 VLD  C17  H17  single    0.930  0.020  1.080
 VLD  C2'  H18  single    0.970  0.020  1.090
 VLD  C2'  H19  single    0.970  0.020  1.090
 VLD  C3'  H20  single    0.970  0.020  1.090
 VLD  C4'  H21  single    0.970  0.020  1.090
 VLD  C5'  H22  single    0.970  0.020  1.090
 VLD  C5'  H23  single    0.970  0.020  1.090
 VLD  C6   H25  single    0.930  0.020  1.080
 VLD  C6"  H26  single    0.970  0.020  1.090
 VLD  C7   H28  single    0.970  0.020  1.090
 VLD  C7   H27  single    0.970  0.020  1.090
 VLD  C9   H29  single    0.970  0.020  1.090
 VLD  C9   H30  single    0.970  0.020  1.090
 VLD  N10  H31  single    0.860  0.020  1.020
 VLD  N3   H32  single    0.860  0.020  1.020
 VLD  NA2  H33  single    0.890  0.020  1.040
 VLD  NA2  H34  single    0.890  0.020  1.040
 VLD  NA4  H35  single    0.890  0.020  1.040
 VLD  NA4  H36  single    0.890  0.020  1.040
 VLD  O2"  H37  single    0.850  0.020  0.980
 VLD  O2P  H38  single    0.850  0.020  0.980
 VLD  O3'  H39  single    0.850  0.020  0.980
 VLD  O3P  H40  single    0.850  0.020  0.980

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
 VLD  C6   N1   C1'  119.56  3.000
 VLD  C6   N1   C2   120.78  3.000
 VLD  C1'  N1   C2   119.56  3.000
 VLD  N3   C2   O2   122.10  3.000
 VLD  N3   C2   N1   114.32  3.000
 VLD  O2   C2   N1   123.57  3.000
 VLD  O4   C4   N3   120.49  3.000
 VLD  O4   C4   C5   125.60  3.000
 VLD  N3   C4   C5   113.91  3.000
 VLD  C6   C5   C11  120.94  3.000
 VLD  C6   C5   C4   118.26  3.000
 VLD  C11  C5   C4   120.67  3.000
 VLD  H3   C8   H2   107.00  3.000
 VLD  H3   C8   C8A  110.19  3.000
 VLD  H2   C8   C8A  110.33  3.000
 VLD  H3   C8   C7   111.25  3.000
 VLD  H2   C8   C7   110.66  3.000
 VLD  C8A  C8   C7   107.44  3.000
 VLD  H5   C11  H4   106.72  3.000
 VLD  H5   C11  N5   107.69  3.000
 VLD  H4   C11  N5   111.70  3.000
 VLD  H5   C11  C5   109.79  3.000
 VLD  H4   C11  C5   108.37  3.000
 VLD  N5   C11  C5   112.41  3.000
 VLD  C17  C12  C13  117.06  3.000
 VLD  C17  C12  C    118.51  3.000
 VLD  C13  C12  C    124.43  3.000
 VLD  H6   N    C    119.07  3.000
 VLD  H6   N    CA   117.79  3.000
 VLD  C    N    CA   123.11  3.000
 VLD  H7   CA   CT   104.83  3.000
 VLD  H7   CA   CB   106.73  3.000
 VLD  CT   CA   CB   112.00  3.000
 VLD  H7   CA   N    106.56  3.000
 VLD  CT   CA   N    112.75  3.000
 VLD  CB   CA   N    113.26  3.000
 VLD  O    C    N    121.90  3.000
 VLD  O    C    C12  121.52  3.000
 VLD  N    C    C12  116.57  3.000
