# Created using JLigand 1.0.35
# and
# dictionary  5.37    ( 12/05/2012 )
# libcheck    5.2.0   ( 12/12/2011 )
# refmac      5.7.29  ( 09/05/2012 )
#
# Authors: Andrey Lebedev, Paul Young, Alexei Vagin, Garib Murshudov
# E-mail: andrey.lebedev@stfc.ac.uk
#

global_
_lib_name         mon_lib
_lib_version      5.37
_lib_update       12/05/2012

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
NIY      NIY 'META-NITRO-TYROSINE                 ' .                  26  16 .

data_comp_NIY

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
 NIY           N      N    NT3       1.000     -0.263   -0.304    3.277
 NIY           CA     C    CH1       0.000      0.098   -0.494    1.844
 NIY           HA     H    H         0.000     -0.843   -0.514    1.278
 NIY           CB     C    CH2       0.000      1.017    0.617    1.311
 NIY           HB2    H    H         0.000      0.600    1.606    1.102
 NIY           HB3    H    H         0.000      1.039    1.247    2.213
 NIY           CG     C    CR6       0.000      0.591    0.619   -0.148
 NIY           CD2    C    CR16      0.000      1.496    0.188   -1.114
 NIY           HD2    H    H         0.000      2.480   -0.152   -0.818
 NIY           CE2    C    CR16      0.000      1.156    0.238   -2.463
 NIY           HE2    H    H         0.000      1.863   -0.113   -3.204
 NIY           CZ     C    CR6       0.000     -0.109    0.681   -2.856
 NIY           OH     O    OH1       0.000     -0.449    0.700   -4.179
 NIY           HH     H    H         0.000      0.263    0.332   -4.720
 NIY           CE1    C    CR6       0.000     -1.018    1.124   -1.899
 NIY           CD1    C    CR16      0.000     -0.672    1.075   -0.548
 NIY           HD1    H    H         0.000     -1.376    1.427    0.197
 NIY           NN     N    N         1.000     -2.297    1.577   -2.275
 NIY           O1     O    O        -0.500     -2.791    1.236   -3.338
 NIY           O2     O    O        -0.500     -2.927    2.330   -1.548
 NIY           C      C    C         0.000      0.786   -1.812    1.632
 NIY           O      O    OC       -0.500      0.267   -2.639    0.851
 NIY           H1     H    H         0.000     -0.790    0.578    3.391
 NIY           H2     H    H         0.000      0.593   -0.274    3.854
 NIY           H3     H    H         0.000     -0.854   -1.094    3.584
 NIY           OXT    O    OC       -0.500      1.854   -2.033    2.244

