#
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
AHT      AHT '2-amino-2-hydroxyethyl-tyrosine     ' L-peptide          27  16 .
#
data_comp_AHT
#
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
 AHT           N      N    NH1      -0.204
 AHT           H      H    HNH1      0.204
 AHT           CA     C    CH1       0.058
 AHT           HA     H    HCH1      0.046
 AHT           CB     C    CH2      -0.054
 AHT           HB1    H    HCH2      0.049
 AHT           HB2    H    HCH2      0.049
 AHT           CG     C    CR6      -0.044
 AHT           CD1    C    CR16     -0.053
 AHT           HD1    H    HCR6      0.053
 AHT           CE1    C    CR16     -0.099
 AHT           HE1    H    HCR6      0.054
 AHT           CZ     C    CR6       0.176
 AHT           OH     O    OH1      -0.391
 AHT           HH     H    HOH1      0.305
 AHT           CE2    C    CR16     -0.099
 AHT           HE2    H    HCR6      0.054
 AHT           CD2    C    CR16     -0.053
 AHT           HD2    H    HCR6      0.053
 AHT           C      C    C         0.318
 AHT           O      O    O        -0.422
 AHT           C1     C    CH2       0.000
 AHT           H11    H    HCH2      0.000
 AHT           H12    H    HCH2      0.000
 AHT           C2     C    C         0.000
 AHT           O2     O    O         0.000
 AHT           N2     N    N         0.000
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
 AHT      N      n/a    CA     START
 AHT      H      N      .      .
 AHT      CA     N      C      .
 AHT      HA     CA     .      .
 AHT      CB     CA     CG     .
 AHT      HB1    CB     .      .
 AHT      HB2    CB     .      .
 AHT      CG     CB     CD1    .
 AHT      CD1    CG     CE1    .
 AHT      HD1    CD1    .      .
 AHT      CE1    CD1    CZ     .
 AHT      HE1    CE1    .      .
 AHT      CZ     CE1    CE2    .
 AHT      OH     CZ     HH     .
 AHT      HH     OH     .      .
 AHT      CE2    CZ     CD2    .
 AHT      HE2    CE2    .      .
 AHT      CD2    CE2    HD2    .
 AHT      HD2    CD2    .      .
 AHT      C      CA     .      END
 AHT      O      C      .      .
 AHT      C1     C      C2     .
 AHT      H11    C1     .      .
 AHT      H12    C1     .      .
 AHT      C2     C1     N2     .
 AHT      O2     C2     .      .
 AHT      N2     C2     .      .
 AHT      CG     CD2    .    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
 AHT      N      H         coval       0.860    0.020
 AHT      N      CA        coval       1.458    0.019
 AHT      CA     HA        coval       0.980    0.020
 AHT      CA     CB        coval       1.530    0.020
 AHT      CB     HB1       coval       0.970    0.020
 AHT      CB     HB2       coval       0.970    0.020
 AHT      CB     CG        coval       1.512    0.022
 AHT      CG     CD2       coval       1.389    0.021
 AHT      CG     CD1       coval       1.389    0.021
 AHT      CD1    HD1       coval       0.930    0.020
 AHT      CD1    CE1       coval       1.382    0.030
 AHT      CE1    HE1       coval       0.930    0.020
 AHT      CE1    CZ        coval       1.378    0.024
 AHT      CZ     OH        coval       1.376    0.021
 AHT      OH     HH        coval       0.820    0.020
 AHT      CZ     CE2       coval       1.378    0.024
 AHT      CE2    HE2       coval       0.930    0.020
 AHT      CE2    CD2       coval       1.382    0.030
 AHT      CD2    HD2       coval       0.930    0.020
 AHT      CA     C         coval       1.525    0.021
 AHT      C      O         coval       1.231    0.020
 AHT      C1     C         coval       1.524    0.020
 AHT      C2     C1        coval       1.510    0.020
 AHT      O2     C2        coval       1.230    0.020
 AHT      N2     C2        coval       1.330    0.020
 AHT      H11    C1        coval       0.970    0.020
 AHT      H12    C1        coval       0.970    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
 AHT      H      N      CA      114.000    3.000
 AHT      HA     CA     CB      109.000    3.000
 AHT      CB     CA     C       110.100    1.900
 AHT      HA     CA     C       109.000    3.000
 AHT      N      CA     HA      110.000    3.000
 AHT      N      CA     CB      110.500    1.700
 AHT      HB1    CB     HB2     110.000    3.000
 AHT      HB2    CB     CG      108.000    3.000
 AHT      HB1    CB     CG      108.000    3.000
 AHT      CA     CB     HB1     109.000    3.000
 AHT      CA     CB     HB2     109.000    3.000
 AHT      CA     CB     CG      113.900    1.800
 AHT      CB     CG     CD2     120.800    1.500
 AHT      CD1    CG     CD2     118.100    1.500
 AHT      CB     CG     CD1     120.800    1.500
 AHT      HD1    CD1    CE1     119.400    3.000
 AHT      CG     CD1    HD1     119.400    3.000
 AHT      CG     CD1    CE1     121.200    1.500
 AHT      HD2    CD2    CE2     119.400    3.000
 AHT      CG     CD2    HD2     119.400    3.000
 AHT      CG     CD2    CE2     121.200    1.500
 AHT      HE1    CE1    CZ      120.200    3.000
 AHT      CD1    CE1    HE1     120.200    3.000
 AHT      CD1    CE1    CZ      119.600    1.800
 AHT      OH     CZ     CE2     120.000    3.000
 AHT      CE1    CZ     OH      119.900    3.000
 AHT      CZ     OH     HH      110.000    3.000
 AHT      CE1    CZ     CE2     120.300    2.000
 AHT      HE2    CE2    CD2     120.200    3.000
 AHT      CZ     CE2    HE2     120.200    3.000
 AHT      CZ     CE2    CD2     119.600    1.800
 AHT      N      CA     C       111.200    2.800
 AHT      CA     C      O       120.800    1.700
 AHT      C      C1     C2      109.470    3.000
 AHT      C      C1     H11     109.470    3.000
 AHT      C      C1     H12     109.470    3.000
 AHT      H11    C1     H12     107.900    3.000
 AHT      C1     C2     O2      120.500    3.000
 AHT      C1     C2     N2      116.500    3.000
 AHT      O2     C2     N2      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
 AHT      chi1     N      CA     CB     CG       180.000   15.000   3
 AHT      chi2     CA     CB     CG     CD1        0.000   20.000   2
 AHT      CONST_01 CB     CG     CD1    CE1      180.000    0.000   0
 AHT      CONST_02 CG     CD1    CE1    CZ         0.000    0.000   0
 AHT      CONST_03 CD1    CE1    CZ     CE2        0.000    0.000   0
 AHT      hh1      CE1    CZ     OH     HH       180.000   30.000   2
 AHT      CONST_04 CE1    CZ     CE2    CD2        0.000    0.000   0
 AHT      CONST_05 CZ     CE2    CD2    CG         0.000    0.000   0
 AHT      var_1    CA     C      C1     C2       180.000   20.000   1
 AHT      var_2    C      C1     C2     N2        -0.400   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
 AHT      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
 AHT      plan      CB        0.020
 AHT      plan      CG        0.020
 AHT      plan      CD1       0.020
 AHT      plan      CE1       0.020
 AHT      plan      CZ        0.020
 AHT      plan      CE2       0.020
 AHT      plan      CD2       0.020
 AHT      plan      OH        0.020
 AHT      plan2     C2        0.020
 AHT      plan2     C1        0.020
 AHT      plan2     O2        0.020
 AHT      plan2     N2        0.020