moorhen 0.0.1

package/baby-gru/monomers/c/CIT.cif

@@ -0,0 +1,167 @@
+#
+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
+CIT     CIT      "CITRIC ACID"     NON-POLYMER     18     13     .     
+#
+data_comp_CIT
+#
+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.x
+_chem_comp_atom.y
+_chem_comp_atom.z
+CIT     C1      C       C       0       68.294      48.626      33.126      
+CIT     O1      O       O       0       68.788      47.850      32.284      
+CIT     O2      O       OC      -1      68.442      49.864      33.098      
+CIT     C2      C       CH2     0       67.461      48.031      34.249      
+CIT     C3      C       CT      0       65.936      48.072      34.058      
+CIT     O7      O       OH1     0       65.552      49.385      33.678      
+CIT     C4      C       CH2     0       65.543      47.084      32.947      
+CIT     C5      C       C       0       64.054      46.946      32.674      
+CIT     O3      O       O       0       63.520      45.833      32.859      
+CIT     O4      O       OC      -1      63.435      47.954      32.278      
+CIT     C6      C       C       0       65.250      47.659      35.391      
+CIT     O5      O       O       0       65.512      46.525      35.841      
+CIT     O6      O       OC      -1      64.481      48.484      35.929      
+CIT     H21     H       H       0       67.682      48.509      35.075      
+CIT     H22     H       H       0       67.733      47.098      34.370      
+CIT     HO7     H       H       0       64.718      49.503      33.781      
+CIT     H41     H       H       0       65.896      46.200      33.179      
+CIT     H42     H       H       0       65.976      47.362      32.115      
+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.aromatic
+_chem_comp_bond.value_dist_nucleus
+_chem_comp_bond.value_dist_nucleus_esd
+_chem_comp_bond.value_dist
+_chem_comp_bond.value_dist_esd
+CIT          C1          O1      DOUBLE       n     1.247  0.0187     1.247  0.0187
+CIT          C1          O2      SINGLE       n     1.247  0.0187     1.247  0.0187
+CIT          C1          C2      SINGLE       n     1.519  0.0109     1.519  0.0109
+CIT          C2          C3      SINGLE       n     1.534  0.0100     1.534  0.0100
+CIT          C3          O7      SINGLE       n     1.417  0.0100     1.417  0.0100
+CIT          C3          C4      SINGLE       n     1.534  0.0100     1.534  0.0100
+CIT          C3          C6      SINGLE       n     1.551  0.0100     1.551  0.0100
+CIT          C4          C5      SINGLE       n     1.519  0.0109     1.519  0.0109
+CIT          C5          O3      DOUBLE       n     1.247  0.0187     1.247  0.0187
+CIT          C5          O4      SINGLE       n     1.247  0.0187     1.247  0.0187
+CIT          C6          O5      DOUBLE       n     1.247  0.0187     1.247  0.0187
+CIT          C6          O6      SINGLE       n     1.247  0.0187     1.247  0.0187
+CIT          C2         H21      SINGLE       n     1.089  0.0100     0.979  0.0159
+CIT          C2         H22      SINGLE       n     1.089  0.0100     0.979  0.0159
+CIT          O7         HO7      SINGLE       n     0.970  0.0120     0.848  0.0200
+CIT          C4         H41      SINGLE       n     1.089  0.0100     0.979  0.0159
+CIT          C4         H42      SINGLE       n     1.089  0.0100     0.979  0.0159
+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
+CIT          O1          C1          O2     123.820    1.50
+CIT          O1          C1          C2     118.090    1.84
+CIT          O2          C1          C2     118.090    1.84
+CIT          C1          C2          C3     115.470    1.57
+CIT          C1          C2         H21     108.477    1.50
+CIT          C1          C2         H22     108.477    1.50
+CIT          C3          C2         H21     108.739    1.50
+CIT          C3          C2         H22     108.739    1.50
+CIT         H21          C2         H22     107.711    1.51
