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
TRM      TRM '1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACID ' non-polymer        17  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TRM
#
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
 TRM           OXT    O    OC       -0.500      0.000    0.000    0.000
 TRM           C      C    C         0.000     -1.108    0.001    0.581
 TRM           O      O    OC       -0.500     -1.159    0.001    1.831
 TRM           CD1    C    CR5       0.000     -2.358    0.000   -0.210
 TRM           NE1    N    NR15      0.000     -3.624    0.000    0.315
 TRM           HE11   H    H         0.000     -3.874    0.000    1.325
 TRM           CE2    C    CR56      0.000     -4.500    0.000   -0.744
 TRM           CD2    C    CR56      0.000     -3.707    0.000   -1.908
 TRM           NG     N    NRD5      0.000     -2.422    0.003   -1.516
 TRM           CE3    C    CR16      0.000     -4.331   -0.001   -3.163
 TRM           HE31   H    H         0.000     -3.734   -0.003   -4.067
 TRM           CZ3    C    CR16      0.000     -5.693    0.000   -3.245
 TRM           HZ31   H    H         0.000     -6.171    0.000   -4.217
 TRM           CH2    C    CR16      0.000     -6.473   -0.001   -2.097
 TRM           HH21   H    H         0.000     -7.553   -0.001   -2.181
 TRM           CZ2    C    CR16      0.000     -5.885    0.000   -0.851
 TRM           HZ21   H    H         0.000     -6.499   -0.001    0.040
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
 TRM      OXT    n/a    C      START
 TRM      C      OXT    CD1    .
 TRM      O      C      .      .
 TRM      CD1    C      NE1    .
 TRM      NE1    CD1    CE2    .
 TRM      HE11   NE1    .      .
 TRM      CE2    NE1    CD2    .
 TRM      CD2    CE2    CE3    .
 TRM      NG     CD2    .      .
 TRM      CE3    CD2    CZ3    .
 TRM      HE31   CE3    .      .
 TRM      CZ3    CE3    CH2    .
 TRM      HZ31   CZ3    .      .
 TRM      CH2    CZ3    CZ2    .
 TRM      HH21   CH2    .      .
 TRM      CZ2    CH2    HZ21   .
 TRM      HZ21   CZ2    .      END
 TRM      NG     CD1    .    ADD
 TRM      CE2    CZ2    .    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
 TRM      NG     CD1       double      1.350    0.020
 TRM      NG     CD2       single      1.350    0.020
 TRM      NE1    CD1       single      1.340    0.020
 TRM      CD1    C         single      1.490    0.020
 TRM      CE2    NE1       single      1.340    0.020
 TRM      HE11   NE1       single      1.040    0.020
 TRM      CE2    CZ2       double      1.390    0.020
 TRM      CD2    CE2       single      1.490    0.020
 TRM      CZ2    CH2       single      1.390    0.020
 TRM      HZ21   CZ2       single      1.083    0.020
 TRM      CH2    CZ3       double      1.390    0.020
 TRM      HH21   CH2       single      1.083    0.020
 TRM      CZ3    CE3       single      1.390    0.020
 TRM      HZ31   CZ3       single      1.083    0.020
 TRM      CE3    CD2       double      1.390    0.020
 TRM      HE31   CE3       single      1.083    0.020
 TRM      O      C         deloc       1.250    0.020
 TRM      C      OXT       deloc       1.250    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
 TRM      OXT    C      O       123.000    3.000
 TRM      OXT    C      CD1     120.000    3.000
 TRM      O      C      CD1     120.000    3.000
 TRM      C      CD1    NE1     126.000    3.000
 TRM      C      CD1    NG      126.000    3.000
 TRM      NE1    CD1    NG      108.000    3.000
 TRM      CD1    NE1    HE11    126.000    3.000
 TRM      CD1    NE1    CE2     108.000    3.000
 TRM      HE11   NE1    CE2     126.000    3.000
 TRM      NE1    CE2    CD2     108.000    3.000
 TRM      NE1    CE2    CZ2     132.000    3.000
 TRM      CD2    CE2    CZ2     120.000    3.000
 TRM      CE2    CD2    NG      108.000    3.000
 TRM      CE2    CD2    CE3     120.000    3.000
 TRM      NG     CD2    CE3     132.000    3.000
 TRM      CD2    NG     CD1     108.000    3.000
 TRM      CD2    CE3    HE31    120.000    3.000
 TRM      CD2    CE3    CZ3     120.000    3.000
 TRM      HE31   CE3    CZ3     120.000    3.000
 TRM      CE3    CZ3    HZ31    120.000    3.000
 TRM      CE3    CZ3    CH2     120.000    3.000
 TRM      HZ31   CZ3    CH2     120.000    3.000
 TRM      CZ3    CH2    HH21    120.000    3.000
 TRM      CZ3    CH2    CZ2     120.000    3.000
 TRM      HH21   CH2    CZ2     120.000    3.000
 TRM      CH2    CZ2    HZ21    120.000    3.000
 TRM      CH2    CZ2    CE2     120.000    3.000
 TRM      HZ21   CZ2    CE2     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
 TRM      var_1    OXT    C      CD1    NE1      179.952   20.000   1
 TRM      CONST_1  C      CD1    NE1    CE2      180.000    0.000   0
 TRM      CONST_2  CD1    NE1    CE2    CD2        0.000    0.000   0
 TRM      CONST_3  NE1    CE2    CZ2    CH2      180.000    0.000   0
 TRM      CONST_4  NE1    CE2    CD2    CE3      180.000    0.000   0
 TRM      CONST_5  CE2    CD2    NG     CD1        0.000    0.000   0
 TRM      CONST_6  CD2    NG     CD1    C        180.000    0.000   0
 TRM      CONST_7  CE2    CD2    CE3    CZ3        0.000    0.000   0
 TRM      CONST_8  CD2    CE3    CZ3    CH2        0.000    0.000   0
 TRM      CONST_9  CE3    CZ3    CH2    CZ2        0.000    0.000   0
 TRM      CONST_10 CZ3    CH2    CZ2    CE2        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
 TRM      plan-1    NG        0.020
 TRM      plan-1    CD1       0.020
 TRM      plan-1    CD2       0.020
 TRM      plan-1    NE1       0.020
 TRM      plan-1    C         0.020
 TRM      plan-1    CE2       0.020
 TRM      plan-1    HE11      0.020
 TRM      plan-1    CZ2       0.020
 TRM      plan-1    CH2       0.020
 TRM      plan-1    CZ3       0.020
 TRM      plan-1    CE3       0.020
 TRM      plan-1    HZ21      0.020
 TRM      plan-1    HH21      0.020
 TRM      plan-1    HZ31      0.020
 TRM      plan-1    HE31      0.020
 TRM      plan-2    C         0.020
 TRM      plan-2    CD1       0.020
 TRM      plan-2    O         0.020
 TRM      plan-2    OXT       0.020
# ------------------------------------------------------
