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
TEF      TEF '4-(2H-tetrazol-2-yl)-L-phenylalanine' peptide            27  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TEF
#
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
 TEF           N      N    NH2       0.000      0.000    0.000    0.000
 TEF           HN1    H    H         0.000      0.958   -0.329   -0.019
 TEF           HN2    H    H         0.000     -0.738   -0.599   -0.351
 TEF           CA     C    CH1       0.000     -0.316    1.332    0.530
 TEF           HA     H    H         0.000     -0.711    1.964   -0.278
 TEF           CB     C    CH2       0.000     -1.366    1.205    1.637
 TEF           HB2    H    H         0.000     -1.535    2.183    2.092
 TEF           HB3    H    H         0.000     -1.009    0.508    2.398
 TEF           CG     C    CR6       0.000     -2.655    0.693    1.049
 TEF           CD2    C    CR16      0.000     -3.602    1.586    0.580
 TEF           HD2    H    H         0.000     -3.417    2.651    0.640
 TEF           CE2    C    CR16      0.000     -4.782    1.119    0.036
 TEF           HE2    H    H         0.000     -5.519    1.818   -0.339
 TEF           CZ     C    CR6       0.000     -5.024   -0.246   -0.029
 TEF           CE1    C    CR16      0.000     -4.073   -1.140    0.448
 TEF           HE1    H    H         0.000     -4.258   -2.206    0.398
 TEF           CD1    C    CR16      0.000     -2.892   -0.668    0.986
 TEF           HD1    H    H         0.000     -2.151   -1.364    1.359
 TEF           N2     N    NR5       0.000     -6.223   -0.723   -0.576
 TEF           N5     N    NRD5      0.000     -6.571   -1.958   -0.705
 TEF           N4     N    NRD5      0.000     -7.736   -2.022   -1.247
 TEF           C7     C    CR15      0.000     -8.187   -0.796   -1.498
 TEF           H7     H    H         0.000     -9.138   -0.545   -1.951
 TEF           N3     N    NRD5      0.000     -7.271    0.054   -1.096
 TEF           C      C    C         0.000      0.934    1.959    1.094
 TEF           OXT    O    OC       -0.500      0.995    3.198    1.252
 TEF           O      O    OC       -0.500      1.910    1.239    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
 TEF      N      n/a    CA     START
 TEF      HN1    N      .      .
 TEF      HN2    N      .      .
 TEF      CA     N      C      .
 TEF      HA     CA     .      .
 TEF      CB     CA     CG     .
 TEF      HB2    CB     .      .
 TEF      HB3    CB     .      .
 TEF      CG     CB     CD2    .
 TEF      CD2    CG     CE2    .
 TEF      HD2    CD2    .      .
 TEF      CE2    CD2    CZ     .
 TEF      HE2    CE2    .      .
 TEF      CZ     CE2    N2     .
 TEF      CE1    CZ     CD1    .
 TEF      HE1    CE1    .      .
 TEF      CD1    CE1    HD1    .
 TEF      HD1    CD1    .      .
 TEF      N2     CZ     N5     .
 TEF      N5     N2     N4     .
 TEF      N4     N5     C7     .
 TEF      C7     N4     N3     .
 TEF      H7     C7     .      .
 TEF      N3     C7     .      .
 TEF      C      CA     .      END
 TEF      OXT    C      .      .
 TEF      O      C      .      .
 TEF      N2     N3     .    ADD
 TEF      CG     CD1    .    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
 TEF      CA     N         single      1.450    0.020
 TEF      CB     CA        single      1.524    0.020
 TEF      C      CA        single      1.500    0.020
 TEF      HA     CA        single      1.099    0.020
 TEF      OXT    C         deloc       1.250    0.020
 TEF      CG     CB        single      1.511    0.020
 TEF      HB2    CB        single      1.092    0.020
 TEF      HB3    CB        single      1.092    0.020
 TEF      N5     N2        single      1.402    0.020
 TEF      N2     N3        single      1.402    0.020
 TEF      N2     CZ        single      1.337    0.020
 TEF      O      C         deloc       1.250    0.020
 TEF      CG     CD1       double      1.390    0.020
 TEF      CD2    CG        single      1.390    0.020
 TEF      N3     C7        double      1.350    0.020
 TEF      CD1    CE1       single      1.390    0.020
 TEF      HD1    CD1       single      1.083    0.020
 TEF      C7     N4        single      1.350    0.020
 TEF      N4     N5        double      1.404    0.020
 TEF      CE1    CZ        double      1.390    0.020
 TEF      HE1    CE1       single      1.083    0.020
 TEF      CZ     CE2       single      1.390    0.020
 TEF      H7     C7        single      1.083    0.020
 TEF      CE2    CD2       double      1.390    0.020
 TEF      HE2    CE2       single      1.083    0.020
