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
TRJ      TRJ 'META-DI(AMINOMETHYL)BENZENE         ' non-polymer        22  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TRJ
#
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
 TRJ           N2     N    NH2       0.000      0.000    0.000    0.000
 TRJ           HN21   H    H         0.000      0.659    0.239    0.732
 TRJ           HN22   H    H         0.000      0.008    0.524   -0.867
 TRJ           CB     C    CH2       0.000     -0.958   -1.096    0.194
 TRJ           HB1    H    H         0.000     -0.740   -1.606    1.135
 TRJ           HB2    H    H         0.000     -0.871   -1.805   -0.632
 TRJ           CE1    C    CR6       0.000     -2.358   -0.539    0.235
 TRJ           CD1    C    CR16      0.000     -2.910   -0.148    1.440
 TRJ           HD11   H    H         0.000     -2.335   -0.238    2.354
 TRJ           CZ     C    CR16      0.000     -3.087   -0.416   -0.931
 TRJ           HZ1    H    H         0.000     -2.652   -0.720   -1.876
 TRJ           CE2    C    CR16      0.000     -4.370    0.094   -0.894
 TRJ           HE21   H    H         0.000     -4.942    0.190   -1.808
 TRJ           CD2    C    CR16      0.000     -4.924    0.481    0.311
 TRJ           HD21   H    H         0.000     -5.930    0.882    0.341
 TRJ           CG     C    CR6       0.000     -4.195    0.358    1.479
 TRJ           CA     C    CH2       0.000     -4.800    0.780    2.793
 TRJ           HA1    H    H         0.000     -5.507    1.594    2.622
 TRJ           HA2    H    H         0.000     -4.008    1.121    3.463
 TRJ           N      N    NH2       0.000     -5.500   -0.360    3.399
 TRJ           HN2    H    H         0.000     -5.519   -1.257    2.929
 TRJ           HN1    H    H         0.000     -5.968   -0.256    4.292
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
 TRJ      N2     n/a    CB     START
 TRJ      HN21   N2     .      .
 TRJ      HN22   N2     .      .
 TRJ      CB     N2     CE1    .
 TRJ      HB1    CB     .      .
 TRJ      HB2    CB     .      .
 TRJ      CE1    CB     CZ     .
 TRJ      CD1    CE1    HD11   .
 TRJ      HD11   CD1    .      .
 TRJ      CZ     CE1    CE2    .
 TRJ      HZ1    CZ     .      .
 TRJ      CE2    CZ     CD2    .
 TRJ      HE21   CE2    .      .
 TRJ      CD2    CE2    CG     .
 TRJ      HD21   CD2    .      .
 TRJ      CG     CD2    CA     .
 TRJ      CA     CG     N      .
 TRJ      HA1    CA     .      .
 TRJ      HA2    CA     .      .
 TRJ      N      CA     HN1    .
 TRJ      HN2    N      .      .
 TRJ      HN1    N      .      END
 TRJ      CG     CD1    .    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
 TRJ      N      CA        single      1.450    0.020
 TRJ      HN1    N         single      1.010    0.020
 TRJ      HN2    N         single      1.010    0.020
 TRJ      CA     CG        single      1.511    0.020
 TRJ      HA1    CA        single      1.092    0.020
 TRJ      HA2    CA        single      1.092    0.020
 TRJ      CG     CD1       double      1.390    0.020
 TRJ      CG     CD2       single      1.390    0.020
 TRJ      CD1    CE1       single      1.390    0.020
 TRJ      HD11   CD1       single      1.083    0.020
 TRJ      CD2    CE2       double      1.390    0.020
 TRJ      HD21   CD2       single      1.083    0.020
 TRJ      CZ     CE1       double      1.390    0.020
 TRJ      CE1    CB        single      1.511    0.020
 TRJ      CE2    CZ        single      1.390    0.020
 TRJ      HE21   CE2       single      1.083    0.020
 TRJ      HZ1    CZ        single      1.083    0.020
