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
5PG      5PG '(2S)-(4-hydroxyphenyl)(methylamino)e' M-peptide          23  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_5PG
#
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
 5PG           OXT    O    OC       -0.500      0.000    0.000    0.000
 5PG           C      C    C         0.000     -0.499    1.108   -0.296
 5PG           O      O    OC       -0.500      0.007    1.798   -1.208
 5PG           CA     C    CH1       0.000     -1.710    1.612    0.445
 5PG           HA     H    H         0.000     -1.472    1.705    1.514
 5PG           N      N    NH1       0.000     -2.098    2.926   -0.086
 5PG           H      H    H         0.000     -2.798    3.070   -0.800
 5PG           CN     C    CH3       0.000     -1.333    4.001    0.559
 5PG           HN3C   H    H         0.000     -1.514    3.992    1.604
 5PG           HN2C   H    H         0.000     -0.297    3.858    0.383
 5PG           HN1C   H    H         0.000     -1.629    4.939    0.162
 5PG           CB     C    CR6       0.000     -2.849    0.641    0.267
 5PG           CC2    C    CR16      0.000     -3.599    0.664   -0.894
 5PG           HC2    H    H         0.000     -3.368    1.378   -1.674
 5PG           CD2    C    CR16      0.000     -4.644   -0.225   -1.060
 5PG           HD2    H    H         0.000     -5.233   -0.206   -1.968
 5PG           CE     C    CR6       0.000     -4.939   -1.141   -0.060
 5PG           OH     O    OH1       0.000     -5.966   -2.017   -0.221
 5PG           HH     H    H         0.000     -6.781   -1.622    0.118
 5PG           CD1    C    CR16      0.000     -4.187   -1.158    1.106
 5PG           HD1    H    H         0.000     -4.419   -1.869    1.889
 5PG           CC1    C    CR16      0.000     -3.145   -0.268    1.267
 5PG           HC1    H    H         0.000     -2.558   -0.280    2.178
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
 5PG      OXT    n/a    C      START
 5PG      C      OXT    CA     .
 5PG      O      C      .      .
 5PG      CA     C      CB     .
 5PG      HA     CA     .      .
 5PG      N      CA     CN     .
 5PG      H      N      .      .
 5PG      CN     N      HN1C   .
 5PG      HN3C   CN     .      .
 5PG      HN2C   CN     .      .
 5PG      HN1C   CN     .      .
 5PG      CB     CA     CC2    .
 5PG      CC2    CB     CD2    .
 5PG      HC2    CC2    .      .
 5PG      CD2    CC2    CE     .
 5PG      HD2    CD2    .      .
 5PG      CE     CD2    CD1    .
 5PG      OH     CE     HH     .
 5PG      HH     OH     .      .
 5PG      CD1    CE     CC1    .
 5PG      HD1    CD1    .      .
 5PG      CC1    CD1    HC1    .