 VLD  H9   CB   H8   106.52  3.000
 VLD  H9   CB   CG   109.96  3.000
 VLD  H8   CB   CG   110.12  3.000
 VLD  H9   CB   CA   107.31  3.000
 VLD  H8   CB   CA   108.58  3.000
 VLD  CG   CB   CA   114.04  3.000
 VLD  H11  CG   H10  105.72  3.000
 VLD  H11  CG   CD   107.87  3.000
 VLD  H10  CG   CD   107.46  3.000
 VLD  H11  CG   CB   111.33  3.000
 VLD  H10  CG   CB   111.38  3.000
 VLD  CD   CG   CB   112.73  3.000
 VLD  OE2  CD   OE1  123.09  3.000
 VLD  OE2  CD   CG   111.71  3.000
 VLD  OE1  CD   CG   125.20  3.000
 VLD  H12  OE2  CD   109.87  3.000
 VLD  H13  C1'  O4'  110.34  3.000
 VLD  H13  C1'  C2'  111.16  3.000
 VLD  O4'  C1'  C2'  105.91  3.000
 VLD  H13  C1'  N1   106.20  3.000
 VLD  O4'  C1'  N1   108.65  3.000
 VLD  C2'  C1'  N1   114.58  3.000
 VLD  H14  C13  C14  117.07  3.000
 VLD  H14  C13  C12  121.37  3.000
 VLD  C14  C13  C12  121.54  3.000
 VLD  H15  C14  C15  119.23  3.000
 VLD  H15  C14  C13  119.40  3.000
 VLD  C15  C14  C13  121.37  3.000
 VLD  N10  C15  C16  123.66  3.000
 VLD  N10  C15  C14  119.26  3.000
 VLD  C16  C15  C14  117.07  3.000
 VLD  H16  C16  C17  118.44  3.000
 VLD  H16  C16  C15  120.86  3.000
 VLD  C17  C16  C15  120.70  3.000
 VLD  H17  C17  C16  118.39  3.000
 VLD  H17  C17  C12  119.39  3.000
 VLD  C16  C17  C12  122.22  3.000
 VLD  NA2  C2"  N3"  116.92  3.000
 VLD  NA2  C2"  N1"  116.60  3.000
 VLD  N3"  C2"  N1"  126.46  3.000
 VLD  H19  C2'  H18  107.46  3.000
 VLD  H19  C2'  C3'  110.52  3.000
 VLD  H18  C2'  C3'  112.88  3.000
 VLD  H19  C2'  C1'  111.65  3.000
 VLD  H18  C2'  C1'  112.31  3.000
 VLD  C3'  C2'  C1'  102.06  3.000
 VLD  H20  C3'  O3'  111.63  3.000
 VLD  H20  C3'  C4'  111.37  3.000
 VLD  O3'  C3'  C4'  112.03  3.000
 VLD  H20  C3'  C2'  112.12  3.000
 VLD  O3'  C3'  C2'  107.87  3.000
 VLD  C4'  C3'  C2'  101.35  3.000
 VLD  NA4  C4"  N3"  118.02  3.000
 VLD  NA4  C4"  C4A  120.99  3.000
 VLD  N3"  C4"  C4A  120.97  3.000
 VLD  H21  C4'  O4'  108.53  3.000
 VLD  H21  C4'  C5'  108.60  3.000
 VLD  O4'  C4'  C5'  108.70  3.000
 VLD  H21  C4'  C3'  111.50  3.000
 VLD  O4'  C4'  C3'  105.80  3.000
 VLD  C5'  C4'  C3'  113.54  3.000
 VLD  N5   C4A  C8A  121.60  3.000
 VLD  N5   C4A  C4"  122.24  3.000
 VLD  C8A  C4A  C4"  116.16  3.000
 VLD  H23  C5'  H22  108.01  3.000
 VLD  H23  C5'  O5'  111.00  3.000
 VLD  H22  C5'  O5'  109.07  3.000
 VLD  H23  C5'  C4'  109.27  3.000
 VLD  H22  C5'  C4'  111.66  3.000
 VLD  O5'  C5'  C4'  107.86  3.000