+CIT          C2          C3          O7     109.404    1.81
+CIT          C2          C3          C4     108.961    1.71
+CIT          C2          C3          C6     109.606    1.52
+CIT          O7          C3          C4     109.404    1.81
+CIT          O7          C3          C6     110.081    1.50
+CIT          C4          C3          C6     109.606    1.52
+CIT          C3          O7         HO7     108.694    3.00
+CIT          C3          C4          C5     115.470    1.57
+CIT          C3          C4         H41     108.739    1.50
+CIT          C3          C4         H42     108.739    1.50
+CIT          C5          C4         H41     108.477    1.50
+CIT          C5          C4         H42     108.477    1.50
+CIT         H41          C4         H42     107.711    1.51
+CIT          C4          C5          O3     118.090    1.84
+CIT          C4          C5          O4     118.090    1.84
+CIT          O3          C5          O4     123.820    1.50
+CIT          C3          C6          O5     117.335    1.81
+CIT          C3          C6          O6     117.335    1.81
+CIT          O5          C6          O6     125.331    1.50
+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
+CIT             sp2_sp3_2          O1          C1          C2          C3     120.000    10.0     6
+CIT             sp3_sp3_2          C1          C2          C3          O7     -60.000    10.0     3
+CIT             sp2_sp3_8          O5          C6          C3          C2     120.000    10.0     6
+CIT            sp3_sp3_10          C2          C3          O7         HO7     180.000    10.0     3
+CIT            sp3_sp3_19          C2          C3          C4          C5     -60.000    10.0     3
+CIT            sp2_sp3_14          O3          C5          C4          C3     120.000    10.0     6
+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
+CIT    chir_1    C3    O7    C6    C2    both
+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
+CIT    plan-1          C1   0.020
+CIT    plan-1          C2   0.020
+CIT    plan-1          O1   0.020
+CIT    plan-1          O2   0.020
+CIT    plan-2          C4   0.020
+CIT    plan-2          C5   0.020
+CIT    plan-2          O3   0.020
+CIT    plan-2          O4   0.020
+CIT    plan-3          C3   0.020
+CIT    plan-3          C6   0.020
+CIT    plan-3          O5   0.020
+CIT    plan-3          O6   0.020
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+CIT           SMILES              ACDLabs 10.04                                                         O=C(O)CC(O)(C(=O)O)CC(=O)O
+CIT SMILES_CANONICAL               CACTVS 3.341                                                         OC(=O)CC(O)(CC(O)=O)C(O)=O
+CIT           SMILES               CACTVS 3.341                                                         OC(=O)CC(O)(CC(O)=O)C(O)=O
+CIT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0                                                       C(C(=O)O)C(CC(=O)O)(C(=O)O)O
+CIT           SMILES "OpenEye OEToolkits" 1.5.0                                                       C(C(=O)O)C(CC(=O)O)(C(=O)O)O
+CIT            InChI                InChI  1.03 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
+CIT         InChIKey                InChI  1.03                                                        KRKNYBCHXYNGOX-UHFFFAOYSA-N
+loop_
+_pdbx_chem_comp_description_generator.comp_id
+_pdbx_chem_comp_description_generator.program_name
+_pdbx_chem_comp_description_generator.program_version
+_pdbx_chem_comp_description_generator.descriptor
+CIT acedrg               243         "dictionary generator"                  
+CIT acedrg_database      11          "data source"                           
+CIT rdkit                2017.03.2   "Chemoinformatics tool"
+CIT refmac5              5.8.0238    "optimization tool"                     

package/baby-gru/monomers/c/CYS.cif

@@ -0,0 +1,169 @@
+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
+CYS CYS CYSTEINE peptide 14 7 .
