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
AHP      AHP '2-AMINO-HEPTANOIC ACID              ' peptide            24  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AHP
#
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
 AHP           N      N    NH2       0.000      0.000    0.000    0.000
 AHP           HN1    H    H         0.000      0.718    0.480   -0.530
 AHP           HN2    H    H         0.000      0.167   -0.224    0.974
 AHP           CA     C    CH1       0.000     -1.271   -0.367   -0.638
 AHP           HA     H    H         0.000     -1.360   -1.462   -0.674
 AHP           CB     C    CH2       0.000     -2.432    0.211    0.173
 AHP           HB2    H    H         0.000     -3.377   -0.062   -0.302
 AHP           HB3    H    H         0.000     -2.344    1.299    0.208
 AHP           CG     C    CH2       0.000     -2.394   -0.351    1.594
 AHP           HG2    H    H         0.000     -1.447   -0.078    2.066
 AHP           HG3    H    H         0.000     -2.480   -1.439    1.556
 AHP           CD     C    CH2       0.000     -3.555    0.227    2.404
 AHP           HD2    H    H         0.000     -4.499   -0.046    1.929
 AHP           HD3    H    H         0.000     -3.466    1.315    2.439
 AHP           CE     C    CH2       0.000     -3.516   -0.335    3.826
 AHP           HE2    H    H         0.000     -2.570   -0.062    4.298
 AHP           HE3    H    H         0.000     -3.603   -1.423    3.788
 AHP           CZ     C    CH3       0.000     -4.678    0.243    4.636
 AHP           HZ3    H    H         0.000     -4.597    1.299    4.672
 AHP           HZ2    H    H         0.000     -5.598   -0.022    4.179
 AHP           HZ1    H    H         0.000     -4.653   -0.145    5.622
 AHP           C      C    C         0.000     -1.309    0.186   -2.037
 AHP           O      O    OC       -0.500     -0.699    1.243   -2.310
 AHP           OXT    O    OC       -0.500     -1.953   -0.411   -2.929
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
 AHP      N      n/a    CA     START
 AHP      HN1    N      .      .
 AHP      HN2    N      .      .
 AHP      CA     N      C      .
 AHP      HA     CA     .      .
 AHP      CB     CA     CG     .
 AHP      HB2    CB     .      .
 AHP      HB3    CB     .      .
 AHP      CG     CB     CD     .
 AHP      HG2    CG     .      .
 AHP      HG3    CG     .      .
 AHP      CD     CG     CE     .
 AHP      HD2    CD     .      .
 AHP      HD3    CD     .      .
 AHP      CE     CD     CZ     .
 AHP      HE2    CE     .      .
 AHP      HE3    CE     .      .
 AHP      CZ     CE     HZ1    .
 AHP      HZ3    CZ     .      .
 AHP      HZ2    CZ     .      .
 AHP      HZ1    CZ     .      .
 AHP      C      CA     .      END
 AHP      O      C      .      .
 AHP      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
 AHP      CA     N         single      1.450    0.020
 AHP      C      CA        single      1.500    0.020
 AHP      CB     CA        single      1.524    0.020
 AHP      HA     CA        single      1.099    0.020
 AHP      O      C         deloc       1.250    0.020
 AHP      OXT    C         deloc       1.250    0.020
 AHP      CG     CB        single      1.524    0.020
 AHP      HB2    CB        single      1.092    0.020
 AHP      HB3    CB        single      1.092    0.020
 AHP      CD     CG        single      1.524    0.020
 AHP      HG2    CG        single      1.092    0.020
 AHP      HG3    CG        single      1.092    0.020
 AHP      CE     CD        single      1.524    0.020
 AHP      HD2    CD        single      1.092    0.020
 AHP      HD3    CD        single      1.092    0.020
 AHP      CZ     CE        single      1.513    0.020
 AHP      HE2    CE        single      1.092    0.020
 AHP      HE3    CE        single      1.092    0.020
 AHP      HZ1    CZ        single      1.059    0.020
 AHP      HZ2    CZ        single      1.059    0.020
 AHP      HZ3    CZ        single      1.059    0.020
 AHP      HN1    N         single      1.010    0.020
 AHP      HN2    N         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
 AHP      HN1    N      HN2     120.000    3.000
 AHP      HN1    N      CA      120.000    3.000
 AHP      HN2    N      CA      120.000    3.000
 AHP      N      CA     HA      109.470    3.000
 AHP      N      CA     CB      109.470    3.000
 AHP      N      CA     C       109.470    3.000
 AHP      HA     CA     CB      108.340    3.000
 AHP      HA     CA     C       108.810    3.000
 AHP      CB     CA     C       109.470    3.000
 AHP      CA     CB     HB2     109.470    3.000
 AHP      CA     CB     HB3     109.470    3.000
 AHP      CA     CB     CG      111.000    3.000
 AHP      HB2    CB     HB3     107.900    3.000
 AHP      HB2    CB     CG      109.470    3.000
 AHP      HB3    CB     CG      109.470    3.000
 AHP      CB     CG     HG2     109.470    3.000
 AHP      CB     CG     HG3     109.470    3.000
 AHP      CB     CG     CD      111.000    3.000
 AHP      HG2    CG     HG3     107.900    3.000
 AHP      HG2    CG     CD      109.470    3.000
 AHP      HG3    CG     CD      109.470    3.000
 AHP      CG     CD     HD2     109.470    3.000
 AHP      CG     CD     HD3     109.470    3.000
 AHP      CG     CD     CE      111.000    3.000
 AHP      HD2    CD     HD3     107.900    3.000
 AHP      HD2    CD     CE      109.470    3.000
 AHP      HD3    CD     CE      109.470    3.000
 AHP      CD     CE     HE2     109.470    3.000
 AHP      CD     CE     HE3     109.470    3.000
 AHP      CD     CE     CZ      111.000    3.000
 AHP      HE2    CE     HE3     107.900    3.000
 AHP      HE2    CE     CZ      109.470    3.000
 AHP      HE3    CE     CZ      109.470    3.000
 AHP      CE     CZ     HZ3     109.470    3.000
 AHP      CE     CZ     HZ2     109.470    3.000
 AHP      CE     CZ     HZ1     109.470    3.000
 AHP      HZ3    CZ     HZ2     109.470    3.000
 AHP      HZ3    CZ     HZ1     109.470    3.000
 AHP      HZ2    CZ     HZ1     109.470    3.000
 AHP      CA     C      O       118.500    3.000
 AHP      CA     C      OXT     118.500    3.000
 AHP      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
 AHP      var_1    HN2    N      CA     C        175.000   20.000   1
 AHP      var_2    N      CA     CB     CG       -59.955   20.000   3
 AHP      var_3    CA     CB     CG     CD       180.000   20.000   3
 AHP      var_4    CB     CG     CD     CE       180.000   20.000   3
 AHP      var_5    CG     CD     CE     CZ      -179.972   20.000   3
 AHP      var_6    CD     CE     CZ     HZ1     -179.931   20.000   3
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
 AHP      chir_01  CA     N      C      CB        positiv
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
 AHP      plan-1    N         0.020
 AHP      plan-1    CA        0.020
 AHP      plan-1    HN1       0.020
 AHP      plan-1    HN2       0.020
 AHP      plan-2    C         0.020
 AHP      plan-2    CA        0.020
 AHP      plan-2    O         0.020
 AHP      plan-2    OXT       0.020
# ------------------------------------------------------
