# Created using JLigand 1.0.40
# and
# dictionary  5.44    ( 30/05/2014 )
# libcheck    5.2.2   ( 02/12/2014 )
# refmac      5.8.168 ( 01/03/2016 )
#
# Authors: Andrey Lebedev, Paul Young, Alexei Vagin, Garib Murshudov
# E-mail: andrey.lebedev@stfc.ac.uk
#

global_
_lib_name         mon_lib
_lib_version      5.44
_lib_update       30/05/2014

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
ALA      ALA 'ALANINE                             ' .                  10   5 .
TRR      TRR TRR                                    .                  23  12 .

data_comp_ALA

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
 ALA           N      N    NT3       1.000     -8.478   -4.834   -0.132
 ALA           CA     C    CH2       0.000     -9.615   -5.808   -0.132
 ALA           HA     H    H         0.000    -10.235   -5.613    0.746
 ALA           C      C    C         0.000     -9.231   -7.276   -0.132
 ALA           O      O    OC       -0.500     -8.023   -7.606   -0.132
 ALA           H      H    H         0.000     -8.544   -4.238   -0.973
 ALA           H2     H    H         0.000     -8.545   -4.238    0.710
 ALA           H3     H    H         0.000     -7.564   -5.318   -0.131
 ALA           OXT    O    OC       -0.500    -10.153   -8.120   -0.132
 ALA           HA1    H    H         0.000    -10.235   -5.613   -1.009

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
 ALA      N      CA        single      1.488    0.020
 ALA      N      H         single      1.033    0.020
 ALA      N      H2        single      1.033    0.020
 ALA      N      H3        single      1.033    0.020
 ALA      CA     C         single      1.510    0.020
 ALA      C      O         deloc       1.250    0.020
 ALA      C      OXT       deloc       1.250    0.020
 ALA      CA     HA        single      1.092    0.020
 ALA      CA     HA1       single      1.092    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
 ALA      O      C      OXT     123.000    3.000
 ALA      CA     C      OXT     118.500    3.000
 ALA      CA     C      O       118.500    3.000
 ALA      HA     CA     C       109.470    3.000
 ALA      C      CA     HA1     109.470    3.000
 ALA      N      CA     C       111.600    3.000
 ALA      HA     CA     HA1     107.900    3.000
 ALA      N      CA     HA      109.470    3.000
 ALA      N      CA     HA1     109.470    3.000
 ALA      CA     N      H3      109.470    3.000
 ALA      CA     N      H2      109.470    3.000
 ALA      CA     N      H       109.470    3.000
 ALA      H2     N      H3      109.470    3.000
 ALA      H      N      H3      109.470    3.000
 ALA      H      N      H2      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
 ALA      var_1    N      CA     C      OXT      180.000   20.000   3
 ALA      var_2    C      CA     N      H        180.000   20.000   3

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
 ALA      plan-1    CA        0.020
 ALA      plan-1    C         0.020
 ALA      plan-1    O         0.020
 ALA      plan-1    OXT       0.020

data_comp_TRR

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
 TRR           N      N    NT3       1.000     -0.006   -1.065    2.272
 TRR           CA     C    CH1       0.000      0.889   -1.551    1.181
 TRR           HA     H    H         0.000      0.271   -2.099    0.453
 TRR           CB     C    CH2       0.000      1.577   -0.382    0.464
 TRR           HB3    H    H         0.000      2.466   -0.729   -0.071
 TRR           HB2    H    H         0.000      1.903    0.358    1.198
 TRR           CG     C    CR6       0.000      0.652    0.281   -0.535
 TRR           CD1    C    CR16      0.000      0.455   -0.296   -1.809
 TRR           HD1    H    H         0.000      0.966   -1.215   -2.072
 TRR           CE1    C    CR16      0.000     -0.408    0.322   -2.743
 TRR           HE1    H    H         0.000     -0.557   -0.124   -3.718
 TRR           CZ     C    CR16      0.000     -1.077    1.520   -2.405
 TRR           CE2    C    CR16      0.000     -0.879    2.097   -1.131
 TRR           HE2    H    H         0.000     -1.390    3.016   -0.869
 TRR           CD2    C    CR16      0.000     -0.016    1.479   -0.198
 TRR           HD2    H    H         0.000      0.133    1.925    0.778
 TRR           C      C    C         0.000      1.917   -2.499    1.735
 TRR           O      O    OC       -0.500      2.683   -2.085    2.632
 TRR           H      H    H         0.000      0.543   -0.516    2.953
 TRR           H2     H    H         0.000     -0.759   -0.475    1.882
 TRR           H3     H    H         0.000     -0.431   -1.875    2.753
 TRR           OXT    O    OC       -0.500      1.972   -3.663    1.281
 TRR           HZ     H    H         0.000     -1.738    1.993   -3.120