 VLD  H25  C6   C5   119.81  3.000
 VLD  H25  C6   N1   115.80  3.000
 VLD  C5   C6   N1   124.39  3.000
 VLD  H26  C6"  N5   106.65  3.000
 VLD  H26  C6"  C9   107.35  3.000
 VLD  N5   C6"  C9   110.67  3.000
 VLD  H26  C6"  C7   107.63  3.000
 VLD  N5   C6"  C7   114.45  3.000
 VLD  C9   C6"  C7   109.76  3.000
 VLD  H27  C7   H28  106.32  3.000
 VLD  H27  C7   C6"  109.26  3.000
 VLD  H28  C7   C6"  109.88  3.000
 VLD  H27  C7   C8   110.85  3.000
 VLD  H28  C7   C8   107.90  3.000
 VLD  C6"  C7   C8   112.44  3.000
 VLD  N1"  C8A  C4A  123.39  3.000
 VLD  N1"  C8A  C8   120.20  3.000
 VLD  C4A  C8A  C8   116.30  3.000
 VLD  H30  C9   H29  106.13  3.000
 VLD  H30  C9   N10  109.17  3.000
 VLD  H29  C9   N10  110.09  3.000
 VLD  H30  C9   C6"  108.72  3.000
 VLD  H29  C9   C6"  109.37  3.000
 VLD  N10  C9   C6"  113.11  3.000
 VLD  O2"  CT   CA   113.17  3.000
 VLD  O2"  CT   O1   123.67  3.000
 VLD  CA   CT   O1   123.11  3.000
 VLD  C8A  N1"  C2"  115.51  3.000
 VLD  H31  N10  C9   115.95  3.000
 VLD  H31  N10  C15  116.55  3.000
 VLD  C9   N10  C15  127.47  3.000
 VLD  H32  N3   C4   116.58  3.000
 VLD  H32  N3   C2   115.09  3.000
 VLD  C4   N3   C2   128.29  3.000
 VLD  C4"  N3"  C2"  117.26  3.000
 VLD  C6"  N5   C4A  114.11  3.000
 VLD  C6"  N5   C11  111.70  3.000
 VLD  C4A  N5   C11  113.05  3.000
 VLD  H36  NA4  H35  116.50  3.000
 VLD  H36  NA4  C4"  118.00  3.000
 VLD  H35  NA4  C4"  118.11  3.000
 VLD  H37  O2"  CT   109.66  3.000
 VLD  H38  O2P  P    114.22  3.000
 VLD  H39  O3'  C3'  108.65  3.000
 VLD  H40  O3P  P    114.32  3.000
 VLD  C4'  O4'  C1'  111.00  3.000
 VLD  P    O5'  C5'  118.44  3.000
 VLD  O5'  P    O3P  101.43  3.000
 VLD  O5'  P    O2P  101.71  3.000
 VLD  O3P  P    O2P  102.15  3.000
 VLD  O5'  P    O1P  116.01  3.000
 VLD  O3P  P    O1P  116.91  3.000
 VLD  O2P  P    O1P  116.22  3.000
 VLD  H34  NA2  H33  116.15  3.000
 VLD  H34  NA2  C2"  118.05  3.000
 VLD  H33  NA2  C2"  117.48  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
 VLD  CONST_01  C15  C14  C13  C12     0.00   0.0  0
 VLD  CONST_02  C15  C16  C17  C12     0.00   0.0  0
 VLD  CONST_03  C16  C17  C12  C13     0.00   0.0  0
 VLD  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 VLD  CONST_05  C17  C12  C13  C14     0.00   0.0  0
 VLD  CONST_06  C17  C16  C15  C14     0.00   0.0  0
 VLD  CONST_07  C4A  C8A  N1"  C2"     0.00   0.0  0
 VLD  CONST_08  C4A  C4"  N3"  C2"     0.00   0.0  0
 VLD  CONST_09  N1"  C8A  C4A  C4"     0.00   0.0  0
