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
AHH      AHH 'AMINO-HYDROXYHEPTANOIC ACID         ' non-polymer        25  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AHH
#
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
 AHH           O3     O    OC       -0.500      0.000    0.000    0.000
 AHH           C2     C    C         0.000     -0.450    0.282    1.133
 AHH           O2     O    OC       -0.500      0.145    1.118    1.849
 AHH           C1     C    CH1       0.000     -1.705   -0.383    1.632
 AHH           HC11   H    H         0.000     -1.552   -1.471    1.670
 AHH           O1     O    OH1       0.000     -2.012    0.101    2.941
 AHH           HO11   H    H         0.000     -2.147    1.057    2.906
 AHH           CA     C    CH1       0.000     -2.864   -0.065    0.686
 AHH           HCA1   H    H         0.000     -2.627   -0.437   -0.321
 AHH           N      N    NH2       0.000     -3.067    1.388    0.634
 AHH           HN2    H    H         0.000     -3.981    1.784    0.821
 AHH           HN1    H    H         0.000     -2.295    2.005    0.409
 AHH           CB     C    CH2       0.000     -4.137   -0.741    1.193
 AHH           HCB1   H    H         0.000     -4.371   -0.371    2.194
 AHH           HCB2   H    H         0.000     -3.984   -1.821    1.233
 AHH           CG     C    CH2       0.000     -5.296   -0.423    0.247
 AHH           HCG1   H    H         0.000     -5.059   -0.793   -0.753
 AHH           HCG2   H    H         0.000     -5.446    0.658    0.208
 AHH           CD     C    CH2       0.000     -6.571   -1.098    0.754
 AHH           HCD1   H    H         0.000     -6.804   -0.728    1.755
 AHH           HCD2   H    H         0.000     -6.418   -2.179    0.794
 AHH           CE     C    CH3       0.000     -7.729   -0.781   -0.192
 AHH           HCE3   H    H         0.000     -7.880    0.268   -0.232
 AHH           HCE2   H    H         0.000     -7.504   -1.139   -1.164
 AHH           HCE1   H    H         0.000     -8.614   -1.248    0.158
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
 AHH      O3     n/a    C2     START
 AHH      C2     O3     C1     .
 AHH      O2     C2     .      .
 AHH      C1     C2     CA     .
 AHH      HC11   C1     .      .
 AHH      O1     C1     HO11   .
 AHH      HO11   O1     .      .
 AHH      CA     C1     CB     .
 AHH      HCA1   CA     .      .
 AHH      N      CA     HN1    .
 AHH      HN2    N      .      .
 AHH      HN1    N      .      .
 AHH      CB     CA     CG     .
 AHH      HCB1   CB     .      .
 AHH      HCB2   CB     .      .
 AHH      CG     CB     CD     .
 AHH      HCG1   CG     .      .
 AHH      HCG2   CG     .      .
 AHH      CD     CG     CE     .
 AHH      HCD1   CD     .      .
 AHH      HCD2   CD     .      .
 AHH      CE     CD     HCE1   .
 AHH      HCE3   CE     .      .
 AHH      HCE2   CE     .      .
