File: TTD.cif

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global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
TTD      TTD 'CIS-SYN CYCLOBUTANE THYMINE DIMER   ' non-polymer        66  41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TTD
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 TTD           O4T    O    O         0.000      0.000    0.000    0.000
 TTD           C4T    C    C         0.000     -1.190    0.322   -0.040
 TTD           N3T    N    NH1       0.000     -1.625    1.450   -0.723
 TTD           HT     H    H         0.000     -0.895    2.058   -1.064
 TTD           C2T    C    C         0.000     -2.928    1.862   -1.006
 TTD           O2T    O    O         0.000     -3.118    2.927   -1.604
 TTD           C5T    C    CT        0.000     -2.308   -0.445    0.665
 TTD           C5M    C    CH3       0.000     -1.939   -1.921    0.732
 TTD           H73    H    H         0.000     -2.667   -2.442    1.299
 TTD           H72    H    H         0.000     -1.903   -2.321   -0.248
 TTD           H71    H    H         0.000     -0.991   -2.027    1.191
 TTD           C5     C    CT        0.000     -2.789    0.120    2.040
 TTD           C5A    C    CH3       0.000     -2.321   -0.672    3.247
 TTD           H5A3   H    H         0.000     -3.106   -0.729    3.955
 TTD           H5A2   H    H         0.000     -2.048   -1.648    2.942
 TTD           H5A1   H    H         0.000     -1.486   -0.190    3.682
 TTD           C4     C    C         0.000     -2.625    1.637    2.304
 TTD           O4     O    O         0.000     -1.541    2.186    2.523
 TTD           N3     N    NH1       0.000     -3.819    2.361    2.292
 TTD           HN3    H    H         0.000     -3.722    3.365    2.229
 TTD           C2     C    C         0.000     -5.133    1.881    2.356
 TTD           O2     O    O         0.000     -6.068    2.644    2.615
 TTD           C6T    C    CH1       0.000     -3.764   -0.278    0.147
 TTD           H6T    H    H         0.000     -4.093   -1.165   -0.412
 TTD           N1T    N    NT        0.000     -3.968    0.973   -0.649
 TTD           C1R    C    CH1       0.000     -5.226    1.178   -1.380
 TTD           H1R    H    H         0.000     -5.520    2.231   -1.269
 TTD           C2R    C    CH2       0.000     -5.089    0.871   -2.882
 TTD           H2R1   H    H         0.000     -4.077    0.559   -3.147
 TTD           H2R2   H    H         0.000     -5.383    1.719   -3.504
 TTD           "C3'"  C    CH1       0.000     -6.050   -0.280   -3.107
 TTD           H1     H    H         0.000     -5.554   -1.240   -2.906
 TTD           "O3'"  O    OH1       0.000     -6.600   -0.272   -4.407
 TTD           "HO3'" H    H         0.000     -5.908   -0.052   -5.043
 TTD           "C4'"  C    CH1       0.000     -7.096    0.008   -2.053
 TTD           "H4'"  H    H         0.000     -7.676    0.888   -2.363
 TTD           O4R    O    O2        0.000     -6.306    0.358   -0.903
 TTD           C5R    C    CH2       0.000     -8.061   -1.130   -1.754
 TTD           H5R1   H    H         0.000     -8.650   -1.337   -2.650
 TTD           H5R2   H    H         0.000     -8.727   -0.824   -0.944
 TTD           O5R    O    O2        0.000     -7.353   -2.300   -1.370
 TTD           PB     P    P         0.000     -8.105   -3.397   -0.446
 TTD           O4P    O    OP       -0.500     -7.055   -4.418   -0.215