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
 TRR      N      CA        single      1.488    0.020
 TRR      N      H         single      1.033    0.020
 TRR      N      H2        single      1.033    0.020
 TRR      N      H3        single      1.033    0.020
 TRR      CA     HA        single      1.099    0.020
 TRR      CA     CB        single      1.524    0.020
 TRR      CA     C         single      1.500    0.020
 TRR      CB     HB3       single      1.092    0.020
 TRR      CB     HB2       single      1.092    0.020
 TRR      CB     CG        single      1.511    0.020
 TRR      CG     CD1       aromatic    1.390    0.020
 TRR      CG     CD2       aromatic    1.390    0.020
 TRR      CD1    HD1       single      1.083    0.020
 TRR      CD1    CE1       aromatic    1.390    0.020
 TRR      CE1    HE1       single      1.083    0.020
 TRR      CE1    CZ        aromatic    1.390    0.020
 TRR      CZ     CE2       aromatic    1.390    0.020
 TRR      CE2    HE2       single      1.083    0.020
 TRR      CE2    CD2       aromatic    1.390    0.020
 TRR      CD2    HD2       single      1.083    0.020
 TRR      C      O         deloc       1.250    0.020
 TRR      C      OXT       deloc       1.250    0.020
 TRR      CZ     HZ        single      1.083    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
 TRR      O      C      OXT     123.000    3.000
 TRR      CA     C      OXT     118.500    3.000
 TRR      CA     C      O       118.500    3.000
 TRR      HA     CA     C       108.810    3.000
 TRR      N      CA     C       111.600    3.000
 TRR      CB     CA     C       109.470    3.000
 TRR      N      CA     HA      108.550    3.000
 TRR      HA     CA     CB      108.340    3.000
 TRR      N      CA     CB      110.000    3.000
 TRR      CA     N      H3      109.470    3.000
 TRR      CA     N      H2      109.470    3.000
 TRR      CA     N      H       109.470    3.000
 TRR      H2     N      H3      109.470    3.000
 TRR      H      N      H3      109.470    3.000
 TRR      H      N      H2      109.470    3.000
 TRR      CA     CB     HB3     109.470    3.000
 TRR      CA     CB     HB2     109.470    3.000
 TRR      CA     CB     CG      109.470    3.000
 TRR      HB3    CB     HB2     107.900    3.000
 TRR      HB3    CB     CG      109.470    3.000
 TRR      HB2    CB     CG      109.470    3.000
 TRR      CB     CG     CD2     120.000    3.000
 TRR      CB     CG     CD1     120.000    3.000
 TRR      CD1    CG     CD2     120.000    3.000
 TRR      CG     CD2    HD2     120.000    3.000
 TRR      CG     CD2    CE2     120.000    3.000
 TRR      CE2    CD2    HD2     120.000    3.000
 TRR      HE2    CE2    CD2     120.000    3.000
 TRR      CZ     CE2    CD2     120.000    3.000
 TRR      CZ     CE2    HE2     120.000    3.000
 TRR      CE2    CZ     HZ      120.000    3.000
 TRR      CE1    CZ     CE2     120.000    3.000
 TRR      CE1    CZ     HZ      120.000    3.000
 TRR      HE1    CE1    CZ      120.000    3.000
 TRR      CD1    CE1    CZ      120.000    3.000
 TRR      CD1    CE1    HE1     120.000    3.000
 TRR      HD1    CD1    CE1     120.000    3.000
 TRR      CG     CD1    CE1     120.000    3.000
 TRR      CG     CD1    HD1     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
 TRR      var_1    CB     CA     C      OXT      180.000   20.000   3
 TRR      var_2    C      CA     N      H        180.000   20.000   3
 TRR      var_3    CG     CB     CA     C        180.000   20.000   3
 TRR      var_4    CA     CB     CG     CD2        0.000   20.000   2
 TRR      CONST_1  CB     CG     CD1    CE1        0.000    0.000   0
 TRR      CONST_2  CB     CG     CD2    CE2        0.000    0.000   0
 TRR      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 TRR      CONST_4  CE1    CZ     CE2    CD2        0.000    0.000   0
 TRR      CONST_5  CD1    CE1    CZ     CE2        0.000    0.000   0
 TRR      CONST_6  CG     CD1    CE1    CZ         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
 TRR      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
 TRR      plan-1    CB        0.020
 TRR      plan-1    CG        0.020
 TRR      plan-1    CD1       0.020
 TRR      plan-1    HD1       0.020
 TRR      plan-1    CE1       0.020
 TRR      plan-1    HE1       0.020
 TRR      plan-1    CZ        0.020
 TRR      plan-1    CE2       0.020
 TRR      plan-1    HE2       0.020
 TRR      plan-1    CD2       0.020
 TRR      plan-1    HD2       0.020
 TRR      plan-1    HZ        0.020
 TRR      plan-2    CA        0.020
 TRR      plan-2    C         0.020
 TRR      plan-2    O         0.020
 TRR      plan-2    OXT       0.020

