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
ALN      ALN 'NAPHTHALEN-2-YL-3-ALANINE           ' peptide            28  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALN
#
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
 ALN           N      N    NH2       0.000      0.000    0.000    0.000
 ALN           HN1    H    H         0.000      0.916   -0.076    0.428
 ALN           HN2    H    H         0.000     -0.073    0.282   -0.971
 ALN           CA     C    CH1       0.000     -1.210   -0.297    0.780
 ALN           HA     H    H         0.000     -1.809    0.618    0.889
 ALN           CB     C    CH2       0.000     -2.034   -1.362    0.055
 ALN           HB2    H    H         0.000     -2.933   -1.583    0.634
 ALN           HB3    H    H         0.000     -1.439   -2.271   -0.053
 ALN           CG1    C    CR6       0.000     -2.427   -0.853   -1.308
 ALN           CD2    C    CR66      0.000     -3.631   -0.151   -1.480
 ALN           CG2    C    CR16      0.000     -4.487    0.104   -0.395
 ALN           HG2    H    H         0.000     -4.228   -0.245    0.597
 ALN           CD3    C    CR16      0.000     -5.643    0.793   -0.598
 ALN           HD3    H    H         0.000     -6.304    0.984    0.239
 ALN           CE3    C    CR16      0.000     -5.991    1.255   -1.866
 ALN           HE3    H    H         0.000     -6.917    1.800   -2.000
 ALN           CZ2    C    CR16      0.000     -5.182    1.032   -2.939
 ALN           HZ2    H    H         0.000     -5.464    1.398   -3.918
 ALN           CE2    C    CR66      0.000     -3.982    0.325   -2.768
 ALN           CZ1    C    CR16      0.000     -3.122    0.074   -3.851
 ALN           HZ1    H    H         0.000     -3.379    0.427   -4.843
 ALN           CE1    C    CR16      0.000     -1.964   -0.613   -3.648
 ALN           HE1    H    H         0.000     -1.303   -0.803   -4.484
 ALN           CD1    C    CR16      0.000     -1.618   -1.076   -2.380
 ALN           HD1    H    H         0.000     -0.692   -1.622   -2.246
 ALN           C      C    C         0.000     -0.817   -0.806    2.141
 ALN           O      O    OC       -0.500      0.254   -1.435    2.290
 ALN           OXT    O    OC       -0.500     -1.562   -0.599    3.125
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
 ALN      N      n/a    CA     START
 ALN      HN1    N      .      .
 ALN      HN2    N      .      .
 ALN      CA     N      C      .
 ALN      HA     CA     .      .
 ALN      CB     CA     CG1    .
 ALN      HB2    CB     .      .
 ALN      HB3    CB     .      .
 ALN      CG1    CB     CD2    .
 ALN      CD2    CG1    CG2    .
 ALN      CG2    CD2    CD3    .
 ALN      HG2    CG2    .      .
 ALN      CD3    CG2    CE3    .
 ALN      HD3    CD3    .      .
 ALN      CE3    CD3    CZ2    .
 ALN      HE3    CE3    .      .
 ALN      CZ2    CE3    CE2    .
 ALN      HZ2    CZ2    .      .
 ALN      CE2    CZ2    CZ1    .
 ALN      CZ1    CE2    CE1    .
 ALN      HZ1    CZ1    .      .
 ALN      CE1    CZ1    CD1    .
 ALN      HE1    CE1    .      .
 ALN      CD1    CE1    HD1    .
 ALN      HD1    CD1    .      .
 ALN      C      CA     .      END
 ALN      O      C      .      .
 ALN      OXT    C      .      .
 ALN      CG1    CD1    .    ADD
 ALN      CD2    CE2    .    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
 ALN      CA     N         single      1.450    0.020
 ALN      C      CA        single      1.500    0.020
 ALN      CB     CA        single      1.524    0.020
 ALN      HA     CA        single      1.099    0.020
 ALN      O      C         deloc       1.250    0.020
 ALN      OXT    C         deloc       1.250    0.020
 ALN      CG1    CB        single      1.511    0.020
 ALN      HB2    CB        single      1.092    0.020
 ALN      HB3    CB        single      1.092    0.020
 ALN      CG1    CD1       double      1.390    0.020
 ALN      CD2    CG1       single      1.490    0.020
 ALN      CD1    CE1       single      1.390    0.020
 ALN      HD1    CD1       single      1.083    0.020
 ALN      CE1    CZ1       double      1.390    0.020
 ALN      HE1    CE1       single      1.083    0.020
 ALN      CD2    CE2       double      1.490    0.020
 ALN      CG2    CD2       single      1.390    0.020
 ALN      CZ1    CE2       single      1.390    0.020
 ALN      CE2    CZ2       single      1.390    0.020
 ALN      HZ1    CZ1       single      1.083    0.020
 ALN      CD3    CG2       double      1.390    0.020
 ALN      HG2    CG2       single      1.083    0.020
 ALN      CE3    CD3       single      1.390    0.020
 ALN      HD3    CD3       single      1.083    0.020
 ALN      CZ2    CE3       double      1.390    0.020