 TTD           O5P    O    OP       -0.500     -9.366   -3.940   -1.006
 TTD           O3R    O    O2        0.000     -8.272   -2.688    1.003
 TTD           C6     C    CH1       0.000     -4.193   -0.361    1.648
 TTD           H6     H    H         0.000     -4.336   -1.408    1.948
 TTD           N1     N    N         0.000     -5.275    0.491    2.205
 TTD           "C1'"  C    CH1       0.000     -6.459   -0.140    2.833
 TTD           "H1'"  H    H         0.000     -6.886    0.566    3.559
 TTD           "O4'"  O    O2        0.000     -6.086   -1.350    3.535
 TTD           "C2'"  C    CH2       0.000     -7.547   -0.540    1.855
 TTD           "H2'"  H    H         0.000     -7.525    0.038    0.928
 TTD           "H2''" H    H         0.000     -8.550   -0.494    2.286
 TTD           C3R    C    CH1       0.000     -7.187   -1.979    1.562
 TTD           H3R    H    H         0.000     -6.311   -2.030    0.900
 TTD           C4R    C    CH1       0.000     -6.826   -2.448    2.962
 TTD           H4R    H    H         0.000     -7.748   -2.603    3.540
 TTD           "C5'"  C    CH2       0.000     -5.997   -3.716    2.997
 TTD           "H5''" H    H         0.000     -5.060   -3.561    2.458
 TTD           "H5'"  H    H         0.000     -6.551   -4.535    2.532
 TTD           "O5'"  O    O2        0.000     -5.719   -4.040    4.348
 TTD           P      P    P         0.000     -4.841   -5.363    4.661
 TTD           OP3    O    OP       -0.666     -5.597   -6.452    3.931
 TTD           OP1    O    OP       -0.666     -4.593   -5.632    6.129
 TTD           OP2    O    OP       -0.666     -3.598   -5.177    3.819
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
 TTD      O4T    n/a    C4T    START
 TTD      C4T    O4T    C5T    .
 TTD      N3T    C4T    C2T    .
 TTD      HT     N3T    .      .
 TTD      C2T    N3T    O2T    .
 TTD      O2T    C2T    .      .
 TTD      C5T    C4T    C6T    .
 TTD      C5M    C5T    H71    .
 TTD      H73    C5M    .      .
 TTD      H72    C5M    .      .
 TTD      H71    C5M    .      .
 TTD      C5     C5T    C4     .
 TTD      C5A    C5     H5A1   .
 TTD      H5A3   C5A    .      .
 TTD      H5A2   C5A    .      .
 TTD      H5A1   C5A    .      .
 TTD      C4     C5     N3     .
 TTD      O4     C4     .      .
 TTD      N3     C4     C2     .
 TTD      HN3    N3     .      .
 TTD      C2     N3     O2     .
 TTD      O2     C2     .      .
 TTD      C6T    C5T    C6     .
 TTD      H6T    C6T    .      .
 TTD      N1T    C6T    C1R    .
 TTD      C1R    N1T    C2R    .
 TTD      H1R    C1R    .      .
 TTD      C2R    C1R    "C3'"  .
 TTD      H2R1   C2R    .      .
 TTD      H2R2   C2R    .      .
 TTD      "C3'"  C2R    "C4'"  .
 TTD      H1     "C3'"  .      .
 TTD      "O3'"  "C3'"  "HO3'" .
 TTD      "HO3'" "O3'"  .      .
 TTD      "C4'"  "C3'"  C5R    .
 TTD      "H4'"  "C4'"  .      .
 TTD      O4R    "C4'"  .      .
 TTD      C5R    "C4'"  O5R    .
 TTD      H5R1   C5R    .      .
 TTD      H5R2   C5R    .      .
 TTD      O5R    C5R    PB     .
 TTD      PB     O5R    O3R    .
 TTD      O4P    PB     .      .
 TTD      O5P    PB     .      .
 TTD      O3R    PB     .      .
 TTD      C6     C6T    N1     .
 TTD      H6     C6     .      .
 TTD      N1     C6     "C1'"  .
 TTD      "C1'"  N1     "C2'"  .
 TTD      "H1'"  "C1'"  .      .
 TTD      "O4'"  "C1'"  .      .
 TTD      "C2'"  "C1'"  C3R    .
