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
HS9      HS9 'N-ALPHA-METHYL-L-HISTIDINAMIDE      ' non-polymer        24  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HS9
#
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
 HS9           O      O    O         0.000      0.000    0.000    0.000
 HS9           C      C    C         0.000     -0.988    0.595   -0.375
 HS9           NXT    N    NH2       0.000     -0.865    1.805   -0.955
 HS9           HXT2   H    H         0.000      0.049    2.222   -1.080
 HS9           HXT1   H    H         0.000     -1.687    2.306   -1.270
 HS9           CA     C    CH1       0.000     -2.351   -0.019   -0.194
 HS9           HA     H    H         0.000     -2.830   -0.145   -1.176
 HS9           N      N    NH1       0.000     -2.216   -1.330    0.456
 HS9           H      H    H         0.000     -2.300   -1.486    1.451
 HS9           CM     C    CH3       0.000     -1.943   -2.382   -0.532
 HS9           HM3C   H    H         0.000     -2.740   -2.433   -1.230
 HS9           HM2C   H    H         0.000     -1.041   -2.165   -1.046
 HS9           HM1C   H    H         0.000     -1.848   -3.318   -0.041
 HS9           CB     C    CH2       0.000     -3.211    0.897    0.679
 HS9           HB1C   H    H         0.000     -3.238    1.897    0.240
 HS9           HB2C   H    H         0.000     -2.782    0.951    1.681
 HS9           CG     C    CR5       0.000     -4.612    0.345    0.759
 HS9           CD2    C    CR15      0.000     -5.284    0.054    1.889
 HS9           HD2    H    H         0.000     -4.923    0.172    2.904
 HS9           NE2    N    NR15      0.000     -6.511   -0.419    1.510
 HS9           HE2    H    H         0.000     -7.275   -0.731    2.143
 HS9           CE1    C    CR15      0.000     -6.544   -0.406    0.160
 HS9           HE1    H    H         0.000     -7.379   -0.721   -0.454
 HS9           ND1    N    NRD5      0.000     -5.404    0.050   -0.282
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
 HS9      O      n/a    C      START
 HS9      C      O      CA     .
 HS9      NXT    C      HXT1   .
 HS9      HXT2   NXT    .      .
 HS9      HXT1   NXT    .      .
 HS9      CA     C      CB     .
 HS9      HA     CA     .      .
 HS9      N      CA     CM     .
 HS9      H      N      .      .
 HS9      CM     N      HM1C   .
 HS9      HM3C   CM     .      .
 HS9      HM2C   CM     .      .
 HS9      HM1C   CM     .      .
 HS9      CB     CA     CG     .
 HS9      HB1C   CB     .      .
 HS9      HB2C   CB     .      .
 HS9      CG     CB     CD2    .
 HS9      CD2    CG     NE2    .
 HS9      HD2    CD2    .      .
 HS9      NE2    CD2    CE1    .
 HS9      HE2    NE2    .      .
 HS9      CE1    NE2    ND1    .
 HS9      HE1    CE1    .      .
 HS9      ND1    CE1    .      END
 HS9      CG     ND1    .    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
 HS9      H      N         single      1.010    0.020
 HS9      N      CA        single      1.450    0.020
 HS9      CM     N         single      1.450    0.020
 HS9      CA     C         single      1.500    0.020
 HS9      CB     CA        single      1.524    0.020
 HS9      C      O         double      1.220    0.020
 HS9      NXT    C         single      1.332    0.020
 HS9      CG     CB        single      1.510    0.020
 HS9      CG     ND1       single      1.350    0.020
 HS9      CD2    CG        double      1.387    0.020
 HS9      ND1    CE1       double      1.350    0.020
 HS9      NE2    CD2       single      1.350    0.020
 HS9      CE1    NE2       single      1.350    0.020
 HS9      HA     CA        single      1.099    0.020
 HS9      HM1C   CM        single      1.059    0.020
 HS9      HM2C   CM        single      1.059    0.020
 HS9      HM3C   CM        single      1.059    0.020
 HS9      HB1C   CB        single      1.092    0.020
 HS9      HB2C   CB        single      1.092    0.020
 HS9      HXT1   NXT       single      1.010    0.020
