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
CNT      CNT 'N-METHYL-META-CHLORO-TYROSINE       ' non-polymer        26  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CNT
#
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
 CNT           OXT    O    OC       -0.500      0.000    0.000    0.000
 CNT           C      C    C         0.000     -1.217    0.157    0.243
 CNT           O      O    OC       -0.500     -1.633    0.513    1.368
 CNT           CA     C    CH1       0.000     -2.144   -0.127   -0.932
 CNT           HA     H    H         0.000     -1.645   -0.846   -1.596
 CNT           N      N    NH1       0.000     -3.383   -0.712   -0.485
 CNT           H      H    H         0.000     -4.292   -0.297   -0.630
 CNT           CM     C    CH3       0.000     -3.158   -1.982    0.205
 CNT           HMC3   H    H         0.000     -2.336   -1.886    0.868
 CNT           HMC2   H    H         0.000     -4.024   -2.245    0.757
 CNT           HMC1   H    H         0.000     -2.950   -2.741   -0.505
 CNT           CB     C    CH2       0.000     -2.395    1.162   -1.725
 CNT           HBC1   H    H         0.000     -2.559    1.967   -1.005
 CNT           HBC2   H    H         0.000     -3.300    1.015   -2.318
 CNT           CG     C    CR6       0.000     -1.248    1.525   -2.636
 CNT           CE1    C    CR16      0.000     -1.237    1.045   -3.936
 CNT           HE1    H    H         0.000     -2.041    0.414   -4.293
 CNT           CD1    C    CR16      0.000     -0.177    1.382   -4.779
 CNT           HD1    H    H         0.000     -0.157    1.013   -5.797
 CNT           CZ     C    CR6       0.000      0.855    2.195   -4.313
 CNT           OH     O    OH1       0.000      1.877    2.508   -5.159
 CNT           HH     H    H         0.000      2.405    3.222   -4.776
 CNT           CE2    C    CR6       0.000      0.829    2.671   -3.001
 CNT           CL     CL   CL        0.000      2.094    3.675   -2.397
 CNT           CD2    C    CR16      0.000     -0.230    2.335   -2.158
 CNT           HD2    H    H         0.000     -0.256    2.702   -1.139
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
 CNT      OXT    n/a    C      START
 CNT      C      OXT    CA     .
 CNT      O      C      .      .
 CNT      CA     C      CB     .
 CNT      HA     CA     .      .
 CNT      N      CA     CM     .
 CNT      H      N      .      .
 CNT      CM     N      HMC1   .
 CNT      HMC3   CM     .      .
 CNT      HMC2   CM     .      .
 CNT      HMC1   CM     .      .
 CNT      CB     CA     CG     .
 CNT      HBC1   CB     .      .
 CNT      HBC2   CB     .      .
 CNT      CG     CB     CE1    .
 CNT      CE1    CG     CD1    .
 CNT      HE1    CE1    .      .
 CNT      CD1    CE1    CZ     .
 CNT      HD1    CD1    .      .
 CNT      CZ     CD1    CE2    .
 CNT      OH     CZ     HH     .
 CNT      HH     OH     .      .
 CNT      CE2    CZ     CD2    .
 CNT      CL     CE2    .      .
 CNT      CD2    CE2    HD2    .