 TTD      "H2'"  "C2'"  .      .
 TTD      "H2''" "C2'"  .      .
 TTD      C3R    "C2'"  C4R    .
 TTD      H3R    C3R    .      .
 TTD      C4R    C3R    "C5'"  .
 TTD      H4R    C4R    .      .
 TTD      "C5'"  C4R    "O5'"  .
 TTD      "H5''" "C5'"  .      .
 TTD      "H5'"  "C5'"  .      .
 TTD      "O5'"  "C5'"  P      .
 TTD      P      "O5'"  OP2    .
 TTD      OP3    P      .      .
 TTD      OP1    P      .      .
 TTD      OP2    P      .      END
 TTD      C4R    "O4'"  .    ADD
 TTD      C3R    O3R    .    ADD
 TTD      N1     C2     .    ADD
 TTD      C5     C6     .    ADD
 TTD      O4R    C1R    .    ADD
 TTD      N1T    C2T    .    ADD
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
 TTD      OP1    P         deloc       1.510    0.020
 TTD      OP2    P         deloc       1.510    0.020
 TTD      OP3    P         deloc       1.510    0.020
 TTD      P      "O5'"     single      1.610    0.020
 TTD      "O5'"  "C5'"     single      1.426    0.020
 TTD      "C5'"  C4R       single      1.524    0.020
 TTD      "H5'"  "C5'"     single      1.092    0.020
 TTD      "H5''" "C5'"     single      1.092    0.020
 TTD      C4R    "O4'"     single      1.426    0.020
 TTD      C4R    C3R       single      1.524    0.020
 TTD      H4R    C4R       single      1.099    0.020
 TTD      "O4'"  "C1'"     single      1.426    0.020
 TTD      C3R    O3R       single      1.426    0.020
 TTD      C3R    "C2'"     single      1.524    0.020
 TTD      H3R    C3R       single      1.099    0.020
 TTD      O3R    PB        single      1.610    0.020
 TTD      "C2'"  "C1'"     single      1.524    0.020
 TTD      "H2'"  "C2'"     single      1.092    0.020
 TTD      "H2''" "C2'"     single      1.092    0.020
 TTD      "C1'"  N1        single      1.455    0.020
 TTD      "H1'"  "C1'"     single      1.099    0.020
 TTD      N1     C2        single      1.330    0.020
 TTD      N1     C6        single      1.455    0.020
 TTD      O2     C2        double      1.220    0.020
 TTD      C2     N3        single      1.330    0.020
 TTD      N3     C4        single      1.330    0.020
 TTD      HN3    N3        single      1.010    0.020
 TTD      O4     C4        double      1.220    0.020
 TTD      C4     C5        single      1.507    0.020
 TTD      C5A    C5        single      1.524    0.020
 TTD      C5     C6        single      1.524    0.020
 TTD      C5     C5T       single      1.524    0.020
 TTD      H5A1   C5A       single      1.059    0.020
 TTD      H5A2   C5A       single      1.059    0.020
 TTD      H5A3   C5A       single      1.059    0.020
 TTD      C6     C6T       single      1.524    0.020
 TTD      H6     C6        single      1.099    0.020
 TTD      O5P    PB        deloc       1.510    0.020
 TTD      O4P    PB        deloc       1.510    0.020
 TTD      PB     O5R       single      1.610    0.020
 TTD      O5R    C5R       single      1.426    0.020
 TTD      C5R    "C4'"     single      1.524    0.020
 TTD      H5R1   C5R       single      1.092    0.020
 TTD      H5R2   C5R       single      1.092    0.020
 TTD      O4R    C1R       single      1.426    0.020
 TTD      O4R    "C4'"     single      1.426    0.020
