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
LHC      LHC '(2S)-2-amino-4-(4-amino-2-oxopyrimid' peptide            26  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LHC
#
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
 LHC           N      N    NH2       0.000      0.000    0.000    0.000
 LHC           HN1    H    H         0.000      0.749   -0.084    0.677
 LHC           HN2    H    H         0.000      0.051   -0.525   -0.865
 LHC           CA     C    CH1       0.000     -1.149    0.874    0.270
 LHC           HA     H    H         0.000     -1.161    1.698   -0.456
 LHC           CB     C    CH2       0.000     -2.443    0.068    0.149
 LHC           HB     H    H         0.000     -3.290    0.695    0.437
 LHC           HBA    H    H         0.000     -2.394   -0.800    0.809
 LHC           CG     C    CH2       0.000     -2.620   -0.397   -1.298
 LHC           HG     H    H         0.000     -1.772   -1.022   -1.585
 LHC           HGA    H    H         0.000     -2.668    0.473   -1.956
 LHC           N1     N    NR6       0.000     -3.860   -1.169   -1.415
 LHC           C2     C    CR6       0.000     -5.014   -0.541   -1.711
 LHC           O2     O    O         0.000     -5.013    0.667   -1.879
 LHC           N3     N    NRD6      0.000     -6.154   -1.219   -1.828
 LHC           C4     C    CR6       0.000     -6.184   -2.532   -1.644
 LHC           N4     N    NH2       0.000     -7.368   -3.222   -1.762
 LHC           HN42   H    H         0.000     -8.227   -2.732   -1.989
 LHC           HN41   H    H         0.000     -7.394   -4.225   -1.621
 LHC           C5     C    CR16      0.000     -4.993   -3.219   -1.327
 LHC           H5     H    H         0.000     -5.001   -4.291   -1.174
 LHC           C6     C    CR16      0.000     -3.841   -2.517   -1.217
 LHC           H6     H    H         0.000     -2.914   -3.021   -0.975
 LHC           C      C    C         0.000     -1.036    1.435    1.665
 LHC           O      O    OC       -0.500     -0.307    0.869    2.509
 LHC           OXT    O    OC       -0.500     -1.671    2.467    1.977
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
 LHC      N      n/a    CA     START
 LHC      HN1    N      .      .
 LHC      HN2    N      .      .
 LHC      CA     N      C      .
 LHC      HA     CA     .      .
 LHC      CB     CA     CG     .
 LHC      HB     CB     .      .
 LHC      HBA    CB     .      .
 LHC      CG     CB     N1     .
 LHC      HG     CG     .      .
 LHC      HGA    CG     .      .
 LHC      N1     CG     C2     .
 LHC      C2     N1     N3     .
 LHC      O2     C2     .      .
 LHC      N3     C2     C4     .
 LHC      C4     N3     C5     .
 LHC      N4     C4     HN41   .
 LHC      HN42   N4     .      .
 LHC      HN41   N4     .      .
 LHC      C5     C4     C6     .
 LHC      H5     C5     .      .
 LHC      C6     C5     H6     .
 LHC      H6     C6     .      .
 LHC      C      CA     .      END
 LHC      O      C      .      .
 LHC      OXT    C      .      .