 CNT      HD2    CD2    .      END
 CNT      CG     CD2    .    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
 CNT      CM     N         single      1.450    0.020
 CNT      N      CA        single      1.450    0.020
 CNT      H      N         single      1.010    0.020
 CNT      HMC1   CM        single      1.059    0.020
 CNT      HMC2   CM        single      1.059    0.020
 CNT      HMC3   CM        single      1.059    0.020
 CNT      CB     CA        single      1.524    0.020
 CNT      CA     C         single      1.500    0.020
 CNT      HA     CA        single      1.099    0.020
 CNT      CG     CB        single      1.511    0.020
 CNT      HBC1   CB        single      1.092    0.020
 CNT      HBC2   CB        single      1.092    0.020
 CNT      CG     CD2       double      1.390    0.020
 CNT      CE1    CG        single      1.390    0.020
 CNT      CD2    CE2       single      1.390    0.020
 CNT      HD2    CD2       single      1.083    0.020
 CNT      CL     CE2       single      1.795    0.020
 CNT      CE2    CZ        double      1.487    0.020
 CNT      OH     CZ        single      1.362    0.020
 CNT      CZ     CD1       single      1.390    0.020
 CNT      HH     OH        single      0.967    0.020
 CNT      CD1    CE1       double      1.390    0.020
 CNT      HD1    CD1       single      1.083    0.020
 CNT      HE1    CE1       single      1.083    0.020
 CNT      O      C         deloc       1.250    0.020
 CNT      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
 CNT      OXT    C      O       123.000    3.000
 CNT      OXT    C      CA      118.500    3.000
 CNT      O      C      CA      118.500    3.000
 CNT      C      CA     HA      108.810    3.000
 CNT      C      CA     N       111.600    3.000
 CNT      C      CA     CB      109.470    3.000
 CNT      HA     CA     N       108.550    3.000
 CNT      HA     CA     CB      108.340    3.000
 CNT      N      CA     CB      110.000    3.000
 CNT      CA     N      H       118.500    3.000
 CNT      CA     N      CM      120.000    3.000
 CNT      H      N      CM      118.500    3.000
 CNT      N      CM     HMC3    109.470    3.000
 CNT      N      CM     HMC2    109.470    3.000
 CNT      N      CM     HMC1    109.470    3.000
 CNT      HMC3   CM     HMC2    109.470    3.000
 CNT      HMC3   CM     HMC1    109.470    3.000
 CNT      HMC2   CM     HMC1    109.470    3.000
 CNT      CA     CB     HBC1    109.470    3.000
 CNT      CA     CB     HBC2    109.470    3.000
 CNT      CA     CB     CG      109.470    3.000
 CNT      HBC1   CB     HBC2    107.900    3.000
 CNT      HBC1   CB     CG      109.470    3.000
 CNT      HBC2   CB     CG      109.470    3.000
 CNT      CB     CG     CE1     120.000    3.000
 CNT      CB     CG     CD2     120.000    3.000
 CNT      CE1    CG     CD2     120.000    3.000
 CNT      CG     CE1    HE1     120.000    3.000
 CNT      CG     CE1    CD1     120.000    3.000
 CNT      HE1    CE1    CD1     120.000    3.000
 CNT      CE1    CD1    HD1     120.000    3.000
 CNT      CE1    CD1    CZ      120.000    3.000
 CNT      HD1    CD1    CZ      120.000    3.000
 CNT      CD1    CZ     OH      120.000    3.000
 CNT      CD1    CZ     CE2     120.000    3.000
 CNT      OH     CZ     CE2     120.000    3.000
 CNT      CZ     OH     HH      109.470    3.000
 CNT      CZ     CE2    CL      120.000    3.000
 CNT      CZ     CE2    CD2     120.000    3.000
 CNT      CL     CE2    CD2     120.000    3.000
 CNT      CE2    CD2    HD2     120.000    3.000
 CNT      CE2    CD2    CG      120.000    3.000
 CNT      HD2    CD2    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
 CNT      var_1    OXT    C      CA     CB       -91.436   20.000   3
 CNT      var_2    C      CA     N      CM       -60.482   20.000   3
 CNT      var_3    CA     N      CM     HMC1     -76.217   20.000   1
 CNT      var_4    C      CA     CB     CG        78.330   20.000   3
 CNT      var_5    CA     CB     CG     CE1       90.121   20.000   2
 CNT      CONST_1  CB     CG     CD2    CE2      180.000    0.000   0
 CNT      CONST_2  CB     CG     CE1    CD1      180.000    0.000   0
 CNT      CONST_3  CG     CE1    CD1    CZ         0.000    0.000   0
 CNT      CONST_4  CE1    CD1    CZ     CE2        0.000    0.000   0
 CNT      var_6    CD1    CZ     OH     HH       167.436   20.000   1
 CNT      CONST_5  CD1    CZ     CE2    CD2        0.000    0.000   0
 CNT      CONST_6  CZ     CE2    CD2    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
 CNT      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
 CNT      plan-1    N         0.020
 CNT      plan-1    CM        0.020
 CNT      plan-1    CA        0.020
 CNT      plan-1    H         0.020
 CNT      plan-2    CG        0.020
 CNT      plan-2    CB        0.020
 CNT      plan-2    CD2       0.020
 CNT      plan-2    CE1       0.020
 CNT      plan-2    CE2       0.020
 CNT      plan-2    CZ        0.020
 CNT      plan-2    CD1       0.020
 CNT      plan-2    HD2       0.020
 CNT      plan-2    CL        0.020
 CNT      plan-2    OH        0.020
 CNT      plan-2    HD1       0.020
 CNT      plan-2    HE1       0.020
 CNT      plan-3    C         0.020
 CNT      plan-3    CA        0.020
 CNT      plan-3    O         0.020
 CNT      plan-3    OXT       0.020
# ------------------------------------------------------