+
+data_comp_CYS
+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.x
+_chem_comp_atom.y
+_chem_comp_atom.z
+CYS N N NT3 1 22.654 13.555 37.659
+CYS CA C CH1 0 22.403 13.515 39.134
+CYS C C C 0 21.948 14.893 39.631
+CYS O O O 0 22.644 15.893 39.454
+CYS CB C CH2 0 23.652 13.077 39.891
+CYS SG S SH1 0 25.092 14.131 39.578
+CYS OXT O OC -1 20.874 15.033 40.217
+CYS H H H 0 23.565 13.954 37.479
+CYS H2 H H 0 21.983 14.081 37.216
+CYS H3 H H 0 22.628 12.660 37.312
+CYS HA H H 0 21.685 12.863 39.307
+CYS HB3 H H 0 23.876 12.159 39.636
+CYS HB2 H H 0 23.463 13.085 40.852
+CYS HG H HSH1 0 25.867 13.543 40.286
+
+loop_
+_chem_comp_tree.comp_id
+_chem_comp_tree.atom_id
+_chem_comp_tree.atom_back
+_chem_comp_tree.atom_forward
+_chem_comp_tree.connect_type
+CYS N n/a CA START
+CYS H N . .
+CYS H2 N . .
+CYS H3 N . .
+CYS CA N C .
+CYS HA CA . .
+CYS CB CA SG .
+CYS HB3 CB . .
+CYS HB2 CB . .
+CYS SG CB . .
+CYS HG SG . .
+CYS C CA . END
+CYS O C . .
+CYS OXT C . .
+
+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.aromatic
+_chem_comp_bond.value_dist_nucleus
+_chem_comp_bond.value_dist_nucleus_esd
+_chem_comp_bond.value_dist
+_chem_comp_bond.value_dist_esd
+CYS N CA SINGLE n 1.488 0.0100 1.488 0.0100
+CYS CA C SINGLE n 1.533 0.0100 1.533 0.0100
+CYS CA CB SINGLE n 1.524 0.0100 1.524 0.0100
+CYS C O DOUBLE n 1.247 0.0187 1.247 0.0187
+CYS C OXT SINGLE n 1.247 0.0187 1.247 0.0187
+CYS CB SG SINGLE n 1.812 0.0100 1.812 0.0100
+CYS N H SINGLE n 1.036 0.0160 0.911 0.0200
+CYS N H2 SINGLE n 1.036 0.0160 0.911 0.0200
+CYS N H3 SINGLE n 1.036 0.0160 0.911 0.0200
+CYS CA HA SINGLE n 1.089 0.0100 0.985 0.0200
+CYS CB HB3 SINGLE n 1.089 0.0100 0.979 0.0172
+CYS CB HB2 SINGLE n 1.089 0.0100 0.979 0.0172
+CYS SG HG SINGLE n 1.338 0.0100 1.203 0.0200
+
+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
+CYS CA N H 109.671 1.50
+CYS CA N H2 109.671 1.50
+CYS CA N H3 109.671 1.50
+CYS H N H2 109.028 2.41
+CYS H N H3 109.028 2.41
+CYS H2 N H3 109.028 2.41
+CYS N CA C 109.494 1.50
+CYS N CA CB 110.827 1.50
+CYS N CA HA 107.983 1.50
+CYS C CA CB 109.612 2.06
+CYS C CA HA 108.606 1.50
+CYS CB CA HA 108.443 1.50
+CYS CA C O 117.134 1.50
+CYS CA C OXT 117.134 1.50
+CYS O C OXT 125.732 1.50
+CYS CA CB SG 113.455 1.50
+CYS CA CB HB3 109.118 1.50
+CYS CA CB HB2 109.118 1.50
+CYS SG CB HB3 108.544 1.50
+CYS SG CB HB2 108.544 1.50
+CYS HB3 CB HB2 107.930 1.50
+CYS CB SG HG 97.249 3.00
+
+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
+CYS chi1 N CA CB SG 60.000 10.0 3
+CYS chi2 CA CB SG HG 180.000 10.0 3
+CYS sp3_sp3_1 C CA N H 180.000 10.0 3
+CYS sp2_sp3_1 O C CA N 0.000 10.0 6
+
+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
+CYS chir_1 CA N CB C negative
+
+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
+CYS plan-1 C 0.020
+CYS plan-1 CA 0.020
+CYS plan-1 O 0.020
+CYS plan-1 OXT 0.020
+
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+CYS SMILES ACDLabs 10.04 O=C(O)C(N)CS
+CYS SMILES_CANONICAL CACTVS 3.341 N[C@@H](CS)C(O)=O
+CYS SMILES CACTVS 3.341 N[CH](CS)C(O)=O
+CYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C([C@@H](C(=O)O)N)S
+CYS SMILES "OpenEye OEToolkits" 1.5.0 C(C(C(=O)O)N)S
+CYS InChI InChI 1.03 InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
+CYS InChIKey InChI 1.03 XUJNEKJLAYXESH-REOHCLBHSA-N
+
+loop_
+_pdbx_chem_comp_description_generator.comp_id
+_pdbx_chem_comp_description_generator.program_name
+_pdbx_chem_comp_description_generator.program_version
+_pdbx_chem_comp_description_generator.descriptor
+CYS acedrg 243 "dictionary generator"
+CYS acedrg_database 11 "data source"
+CYS rdkit 2017.03.2 "Chemoinformatics tool"
+CYS refmac5 5.8.0238 "optimization tool"

package/baby-gru/monomers/d/DA.cif

@@ -0,0 +1,266 @@
+#
+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
+DA    DA        "2'-DEOXYADENOSINE-5'-MONOPHOSPHATE"     DNA     34     22     .     