 VLD  CONST_10  N1"  C2"  N3"  C4"     0.00   0.0  0
 VLD  CONST_11  N3"  C4"  C4A  C8A     0.00   0.0  0
 VLD  CONST_12  N3"  C2"  N1"  C8A     0.00   0.0  0
 VLD  CONST_13  C4   N3   C2   N1      0.00   0.0  0
 VLD  CONST_14  C5   C4   N3   C2      0.00   0.0  0
 VLD  CONST_15  N3   C2   N1   C1'   180.00   0.0  0
 VLD  CONST_16  N3   C2   N1   C6      0.00   0.0  0
 VLD  CONST_17  C14  C13  C12  C     180.00   0.0  0
 VLD  CONST_18  C16  C17  C12  C     180.00   0.0  0
 VLD  CONST_19  N10  C15  C14  C13   180.00   0.0  0
 VLD  CONST_20  N10  C15  C16  C17   180.00   0.0  0
 VLD  CONST_21  NA4  C4"  N3"  C2"   180.00   0.0  0
 VLD  CONST_22  NA2  C2"  N3"  C4"   180.00   0.0  0
 VLD  CONST_23  NA4  C4"  C4A  C8A   180.00   0.0  0
 VLD  CONST_24  NA2  C2"  N1"  C8A   180.00   0.0  0
 VLD  CONST_25  NA4  C4"  C4A  N5      0.00   0.0  0
 VLD  CONST_26  O4   C4   N3   C2    180.00   0.0  0
 VLD  CONST_27  O2   C2   N3   C4    180.00   0.0  0
 VLD  CONST_28  C1'  N1   C2   O2      0.00   0.0  0
 VLD  CONST_29  C6   N1   C2   O2    180.00   0.0  0
 VLD  CONST_30  H15  C14  C13  C12   180.00   0.0  0
 VLD  CONST_31  H16  C16  C17  C12   180.00   0.0  0
 VLD  CONST_32  H17  C17  C12  C13   180.00   0.0  0
 VLD  CONST_33  H16  C16  C15  C14   180.00   0.0  0
 VLD  CONST_34  H14  C13  C14  C15   180.00   0.0  0
 VLD  CONST_35  H17  C17  C16  C15   180.00   0.0  0
 VLD  CONST_36  H15  C14  C15  C16   180.00   0.0  0
 VLD  CONST_37  H14  C13  C12  C17   180.00   0.0  0
 VLD  CONST_38  H32  N3   C2   N1    180.00   0.0  0
 VLD  CONST_39  H32  N3   C4   C5    180.00   0.0  0
 VLD  CONST_40  C9   N10  C15  C14   180.00   0.0  0
 VLD  CONST_41  C9   N10  C15  C16     0.00   0.0  0
 VLD  CONST_42  H31  N10  C15  C14     0.00   0.0  0
 VLD  CONST_43  H31  N10  C15  C16   180.00   0.0  0
 VLD  CONST_44  H35  NA4  C4"  C4A   180.00   0.0  0
 VLD  CONST_50  H35  NA4  C4"  N3"     0.00   0.0  0
 VLD  CONST_52  H32  N3   C2   O2      0.00   0.0  0
 VLD  CONST_53  H32  N3   C4   O4      0.00   0.0  0
 VLD  CONST_54  CA   N    C    C12   180.00   0.0  0
 VLD  CONST_55  H6   N    C    C12     0.00   0.0  0
 VLD  CONST_56  O    C    N    CA      0.00   0.0  0
 VLD  CONST_57  H6   N    C    O     180.00   0.0  0
 VLD  CONST_58  H37  O2"  CT   O1      0.00   0.0  0
 VLD  CONST_59  H37  O2"  CT   CA    180.00   0.0  0
 VLD  CONST_60  H12  OE2  CD   CG    180.00   0.0  0
 VLD  CONST_61  H12  OE2  CD   OE1     0.00   0.0  0