 5PG      HC1    CC1    .      END
 5PG      CB     CC1    .    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
 5PG      N      CA        single      1.450    0.020
 5PG      CN     N         single      1.450    0.020
 5PG      CA     C         single      1.500    0.020
 5PG      CB     CA        single      1.480    0.020
 5PG      O      C         deloc       1.250    0.020
 5PG      C      OXT       deloc       1.250    0.020
 5PG      CB     CC1       single      1.390    0.020
 5PG      CC2    CB        double      1.390    0.020
 5PG      CC1    CD1       double      1.390    0.020
 5PG      CD2    CC2       single      1.390    0.020
 5PG      CD1    CE        single      1.390    0.020
 5PG      CE     CD2       double      1.390    0.020
 5PG      OH     CE        single      1.362    0.020
 5PG      H      N         single      1.010    0.020
 5PG      HA     CA        single      1.099    0.020
 5PG      HN1C   CN        single      1.059    0.020
 5PG      HN2C   CN        single      1.059    0.020
 5PG      HN3C   CN        single      1.059    0.020
 5PG      HC1    CC1       single      1.083    0.020
 5PG      HC2    CC2       single      1.083    0.020
 5PG      HD1    CD1       single      1.083    0.020
 5PG      HD2    CD2       single      1.083    0.020
 5PG      HH     OH        single      0.967    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
 5PG      OXT    C      O       123.000    3.000
 5PG      OXT    C      CA      118.500    3.000
 5PG      O      C      CA      118.500    3.000
 5PG      C      CA     HA      108.810    3.000
 5PG      C      CA     N       111.600    3.000
 5PG      C      CA     CB      109.500    3.000
 5PG      HA     CA     N       108.550    3.000
 5PG      HA     CA     CB      109.470    3.000
 5PG      N      CA     CB      109.470    3.000
 5PG      CA     N      H       118.500    3.000
 5PG      CA     N      CN      120.000    3.000
 5PG      H      N      CN      118.500    3.000
 5PG      N      CN     HN3C    109.470    3.000
 5PG      N      CN     HN2C    109.470    3.000
 5PG      N      CN     HN1C    109.470    3.000
 5PG      HN3C   CN     HN2C    109.470    3.000
 5PG      HN3C   CN     HN1C    109.470    3.000
 5PG      HN2C   CN     HN1C    109.470    3.000
 5PG      CA     CB     CC2     120.000    3.000
 5PG      CA     CB     CC1     120.000    3.000
 5PG      CC2    CB     CC1     120.000    3.000
 5PG      CB     CC2    HC2     120.000    3.000
 5PG      CB     CC2    CD2     120.000    3.000
 5PG      HC2    CC2    CD2     120.000    3.000
 5PG      CC2    CD2    HD2     120.000    3.000
 5PG      CC2    CD2    CE      120.000    3.000
 5PG      HD2    CD2    CE      120.000    3.000
 5PG      CD2    CE     OH      120.000    3.000
 5PG      CD2    CE     CD1     120.000    3.000
 5PG      OH     CE     CD1     120.000    3.000
 5PG      CE     OH     HH      109.470    3.000
 5PG      CE     CD1    HD1     120.000    3.000
 5PG      CE     CD1    CC1     120.000    3.000
 5PG      HD1    CD1    CC1     120.000    3.000
 5PG      CD1    CC1    HC1     120.000    3.000
 5PG      CD1    CC1    CB      120.000    3.000
 5PG      HC1    CC1    CB      120.000    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
 5PG      var_1    OXT    C      CA     CB       -59.986   20.000   3
 5PG      var_2    C      CA     N      CN       -84.983   20.000   3
 5PG      var_3    CA     N      CN     HN1C    -179.996   20.000   1
 5PG      var_4    C      CA     CB     CC2      -80.294   20.000   1
 5PG      CONST_1  CA     CB     CC1    CD1      180.000    0.000   0
 5PG      CONST_2  CA     CB     CC2    CD2      180.000    0.000   0
 5PG      CONST_3  CB     CC2    CD2    CE         0.000    0.000   0
 5PG      CONST_4  CC2    CD2    CE     CD1        0.000    0.000   0
 5PG      var_5    CD2    CE     OH     HH       -89.690   20.000   1
 5PG      CONST_5  CD2    CE     CD1    CC1        0.000    0.000   0
 5PG      CONST_6  CE     CD1    CC1    CB         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
 5PG      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
 5PG      plan-1    N         0.020
 5PG      plan-1    CA        0.020
 5PG      plan-1    CN        0.020
 5PG      plan-1    H         0.020
 5PG      plan-2    C         0.020
 5PG      plan-2    CA        0.020
 5PG      plan-2    O         0.020
 5PG      plan-2    OXT       0.020
 5PG      plan-3    CB        0.020
 5PG      plan-3    CA        0.020
 5PG      plan-3    CC1       0.020
 5PG      plan-3    CC2       0.020
 5PG      plan-3    CD1       0.020
 5PG      plan-3    CD2       0.020
 5PG      plan-3    CE        0.020
 5PG      plan-3    HC1       0.020
 5PG      plan-3    HC2       0.020
 5PG      plan-3    HD1       0.020
 5PG      plan-3    HD2       0.020
 5PG      plan-3    OH        0.020
# ------------------------------------------------------
