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
PBE      PBE '1,1-DIMETHYL-PROLINIUM              ' non-polymer        23  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBE
#
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
 PBE           OXT    O    OC       -0.500      0.000    0.000    0.000
 PBE           C      C    C         0.000     -1.126   -0.142   -0.526
 PBE           O      O    OC       -0.500     -1.240   -0.141   -1.772
 PBE           CA     C    CH1       0.000     -2.345   -0.317    0.342
 PBE           HA     H    H         0.000     -2.069   -0.208    1.401
 PBE           N      N    NT        1.000     -3.367    0.683   -0.014
 PBE           CF     C    CH3       0.000     -3.699    1.493    1.165
 PBE           HF3    H    H         0.000     -4.079    0.865    1.929
 PBE           HF2    H    H         0.000     -2.828    1.985    1.513
 PBE           HF1    H    H         0.000     -4.431    2.213    0.904
 PBE           CE     C    CH3       0.000     -2.856    1.552   -1.083
 PBE           HE3    H    H         0.000     -2.779    0.997   -1.982
 PBE           HE2    H    H         0.000     -3.520    2.364   -1.225
 PBE           HE1    H    H         0.000     -1.901    1.920   -0.813
 PBE           CB     C    CH2       0.000     -2.964   -1.710    0.104
 PBE           HB1    H    H         0.000     -2.692   -2.427    0.880
 PBE           HB2    H    H         0.000     -2.707   -2.120   -0.875
 PBE           CG     C    CH2       0.000     -4.488   -1.430    0.165
 PBE           HG1    H    H         0.000     -4.876   -1.385    1.185
 PBE           HG2    H    H         0.000     -5.079   -2.140   -0.417
 PBE           CD     C    CH2       0.000     -4.576   -0.027   -0.486
 PBE           HD2    H    H         0.000     -5.467    0.515   -0.162
 PBE           HD1    H    H         0.000     -4.563   -0.085   -1.576
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
 PBE      OXT    n/a    C      START
 PBE      C      OXT    CA     .
 PBE      O      C      .      .
 PBE      CA     C      CB     .
 PBE      HA     CA     .      .
 PBE      N      CA     CE     .
 PBE      CF     N      HF1    .
 PBE      HF3    CF     .      .
 PBE      HF2    CF     .      .
 PBE      HF1    CF     .      .
 PBE      CE     N      HE1    .
 PBE      HE3    CE     .      .
 PBE      HE2    CE     .      .
 PBE      HE1    CE     .      .
 PBE      CB     CA     CG     .
 PBE      HB1    CB     .      .
 PBE      HB2    CB     .      .
 PBE      CG     CB     CD     .
 PBE      HG1    CG     .      .
 PBE      HG2    CG     .      .
 PBE      CD     CG     HD1    .
 PBE      HD2    CD     .      .
 PBE      HD1    CD     .      END
 PBE      N      CD     .    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
 PBE      N      CD        single      1.469    0.020
 PBE      N      CA        single      1.469    0.020
 PBE      CE     N         single      1.469    0.020
 PBE      CF     N         single      1.469    0.020
 PBE      CD     CG        single      1.524    0.020
 PBE      HD1    CD        single      1.092    0.020
 PBE      HD2    CD        single      1.092    0.020
 PBE      CB     CA        single      1.524    0.020
 PBE      CA     C         single      1.500    0.020
 PBE      HA     CA        single      1.099    0.020
 PBE      CG     CB        single      1.524    0.020
 PBE      HB1    CB        single      1.092    0.020
 PBE      HB2    CB        single      1.092    0.020
 PBE      HG1    CG        single      1.092    0.020
 PBE      HG2    CG        single      1.092    0.020
 PBE      HE1    CE        single      1.059    0.020
 PBE      HE2    CE        single      1.059    0.020
 PBE      HE3    CE        single      1.059    0.020
 PBE      HF1    CF        single      1.059    0.020
 PBE      HF2    CF        single      1.059    0.020
 PBE      HF3    CF        single      1.059    0.020
 PBE      O      C         deloc       1.250    0.020
 PBE      C      OXT       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
 PBE      OXT    C      O       123.000    3.000
 PBE      OXT    C      CA      118.500    3.000
 PBE      O      C      CA      118.500    3.000
 PBE      C      CA     HA      108.810    3.000
 PBE      C      CA     N       109.500    3.000
 PBE      C      CA     CB      109.470    3.000
 PBE      HA     CA     N       109.500    3.000
 PBE      HA     CA     CB      108.340    3.000
 PBE      N      CA     CB      109.500    3.000
 PBE      CA     N      CF      109.470    3.000
 PBE      CA     N      CE      109.470    3.000
 PBE      CA     N      CD      109.470    3.000
 PBE      CF     N      CE      109.470    3.000
 PBE      CF     N      CD      109.470    3.000
 PBE      CE     N      CD      109.470    3.000
 PBE      N      CF     HF3     109.470    3.000
 PBE      N      CF     HF2     109.470    3.000
 PBE      N      CF     HF1     109.470    3.000
 PBE      HF3    CF     HF2     109.470    3.000
 PBE      HF3    CF     HF1     109.470    3.000
 PBE      HF2    CF     HF1     109.470    3.000
 PBE      N      CE     HE3     109.470    3.000
 PBE      N      CE     HE2     109.470    3.000
 PBE      N      CE     HE1     109.470    3.000
 PBE      HE3    CE     HE2     109.470    3.000
 PBE      HE3    CE     HE1     109.470    3.000
 PBE      HE2    CE     HE1     109.470    3.000
 PBE      CA     CB     HB1     109.470    3.000
 PBE      CA     CB     HB2     109.470    3.000
 PBE      CA     CB     CG      111.000    3.000
 PBE      HB1    CB     HB2     107.900    3.000
 PBE      HB1    CB     CG      109.470    3.000
 PBE      HB2    CB     CG      109.470    3.000
 PBE      CB     CG     HG1     109.470    3.000
 PBE      CB     CG     HG2     109.470    3.000
 PBE      CB     CG     CD      111.000    3.000
 PBE      HG1    CG     HG2     107.900    3.000
 PBE      HG1    CG     CD      109.470    3.000
 PBE      HG2    CG     CD      109.470    3.000
 PBE      CG     CD     HD2     109.470    3.000
 PBE      CG     CD     HD1     109.470    3.000
 PBE      CG     CD     N       109.470    3.000
 PBE      HD2    CD     HD1     107.900    3.000
 PBE      HD2    CD     N       109.470    3.000
 PBE      HD1    CD     N       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
 PBE      var_1    OXT    C      CA     CB      -116.150   20.000   3
 PBE      var_2    C      CA     N      CE         0.000   20.000   1
 PBE      var_3    CA     N      CD     CG        30.000   20.000   1
 PBE      var_4    CA     N      CF     HF1      179.780   20.000   1
 PBE      var_5    CA     N      CE     HE1      -50.617   20.000   1
 PBE      var_6    C      CA     CB     CG      -150.000   20.000   3
 PBE      var_7    CA     CB     CG     CD        30.000   20.000   3
 PBE      var_8    CB     CG     CD     N        -30.000   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
 PBE      chir_01  N      CD     CA     CE        negativ
 PBE      chir_02  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
 PBE      plan-1    C         0.020
 PBE      plan-1    CA        0.000
 PBE      plan-1    O         0.000
 PBE      plan-1    OXT       0.000
# ------------------------------------------------------
