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
3TR      3TR '3-AMINO-1,2,4-TRIAZOLE              ' non-polymer        10   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3TR
#
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
 3TR           N3A    N    NH2       0.000      0.000    0.000    0.000
 3TR           H3A1   H    H         0.000      0.524    0.872   -0.007
 3TR           H3A2   H    H         0.000      0.516   -0.877    0.006
 3TR           C3     C    CR5       0.000     -1.396    0.006    0.001
 3TR           N2     N    NRD5      0.000     -2.155    1.076   -0.001
 3TR           N4     N    NRD5      0.000     -2.179   -1.077   -0.003
 3TR           C5     C    CR15      0.000     -3.436   -0.714    0.002
 3TR           H5     H    H         0.000     -4.289   -1.382    0.007
 3TR           N1     N    NR15      0.000     -3.486    0.628    0.000
 3TR           HN1    H    H         0.000     -4.341    1.220   -0.001
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
 3TR      N3A    n/a    C3     START
 3TR      H3A1   N3A    .      .
 3TR      H3A2   N3A    .      .
 3TR      C3     N3A    N4     .
 3TR      N2     C3     .      .
 3TR      N4     C3     C5     .
 3TR      C5     N4     N1     .
 3TR      H5     C5     .      .
 3TR      N1     C5     HN1    .
 3TR      HN1    N1     .      END
 3TR      N1     N2     .    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
 3TR      N1     N2        single      1.402    0.020
 3TR      N1     C5        single      1.350    0.020
 3TR      HN1    N1        single      1.040    0.020
 3TR      N2     C3        double      1.350    0.020
 3TR      N4     C3        single      1.350    0.020
 3TR      C3     N3A       single      1.355    0.020
 3TR      C5     N4        double      1.350    0.020
 3TR      H5     C5        single      1.083    0.020
 3TR      H3A1   N3A       single      1.010    0.020
 3TR      H3A2   N3A       single      1.010    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
 3TR      H3A1   N3A    H3A2    120.000    3.000
 3TR      H3A1   N3A    C3      120.000    3.000
 3TR      H3A2   N3A    C3      120.000    3.000
 3TR      N3A    C3     N2      108.000    3.000
 3TR      N3A    C3     N4      108.000    3.000
 3TR      N2     C3     N4      108.000    3.000
 3TR      C3     N2     N1      108.000    3.000
 3TR      C3     N4     C5      108.000    3.000
 3TR      N4     C5     H5      126.000    3.000
 3TR      N4     C5     N1      108.000    3.000
 3TR      H5     C5     N1      126.000    3.000
 3TR      C5     N1     HN1     126.000    3.000
 3TR      C5     N1     N2      108.000    3.000
 3TR      HN1    N1     N2      108.000    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
 3TR      CONST_1  H3A2   N3A    C3     N4        -0.674    0.000   0
 3TR      CONST_2  N3A    C3     N2     N1       180.000    0.000   0
 3TR      CONST_3  N3A    C3     N4     C5       180.000    0.000   0
 3TR      CONST_4  C3     N4     C5     N1         0.000    0.000   0
 3TR      CONST_5  N4     C5     N1     N2         0.000    0.000   0
 3TR      CONST_6  C5     N1     N2     C3         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
 3TR      plan-1    N1        0.020
 3TR      plan-1    N2        0.020
 3TR      plan-1    C5        0.020
 3TR      plan-1    HN1       0.020
 3TR      plan-1    C3        0.020
 3TR      plan-1    N4        0.020
 3TR      plan-1    N3A       0.020
 3TR      plan-1    H5        0.020
 3TR      plan-1    H3A1      0.020
 3TR      plan-1    H3A2      0.020
 3TR      plan-2    N3A       0.020
 3TR      plan-2    C3        0.020
 3TR      plan-2    H3A1      0.020
 3TR      plan-2    H3A2      0.020
# ------------------------------------------------------
