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
TA5      TA5 '2H-1,2,3-TRIAZOL-4-YLMETHANOL       ' non-polymer        12   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TA5
#
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
 TA5           OG     O    OH1       0.000      0.000    0.000    0.000
 TA5           HG     H    H         0.000      0.302   -0.835   -0.383
 TA5           CB     C    CH2       0.000     -1.236    0.382   -0.608
 TA5           HBC1   H    H         0.000     -1.890   -0.490   -0.664
 TA5           HBC2   H    H         0.000     -1.038    0.753   -1.616
 TA5           CA     C    CR5       0.000     -1.887    1.435    0.184
 TA5           C      C    CR15      0.000     -1.761    2.827    0.082
 TA5           H      H    H         0.000     -1.132    3.344   -0.632
 TA5           NT     N    NRD5      0.000     -2.532    3.421    0.997
 TA5           N2     N    NR15      0.000     -3.078    2.353    1.600
 TA5           H2     H    H         0.000     -3.749    2.472    2.386
 TA5           N      N    NRD5      0.000     -2.740    1.128    1.166
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
 TA5      OG     n/a    CB     START
 TA5      HG     OG     .      .
 TA5      CB     OG     CA     .
 TA5      HBC1   CB     .      .
 TA5      HBC2   CB     .      .
 TA5      CA     CB     C      .
 TA5      C      CA     NT     .
 TA5      H      C      .      .
 TA5      NT     C      N2     .
 TA5      N2     NT     N      .
 TA5      H2     N2     .      .
 TA5      N      N2     .      END
 TA5      N      CA     .    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
 TA5      N      CA        double      1.350    0.020
 TA5      N      N2        single      1.402    0.020
 TA5      CA     CB        single      1.510    0.020
 TA5      C      CA        single      1.387    0.020
 TA5      CB     OG        single      1.432    0.020
 TA5      HBC1   CB        single      1.092    0.020
 TA5      HBC2   CB        single      1.092    0.020
 TA5      HG     OG        single      0.967    0.020
 TA5      NT     C         double      1.350    0.020
 TA5      N2     NT        single      1.402    0.020
 TA5      H      C         single      1.083    0.020
 TA5      H2     N2        single      1.040    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
 TA5      HG     OG     CB      109.470    3.000
 TA5      OG     CB     HBC1    109.470    3.000
 TA5      OG     CB     HBC2    109.470    3.000
 TA5      OG     CB     CA      109.500    3.000
 TA5      HBC1   CB     HBC2    107.900    3.000
 TA5      HBC1   CB     CA      109.470    3.000
 TA5      HBC2   CB     CA      109.470    3.000
 TA5      CB     CA     C       126.000    3.000
 TA5      CB     CA     N       126.000    3.000
 TA5      C      CA     N       108.000    3.000
 TA5      CA     C      H       126.000    3.000
 TA5      CA     C      NT      108.000    3.000
 TA5      H      C      NT      126.000    3.000
 TA5      C      NT     N2      108.000    3.000
 TA5      NT     N2     H2      108.000    3.000
 TA5      NT     N2     N       108.000    3.000
 TA5      H2     N2     N       108.000    3.000
 TA5      N2     N      CA      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
 TA5      var_1    HG     OG     CB     CA       165.213   20.000   1
 TA5      var_2    OG     CB     CA     C         89.986   20.000   2
 TA5      CONST_1  CB     CA     C      NT       180.000    0.000   0
 TA5      CONST_2  CA     C      NT     N2         0.000    0.000   0
 TA5      CONST_3  C      NT     N2     N          0.000    0.000   0
 TA5      CONST_4  NT     N2     N      CA         0.000    0.000   0
 TA5      CONST_5  N2     N      CA     CB       180.000    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
 TA5      plan-1    N         0.020
 TA5      plan-1    CA        0.020
 TA5      plan-1    N2        0.020
 TA5      plan-1    NT        0.020
 TA5      plan-1    C         0.020
 TA5      plan-1    CB        0.020
 TA5      plan-1    H         0.020
 TA5      plan-1    H2        0.020
# ------------------------------------------------------