 TTD      C2R    C1R       single      1.524    0.020
 TTD      "C3'"  C2R       single      1.524    0.020
 TTD      H2R1   C2R       single      1.092    0.020
 TTD      H2R2   C2R       single      1.092    0.020
 TTD      C1R    N1T       single      1.469    0.020
 TTD      H1R    C1R       single      1.099    0.020
 TTD      N1T    C2T       single      1.416    0.020
 TTD      N1T    C6T       single      1.469    0.020
 TTD      O2T    C2T       double      1.220    0.020
 TTD      C2T    N3T       single      1.330    0.020
 TTD      N3T    C4T       single      1.330    0.020
 TTD      HT     N3T       single      1.010    0.020
 TTD      C4T    O4T       double      1.220    0.020
 TTD      C5T    C4T       single      1.507    0.020
 TTD      C5M    C5T       single      1.524    0.020
 TTD      C6T    C5T       single      1.524    0.020
 TTD      H71    C5M       single      1.059    0.020
 TTD      H72    C5M       single      1.059    0.020
 TTD      H73    C5M       single      1.059    0.020
 TTD      H6T    C6T       single      1.099    0.020
 TTD      "C4'"  "C3'"     single      1.524    0.020
 TTD      "H4'"  "C4'"     single      1.099    0.020
 TTD      "O3'"  "C3'"     single      1.432    0.020
 TTD      H1     "C3'"     single      1.099    0.020
 TTD      "HO3'" "O3'"     single      0.967    0.020
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
 TTD      O4T    C4T    N3T     123.000    3.000
 TTD      O4T    C4T    C5T     120.500    3.000
 TTD      N3T    C4T    C5T     116.500    3.000
 TTD      C4T    N3T    HT      120.000    3.000
 TTD      C4T    N3T    C2T     120.000    3.000
 TTD      HT     N3T    C2T     120.000    3.000
 TTD      N3T    C2T    O2T     123.000    3.000
 TTD      N3T    C2T    N1T     120.000    3.000
 TTD      O2T    C2T    N1T     120.000    3.000
 TTD      C4T    C5T    C5M     109.470    3.000
 TTD      C4T    C5T    C5      111.000    3.000
 TTD      C4T    C5T    C6T     109.470    3.000
 TTD      C5M    C5T    C5      111.000    3.000
 TTD      C5M    C5T    C6T     111.000    3.000
 TTD      C5     C5T    C6T     111.000    3.000
 TTD      C5T    C5M    H73     109.470    3.000
 TTD      C5T    C5M    H72     109.470    3.000
 TTD      C5T    C5M    H71     109.470    3.000
 TTD      H73    C5M    H72     109.470    3.000
 TTD      H73    C5M    H71     109.470    3.000
 TTD      H72    C5M    H71     109.470    3.000
 TTD      C5T    C5     C5A     111.000    3.000
 TTD      C5T    C5     C4      111.000    3.000
 TTD      C5T    C5     C6      111.000    3.000
 TTD      C5A    C5     C4      109.470    3.000
 TTD      C5A    C5     C6      111.000    3.000
 TTD      C4     C5     C6      109.470    3.000
 TTD      C5     C5A    H5A3    109.470    3.000
 TTD      C5     C5A    H5A2    109.470    3.000
 TTD      C5     C5A    H5A1    109.470    3.000
 TTD      H5A3   C5A    H5A2    109.470    3.000
 TTD      H5A3   C5A    H5A1    109.470    3.000
 TTD      H5A2   C5A    H5A1    109.470    3.000
 TTD      C5     C4     O4      120.500    3.000
 TTD      C5     C4     N3      116.500    3.000
 TTD      O4     C4     N3      123.000    3.000