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
 NIY      N      CA        single      1.488    0.020
 NIY      N      H1        single      1.033    0.020
 NIY      N      H2        single      1.033    0.020
 NIY      N      H3        single      1.033    0.020
 NIY      CA     HA        single      1.099    0.020
 NIY      CA     CB        single      1.524    0.020
 NIY      CA     C         single      1.500    0.020
 NIY      CB     HB2       single      1.092    0.020
 NIY      CB     HB3       single      1.092    0.020
 NIY      CB     CG        single      1.511    0.020
 NIY      CG     CD2       aromatic    1.390    0.020
 NIY      CG     CD1       aromatic    1.390    0.020
 NIY      CD2    HD2       single      1.083    0.020
 NIY      CD2    CE2       aromatic    1.390    0.020
 NIY      CE2    HE2       single      1.083    0.020
 NIY      CE2    CZ        aromatic    1.390    0.020
 NIY      CZ     OH        single      1.362    0.020
 NIY      CZ     CE1       aromatic    1.384    0.020
 NIY      OH     HH        single      0.967    0.020
 NIY      CE1    CD1       aromatic    1.390    0.020
 NIY      CE1    NN        single      1.400    0.020
 NIY      CD1    HD1       single      1.083    0.020
 NIY      NN     O1        deloc       1.220    0.020
 NIY      NN     O2        deloc       1.220    0.020
 NIY      C      O         deloc       1.250    0.020
 NIY      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
 NIY      N      CA     HA      108.550    3.000
 NIY      N      CA     CB      110.000    3.000
 NIY      N      CA     C       111.600    3.000
 NIY      CA     N      H1      109.470    3.000
 NIY      CA     N      H2      109.470    3.000
 NIY      CA     N      H3      109.470    3.000
 NIY      CA     CB     HB2     109.470    3.000
 NIY      CA     CB     HB3     109.470    3.000
 NIY      CA     CB     CG      109.470    3.000
 NIY      CA     C      O       118.500    3.000
 NIY      CA     C      OXT     118.500    3.000
 NIY      HA     CA     CB      108.340    3.000
 NIY      HA     CA     C       108.810    3.000
 NIY      CB     CA     C       109.470    3.000
 NIY      CB     CG     CD2     120.000    3.000
 NIY      CB     CG     CD1     120.000    3.000
 NIY      HB2    CB     HB3     107.900    3.000
 NIY      HB2    CB     CG      109.470    3.000
 NIY      HB3    CB     CG      109.470    3.000
 NIY      CG     CD2    HD2     120.000    3.000
 NIY      CG     CD2    CE2     120.000    3.000
 NIY      CG     CD1    CE1     120.000    3.000
 NIY      CG     CD1    HD1     120.000    3.000
 NIY      CD2    CG     CD1     120.000    3.000
 NIY      CD2    CE2    HE2     120.000    3.000
 NIY      CD2    CE2    CZ      120.000    3.000
 NIY      HD2    CD2    CE2     120.000    3.000
 NIY      CE2    CZ     OH      120.000    3.000
 NIY      CE2    CZ     CE1     120.000    3.000
 NIY      HE2    CE2    CZ      120.000    3.000
 NIY      CZ     OH     HH      109.470    3.000
 NIY      CZ     CE1    CD1     120.000    3.000
 NIY      CZ     CE1    NN      120.000    3.000
 NIY      OH     CZ     CE1     120.000    3.000
 NIY      CE1    CD1    HD1     120.000    3.000
 NIY      CE1    NN     O1      120.000    3.000
 NIY      CE1    NN     O2      120.000    3.000
 NIY      CD1    CE1    NN      120.000    3.000
 NIY      O1     NN     O2      120.000    3.000
 NIY      O      C      OXT     123.000    3.000
 NIY      H1     N      H2      109.470    3.000
 NIY      H1     N      H3      109.470    3.000
 NIY      H2     N      H3      109.470    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
 NIY      var_4    CA     CB     CG     CD1        0.000   20.000   2
 NIY      var_1    CB     CA     C      OXT      180.000   20.000   3
 NIY      CONST_1  CB     CG     CD2    CE2        0.000    0.000   0
 NIY      CONST_2  CB     CG     CD1    CE1        0.000    0.000   0
 NIY      var_3    CG     CB     CA     C        180.000   20.000   3
 NIY      CONST_6  CG     CD2    CE2    CZ         0.000    0.000   0
 NIY      CONST_3  CG     CD1    CE1    CZ         0.000    0.000   0
 NIY      CONST_5  CD2    CE2    CZ     CE1        0.000    0.000   0
 NIY      CONST_4  CE2    CZ     CE1    CD1        0.000    0.000   0
 NIY      var_6    HH     OH     CZ     CE1      180.000   20.000   3
 NIY      var_5    CD1    CE1    NN     O1       180.000   20.000   3
 NIY      var_2    C      CA     N      H1       180.000   20.000   3

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
 NIY      chir_01  CA     N      C      CB        positiv

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
 NIY      plan-3    CA        0.020
 NIY      plan-3    C         0.020
 NIY      plan-3    O         0.020
 NIY      plan-3    OXT       0.020
 NIY      plan-2    CE1       0.020
 NIY      plan-2    NN        0.020
 NIY      plan-2    O1        0.020
 NIY      plan-2    O2        0.020
 NIY      plan-1    CB        0.020
 NIY      plan-1    CG        0.020
 NIY      plan-1    CD2       0.020
 NIY      plan-1    HD2       0.020
 NIY      plan-1    CE2       0.020
 NIY      plan-1    HE2       0.020
 NIY      plan-1    CZ        0.020
 NIY      plan-1    OH        0.020
 NIY      plan-1    CE1       0.020
 NIY      plan-1    CD1       0.020
 NIY      plan-1    HD1       0.020
 NIY      plan-1    NN        0.020