 ALN      HE3    CE3       single      1.083    0.020
 ALN      HZ2    CZ2       single      1.083    0.020
 ALN      HN1    N         single      1.010    0.020
 ALN      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
 ALN      HN1    N      HN2     120.000    3.000
 ALN      HN1    N      CA      120.000    3.000
 ALN      HN2    N      CA      120.000    3.000
 ALN      N      CA     HA      109.470    3.000
 ALN      N      CA     CB      109.470    3.000
 ALN      N      CA     C       109.470    3.000
 ALN      HA     CA     CB      108.340    3.000
 ALN      HA     CA     C       108.810    3.000
 ALN      CB     CA     C       109.470    3.000
 ALN      CA     CB     HB2     109.470    3.000
 ALN      CA     CB     HB3     109.470    3.000
 ALN      CA     CB     CG1     109.470    3.000
 ALN      HB2    CB     HB3     107.900    3.000
 ALN      HB2    CB     CG1     109.470    3.000
 ALN      HB3    CB     CG1     109.470    3.000
 ALN      CB     CG1    CD2     120.000    3.000
 ALN      CB     CG1    CD1     120.000    3.000
 ALN      CD2    CG1    CD1     120.000    3.000
 ALN      CG1    CD2    CG2     120.000    3.000
 ALN      CG1    CD2    CE2     120.000    3.000
 ALN      CG2    CD2    CE2     120.000    3.000
 ALN      CD2    CG2    HG2     120.000    3.000
 ALN      CD2    CG2    CD3     120.000    3.000
 ALN      HG2    CG2    CD3     120.000    3.000
 ALN      CG2    CD3    HD3     120.000    3.000
 ALN      CG2    CD3    CE3     120.000    3.000
 ALN      HD3    CD3    CE3     120.000    3.000
 ALN      CD3    CE3    HE3     120.000    3.000
 ALN      CD3    CE3    CZ2     120.000    3.000
 ALN      HE3    CE3    CZ2     120.000    3.000
 ALN      CE3    CZ2    HZ2     120.000    3.000
 ALN      CE3    CZ2    CE2     120.000    3.000
 ALN      HZ2    CZ2    CE2     120.000    3.000
 ALN      CZ2    CE2    CZ1     120.000    3.000
 ALN      CZ2    CE2    CD2     120.000    3.000
 ALN      CZ1    CE2    CD2     120.000    3.000
 ALN      CE2    CZ1    HZ1     120.000    3.000
 ALN      CE2    CZ1    CE1     120.000    3.000
 ALN      HZ1    CZ1    CE1     120.000    3.000
 ALN      CZ1    CE1    HE1     120.000    3.000
 ALN      CZ1    CE1    CD1     120.000    3.000
 ALN      HE1    CE1    CD1     120.000    3.000
 ALN      CE1    CD1    HD1     120.000    3.000
 ALN      CE1    CD1    CG1     120.000    3.000
 ALN      HD1    CD1    CG1     120.000    3.000
 ALN      CA     C      O       118.500    3.000
 ALN      CA     C      OXT     118.500    3.000
 ALN      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
 ALN      var_1    HN2    N      CA     C        175.000   20.000   1
 ALN      var_2    N      CA     CB     CG1      -60.003   20.000   3
 ALN      var_3    CA     CB     CG1    CD2      -90.277   20.000   2
 ALN      CONST_1  CB     CG1    CD1    CE1      180.000    0.000   0
 ALN      CONST_2  CB     CG1    CD2    CG2        0.000    0.000   0
 ALN      CONST_3  CG1    CD2    CE2    CZ2      180.000    0.000   0
 ALN      CONST_4  CG1    CD2    CG2    CD3      180.000    0.000   0
 ALN      CONST_5  CD2    CG2    CD3    CE3        0.000    0.000   0
 ALN      CONST_6  CG2    CD3    CE3    CZ2        0.000    0.000   0
 ALN      CONST_7  CD3    CE3    CZ2    CE2        0.000    0.000   0
 ALN      CONST_8  CE3    CZ2    CE2    CZ1      180.000    0.000   0
 ALN      CONST_9  CZ2    CE2    CZ1    CE1      180.000    0.000   0
 ALN      CONST_10 CE2    CZ1    CE1    CD1        0.000    0.000   0
 ALN      CONST_11 CZ1    CE1    CD1    CG1        0.000    0.000   0
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
 ALN      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
 ALN      plan-1    N         0.020
 ALN      plan-1    CA        0.020
 ALN      plan-1    HN1       0.020
 ALN      plan-1    HN2       0.020
 ALN      plan-2    C         0.020
 ALN      plan-2    CA        0.020
 ALN      plan-2    O         0.020
 ALN      plan-2    OXT       0.020
 ALN      plan-3    CG1       0.020
 ALN      plan-3    CB        0.020
 ALN      plan-3    CD1       0.020
 ALN      plan-3    CD2       0.020
 ALN      plan-3    CE1       0.020
 ALN      plan-3    CZ1       0.020
 ALN      plan-3    HD1       0.020
 ALN      plan-3    HE1       0.020
 ALN      plan-3    CE2       0.020
 ALN      plan-3    CG2       0.020
 ALN      plan-3    CD3       0.020
 ALN      plan-3    CE3       0.020
 ALN      plan-3    CZ2       0.020
 ALN      plan-3    HZ1       0.020
 ALN      plan-3    HG2       0.020
 ALN      plan-3    HD3       0.020
 ALN      plan-3    HE3       0.020
 ALN      plan-3    HZ2       0.020
# ------------------------------------------------------