 VLD  Var_01    C6"  N5   C4A  C4"   137.17  30.0  1
 VLD  Var_02    C7   C8   C8A  C4A    42.12  30.0  1
 VLD  Var_03    C8A  C8   C7   C6"   -56.22  30.0  1
 VLD  Var_04    C8A  C4A  N5   C6"   -43.26  30.0  1
 VLD  Var_05    N1"  C8A  C8   C7   -134.26  30.0  1
 VLD  Var_06    C11  C5   C6   N1    175.67  30.0  1
 VLD  Var_07    N5   C11  C5   C4     81.89  30.0  3
 VLD  Var_08    C4A  N5   C11  C5     51.65  30.0  3
 VLD  Var_09    C6"  N5   C11  C5   -178.03  30.0  3
 VLD  Var_10    N3   C4   C5   C11  -176.55  30.0  1
 VLD  Var_11    C4"  C4A  N5   C11   -93.74  30.0  1
 VLD  Var_12    C8A  C4A  N5   C11    85.83  30.0  1
 VLD  Var_13    N5   C11  C5   C6    -93.92  30.0  3
 VLD  Var_14    H25  C6   N1   C2    178.96  30.0  1
 VLD  Var_15    H25  C6   C5   C4   -179.42  30.0  1
 VLD  Var_16    H25  C6   N1   C1'     2.55  30.0  1
 VLD  Var_17    H2   C8   C8A  C4A   -78.60  30.0  1
 VLD  Var_18    H3   C8   C8A  C4A   163.47  30.0  1
 VLD  Var_19    H2   C8   C7   C6"    64.28  30.0  1
 VLD  Var_20    H3   C8   C7   C6"  -176.91  30.0  1
 VLD  Var_21    H28  C7   C8   C8A    65.11  30.0  1
 VLD  Var_22    H27  C7   C8   C8A  -178.85  30.0  1
 VLD  Var_23    H2   C8   C8A  N1"   105.02  30.0  1
 VLD  Var_24    H3   C8   C8A  N1"   -12.91  30.0  1
 VLD  Var_25    O4   C4   C5   C11     4.30  30.0  1
 VLD  Var_26    C13  C12  C    N     -17.07  30.0  2
 VLD  Var_27    C17  C12  C    N     163.70  30.0  2
 VLD  Var_28    C13  C12  C    O     163.87  30.0  2
 VLD  Var_29    C17  C12  C    O     -15.36  30.0  2
 VLD  Var_30    C6"  C9   N10  C15   110.45  30.0  1
 VLD  Var_31    H4   C11  C5   C4   -154.17  30.0  3
 VLD  Var_32    H5   C11  C5   C4    -37.96  30.0  3
 VLD  Var_33    H25  C6   C5   C11    -3.51  30.0  1
 VLD  Var_34    H4   C11  N5   C4A   -70.42  30.0  2
 VLD  Var_35    H5   C11  N5   C4A   172.71  30.0  2
 VLD  Var_36    H4   C11  C5   C6     30.02  30.0  3
 VLD  Var_37    H5   C11  C5   C6    146.23  30.0  3
 VLD  Var_38    H4   C11  N5   C6"    59.90  30.0  2
 VLD  Var_39    H5   C11  N5   C6"   -56.96  30.0  2
 VLD  Var_40    P    O5'  C5'  C4'  -160.70  30.0  3
 VLD  Var_41    H29  C9   N10  C15   -12.23  30.0  1
 VLD  Var_42    H30  C9   N10  C15  -128.36  30.0  1
 VLD  Var_43    H31  N10  C9   C6"   -67.60  30.0  3
 VLD  Var_44    CD   CG   CB   CA    179.59  30.0  3
 VLD  Var_45    OE1  CD   CG   CB      0.04  30.0  3
 VLD  Var_46    OE2  CD   CG   CB    179.99  30.0  3
 VLD  Var_47    O1P  P    O5'  C5'   -48.64  30.0  3