+#
+data_comp_DA
+#
+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.x
+_chem_comp_atom.y
+_chem_comp_atom.z
+DA      OP3     O       OP      -1      -6.497      8.522       9.951       
+DA      P       P       P       0       -5.346      9.062       9.122       
+DA      OP1     O       O       0       -4.898      10.441      9.565       
+DA      OP2     O       OP      -1      -5.605      8.977       7.630       
+DA      "O5'"   O       O2      0       -4.097      8.080       9.408       
+DA      "C5'"   C       CH2     0       -3.640      7.912       10.774      
+DA      "C4'"   C       CH1     0       -2.470      6.958       10.801      
+DA      "O4'"   O       O2      0       -2.888      5.686       10.260      
+DA      "C3'"   C       CH1     0       -1.251      7.408       9.993       
+DA      "O3'"   O       OH1     0       -0.049      7.159       10.716      
+DA      "C2'"   C       CH2     0       -1.324      6.542       8.739       
+DA      "C1'"   C       CH1     0       -1.962      5.267       9.263       
+DA      N9      N       NR5     0       -2.687      4.489       8.258       
+DA      C8      C       CR15    0       -3.753      4.911       7.501       
+DA      N7      N       NRD5    0       -4.206      3.997       6.680       
+DA      C5      C       CR56    0       -3.393      2.896       6.907       
+DA      C6      C       CR6     0       -3.368      1.602       6.342       
+DA      N6      N       NH2     0       -4.214      1.192       5.400       
+DA      N1      N       NRD6    0       -2.423      0.736       6.793       
+DA      C2      C       CR16    0       -1.573      1.156       7.744       
+DA      N3      N       NRD6    0       -1.504      2.345       8.344       
+DA      C4      C       CR56    0       -2.450      3.184       7.880       
+DA      "H5'"   H       H       0       -4.373      7.554       11.332      
+DA      "H5''"  H       H       0       -3.363      8.786       11.145      
+DA      "H4'"   H       H       0       -2.203      6.829       11.743      
+DA      "H3'"   H       H       0       -1.322      8.365       9.759       
+DA      "HO3'"  H       H       0       0.583       7.601       10.361      
+DA      "H2'"   H       H       0       -0.433      6.369       8.376       
+DA      "H2''"  H       H       0       -1.875      6.962       8.051       
+DA      "H1'"   H       H       0       -1.264      4.700       9.685       
+DA      H8      H       H       0       -4.120      5.776       7.565       
+DA      H61     H       H       0       -4.304      0.334       5.236       
+DA      H62     H       H       0       -4.679      1.782       4.946       
+DA      H2      H       H       0       -0.933      0.520       8.026       
+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.aromatic
+_chem_comp_bond.value_dist_nucleus
+_chem_comp_bond.value_dist_nucleus_esd
+_chem_comp_bond.value_dist
+_chem_comp_bond.value_dist_esd
+DA        OP3           P      SINGLE       n     1.517  0.0192     1.517  0.0192
+DA          P         OP1      DOUBLE       n     1.517  0.0192     1.517  0.0192
+DA          P         OP2      SINGLE       n     1.517  0.0192     1.517  0.0192
+DA          P       "O5'"      SINGLE       n     1.614  0.0178     1.614  0.0178
+DA      "O5'"       "C5'"      SINGLE       n     1.450  0.0166     1.450  0.0166
+DA      "C5'"       "C4'"      SINGLE       n     1.509  0.0100     1.509  0.0100
+DA      "C4'"       "O4'"      SINGLE       n     1.442  0.0100     1.442  0.0100
+DA      "C4'"       "C3'"      SINGLE       n     1.526  0.0115     1.526  0.0115
+DA      "O4'"       "C1'"      SINGLE       n     1.425  0.0100     1.425  0.0100
+DA      "C3'"       "O3'"      SINGLE       n     1.424  0.0100     1.424  0.0100
