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
MTJ      MTJ 'N,O-DIMETHYL-L-TYROSINE             ' non-polymer        29  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTJ
#
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
 MTJ           O28    O    OC       -0.500      0.000    0.000    0.000
 MTJ           C      C    C         0.000     -1.000    0.565    0.496
 MTJ           O27    O    OC       -0.500     -0.918    1.111    1.618
 MTJ           CA     C    CH1       0.000     -2.305    0.587   -0.259
 MTJ           HA     H    H         0.000     -2.862    1.498    0.001
 MTJ           N      N    NH1       0.000     -2.035    0.574   -1.701
 MTJ           HN1    H    H         0.000     -1.941   -0.241   -2.290
 MTJ           CN     C    CH3       0.000     -1.929    1.977   -2.125
 MTJ           HN3    H    H         0.000     -2.838    2.483   -1.917
 MTJ           HN2    H    H         0.000     -1.138    2.450   -1.600
 MTJ           HN1A   H    H         0.000     -1.734    2.023   -3.166
 MTJ           CB     C    CH2       0.000     -3.133   -0.643    0.116
 MTJ           HB1    H    H         0.000     -3.333   -0.633    1.190
 MTJ           HB2    H    H         0.000     -2.578   -1.547   -0.141
 MTJ           CG     C    CR6       0.000     -4.436   -0.619   -0.638
 MTJ           CD2    C    CR16      0.000     -5.542   -0.001   -0.086
 MTJ           HD2    H    H         0.000     -5.472    0.463    0.890
 MTJ           CE2    C    CR16      0.000     -6.738    0.026   -0.778
 MTJ           HE2    H    H         0.000     -7.602    0.518   -0.349
 MTJ           CZ     C    CR6       0.000     -6.830   -0.577   -2.023
 MTJ           OM     O    O2        0.000     -8.007   -0.557   -2.703
 MTJ           CM     C    CH3       0.000     -8.943    0.150   -1.889
 MTJ           HM3    H    H         0.000     -9.054   -0.349   -0.962
 MTJ           HM2    H    H         0.000     -8.591    1.135   -1.719
 MTJ           HM1    H    H         0.000     -9.880    0.192   -2.381
 MTJ           CE1    C    CR16      0.000     -5.721   -1.203   -2.571
 MTJ           HE1    H    H         0.000     -5.791   -1.676   -3.543
 MTJ           CD1    C    CR16      0.000     -4.527   -1.223   -1.877
 MTJ           HD1    H    H         0.000     -3.661   -1.713   -2.305
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
 MTJ      O28    n/a    C      START
 MTJ      C      O28    CA     .
 MTJ      O27    C      .      .
 MTJ      CA     C      CB     .
 MTJ      HA     CA     .      .
 MTJ      N      CA     CN     .
 MTJ      HN1    N      .      .
 MTJ      CN     N      HN1A   .
 MTJ      HN3    CN     .      .
 MTJ      HN2    CN     .      .
 MTJ      HN1A   CN     .      .
 MTJ      CB     CA     CG     .
 MTJ      HB1    CB     .      .
 MTJ      HB2    CB     .      .
 MTJ      CG     CB     CD2    .
 MTJ      CD2    CG     CE2    .
 MTJ      HD2    CD2    .      .
 MTJ      CE2    CD2    CZ     .
 MTJ      HE2    CE2    .      .
 MTJ      CZ     CE2    CE1    .
 MTJ      OM     CZ     CM     .
 MTJ      CM     OM     HM1    .
 MTJ      HM3    CM     .      .
 MTJ      HM2    CM     .      .
 MTJ      HM1    CM     .      .
 MTJ      CE1    CZ     CD1    .
 MTJ      HE1    CE1    .      .
 MTJ      CD1    CE1    HD1    .
