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
TDR      TDR 'THYMINE                             ' non-polymer        15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TDR
#
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
 TDR           O4     O    O         0.000      0.000    0.000    0.000
 TDR           C4     C    CR6       0.000     -1.189    0.001   -0.262
 TDR           N3     N    NR16      0.000     -1.603   -0.002   -1.545
 TDR           HN3    H    H         0.000     -0.904   -0.007   -2.315
 TDR           C2     C    CR6       0.000     -2.918    0.000   -1.832
 TDR           O2     O    O         0.000     -3.277    0.000   -2.995
 TDR           C5     C    CR6       0.000     -2.149   -0.001    0.778
 TDR           CM5    C    CH3       0.000     -1.712   -0.001    2.220
 TDR           H5M3   H    H         0.000     -2.086    0.864    2.702
 TDR           H5M2   H    H         0.000     -2.090   -0.865    2.703
 TDR           H5M1   H    H         0.000     -0.654   -0.004    2.269
 TDR           C6     C    CR16      0.000     -3.461    0.000    0.460
 TDR           H6     H    H         0.000     -4.211    0.000    1.242
 TDR           N1     N    NR16      0.000     -3.840    0.001   -0.854
 TDR           HN1    H    H         0.000     -4.850    0.003   -1.099
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
 TDR      O4     n/a    C4     START
 TDR      C4     O4     C5     .
 TDR      N3     C4     C2     .
 TDR      HN3    N3     .      .
 TDR      C2     N3     O2     .
 TDR      O2     C2     .      .
 TDR      C5     C4     C6     .
 TDR      CM5    C5     H5M1   .
 TDR      H5M3   CM5    .      .
 TDR      H5M2   CM5    .      .
 TDR      H5M1   CM5    .      .
 TDR      C6     C5     N1     .
 TDR      H6     C6     .      .
 TDR      N1     C6     HN1    .
 TDR      HN1    N1     .      END
 TDR      N1     C2     .    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
 TDR      N1     C2        single      1.337    0.020
 TDR      N1     C6        single      1.337    0.020
 TDR      HN1    N1        single      1.040    0.020
 TDR      O2     C2        double      1.250    0.020
 TDR      C2     N3        single      1.337    0.020
 TDR      N3     C4        single      1.337    0.020
 TDR      HN3    N3        single      1.040    0.020
 TDR      C4     O4        double      1.250    0.020
 TDR      C5     C4        single      1.487    0.020
 TDR      CM5    C5        single      1.506    0.020
 TDR      C6     C5        double      1.390    0.020
 TDR      H5M1   CM5       single      1.059    0.020
 TDR      H5M2   CM5       single      1.059    0.020
 TDR      H5M3   CM5       single      1.059    0.020
 TDR      H6     C6        single      1.083    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
 TDR      O4     C4     N3      120.000    3.000
 TDR      O4     C4     C5      120.000    3.000
 TDR      N3     C4     C5      120.000    3.000
 TDR      C4     N3     HN3     120.000    3.000
 TDR      C4     N3     C2      120.000    3.000
 TDR      HN3    N3     C2      120.000    3.000
 TDR      N3     C2     O2      120.000    3.000
 TDR      N3     C2     N1      120.000    3.000
 TDR      O2     C2     N1      120.000    3.000
 TDR      C4     C5     CM5     120.000    3.000
 TDR      C4     C5     C6      120.000    3.000
 TDR      CM5    C5     C6      120.000    3.000
 TDR      C5     CM5    H5M3    109.470    3.000
 TDR      C5     CM5    H5M2    109.470    3.000
 TDR      C5     CM5    H5M1    109.470    3.000
 TDR      H5M3   CM5    H5M2    109.470    3.000
 TDR      H5M3   CM5    H5M1    109.470    3.000
 TDR      H5M2   CM5    H5M1    109.470    3.000
 TDR      C5     C6     H6      120.000    3.000
 TDR      C5     C6     N1      120.000    3.000
 TDR      H6     C6     N1      120.000    3.000
 TDR      C6     N1     HN1     120.000    3.000
 TDR      C6     N1     C2      120.000    3.000
 TDR      HN1    N1     C2      120.000    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
 TDR      CONST_1  O4     C4     N3     C2       180.000    0.000   0
 TDR      CONST_2  C4     N3     C2     O2       180.000    0.000   0
 TDR      CONST_3  O4     C4     C5     C6       180.000    0.000   0
 TDR      var_1    C4     C5     CM5    H5M1      -0.253   20.000   1
 TDR      CONST_4  C4     C5     C6     N1         0.000    0.000   0
 TDR      CONST_5  C5     C6     N1     C2         0.000    0.000   0
 TDR      CONST_6  C6     N1     C2     N3         0.000    0.000   0
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
 TDR      plan-1    N1        0.020
 TDR      plan-1    C2        0.020
 TDR      plan-1    C6        0.020
 TDR      plan-1    HN1       0.020
 TDR      plan-1    N3        0.020
 TDR      plan-1    C4        0.020
 TDR      plan-1    C5        0.020
 TDR      plan-1    O2        0.020
 TDR      plan-1    HN3       0.020
 TDR      plan-1    O4        0.020
 TDR      plan-1    CM5       0.020
 TDR      plan-1    H6        0.020
# ------------------------------------------------------