+DA      "C3'"       "C2'"      SINGLE       n     1.526  0.0101     1.526  0.0101
+DA      "C2'"       "C1'"      SINGLE       n     1.521  0.0118     1.521  0.0118
+DA      "C1'"          N9      SINGLE       n     1.462  0.0111     1.462  0.0111
+DA         N9          C8      SINGLE       y     1.373  0.0100     1.373  0.0100
+DA         N9          C4      SINGLE       y     1.377  0.0100     1.377  0.0100
+DA         C8          N7      DOUBLE       y     1.310  0.0100     1.310  0.0100
+DA         N7          C5      SINGLE       y     1.388  0.0100     1.388  0.0100
+DA         C5          C6      SINGLE       y     1.408  0.0100     1.408  0.0100
+DA         C5          C4      DOUBLE       y     1.381  0.0100     1.381  0.0100
+DA         C6          N6      SINGLE       n     1.330  0.0100     1.330  0.0100
+DA         C6          N1      DOUBLE       y     1.354  0.0100     1.354  0.0100
+DA         N1          C2      SINGLE       y     1.339  0.0100     1.339  0.0100
+DA         C2          N3      DOUBLE       y     1.330  0.0100     1.330  0.0100
+DA         N3          C4      SINGLE       y     1.343  0.0100     1.343  0.0100
+DA      "C5'"       "H5'"      SINGLE       n     1.089  0.0100     0.989  0.0200
+DA      "C5'"      "H5''"      SINGLE       n     1.089  0.0100     0.989  0.0200
+DA      "C4'"       "H4'"      SINGLE       n     1.089  0.0100     0.987  0.0170
+DA      "C3'"       "H3'"      SINGLE       n     1.089  0.0100     0.988  0.0189
+DA      "O3'"      "HO3'"      SINGLE       n     0.970  0.0120     0.849  0.0200
+DA      "C2'"       "H2'"      SINGLE       n     1.089  0.0100     0.977  0.0113
+DA      "C2'"      "H2''"      SINGLE       n     1.089  0.0100     0.977  0.0113
+DA      "C1'"       "H1'"      SINGLE       n     1.089  0.0100     0.993  0.0101
+DA         C8          H8      SINGLE       n     1.082  0.0130     0.942  0.0170
+DA         N6         H61      SINGLE       n     1.016  0.0100     0.877  0.0200
+DA         N6         H62      SINGLE       n     1.016  0.0100     0.877  0.0200
+DA         C2          H2      SINGLE       n     1.082  0.0130     0.945  0.0200
+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
+DA        OP3           P         OP1     112.864    1.69
+DA        OP3           P         OP2     112.864    1.69
+DA        OP3           P       "O5'"     105.808    2.07
+DA        OP1           P         OP2     112.864    1.69
+DA        OP1           P       "O5'"     105.808    2.07
+DA        OP2           P       "O5'"     105.808    2.07
+DA          P       "O5'"       "C5'"     118.783    1.50
+DA      "O5'"       "C5'"       "C4'"     109.342    1.50
+DA      "O5'"       "C5'"       "H5'"     109.845    1.50
+DA      "O5'"       "C5'"      "H5''"     109.845    1.50
+DA      "C4'"       "C5'"       "H5'"     109.624    1.50
+DA      "C4'"       "C5'"      "H5''"     109.624    1.50
+DA      "H5'"       "C5'"      "H5''"     108.472    1.50
+DA      "C5'"       "C4'"       "O4'"     109.123    1.50
+DA      "C5'"       "C4'"       "C3'"     114.866    1.63
+DA      "C5'"       "C4'"       "H4'"     108.268    1.50
+DA      "O4'"       "C4'"       "C3'"     105.506    1.50
+DA      "O4'"       "C4'"       "H4'"     108.947    1.50
+DA      "C3'"       "C4'"       "H4'"     109.069    1.50
+DA      "C4'"       "O4'"       "C1'"     108.795    1.50
+DA      "C4'"       "C3'"       "O3'"     110.527    2.37
+DA      "C4'"       "C3'"       "C2'"     102.433    1.50
+DA      "C4'"       "C3'"       "H3'"     110.775    1.50
+DA      "O3'"       "C3'"       "C2'"     111.424    1.96
+DA      "O3'"       "C3'"       "H3'"     110.713    1.50
+DA      "C2'"       "C3'"       "H3'"     110.846    1.50
+DA      "C3'"       "O3'"      "HO3'"     109.026    2.38
