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
HSM      HSM 'HISTAMINE                           ' non-polymer        17   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HSM
#
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
 HSM           N      N    NH2       0.000      0.000    0.000    0.000
 HSM           H1     H    H         0.000      0.383   -0.781   -0.520
 HSM           H2     H    H         0.000      0.607    0.535    0.610
 HSM           CA     C    CH2       0.000     -1.420    0.353   -0.130
 HSM           HA1    H    H         0.000     -1.508    1.375   -0.503
 HSM           HA2    H    H         0.000     -1.902    0.281    0.848
 HSM           CB     C    CH2       0.000     -2.099   -0.609   -1.106
 HSM           HB1    H    H         0.000     -2.009   -1.630   -0.732
 HSM           HB2    H    H         0.000     -1.615   -0.536   -2.083
 HSM           CG     C    CR5       0.000     -3.554   -0.247   -1.238
 HSM           CD2    C    CR15      0.000     -4.181    0.112   -2.375
 HSM           HD2    H    H         0.000     -3.736    0.195   -3.359
 HSM           NE2    N    NR15      0.000     -5.488    0.351   -2.049
 HSM           HE2    H    H         0.000     -6.242    0.649   -2.700
 HSM           CE1    C    CR15      0.000     -5.615    0.129   -0.723
 HSM           HE1    H    H         0.000     -6.528    0.233   -0.150
 HSM           ND1    N    NRD5      0.000     -4.455   -0.232   -0.246
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
 HSM      N      n/a    CA     START
 HSM      H1     N      .      .
 HSM      H2     N      .      .
 HSM      CA     N      CB     .
 HSM      HA1    CA     .      .
 HSM      HA2    CA     .      .
 HSM      CB     CA     CG     .
 HSM      HB1    CB     .      .
 HSM      HB2    CB     .      .
 HSM      CG     CB     CD2    .
 HSM      CD2    CG     NE2    .
 HSM      HD2    CD2    .      .
 HSM      NE2    CD2    CE1    .
 HSM      HE2    NE2    .      .
 HSM      CE1    NE2    ND1    .
 HSM      HE1    CE1    .      .
 HSM      ND1    CE1    .      END
 HSM      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
 HSM      CA     N         single      1.450    0.020
 HSM      H1     N         single      1.010    0.020
 HSM      H2     N         single      1.010    0.020
 HSM      CB     CA        single      1.524    0.020
 HSM      HA1    CA        single      1.092    0.020
 HSM      HA2    CA        single      1.092    0.020
 HSM      CG     CB        single      1.510    0.020
 HSM      HB1    CB        single      1.092    0.020
 HSM      HB2    CB        single      1.092    0.020
 HSM      CG     ND1       single      1.350    0.020
 HSM      CD2    CG        double      1.387    0.020
 HSM      ND1    CE1       double      1.350    0.020
 HSM      NE2    CD2       single      1.350    0.020
 HSM      HD2    CD2       single      1.083    0.020
 HSM      CE1    NE2       single      1.350    0.020
 HSM      HE1    CE1       single      1.083    0.020
 HSM      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
 HSM      H1     N      H2      120.000    3.000
 HSM      H1     N      CA      120.000    3.000
 HSM      H2     N      CA      120.000    3.000
 HSM      N      CA     HA1     109.470    3.000
 HSM      N      CA     HA2     109.470    3.000
 HSM      N      CA     CB      109.470    3.000
 HSM      HA1    CA     HA2     107.900    3.000
 HSM      HA1    CA     CB      109.470    3.000
 HSM      HA2    CA     CB      109.470    3.000
 HSM      CA     CB     HB1     109.470    3.000
 HSM      CA     CB     HB2     109.470    3.000
 HSM      CA     CB     CG      109.470    3.000
 HSM      HB1    CB     HB2     107.900    3.000
 HSM      HB1    CB     CG      109.470    3.000
 HSM      HB2    CB     CG      109.470    3.000
 HSM      CB     CG     CD2     126.000    3.000
 HSM      CB     CG     ND1     126.000    3.000
 HSM      CD2    CG     ND1     108.000    3.000
 HSM      CG     CD2    HD2     126.000    3.000
 HSM      CG     CD2    NE2     108.000    3.000
 HSM      HD2    CD2    NE2     126.000    3.000
 HSM      CD2    NE2    HE2     126.000    3.000
 HSM      CD2    NE2    CE1     108.000    3.000
 HSM      HE2    NE2    CE1     126.000    3.000
 HSM      NE2    CE1    HE1     126.000    3.000
 HSM      NE2    CE1    ND1     108.000    3.000
 HSM      HE1    CE1    ND1     126.000    3.000
 HSM      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
 HSM      var_1    H2     N      CA     CB       179.969   20.000   1
 HSM      var_2    N      CA     CB     CG       179.979   20.000   3
 HSM      var_3    CA     CB     CG     CD2      120.077   20.000   2
 HSM      CONST_1  CB     CG     ND1    CE1      180.000    0.000   0
 HSM      CONST_2  CB     CG     CD2    NE2      180.000    0.000   0
 HSM      CONST_3  CG     CD2    NE2    CE1        0.000    0.000   0
 HSM      CONST_4  CD2    NE2    CE1    ND1        0.000    0.000   0
 HSM      CONST_5  NE2    CE1    ND1    CG         0.000    0.000   0
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
 HSM      plan-1    N         0.020
 HSM      plan-1    CA        0.020
 HSM      plan-1    H1        0.020
 HSM      plan-1    H2        0.020
 HSM      plan-2    CG        0.020
 HSM      plan-2    CB        0.020
 HSM      plan-2    ND1       0.020
 HSM      plan-2    CD2       0.020
 HSM      plan-2    CE1       0.020
 HSM      plan-2    NE2       0.020
 HSM      plan-2    HD2       0.020
 HSM      plan-2    HE1       0.020
 HSM      plan-2    HE2       0.020
# ------------------------------------------------------