 HS9      HXT2   NXT       single      1.010    0.020
 HS9      HD2    CD2       single      1.083    0.020
 HS9      HE1    CE1       single      1.083    0.020
 HS9      HE2    NE2       single      1.040    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
 HS9      O      C      NXT     123.000    3.000
 HS9      O      C      CA      120.500    3.000
 HS9      NXT    C      CA      120.000    3.000
 HS9      C      NXT    HXT2    120.000    3.000
 HS9      C      NXT    HXT1    120.000    3.000
 HS9      HXT2   NXT    HXT1    120.000    3.000
 HS9      C      CA     HA      108.810    3.000
 HS9      C      CA     N       111.600    3.000
 HS9      C      CA     CB      109.470    3.000
 HS9      HA     CA     N       108.550    3.000
 HS9      HA     CA     CB      108.340    3.000
 HS9      N      CA     CB      110.000    3.000
 HS9      CA     N      H       118.500    3.000
 HS9      CA     N      CM      120.000    3.000
 HS9      H      N      CM      118.500    3.000
 HS9      N      CM     HM3C    109.470    3.000
 HS9      N      CM     HM2C    109.470    3.000
 HS9      N      CM     HM1C    109.470    3.000
 HS9      HM3C   CM     HM2C    109.470    3.000
 HS9      HM3C   CM     HM1C    109.470    3.000
 HS9      HM2C   CM     HM1C    109.470    3.000
 HS9      CA     CB     HB1C    109.470    3.000
 HS9      CA     CB     HB2C    109.470    3.000
 HS9      CA     CB     CG      109.470    3.000
 HS9      HB1C   CB     HB2C    107.900    3.000
 HS9      HB1C   CB     CG      109.470    3.000
 HS9      HB2C   CB     CG      109.470    3.000
 HS9      CB     CG     CD2     126.000    3.000
 HS9      CB     CG     ND1     126.000    3.000
 HS9      CD2    CG     ND1     108.000    3.000
 HS9      CG     CD2    HD2     126.000    3.000
 HS9      CG     CD2    NE2     108.000    3.000
 HS9      HD2    CD2    NE2     126.000    3.000
 HS9      CD2    NE2    HE2     126.000    3.000
 HS9      CD2    NE2    CE1     108.000    3.000
 HS9      HE2    NE2    CE1     126.000    3.000
 HS9      NE2    CE1    HE1     126.000    3.000
 HS9      NE2    CE1    ND1     108.000    3.000
 HS9      HE1    CE1    ND1     126.000    3.000
 HS9      CE1    ND1    CG      108.000    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
 HS9      CONST_1  O      C      NXT    HXT1     180.000    0.000   0
 HS9      var_1    O      C      CA     CB       120.017   20.000   3
 HS9      var_2    C      CA     N      CM       -85.009   20.000   3
 HS9      var_3    CA     N      CM     HM1C     179.924   20.000   1
 HS9      var_4    C      CA     CB     CG       175.013   20.000   3
 HS9      var_5    CA     CB     CG     CD2      124.688   20.000   2
 HS9      CONST_2  CB     CG     ND1    CE1      180.000    0.000   0
 HS9      CONST_3  CB     CG     CD2    NE2      180.000    0.000   0
 HS9      CONST_4  CG     CD2    NE2    CE1        0.000    0.000   0
 HS9      CONST_5  CD2    NE2    CE1    ND1        0.000    0.000   0
 HS9      CONST_6  NE2    CE1    ND1    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
 HS9      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
 HS9      plan-1    N         0.020
 HS9      plan-1    CA        0.020
 HS9      plan-1    CM        0.020
 HS9      plan-1    H         0.020
 HS9      plan-2    CG        0.020
 HS9      plan-2    CB        0.020
 HS9      plan-2    ND1       0.020
 HS9      plan-2    CD2       0.020
 HS9      plan-2    CE1       0.020
 HS9      plan-2    NE2       0.020
 HS9      plan-2    HD2       0.020
 HS9      plan-2    HE1       0.020
 HS9      plan-2    HE2       0.020
 HS9      plan-3    C         0.020
 HS9      plan-3    CA        0.020
 HS9      plan-3    O         0.020
 HS9      plan-3    NXT       0.020
 HS9      plan-3    HXT2      0.020
 HS9      plan-3    HXT1      0.020
 HS9      plan-4    NXT       0.020
 HS9      plan-4    C         0.020
 HS9      plan-4    HXT1      0.020
 HS9      plan-4    HXT2      0.020
# ------------------------------------------------------