+DA      "C3'"       "C2'"       "C1'"     102.663    1.50
+DA      "C3'"       "C2'"       "H2'"     111.194    1.50
+DA      "C3'"       "C2'"      "H2''"     111.194    1.50
+DA      "C1'"       "C2'"       "H2'"     111.213    1.50
+DA      "C1'"       "C2'"      "H2''"     111.213    1.50
+DA      "H2'"       "C2'"      "H2''"     109.148    1.50
+DA      "O4'"       "C1'"       "C2'"     106.035    1.50
+DA      "O4'"       "C1'"          N9     108.236    1.50
+DA      "O4'"       "C1'"       "H1'"     109.059    1.50
+DA      "C2'"       "C1'"          N9     114.190    1.67
+DA      "C2'"       "C1'"       "H1'"     109.272    1.50
+DA         N9       "C1'"       "H1'"     109.282    1.50
+DA      "C1'"          N9          C8     127.636    2.81
+DA      "C1'"          N9          C4     126.671    2.93
+DA         C8          N9          C4     105.693    1.50
+DA         N9          C8          N7     113.469    1.50
+DA         N9          C8          H8     123.206    1.50
+DA         N7          C8          H8     123.326    1.50
+DA         C8          N7          C5     104.739    1.50
+DA         N7          C5          C6     132.250    1.50
+DA         N7          C5          C4     110.483    1.50
+DA         C6          C5          C4     117.267    1.50
+DA         C5          C6          N6     123.792    1.50
+DA         C5          C6          N1     117.409    1.50
+DA         N6          C6          N1     118.799    1.50
+DA         C6          N6         H61     119.723    1.50
+DA         C6          N6         H62     119.723    1.50
+DA        H61          N6         H62     120.554    1.88
+DA         C6          N1          C2     118.521    1.50
+DA         N1          C2          N3     129.332    1.50
+DA         N1          C2          H2     115.313    1.50
+DA         N3          C2          H2     115.355    1.50
+DA         C2          N3          C4     110.982    1.50
+DA         N9          C4          C5     105.616    1.50
+DA         N9          C4          N3     127.895    1.50
+DA         C5          C4          N3     126.489    1.50
+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
+DA      C2e-chi         "O4'"     "C1'"     N9        C4        210.000       10.000    6     
+DA      C2e-nyu0        "C4'"     "O4'"     "C1'"     "C2'"     340.700       6.300     1     
+DA      C2e-nyu1        "O4'"     "C1'"     "C2'"     "C3'"     32.800        4.900     1     
+DA      C2e-nyu2        "C1'"     "C2'"     "C3'"     "C4'"     326.9         3.600     1     
+DA      C2e-nyu3        "C2'"     "C3'"     "C4'"     "O4'"     22.600        4.500     1     
+DA      C2e-nyu4        "C3'"     "C4'"     "O4'"     "C1'"     357.700       6.100     1     
+DA      C3e-chi         "O4'"     "C1'"     N9        C4        210.000       10.000    6     
+DA      C3e-nyu0        "C4'"     "O4'"     "C1'"     "C2'"     2.8           6.100     1     
+DA      C3e-nyu1        "O4'"     "C1'"     "C2'"     "C3'"     335.00        4.900     1     
+DA      C3e-nyu2        "C1'"     "C2'"     "C3'"     "C4'"     35.9          2.800     1     
+DA      C3e-nyu3        "C2'"     "C3'"     "C4'"     "O4'"     324.700       3.100     1     
+DA      C3e-nyu4        "C3'"     "C4'"     "O4'"     "C1'"     20.500        5.100     1     
+DA      alpha           "C5'"     "O5'"     P         OP3       -60.000       10.00     3     
+DA      beta            P         "O5'"     "C5'"     "C4'"     180.000       10.00     3     
+DA      epsi            "C4'"     "C3'"     "O3'"     "HO3'"    180.000       10.00     3     
+DA      gamma           "O5'"     "C5'"     "C4'"     "C3'"     180.000       10.00     3     