 TEF      HD2    CD2       single      1.083    0.020
 TEF      HN1    N         single      1.010    0.020
 TEF      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
 TEF      HN1    N      HN2     120.000    3.000
 TEF      HN1    N      CA      120.000    3.000
 TEF      HN2    N      CA      120.000    3.000
 TEF      N      CA     HA      109.470    3.000
 TEF      N      CA     CB      109.470    3.000
 TEF      N      CA     C       109.470    3.000
 TEF      HA     CA     CB      108.340    3.000
 TEF      HA     CA     C       108.810    3.000
 TEF      CB     CA     C       109.470    3.000
 TEF      CA     CB     HB2     109.470    3.000
 TEF      CA     CB     HB3     109.470    3.000
 TEF      CA     CB     CG      109.470    3.000
 TEF      HB2    CB     HB3     107.900    3.000
 TEF      HB2    CB     CG      109.470    3.000
 TEF      HB3    CB     CG      109.470    3.000
 TEF      CB     CG     CD2     120.000    3.000
 TEF      CB     CG     CD1     120.000    3.000
 TEF      CD2    CG     CD1     120.000    3.000
 TEF      CG     CD2    HD2     120.000    3.000
 TEF      CG     CD2    CE2     120.000    3.000
 TEF      HD2    CD2    CE2     120.000    3.000
 TEF      CD2    CE2    HE2     120.000    3.000
 TEF      CD2    CE2    CZ      120.000    3.000
 TEF      HE2    CE2    CZ      120.000    3.000
 TEF      CE2    CZ     CE1     120.000    3.000
 TEF      CE2    CZ     N2      132.000    3.000
 TEF      CE1    CZ     N2      132.000    3.000
 TEF      CZ     CE1    HE1     120.000    3.000
 TEF      CZ     CE1    CD1     120.000    3.000
 TEF      HE1    CE1    CD1     120.000    3.000
 TEF      CE1    CD1    HD1     120.000    3.000
 TEF      CE1    CD1    CG      120.000    3.000
 TEF      HD1    CD1    CG      120.000    3.000
 TEF      CZ     N2     N5      108.000    3.000
 TEF      CZ     N2     N3      108.000    3.000
 TEF      N5     N2     N3      108.000    3.000
 TEF      N2     N5     N4      108.000    3.000
 TEF      N5     N4     C7      108.000    3.000
 TEF      N4     C7     H7      126.000    3.000
 TEF      N4     C7     N3      108.000    3.000
 TEF      H7     C7     N3      126.000    3.000
 TEF      C7     N3     N2      108.000    3.000
 TEF      CA     C      OXT     118.500    3.000
 TEF      CA     C      O       118.500    3.000
 TEF      OXT    C      O       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
 TEF      var_1    HN2    N      CA     C        175.000   20.000   1
 TEF      var_2    N      CA     CB     CG       -64.978   20.000   3
 TEF      var_3    CA     CB     CG     CD2      -90.302   20.000   2
 TEF      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 TEF      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 TEF      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 TEF      CONST_4  CD2    CE2    CZ     N2       180.000    0.000   0
 TEF      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 TEF      CONST_6  CZ     CE1    CD1    CG         0.000    0.000   0
 TEF      var_4    CE2    CZ     N2     N5       179.614   20.000   1
 TEF      CONST_7  CZ     N2     N3     C7       180.000    0.000   0
 TEF      CONST_8  CZ     N2     N5     N4       180.000    0.000   0
 TEF      CONST_9  N2     N5     N4     C7         0.000    0.000   0
 TEF      CONST_10 N5     N4     C7     N3         0.000    0.000   0
 TEF      CONST_11 N4     C7     N3     N2         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
 TEF      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
 TEF      plan-1    N         0.020
 TEF      plan-1    CA        0.020
 TEF      plan-1    HN1       0.020
 TEF      plan-1    HN2       0.020
 TEF      plan-2    N2        0.020
 TEF      plan-2    N3        0.020
 TEF      plan-2    N5        0.020
 TEF      plan-2    CZ        0.020
 TEF      plan-2    N4        0.020
 TEF      plan-2    C7        0.020
 TEF      plan-2    H7        0.020
 TEF      plan-3    CG        0.020
 TEF      plan-3    CB        0.020
 TEF      plan-3    CD1       0.020
 TEF      plan-3    CD2       0.020
 TEF      plan-3    CE1       0.020
 TEF      plan-3    CZ        0.020
 TEF      plan-3    CE2       0.020
 TEF      plan-3    HD1       0.020
 TEF      plan-3    HE1       0.020
 TEF      plan-3    N2        0.020
 TEF      plan-3    HE2       0.020
 TEF      plan-3    HD2       0.020
 TEF      plan-4    C         0.020
 TEF      plan-4    CA        0.020
 TEF      plan-4    OXT       0.020
 TEF      plan-4    O         0.020
# ------------------------------------------------------
