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
HMA      HMA 'HYDROXYAMINOALANINE                 ' non-polymer        15   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HMA
#
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
 HMA           O      O    O         0.000      0.000    0.000    0.000
 HMA           C      C    C         0.000     -0.853   -0.115    0.853
 HMA           N2     N    NH1       0.000     -0.827    0.676    1.943
 HMA           HN2    H    H         0.000     -1.539    0.581    2.653
 HMA           OH     O    OH1       0.000      0.199    1.640    2.093
 HMA           HO     H    H         0.000      0.224    2.214    2.876
 HMA           CA     C    CH1       0.000     -1.944   -1.142    0.692
 HMA           HA     H    H         0.000     -2.857   -0.787    1.190
 HMA           CB     C    CH3       0.000     -1.498   -2.461    1.324
 HMA           HB3    H    H         0.000     -0.618   -2.805    0.845
 HMA           HB2    H    H         0.000     -1.303   -2.312    2.355
 HMA           HB1    H    H         0.000     -2.265   -3.184    1.212
 HMA           N      N    NH2       0.000     -2.215   -1.349   -0.736
 HMA           HN2A   H    H         0.000     -1.763   -0.768   -1.432
 HMA           HN1    H    H         0.000     -2.856   -2.075   -1.034
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
 HMA      O      n/a    C      START
 HMA      C      O      CA     .
 HMA      N2     C      OH     .
 HMA      HN2    N2     .      .
 HMA      OH     N2     HO     .
 HMA      HO     OH     .      .
 HMA      CA     C      N      .
 HMA      HA     CA     .      .
 HMA      CB     CA     HB1    .
 HMA      HB3    CB     .      .
 HMA      HB2    CB     .      .
 HMA      HB1    CB     .      .
 HMA      N      CA     HN1    .
 HMA      HN2A   N      .      .
 HMA      HN1    N      .      END
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
 HMA      N      CA        single      1.450    0.020
 HMA      HN1    N         single      1.010    0.020
 HMA      HN2A   N         single      1.010    0.020
 HMA      CB     CA        single      1.524    0.020
 HMA      CA     C         single      1.500    0.020
 HMA      HA     CA        single      1.099    0.020
 HMA      HB1    CB        single      1.059    0.020
 HMA      HB2    CB        single      1.059    0.020
 HMA      HB3    CB        single      1.059    0.020
 HMA      C      O         double      1.220    0.020
 HMA      N2     C         single      1.330    0.020
 HMA      OH     N2        single      1.392    0.020
 HMA      HN2    N2        single      1.010    0.020
 HMA      HO     OH        single      0.967    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
 HMA      O      C      N2      123.000    3.000
 HMA      O      C      CA      120.500    3.000
 HMA      N2     C      CA      116.500    3.000
 HMA      C      N2     HN2     120.000    3.000
 HMA      C      N2     OH      120.000    3.000
 HMA      HN2    N2     OH      120.200    3.000
 HMA      N2     OH     HO      120.000    3.000
 HMA      C      CA     HA      108.810    3.000
 HMA      C      CA     CB      109.470    3.000
 HMA      C      CA     N       109.470    3.000
 HMA      HA     CA     CB      108.340    3.000
 HMA      HA     CA     N       109.470    3.000
 HMA      CB     CA     N       109.470    3.000
 HMA      CA     CB     HB3     109.470    3.000
 HMA      CA     CB     HB2     109.470    3.000
 HMA      CA     CB     HB1     109.470    3.000
 HMA      HB3    CB     HB2     109.470    3.000
 HMA      HB3    CB     HB1     109.470    3.000
 HMA      HB2    CB     HB1     109.470    3.000
 HMA      CA     N      HN2A    120.000    3.000
 HMA      CA     N      HN1     120.000    3.000
 HMA      HN2A   N      HN1     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
 HMA      CONST_1  O      C      N2     OH         0.000    0.000   0
 HMA      var_1    C      N2     OH     HO      -179.953   20.000   1
 HMA      var_2    O      C      CA     N        -29.918   20.000   3
 HMA      var_3    C      CA     CB     HB1      179.953   20.000   3
 HMA      var_4    C      CA     N      HN1      173.823   20.000   1
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
 HMA      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
 HMA      plan-1    N         0.020
 HMA      plan-1    CA        0.020
 HMA      plan-1    HN1       0.020
 HMA      plan-1    HN2A      0.020
 HMA      plan-2    C         0.020
 HMA      plan-2    CA        0.020
 HMA      plan-2    O         0.020
 HMA      plan-2    N2        0.020
 HMA      plan-2    HN2       0.020
 HMA      plan-3    N2        0.020
 HMA      plan-3    C         0.020
 HMA      plan-3    OH        0.020
 HMA      plan-3    HN2       0.020
# ------------------------------------------------------