 TTD      C4     N3     HN3     120.000    3.000
 TTD      C4     N3     C2      120.000    3.000
 TTD      HN3    N3     C2      120.000    3.000
 TTD      N3     C2     O2      123.000    3.000
 TTD      N3     C2     N1      120.000    3.000
 TTD      O2     C2     N1      123.000    3.000
 TTD      C5T    C6T    H6T     108.340    3.000
 TTD      C5T    C6T    N1T     109.500    3.000
 TTD      C5T    C6T    C6      111.000    3.000
 TTD      H6T    C6T    N1T     109.500    3.000
 TTD      H6T    C6T    C6      108.340    3.000
 TTD      N1T    C6T    C6      109.500    3.000
 TTD      C6T    N1T    C1R     109.500    3.000
 TTD      C6T    N1T    C2T     109.470    3.000
 TTD      C1R    N1T    C2T     109.470    3.000
 TTD      N1T    C1R    H1R     109.500    3.000
 TTD      N1T    C1R    C2R     109.500    3.000
 TTD      N1T    C1R    O4R     109.500    3.000
 TTD      H1R    C1R    C2R     108.340    3.000
 TTD      H1R    C1R    O4R     109.470    3.000
 TTD      C2R    C1R    O4R     109.470    3.000
 TTD      C1R    C2R    H2R1    109.470    3.000
 TTD      C1R    C2R    H2R2    109.470    3.000
 TTD      C1R    C2R    "C3'"   111.000    3.000
 TTD      H2R1   C2R    H2R2    107.900    3.000
 TTD      H2R1   C2R    "C3'"   109.470    3.000
 TTD      H2R2   C2R    "C3'"   109.470    3.000
 TTD      C2R    "C3'"  H1      108.340    3.000
 TTD      C2R    "C3'"  "O3'"   109.470    3.000
 TTD      C2R    "C3'"  "C4'"   111.000    3.000
 TTD      H1     "C3'"  "O3'"   109.470    3.000
 TTD      H1     "C3'"  "C4'"   108.340    3.000
 TTD      "O3'"  "C3'"  "C4'"   109.470    3.000
 TTD      "C3'"  "O3'"  "HO3'"  109.470    3.000
 TTD      "C3'"  "C4'"  "H4'"   108.340    3.000
 TTD      "C3'"  "C4'"  O4R     109.470    3.000
 TTD      "C3'"  "C4'"  C5R     111.000    3.000
 TTD      "H4'"  "C4'"  O4R     109.470    3.000
 TTD      "H4'"  "C4'"  C5R     108.340    3.000
 TTD      O4R    "C4'"  C5R     109.470    3.000
 TTD      "C4'"  O4R    C1R     111.800    3.000
 TTD      "C4'"  C5R    H5R1    109.470    3.000
 TTD      "C4'"  C5R    H5R2    109.470    3.000
 TTD      "C4'"  C5R    O5R     109.470    3.000
 TTD      H5R1   C5R    H5R2    107.900    3.000
 TTD      H5R1   C5R    O5R     109.470    3.000
 TTD      H5R2   C5R    O5R     109.470    3.000
 TTD      C5R    O5R    PB      120.500    3.000
 TTD      O5R    PB     O4P     108.200    3.000
 TTD      O5R    PB     O5P     108.200    3.000
 TTD      O5R    PB     O3R     102.600    3.000
 TTD      O4P    PB     O5P     119.900    3.000
 TTD      O4P    PB     O3R     108.200    3.000
 TTD      O5P    PB     O3R     108.200    3.000
 TTD      PB     O3R    C3R     120.500    3.000
 TTD      C6T    C6     H6      108.340    3.000
 TTD      C6T    C6     N1      105.000    3.000
 TTD      C6T    C6     C5      111.000    3.000
 TTD      H6     C6     N1      109.470    3.000
 TTD      H6     C6     C5      108.340    3.000
 TTD      N1     C6     C5      109.500    3.000
 TTD      C6     N1     "C1'"   120.000    3.000
 TTD      C6     N1     C2      121.000    3.000
 TTD      "C1'"  N1     C2      121.000    3.000
 TTD      N1     "C1'"  "H1'"   109.470    3.000