 AHH      HCE1   CE     .      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
 AHH      N      CA        single      1.450    0.020
 AHH      HN1    N         single      1.010    0.020
 AHH      HN2    N         single      1.010    0.020
 AHH      CB     CA        single      1.524    0.020
 AHH      CA     C1        single      1.524    0.020
 AHH      HCA1   CA        single      1.099    0.020
 AHH      CG     CB        single      1.524    0.020
 AHH      HCB1   CB        single      1.092    0.020
 AHH      HCB2   CB        single      1.092    0.020
 AHH      CD     CG        single      1.524    0.020
 AHH      HCG1   CG        single      1.092    0.020
 AHH      HCG2   CG        single      1.092    0.020
 AHH      O1     C1        single      1.432    0.020
 AHH      HO11   O1        single      0.967    0.020
 AHH      O2     C2        deloc       1.250    0.020
 AHH      CE     CD        single      1.513    0.020
 AHH      HCD1   CD        single      1.092    0.020
 AHH      HCD2   CD        single      1.092    0.020
 AHH      HCE1   CE        single      1.059    0.020
 AHH      HCE2   CE        single      1.059    0.020
 AHH      HCE3   CE        single      1.059    0.020
 AHH      C1     C2        single      1.500    0.020
 AHH      HC11   C1        single      1.099    0.020
 AHH      C2     O3        deloc       1.250    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
 AHH      O3     C2     O2      123.000    3.000
 AHH      O3     C2     C1      118.500    3.000
 AHH      O2     C2     C1      118.500    3.000
 AHH      C2     C1     HC11    108.810    3.000
 AHH      C2     C1     O1      109.470    3.000
 AHH      C2     C1     CA      109.470    3.000
 AHH      HC11   C1     O1      109.470    3.000
 AHH      HC11   C1     CA      108.340    3.000
 AHH      O1     C1     CA      109.470    3.000
 AHH      C1     O1     HO11    109.470    3.000
 AHH      C1     CA     HCA1    108.340    3.000
 AHH      C1     CA     N       109.470    3.000
 AHH      C1     CA     CB      111.000    3.000
 AHH      HCA1   CA     N       109.470    3.000
 AHH      HCA1   CA     CB      108.340    3.000
 AHH      N      CA     CB      109.470    3.000
 AHH      CA     N      HN2     120.000    3.000
 AHH      CA     N      HN1     120.000    3.000
 AHH      HN2    N      HN1     120.000    3.000
 AHH      CA     CB     HCB1    109.470    3.000
 AHH      CA     CB     HCB2    109.470    3.000
 AHH      CA     CB     CG      111.000    3.000
 AHH      HCB1   CB     HCB2    107.900    3.000
 AHH      HCB1   CB     CG      109.470    3.000
 AHH      HCB2   CB     CG      109.470    3.000
 AHH      CB     CG     HCG1    109.470    3.000
 AHH      CB     CG     HCG2    109.470    3.000
 AHH      CB     CG     CD      111.000    3.000
 AHH      HCG1   CG     HCG2    107.900    3.000
 AHH      HCG1   CG     CD      109.470    3.000
 AHH      HCG2   CG     CD      109.470    3.000
 AHH      CG     CD     HCD1    109.470    3.000
 AHH      CG     CD     HCD2    109.470    3.000
 AHH      CG     CD     CE      111.000    3.000
 AHH      HCD1   CD     HCD2    107.900    3.000
 AHH      HCD1   CD     CE      109.470    3.000
 AHH      HCD2   CD     CE      109.470    3.000
 AHH      CD     CE     HCE3    109.470    3.000
 AHH      CD     CE     HCE2    109.470    3.000
 AHH      CD     CE     HCE1    109.470    3.000
 AHH      HCE3   CE     HCE2    109.470    3.000
 AHH      HCE3   CE     HCE1    109.470    3.000
 AHH      HCE2   CE     HCE1    109.470    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
 AHH      var_1    O3     C2     C1     CA       -59.999   20.000   3
 AHH      var_2    C2     C1     O1     HO11      60.066   20.000   1
 AHH      var_3    C2     C1     CA     CB       179.982   20.000   3
 AHH      var_4    C1     CA     N      HN1       53.709   20.000   1
 AHH      var_5    C1     CA     CB     CG      -179.967   20.000   3
 AHH      var_6    CA     CB     CG     CD      -179.968   20.000   3
 AHH      var_7    CB     CG     CD     CE       180.000   20.000   3
 AHH      var_8    CG     CD     CE     HCE1     179.975   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
 AHH      chir_01  CA     N      CB     C1        positiv
 AHH      chir_02  C1     CA     O1     C2        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
 AHH      plan-1    N         0.020
 AHH      plan-1    CA        0.020
 AHH      plan-1    HN1       0.020
 AHH      plan-1    HN2       0.020
 AHH      plan-2    C2        0.020
 AHH      plan-2    O2        0.020
 AHH      plan-2    C1        0.020
 AHH      plan-2    O3        0.020
# ------------------------------------------------------