 LHC      N1     C6     .    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
 LHC      CA     N         single      1.450    0.020
 LHC      C      CA        single      1.500    0.020
 LHC      HA     CA        single      1.099    0.020
 LHC      CB     CA        single      1.524    0.020
 LHC      HBA    CB        single      1.092    0.020
 LHC      HB     CB        single      1.092    0.020
 LHC      CG     CB        single      1.524    0.020
 LHC      HG     CG        single      1.092    0.020
 LHC      HGA    CG        single      1.092    0.020
 LHC      N1     CG        single      1.465    0.020
 LHC      C2     N1        single      1.410    0.020
 LHC      N1     C6        single      1.337    0.020
 LHC      H6     C6        single      1.083    0.020
 LHC      C6     C5        double      1.390    0.020
 LHC      C5     C4        single      1.390    0.020
 LHC      H5     C5        single      1.083    0.020
 LHC      C4     N3        double      1.350    0.020
 LHC      N4     C4        single      1.355    0.020
 LHC      N3     C2        single      1.350    0.020
 LHC      O2     C2        double      1.250    0.020
 LHC      O      C         deloc       1.250    0.020
 LHC      OXT    C         deloc       1.250    0.020
 LHC      HN1    N         single      1.010    0.020
 LHC      HN2    N         single      1.010    0.020
 LHC      HN41   N4        single      1.010    0.020
 LHC      HN42   N4        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
 LHC      HN1    N      HN2     120.000    3.000
 LHC      HN1    N      CA      120.000    3.000
 LHC      HN2    N      CA      120.000    3.000
 LHC      N      CA     HA      109.470    3.000
 LHC      N      CA     CB      109.470    3.000
 LHC      N      CA     C       109.470    3.000
 LHC      HA     CA     CB      108.340    3.000
 LHC      HA     CA     C       108.810    3.000
 LHC      CB     CA     C       109.470    3.000
 LHC      CA     CB     HB      109.470    3.000
 LHC      CA     CB     HBA     109.470    3.000
 LHC      CA     CB     CG      111.000    3.000
 LHC      HB     CB     HBA     107.900    3.000
 LHC      HB     CB     CG      109.470    3.000
 LHC      HBA    CB     CG      109.470    3.000
 LHC      CB     CG     HG      109.470    3.000
 LHC      CB     CG     HGA     109.470    3.000
 LHC      CB     CG     N1      109.470    3.000
 LHC      HG     CG     HGA     107.900    3.000
 LHC      HG     CG     N1      109.470    3.000
 LHC      HGA    CG     N1      109.470    3.000
 LHC      CG     N1     C2      120.000    3.000
 LHC      CG     N1     C6      120.000    3.000
 LHC      C2     N1     C6      120.000    3.000
 LHC      N1     C2     O2      120.000    3.000
 LHC      N1     C2     N3      120.000    3.000
 LHC      O2     C2     N3      120.000    3.000
 LHC      C2     N3     C4      120.000    3.000
 LHC      N3     C4     N4      120.000    3.000
 LHC      N3     C4     C5      120.000    3.000
 LHC      N4     C4     C5      120.000    3.000
 LHC      C4     N4     HN42    120.000    3.000
 LHC      C4     N4     HN41    120.000    3.000
 LHC      HN42   N4     HN41    120.000    3.000
 LHC      C4     C5     H5      120.000    3.000
 LHC      C4     C5     C6      120.000    3.000
 LHC      H5     C5     C6      120.000    3.000
 LHC      C5     C6     H6      120.000    3.000
 LHC      C5     C6     N1      120.000    3.000
 LHC      H6     C6     N1      120.000    3.000
 LHC      CA     C      O       118.500    3.000
 LHC      CA     C      OXT     118.500    3.000
 LHC      O      C      OXT     123.000    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
 LHC      var_1    HN2    N      CA     C        175.000   20.000   1
 LHC      var_2    N      CA     CB     CG       -64.980   20.000   3
 LHC      var_3    CA     CB     CG     N1       179.992   20.000   3
 LHC      var_4    CB     CG     N1     C2        89.965   20.000   1
 LHC      CONST_1  CG     N1     C6     C5       180.000    0.000   0
 LHC      CONST_2  CG     N1     C2     N3       180.000    0.000   0
 LHC      CONST_3  N1     C2     N3     C4         0.000    0.000   0
 LHC      CONST_4  C2     N3     C4     C5         0.000    0.000   0
 LHC      CONST_5  N3     C4     N4     HN41     180.000    0.000   0
 LHC      CONST_6  N3     C4     C5     C6         0.000    0.000   0
 LHC      CONST_7  C4     C5     C6     N1         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
 LHC      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
 LHC      plan-1    N         0.020
 LHC      plan-1    CA        0.020
 LHC      plan-1    HN1       0.020
 LHC      plan-1    HN2       0.020
 LHC      plan-2    N1        0.020
 LHC      plan-2    CG        0.020
 LHC      plan-2    C6        0.020
 LHC      plan-2    C2        0.020
 LHC      plan-2    C5        0.020
 LHC      plan-2    C4        0.020
 LHC      plan-2    N3        0.020
 LHC      plan-2    H6        0.020
 LHC      plan-2    H5        0.020
 LHC      plan-2    N4        0.020
 LHC      plan-2    O2        0.020
 LHC      plan-2    HN42      0.020
 LHC      plan-2    HN41      0.020
 LHC      plan-3    N4        0.020
 LHC      plan-3    C4        0.020
 LHC      plan-3    HN41      0.020
 LHC      plan-3    HN42      0.020
 LHC      plan-4    C         0.020
 LHC      plan-4    CA        0.020
 LHC      plan-4    O         0.020
 LHC      plan-4    OXT       0.020
# ------------------------------------------------------