 VLD  Var_48    O2P  P    O5'  C5'    78.45  30.0  3
 VLD  Var_49    O3P  P    O5'  C5'  -176.41  30.0  3
 VLD  Var_50    H10  CG   CB   CA    -59.53  30.0  3
 VLD  Var_51    H11  CG   CB   CA     58.20  30.0  3
 VLD  Var_52    H8   CB   CG   CD     57.25  30.0  2
 VLD  Var_53    H9   CB   CG   CD    -59.84  30.0  2
 VLD  Var_54    H10  CG   CD   OE1  -123.06  30.0  1
 VLD  Var_55    H11  CG   CD   OE1   123.37  30.0  1
 VLD  Var_56    H10  CG   CD   OE2    56.89  30.0  1
 VLD  Var_57    H11  CG   CD   OE2   -56.68  30.0  1
 VLD  Var_58    H22  C5'  O5'  P      77.86  30.0  1
 VLD  Var_59    H23  C5'  O5'  P     -41.03  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
 VLD  chir_01  CA   N    CB   CT   negativ
 VLD  chir_02  C1'  N1   C2'  O4'  negativ
 VLD  chir_03  C3'  O3'  C4'  C2'  positiv
 VLD  chir_04  C4'  O4'  C3'  C5'  negativ
 VLD  chir_05  C6"  C7   C9   N5   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
 VLD  plan-1  N1   0.020
 VLD  plan-1  C2   0.020
 VLD  plan-1  C4   0.020
 VLD  plan-1  C5   0.020
 VLD  plan-1  O2   0.020
 VLD  plan-1  C1'  0.020
 VLD  plan-1  C6   0.020
 VLD  plan-1  N3   0.020
 VLD  plan-1  O4   0.020
 VLD  plan-1  H32  0.020
 VLD  plan-2  CG   0.020
 VLD  plan-2  CD   0.020
 VLD  plan-2  OE1  0.020
 VLD  plan-2  OE2  0.020
 VLD  plan-2  H12  0.020
 VLD  plan-3  O1   0.020
 VLD  plan-3  CA   0.020
 VLD  plan-3  CT   0.020
 VLD  plan-3  O2"  0.020
 VLD  plan-3  H37  0.020
 VLD  plan-4  C12  0.020
 VLD  plan-4  C    0.020
 VLD  plan-4  C13  0.020
 VLD  plan-4  C14  0.020
 VLD  plan-4  C15  0.020
 VLD  plan-4  C16  0.020
 VLD  plan-4  C17  0.020
 VLD  plan-4  N10  0.020
 VLD  plan-4  H14  0.020
 VLD  plan-4  H15  0.020
 VLD  plan-4  H16  0.020
 VLD  plan-4  H17  0.020
 VLD  plan-5  C15  0.020
 VLD  plan-5  C9   0.020
 VLD  plan-5  N10  0.020
 VLD  plan-5  H31  0.020
 VLD  plan-6  C4"  0.020
 VLD  plan-6  NA4  0.020
 VLD  plan-6  H35  0.020
 VLD  plan-6  H36  0.020
 VLD  plan-7  C2"  0.020
 VLD  plan-7  H33  0.020
 VLD  plan-7  H34  0.020
 VLD  plan-7  NA2  0.020
 VLD  plan-8  C8   0.020
 VLD  plan-8  C2"  0.020
 VLD  plan-8  C4"  0.020
 VLD  plan-8  C4A  0.020
 VLD  plan-8  C8A  0.020
 VLD  plan-8  N1"  0.020
 VLD  plan-8  N3"  0.020
 VLD  plan-8  N5   0.020
 VLD  plan-8  NA4  0.020
 VLD  plan-8  NA2  0.020
 VLD  plan-9  C12  0.020
 VLD  plan-9  N    0.020
 VLD  plan-9  CA   0.020
 VLD  plan-9  C    0.020
 VLD  plan-9  O    0.020
 VLD  plan-9  H6   0.020