 MTJ      HD1    CD1    .      END
 MTJ      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
 MTJ      CN     N         single      1.450    0.020
 MTJ      N      CA        single      1.450    0.020
 MTJ      HN1    N         single      1.010    0.020
 MTJ      HN1A   CN        single      1.059    0.020
 MTJ      HN2    CN        single      1.059    0.020
 MTJ      HN3    CN        single      1.059    0.020
 MTJ      CB     CA        single      1.524    0.020
 MTJ      CA     C         single      1.500    0.020
 MTJ      HA     CA        single      1.099    0.020
 MTJ      CG     CB        single      1.511    0.020
 MTJ      HB1    CB        single      1.092    0.020
 MTJ      HB2    CB        single      1.092    0.020
 MTJ      CG     CD1       double      1.390    0.020
 MTJ      CD2    CG        single      1.390    0.020
 MTJ      CD1    CE1       single      1.390    0.020
 MTJ      HD1    CD1       single      1.083    0.020
 MTJ      CE1    CZ        double      1.390    0.020
 MTJ      HE1    CE1       single      1.083    0.020
 MTJ      OM     CZ        single      1.370    0.020
 MTJ      CZ     CE2       single      1.390    0.020
 MTJ      CM     OM        single      1.426    0.020
 MTJ      HM1    CM        single      1.059    0.020
 MTJ      HM2    CM        single      1.059    0.020
 MTJ      HM3    CM        single      1.059    0.020
 MTJ      CE2    CD2       double      1.390    0.020
 MTJ      HE2    CE2       single      1.083    0.020
 MTJ      HD2    CD2       single      1.083    0.020
 MTJ      O27    C         deloc       1.250    0.020
 MTJ      C      O28       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
 MTJ      O28    C      O27     123.000    3.000
 MTJ      O28    C      CA      118.500    3.000
 MTJ      O27    C      CA      118.500    3.000
 MTJ      C      CA     HA      108.810    3.000
 MTJ      C      CA     N       111.600    3.000
 MTJ      C      CA     CB      109.470    3.000
 MTJ      HA     CA     N       108.550    3.000
 MTJ      HA     CA     CB      108.340    3.000
 MTJ      N      CA     CB      110.000    3.000
 MTJ      CA     N      HN1     118.500    3.000
 MTJ      CA     N      CN      120.000    3.000
 MTJ      HN1    N      CN      118.500    3.000
 MTJ      N      CN     HN3     109.470    3.000
 MTJ      N      CN     HN2     109.470    3.000
 MTJ      N      CN     HN1A    109.470    3.000
 MTJ      HN3    CN     HN2     109.470    3.000
 MTJ      HN3    CN     HN1A    109.470    3.000
 MTJ      HN2    CN     HN1A    109.470    3.000
 MTJ      CA     CB     HB1     109.470    3.000
 MTJ      CA     CB     HB2     109.470    3.000
 MTJ      CA     CB     CG      109.470    3.000
 MTJ      HB1    CB     HB2     107.900    3.000
 MTJ      HB1    CB     CG      109.470    3.000
 MTJ      HB2    CB     CG      109.470    3.000
 MTJ      CB     CG     CD2     120.000    3.000
 MTJ      CB     CG     CD1     120.000    3.000
 MTJ      CD2    CG     CD1     120.000    3.000
 MTJ      CG     CD2    HD2     120.000    3.000
 MTJ      CG     CD2    CE2     120.000    3.000
 MTJ      HD2    CD2    CE2     120.000    3.000
 MTJ      CD2    CE2    HE2     120.000    3.000
 MTJ      CD2    CE2    CZ      120.000    3.000
 MTJ      HE2    CE2    CZ      120.000    3.000
 MTJ      CE2    CZ     OM      120.000    3.000
 MTJ      CE2    CZ     CE1     120.000    3.000
 MTJ      OM     CZ     CE1     120.000    3.000
 MTJ      CZ     OM     CM      120.000    3.000
 MTJ      OM     CM     HM3     109.470    3.000
 MTJ      OM     CM     HM2     109.470    3.000
 MTJ      OM     CM     HM1     109.470    3.000
 MTJ      HM3    CM     HM2     109.470    3.000
 MTJ      HM3    CM     HM1     109.470    3.000
 MTJ      HM2    CM     HM1     109.470    3.000
 MTJ      CZ     CE1    HE1     120.000    3.000
 MTJ      CZ     CE1    CD1     120.000    3.000
 MTJ      HE1    CE1    CD1     120.000    3.000
 MTJ      CE1    CD1    HD1     120.000    3.000
 MTJ      CE1    CD1    CG      120.000    3.000
 MTJ      HD1    CD1    CG      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
 MTJ      var_1    O28    C      CA     CB        90.023   20.000   3
 MTJ      var_2    C      CA     N      CN       -89.985   20.000   3
 MTJ      var_3    CA     N      CN     HN1A    -179.990   20.000   1
 MTJ      var_4    C      CA     CB     CG       179.985   20.000   3
 MTJ      var_5    CA     CB     CG     CD2      -90.380   20.000   2
 MTJ      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 MTJ      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 MTJ      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 MTJ      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 MTJ      var_6    CE2    CZ     OM     CM         0.131   20.000   1
 MTJ      var_7    CZ     OM     CM     HM1      179.982   20.000   1
 MTJ      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 MTJ      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 MTJ      chir_01  CA     N      CB     C         negativ
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
 MTJ      plan-1    N         0.020
 MTJ      plan-1    CN        0.020
 MTJ      plan-1    CA        0.020
 MTJ      plan-1    HN1       0.020
 MTJ      plan-2    CG        0.020
 MTJ      plan-2    CB        0.020
 MTJ      plan-2    CD1       0.020
 MTJ      plan-2    CD2       0.020
 MTJ      plan-2    CE1       0.020
 MTJ      plan-2    CZ        0.020
 MTJ      plan-2    CE2       0.020
 MTJ      plan-2    HD1       0.020
 MTJ      plan-2    HE1       0.020
 MTJ      plan-2    OM        0.020
 MTJ      plan-2    HE2       0.020
 MTJ      plan-2    HD2       0.020
 MTJ      plan-3    C         0.020
 MTJ      plan-3    CA        0.020
 MTJ      plan-3    O27       0.020
 MTJ      plan-3    O28       0.020
# ------------------------------------------------------
