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
HTN      HTN '(3R)-3-hydroxy-N-methyl-D-asparagine' peptide            20  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTN
#
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
 HTN           N      N    NH2       0.000      0.000    0.000    0.000
 HTN           HN1    H    H         0.000      0.290   -0.460   -0.855
 HTN           HN2    H    H         0.000      0.665    0.106    0.757
 HTN           CA     C    CH1       0.000     -1.371    0.509    0.140
 HTN           HA     H    H         0.000     -1.341    1.575    0.403
 HTN           CB     C    CH1       0.000     -2.093   -0.268    1.242
 HTN           HB3    H    H         0.000     -3.119    0.113    1.347
 HTN           OG     O    OH1       0.000     -2.133   -1.655    0.900
 HTN           HOG    H    H         0.000     -1.231   -1.989    0.807
 HTN           CG     C    C         0.000     -1.358   -0.094    2.545
 HTN           OD1    O    O         0.000     -0.833   -1.048    3.078
 HTN           ND2    N    NH1       0.000     -1.282    1.124    3.119
 HTN           HND2   H    H         0.000     -1.719    1.919    2.675
 HTN           CE     C    CH3       0.000     -0.567    1.295    4.385
 HTN           HE3    H    H         0.000      0.447    1.009    4.263
 HTN           HE2    H    H         0.000     -0.610    2.311    4.685
 HTN           HE1    H    H         0.000     -1.014    0.690    5.132
 HTN           C      C    C         0.000     -2.108    0.333   -1.163
 HTN           O      O    OC       -0.500     -1.695   -0.490   -2.009
 HTN           OXT    O    OC       -0.500     -3.128    1.016   -1.402
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
 HTN      N      n/a    CA     START
 HTN      HN1    N      .      .
 HTN      HN2    N      .      .
 HTN      CA     N      C      .
 HTN      HA     CA     .      .
 HTN      CB     CA     CG     .
 HTN      HB3    CB     .      .
 HTN      OG     CB     HOG    .
 HTN      HOG    OG     .      .
 HTN      CG     CB     ND2    .
 HTN      OD1    CG     .      .
 HTN      ND2    CG     CE     .
 HTN      HND2   ND2    .      .
 HTN      CE     ND2    HE1    .
 HTN      HE3    CE     .      .
 HTN      HE2    CE     .      .
 HTN      HE1    CE     .      .
 HTN      C      CA     .      END
 HTN      O      C      .      .
 HTN      OXT    C      .      .
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
 HTN      O      C         deloc       1.250    0.020
 HTN      C      CA        single      1.500    0.020
 HTN      OXT    C         deloc       1.250    0.020
 HTN      CE     ND2       single      1.450    0.020
 HTN      CA     N         single      1.450    0.020
 HTN      CB     CA        single      1.524    0.020
 HTN      OG     CB        single      1.432    0.020
 HTN      CG     CB        single      1.500    0.020
 HTN      OD1    CG        double      1.220    0.020
 HTN      ND2    CG        single      1.330    0.020
 HTN      HE1    CE        single      1.059    0.020
 HTN      HE2    CE        single      1.059    0.020
 HTN      HE3    CE        single      1.059    0.020
 HTN      HA     CA        single      1.099    0.020
 HTN      HB3    CB        single      1.099    0.020
 HTN      HOG    OG        single      0.967    0.020
 HTN      HN1    N         single      1.010    0.020
 HTN      HN2    N         single      1.010    0.020
 HTN      HND2   ND2       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
 HTN      HN1    N      HN2     120.000    3.000
 HTN      HN1    N      CA      120.000    3.000
 HTN      HN2    N      CA      120.000    3.000
 HTN      N      CA     HA      109.470    3.000
 HTN      N      CA     CB      109.470    3.000
 HTN      N      CA     C       109.470    3.000
 HTN      HA     CA     CB      108.340    3.000
 HTN      HA     CA     C       108.810    3.000
 HTN      CB     CA     C       109.470    3.000
 HTN      CA     CB     HB3     108.340    3.000
 HTN      CA     CB     OG      109.470    3.000
 HTN      CA     CB     CG      109.470    3.000
 HTN      HB3    CB     OG      109.470    3.000
 HTN      HB3    CB     CG      108.810    3.000
 HTN      OG     CB     CG      109.470    3.000
 HTN      CB     OG     HOG     109.470    3.000
 HTN      CB     CG     OD1     120.500    3.000
 HTN      CB     CG     ND2     116.500    3.000
 HTN      OD1    CG     ND2     123.000    3.000
 HTN      CG     ND2    HND2    120.000    3.000
 HTN      CG     ND2    CE      121.500    3.000
 HTN      HND2   ND2    CE      118.500    3.000
 HTN      ND2    CE     HE3     109.470    3.000
 HTN      ND2    CE     HE2     109.470    3.000
 HTN      ND2    CE     HE1     109.470    3.000
 HTN      HE3    CE     HE2     109.470    3.000
 HTN      HE3    CE     HE1     109.470    3.000
 HTN      HE2    CE     HE1     109.470    3.000
 HTN      CA     C      O       118.500    3.000
 HTN      CA     C      OXT     118.500    3.000
 HTN      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
 HTN      var_1    HN2    N      CA     C        175.000   20.000   1
 HTN      var_2    N      CA     CB     CG        59.981   20.000   3
 HTN      var_3    CA     CB     OG     HOG       60.001   20.000   1
 HTN      var_4    CA     CB     CG     ND2       64.948   20.000   3
 HTN      CONST_1  CB     CG     ND2    CE       180.000    0.000   0
 HTN      var_5    CG     ND2    CE     HE1      -59.970   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
 HTN      chir_01  CA     C      N      CB        positiv
 HTN      chir_02  CB     CA     OG     CG        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
 HTN      plan-1    C         0.020
 HTN      plan-1    O         0.020
 HTN      plan-1    CA        0.020
 HTN      plan-1    OXT       0.020
 HTN      plan-2    N         0.020
 HTN      plan-2    CA        0.020
 HTN      plan-2    HN1       0.020
 HTN      plan-2    HN2       0.020
 HTN      plan-3    CG        0.020
 HTN      plan-3    CB        0.020
 HTN      plan-3    OD1       0.020
 HTN      plan-3    ND2       0.020
 HTN      plan-3    HND2      0.020
 HTN      plan-4    ND2       0.020
 HTN      plan-4    CE        0.020
 HTN      plan-4    CG        0.020
 HTN      plan-4    HND2      0.020
# ------------------------------------------------------