 TTD      N1     "C1'"  "O4'"   109.500    3.000
 TTD      N1     "C1'"  "C2'"   105.000    3.000
 TTD      "H1'"  "C1'"  "O4'"   109.470    3.000
 TTD      "H1'"  "C1'"  "C2'"   108.340    3.000
 TTD      "O4'"  "C1'"  "C2'"   109.470    3.000
 TTD      "C1'"  "O4'"  C4R     111.800    3.000
 TTD      "C1'"  "C2'"  "H2'"   109.470    3.000
 TTD      "C1'"  "C2'"  "H2''"  109.470    3.000
 TTD      "C1'"  "C2'"  C3R     111.000    3.000
 TTD      "H2'"  "C2'"  "H2''"  107.900    3.000
 TTD      "H2'"  "C2'"  C3R     109.470    3.000
 TTD      "H2''" "C2'"  C3R     109.470    3.000
 TTD      "C2'"  C3R    H3R     108.340    3.000
 TTD      "C2'"  C3R    C4R     111.000    3.000
 TTD      "C2'"  C3R    O3R     109.470    3.000
 TTD      H3R    C3R    C4R     108.340    3.000
 TTD      H3R    C3R    O3R     109.470    3.000
 TTD      C4R    C3R    O3R     109.470    3.000
 TTD      C3R    C4R    H4R     108.340    3.000
 TTD      C3R    C4R    "C5'"   111.000    3.000
 TTD      C3R    C4R    "O4'"   109.470    3.000
 TTD      H4R    C4R    "C5'"   108.340    3.000
 TTD      H4R    C4R    "O4'"   109.470    3.000
 TTD      "C5'"  C4R    "O4'"   109.470    3.000
 TTD      C4R    "C5'"  "H5''"  109.470    3.000
 TTD      C4R    "C5'"  "H5'"   109.470    3.000
 TTD      C4R    "C5'"  "O5'"   109.470    3.000
 TTD      "H5''" "C5'"  "H5'"   107.900    3.000
 TTD      "H5''" "C5'"  "O5'"   109.470    3.000
 TTD      "H5'"  "C5'"  "O5'"   109.470    3.000
 TTD      "C5'"  "O5'"  P       120.500    3.000
 TTD      "O5'"  P      OP3     108.200    3.000
 TTD      "O5'"  P      OP1     108.200    3.000
 TTD      "O5'"  P      OP2     108.200    3.000
 TTD      OP3    P      OP1     119.900    3.000
 TTD      OP3    P      OP2     119.900    3.000
 TTD      OP1    P      OP2     119.900    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
 TTD      CONST_1  O4T    C4T    N3T    C2T      180.000    0.000   0
 TTD      CONST_2  C4T    N3T    C2T    O2T      180.000    0.000   0
 TTD      var_1    O4T    C4T    C5T    C6T     -150.000   20.000   1
 TTD      var_2    C4T    C5T    C5M    H71       54.681   20.000   1
 TTD      var_3    C4T    C5T    C5     C4        26.873   20.000   1
 TTD      var_4    C5T    C5     C6     C6T      -30.000   20.000   1
 TTD      var_5    C5T    C5     C5A    H5A1      99.808   20.000   1
 TTD      var_6    C5T    C5     C4     N3       120.000   20.000   1
 TTD      CONST_3  C5     C4     N3     C2         0.000    0.000   0
 TTD      CONST_4  C4     N3     C2     O2       150.000    0.000   0
 TTD      var_7    C4T    C5T    C6T    C6      -150.000   20.000   1
 TTD      var_8    C5T    C6T    N1T    C1R      180.000   20.000   1
 TTD      var_9    C6T    N1T    C2T    N3T        0.000   20.000   1
 TTD      var_10   C6T    N1T    C1R    C2R     -100.788   20.000   1
 TTD      var_11   N1T    C1R    C2R    "C3'"    120.000   20.000   3
 TTD      var_12   C1R    C2R    "C3'"  "C4'"     30.000   20.000   3
 TTD      var_13   C2R    "C3'"  "O3'"  "HO3'"    41.560   20.000   1
 TTD      var_14   C2R    "C3'"  "C4'"  C5R      180.000   20.000   3
 TTD      var_15   "C3'"  "C4'"  O4R    C1R       30.000   20.000   1