 TRJ      CB     N2        single      1.450    0.020
 TRJ      HB1    CB        single      1.092    0.020
 TRJ      HB2    CB        single      1.092    0.020
 TRJ      HN21   N2        single      1.010    0.020
 TRJ      HN22   N2        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
 TRJ      HN21   N2     HN22    120.000    3.000
 TRJ      HN21   N2     CB      120.000    3.000
 TRJ      HN22   N2     CB      120.000    3.000
 TRJ      N2     CB     HB1     109.470    3.000
 TRJ      N2     CB     HB2     109.470    3.000
 TRJ      N2     CB     CE1     109.500    3.000
 TRJ      HB1    CB     HB2     107.900    3.000
 TRJ      HB1    CB     CE1     109.470    3.000
 TRJ      HB2    CB     CE1     109.470    3.000
 TRJ      CB     CE1    CD1     120.000    3.000
 TRJ      CB     CE1    CZ      120.000    3.000
 TRJ      CD1    CE1    CZ      120.000    3.000
 TRJ      CE1    CD1    HD11    120.000    3.000
 TRJ      CE1    CD1    CG      120.000    3.000
 TRJ      HD11   CD1    CG      120.000    3.000
 TRJ      CE1    CZ     HZ1     120.000    3.000
 TRJ      CE1    CZ     CE2     120.000    3.000
 TRJ      HZ1    CZ     CE2     120.000    3.000
 TRJ      CZ     CE2    HE21    120.000    3.000
 TRJ      CZ     CE2    CD2     120.000    3.000
 TRJ      HE21   CE2    CD2     120.000    3.000
 TRJ      CE2    CD2    HD21    120.000    3.000
 TRJ      CE2    CD2    CG      120.000    3.000
 TRJ      HD21   CD2    CG      120.000    3.000
 TRJ      CD2    CG     CA      120.000    3.000
 TRJ      CD2    CG     CD1     120.000    3.000
 TRJ      CA     CG     CD1     120.000    3.000
 TRJ      CG     CA     HA1     109.470    3.000
 TRJ      CG     CA     HA2     109.470    3.000
 TRJ      CG     CA     N       109.500    3.000
 TRJ      HA1    CA     HA2     107.900    3.000
 TRJ      HA1    CA     N       109.470    3.000
 TRJ      HA2    CA     N       109.470    3.000
 TRJ      CA     N      HN2     120.000    3.000
 TRJ      CA     N      HN1     120.000    3.000
 TRJ      HN2    N      HN1     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
 TRJ      var_1    HN22   N2     CB     CE1      -66.156   20.000   1
 TRJ      var_2    N2     CB     CE1    CZ        89.957   20.000   2
 TRJ      CONST_1  CB     CE1    CD1    CG       180.000    0.000   0
 TRJ      CONST_2  CB     CE1    CZ     CE2      180.000    0.000   0
 TRJ      CONST_3  CE1    CZ     CE2    CD2        0.000    0.000   0
 TRJ      CONST_4  CZ     CE2    CD2    CG         0.000    0.000   0
 TRJ      CONST_5  CE2    CD2    CG     CA       180.000    0.000   0
 TRJ      CONST_6  CD2    CG     CD1    CE1        0.000    0.000   0
 TRJ      var_3    CD2    CG     CA     N         89.992   20.000   2
 TRJ      var_4    CG     CA     N      HN1      179.988   20.000   1
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
 TRJ      plan-1    N         0.020
 TRJ      plan-1    CA        0.020
 TRJ      plan-1    HN1       0.020
 TRJ      plan-1    HN2       0.020
 TRJ      plan-2    CG        0.020
 TRJ      plan-2    CA        0.020
 TRJ      plan-2    CD1       0.020
 TRJ      plan-2    CD2       0.020
 TRJ      plan-2    CE1       0.020
 TRJ      plan-2    CE2       0.020
 TRJ      plan-2    CZ        0.020
 TRJ      plan-2    HD11      0.020
 TRJ      plan-2    HD21      0.020
 TRJ      plan-2    CB        0.020
 TRJ      plan-2    HE21      0.020
 TRJ      plan-2    HZ1       0.020
 TRJ      plan-3    N2        0.020
 TRJ      plan-3    CB        0.020
 TRJ      plan-3    HN21      0.020
 TRJ      plan-3    HN22      0.020
# ------------------------------------------------------