+DA              const_14          N7          C8          N9       "C1'"     180.000    10.0     2
+DA              const_26          C5          C4          N9       "C1'"     180.000    10.0     2
+DA              const_17          N9          C8          N7          C5       0.000    10.0     2
+DA              const_20          C6          C5          N7          C8     180.000    10.0     2
+DA       const_sp2_sp2_4          N7          C5          C6          N6       0.000     5.0     2
+DA              const_21          N9          C4          C5          N7       0.000    10.0     2
+DA             sp2_sp2_1          C5          C6          N6         H61     180.000     5.0     2
+DA       const_sp2_sp2_6          N6          C6          N1          C2     180.000     5.0     2
+DA       const_sp2_sp2_7          N3          C2          N1          C6       0.000     5.0     2
+DA       const_sp2_sp2_9          N1          C2          N3          C4       0.000     5.0     2
+DA              const_12          N9          C4          N3          C2     180.000    10.0     2
+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
+DA   chir_1    P    "O5'"    OP3    OP2    both
+DA   chir_2    "C4'"    "O4'"    "C3'"    "C5'"    negative
+DA   chir_3    "C3'"    "O3'"    "C4'"    "C2'"    positive
+DA   chir_4    "C1'"    "O4'"    N9    "C2'"    negative
+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
+DA   plan-1       "C1'"   0.020
+DA   plan-1          C2   0.020
+DA   plan-1          C4   0.020
+DA   plan-1          C5   0.020
+DA   plan-1          C6   0.020
+DA   plan-1          C8   0.020
+DA   plan-1          H2   0.020
+DA   plan-1          H8   0.020
+DA   plan-1          N1   0.020
+DA   plan-1          N3   0.020
+DA   plan-1          N6   0.020
+DA   plan-1          N7   0.020
+DA   plan-1          N9   0.020
+DA   plan-2          C6   0.020
+DA   plan-2         H61   0.020
+DA   plan-2         H62   0.020
+DA   plan-2          N6   0.020
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+DA           SMILES              ACDLabs 10.04                                                                                                          O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
+DA SMILES_CANONICAL               CACTVS 3.341                                                                                         Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
+DA           SMILES               CACTVS 3.341                                                                                             Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
+DA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0                                                                                       c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N
+DA           SMILES "OpenEye OEToolkits" 1.5.0                                                                                                    c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N
+DA            InChI                InChI  1.03 InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
+DA         InChIKey                InChI  1.03                                                                                                                    KHWCHTKSEGGWEX-RRKCRQDMSA-N
+loop_
+_pdbx_chem_comp_description_generator.comp_id
+_pdbx_chem_comp_description_generator.program_name
+_pdbx_chem_comp_description_generator.program_version
+_pdbx_chem_comp_description_generator.descriptor
+DA  acedrg               243         "dictionary generator"                  
+DA  acedrg_database      11          "data source"                           
+DA  rdkit                2017.03.2   "Chemoinformatics tool"
+DA  refmac5              5.8.0238    "optimization tool"