 TTD      var_16   "C4'"  O4R    C1R    N1T     -150.000   20.000   1
 TTD      var_17   "C3'"  "C4'"  C5R    O5R       56.477   20.000   3
 TTD      var_18   "C4'"  C5R    O5R    PB       154.974   20.000   1
 TTD      var_19   C5R    O5R    PB     O3R      -69.547   20.000   1
 TTD      var_20   O5R    PB     O3R    C3R      -44.302   20.000   1
 TTD      var_21   C5T    C6T    C6     N1       140.755   20.000   3
 TTD      var_22   C6T    C6     N1     "C1'"    120.000   20.000   3
 TTD      CONST_5  C6     N1     C2     N3       -30.000    0.000   0
 TTD      var_23   C6     N1     "C1'"  "C2'"    -84.536   20.000   3
 TTD      var_24   N1     "C1'"  "O4'"  C4R     -120.000   20.000   1
 TTD      var_25   N1     "C1'"  "C2'"  C3R       90.000   20.000   3
 TTD      var_26   "C1'"  "C2'"  C3R    C4R       30.000   20.000   3
 TTD      var_27   "C2'"  C3R    O3R    PB       122.190   20.000   1
 TTD      var_28   "C2'"  C3R    C4R    "C5'"   -150.000   20.000   3
 TTD      var_29   C3R    C4R    "O4'"  "C1'"     30.000   20.000   1
 TTD      var_30   C3R    C4R    "C5'"  "O5'"    179.505   20.000   3
 TTD      var_31   C4R    "C5'"  "O5'"  P        179.954   20.000   1
 TTD      var_32   "C5'"  "O5'"  P      OP2       53.209   20.000   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
 TTD      chir_01  C4R    "C5'"  "O4'"  C3R       negativ
 TTD      chir_02  C3R    C4R    O3R    "C2'"     negativ
 TTD      chir_03  "C1'"  "O4'"  "C2'"  N1        positiv
 TTD      chir_04  C5     C4     C5A    C6        negativ
 TTD      chir_05  C6     N1     C5     C6T       positiv
 TTD      chir_06  C1R    O4R    C2R    N1T       positiv
 TTD      chir_07  N1T    C1R    C2T    C6T       positiv
 TTD      chir_08  C5T    C5     C4T    C5M       negativ
 TTD      chir_09  C6T    C6     N1T    C5T       negativ
 TTD      chir_10  "C4'"  C5R    O4R    "C3'"     negativ
 TTD      chir_11  "C3'"  C2R    "C4'"  "O3'"     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
 TTD      plan-1    N1        0.020
 TTD      plan-1    "C1'"     0.020
 TTD      plan-1    C2        0.020
 TTD      plan-1    C6        0.020
 TTD      plan-2    C2        0.020
 TTD      plan-2    N1        0.020
 TTD      plan-2    O2        0.020
 TTD      plan-2    N3        0.020
 TTD      plan-2    HN3       0.020
 TTD      plan-3    N3        0.020
 TTD      plan-3    C2        0.020
 TTD      plan-3    C4        0.020
 TTD      plan-3    HN3       0.020
 TTD      plan-4    C4        0.020
 TTD      plan-4    N3        0.020
 TTD      plan-4    O4        0.020
 TTD      plan-4    C5        0.020
 TTD      plan-4    HN3       0.020
 TTD      plan-5    C2T       0.020
 TTD      plan-5    N1T       0.020
 TTD      plan-5    O2T       0.020
 TTD      plan-5    N3T       0.020
 TTD      plan-5    HT        0.020
 TTD      plan-6    N3T       0.020
 TTD      plan-6    C2T       0.020
 TTD      plan-6    C4T       0.020
 TTD      plan-6    HT        0.020
 TTD      plan-7    C4T       0.020
 TTD      plan-7    N3T       0.020
 TTD      plan-7    O4T       0.020
 TTD      plan-7    C5T       0.020
 TTD      plan-7    HT        0.020
# ------------------------------------------------------