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
XPC      XPC '(3S,4R)-4-aminopyrrolidine-3-carboxy' non-polymer        18   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XPC
#
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
 XPC           OXT    O    OC       -0.500      0.000    0.000    0.000
 XPC           C      C    C         0.000     -1.088   -0.551   -0.277
 XPC           O      O    OC       -0.500     -1.116   -1.508   -1.082
 XPC           CA     C    CH1       0.000     -2.365   -0.062    0.356
 XPC           HA     H    H         0.000     -2.326   -0.177    1.449
 XPC           CB     C    CH1       0.000     -3.586   -0.807   -0.229
 XPC           HB     H    H         0.000     -3.337   -1.236   -1.210
 XPC           N      N    NH2       0.000     -4.031   -1.862    0.690
 XPC           HNA    H    H         0.000     -3.521   -2.042    1.547
 XPC           HN     H    H         0.000     -4.851   -2.417    0.474
 XPC           CE     C    CH2       0.000     -2.639    1.413   -0.030
 XPC           HE     H    H         0.000     -2.362    1.631   -1.064
 XPC           HEA    H    H         0.000     -2.139    2.119    0.636
 XPC           ND     N    NH1       0.000     -4.111    1.537    0.127
 XPC           HND    H    H         0.000     -4.619    2.326    0.501
 XPC           CG     C    CH2       0.000     -4.679    0.269   -0.377
 XPC           HGA    H    H         0.000     -4.958    0.364   -1.429
 XPC           HG     H    H         0.000     -5.556   -0.019    0.206
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
 XPC      OXT    n/a    C      START
 XPC      C      OXT    CA     .
 XPC      O      C      .      .
 XPC      CA     C      CE     .
 XPC      HA     CA     .      .
 XPC      CB     CA     N      .
 XPC      HB     CB     .      .
 XPC      N      CB     HN     .
 XPC      HNA    N      .      .
 XPC      HN     N      .      .
 XPC      CE     CA     ND     .
 XPC      HE     CE     .      .
 XPC      HEA    CE     .      .
 XPC      ND     CE     CG     .
 XPC      HND    ND     .      .
 XPC      CG     ND     HG     .
 XPC      HGA    CG     .      .
 XPC      HG     CG     .      END
 XPC      CB     CG     .    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
 XPC      HN     N         single      1.010    0.020
 XPC      HNA    N         single      1.010    0.020
 XPC      N      CB        single      1.450    0.020
 XPC      CB     CG        single      1.524    0.020
 XPC      HGA    CG        single      1.092    0.020
 XPC      CG     ND        single      1.450    0.020
 XPC      HND    ND        single      1.010    0.020
 XPC      ND     CE        single      1.450    0.020
 XPC      HE     CE        single      1.092    0.020
 XPC      CE     CA        single      1.524    0.020
 XPC      CB     CA        single      1.524    0.020
 XPC      HA     CA        single      1.099    0.020
 XPC      CA     C         single      1.500    0.020
 XPC      C      OXT       deloc       1.250    0.020
 XPC      O      C         deloc       1.250    0.020
 XPC      HB     CB        single      1.099    0.020
 XPC      HG     CG        single      1.092    0.020
 XPC      HEA    CE        single      1.092    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
 XPC      OXT    C      O       123.000    3.000
 XPC      OXT    C      CA      118.500    3.000
 XPC      O      C      CA      118.500    3.000
 XPC      C      CA     HA      108.810    3.000
 XPC      C      CA     CB      109.470    3.000
 XPC      C      CA     CE      109.470    3.000
 XPC      HA     CA     CB      108.340    3.000
 XPC      HA     CA     CE      108.340    3.000
 XPC      CB     CA     CE      111.000    3.000
 XPC      CA     CB     HB      108.340    3.000
 XPC      CA     CB     N       109.470    3.000
 XPC      CA     CB     CG      111.000    3.000
 XPC      HB     CB     N       109.470    3.000
 XPC      HB     CB     CG      108.340    3.000
 XPC      N      CB     CG      109.470    3.000
 XPC      CB     N      HNA     120.000    3.000
 XPC      CB     N      HN      120.000    3.000
 XPC      HNA    N      HN      120.000    3.000
 XPC      CA     CE     HE      109.470    3.000
 XPC      CA     CE     HEA     109.470    3.000
 XPC      CA     CE     ND      110.000    3.000
 XPC      HE     CE     HEA     107.900    3.000
 XPC      HE     CE     ND      109.470    3.000
 XPC      HEA    CE     ND      109.470    3.000
 XPC      CE     ND     HND     118.500    3.000
 XPC      CE     ND     CG      120.000    3.000
 XPC      HND    ND     CG      118.500    3.000
 XPC      ND     CG     HGA     109.470    3.000
 XPC      ND     CG     HG      109.470    3.000
 XPC      ND     CG     CB      110.000    3.000
 XPC      HGA    CG     HG      107.900    3.000
 XPC      HGA    CG     CB      109.470    3.000
 XPC      HG     CG     CB      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
 XPC      var_1    OXT    C      CA     CE        61.413   20.000   3
 XPC      var_2    C      CA     CB     N         90.000   20.000   3
 XPC      var_3    CA     CB     CG     ND         0.000   20.000   3
 XPC      var_4    CA     CB     N      HN       177.103   20.000   1
 XPC      var_5    C      CA     CE     ND       150.000   20.000   3
 XPC      var_6    CA     CE     ND     CG       -30.000   20.000   3
 XPC      var_7    CE     ND     CG     CB        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
 XPC      chir_01  CB     N      CG     CA        negativ
 XPC      chir_02  CA     CB     CE     C         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
 XPC      plan-1    N         0.020
 XPC      plan-1    CB        0.020
 XPC      plan-1    HN        0.020
 XPC      plan-1    HNA       0.020
 XPC      plan-2    ND        0.020
 XPC      plan-2    CG        0.020
 XPC      plan-2    CE        0.020
 XPC      plan-2    HND       0.020
 XPC      plan-3    C         0.020
 XPC      plan-3    CA        0.020
 XPC      plan-3    O         0.020
 XPC      plan-3    OXT       0.020
# ------------------------------------------------------
