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
TRI      TRI '1,2,4-TRIAZOLE                      ' non-polymer         8   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TRI
#
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
 TRI           H5     H    H         0.000      0.003    0.004   -0.002
 TRI           C5     C    CR15      0.000     -1.057    0.002    0.222
 TRI           N1     N    NRD5      0.000     -2.030    0.000   -0.645
 TRI           N4     N    NR15      0.000     -1.616    0.000    1.456
 TRI           HN4    H    H         0.000     -1.118   -0.004    2.369
 TRI           C3     C    CR15      0.000     -2.957    0.003    1.258
 TRI           H3     H    H         0.000     -3.719    0.005    2.027
 TRI           N2     N    NRD5      0.000     -3.159    0.003   -0.031
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
 TRI      H5     n/a    C5     START
 TRI      C5     H5     N4     .
 TRI      N1     C5     .      .
 TRI      N4     C5     C3     .
 TRI      HN4    N4     .      .
 TRI      C3     N4     N2     .
 TRI      H3     C3     .      .
 TRI      N2     C3     .      END
 TRI      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
 TRI      N1     N2        single      1.404    0.020
 TRI      N1     C5        double      1.350    0.020
 TRI      N2     C3        double      1.350    0.020
 TRI      C3     N4        single      1.350    0.020
 TRI      H3     C3        single      1.083    0.020
 TRI      N4     C5        single      1.350    0.020
 TRI      HN4    N4        single      1.040    0.020
 TRI      C5     H5        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
 TRI      H5     C5     N1      126.000    3.000
 TRI      H5     C5     N4      126.000    3.000
 TRI      N1     C5     N4      108.000    3.000
 TRI      C5     N1     N2      108.000    3.000
 TRI      C5     N4     HN4     126.000    3.000
 TRI      C5     N4     C3      108.000    3.000
 TRI      HN4    N4     C3      126.000    3.000
 TRI      N4     C3     H3      126.000    3.000
 TRI      N4     C3     N2      108.000    3.000
 TRI      H3     C3     N2      126.000    3.000
 TRI      C3     N2     N1      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
 TRI      CONST_1  H5     C5     N1     N2       180.000    0.000   0
 TRI      CONST_2  C5     N1     N2     C3         0.000    0.000   0
 TRI      CONST_3  H5     C5     N4     C3       180.000    0.000   0
 TRI      CONST_4  C5     N4     C3     N2         0.000    0.000   0
 TRI      CONST_5  N4     C3     N2     N1         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
 TRI      plan-1    N1        0.020
 TRI      plan-1    N2        0.020
 TRI      plan-1    C5        0.020
 TRI      plan-1    C3        0.020
 TRI      plan-1    N4        0.020
 TRI      plan-1    H3        0.020
 TRI      plan-1    HN4       0.020
 TRI      plan-1    H5        0.020
# ------------------------------------------------------
