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
CAN      CAN 'CANALINE                            ' non-polymer        18   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAN
#
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
 CAN           OXT    O    OC       -0.500      0.000    0.000    0.000
 CAN           C      C    C         0.000     -0.693    0.371    0.973
 CAN           O      O    OC       -0.500     -0.348    1.371    1.641
 CAN           CA     C    CH1       0.000     -1.946   -0.383    1.338
 CAN           HA     H    H         0.000     -1.830   -1.441    1.062
 CAN           N      N    NH2       0.000     -2.175   -0.278    2.784
 CAN           HN2    H    H         0.000     -1.486    0.165    3.381
 CAN           HN1    H    H         0.000     -3.024   -0.648    3.196
 CAN           CB     C    CH2       0.000     -3.137    0.212    0.588
 CAN           HB1    H    H         0.000     -2.965    0.134   -0.487
 CAN           HB2    H    H         0.000     -3.251    1.262    0.863
 CAN           CG     C    CH2       0.000     -4.408   -0.554    0.959
 CAN           HG1    H    H         0.000     -4.577   -0.476    2.035
 CAN           HG2    H    H         0.000     -4.291   -1.605    0.685
 CAN           OG     O    O2        0.000     -5.522    0.002    0.258
 CAN           NZ     N    NH2       0.000     -6.700   -0.770    0.654
 CAN           HNZ2   H    H         0.000     -6.647   -1.557    1.324
 CAN           HNZ1   H    H         0.000     -7.645   -0.567    0.283
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
 CAN      OXT    n/a    C      START
 CAN      C      OXT    CA     .
 CAN      O      C      .      .
 CAN      CA     C      CB     .
 CAN      HA     CA     .      .
 CAN      N      CA     HN1    .
 CAN      HN2    N      .      .
 CAN      HN1    N      .      .
 CAN      CB     CA     CG     .
 CAN      HB1    CB     .      .
 CAN      HB2    CB     .      .
 CAN      CG     CB     OG     .
 CAN      HG1    CG     .      .
 CAN      HG2    CG     .      .
 CAN      OG     CG     NZ     .
 CAN      NZ     OG     HNZ1   .
 CAN      HNZ2   NZ     .      .
 CAN      HNZ1   NZ     .      END
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
 CAN      N      CA        single      1.450    0.020
 CAN      HN1    N         single      1.010    0.020
 CAN      HN2    N         single      1.010    0.020
 CAN      CB     CA        single      1.524    0.020
 CAN      CA     C         single      1.500    0.020
 CAN      HA     CA        single      1.099    0.020
 CAN      CG     CB        single      1.524    0.020
 CAN      HB1    CB        single      1.092    0.020
 CAN      HB2    CB        single      1.092    0.020
 CAN      OG     CG        single      1.426    0.020
 CAN      HG1    CG        single      1.092    0.020
 CAN      HG2    CG        single      1.092    0.020
 CAN      NZ     OG        single      1.335    0.020
 CAN      HNZ1   NZ        single      1.010    0.020
 CAN      HNZ2   NZ        single      1.010    0.020
 CAN      O      C         deloc       1.250    0.020
 CAN      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
 CAN      OXT    C      O       123.000    3.000
 CAN      OXT    C      CA      118.500    3.000
 CAN      O      C      CA      118.500    3.000
 CAN      C      CA     HA      108.810    3.000
 CAN      C      CA     N       109.470    3.000
 CAN      C      CA     CB      109.470    3.000
 CAN      HA     CA     N       109.470    3.000
 CAN      HA     CA     CB      108.340    3.000
 CAN      N      CA     CB      109.470    3.000
 CAN      CA     N      HN2     120.000    3.000
 CAN      CA     N      HN1     120.000    3.000
 CAN      HN2    N      HN1     120.000    3.000
 CAN      CA     CB     HB1     109.470    3.000
 CAN      CA     CB     HB2     109.470    3.000
 CAN      CA     CB     CG      111.000    3.000
 CAN      HB1    CB     HB2     107.900    3.000
 CAN      HB1    CB     CG      109.470    3.000
 CAN      HB2    CB     CG      109.470    3.000
 CAN      CB     CG     HG1     109.470    3.000
 CAN      CB     CG     HG2     109.470    3.000
 CAN      CB     CG     OG      109.470    3.000
 CAN      HG1    CG     HG2     107.900    3.000
 CAN      HG1    CG     OG      109.470    3.000
 CAN      HG2    CG     OG      109.470    3.000
 CAN      CG     OG     NZ      120.000    3.000
 CAN      OG     NZ     HNZ2    120.000    3.000
 CAN      OG     NZ     HNZ1    120.000    3.000
 CAN      HNZ2   NZ     HNZ1    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
 CAN      var_1    OXT    C      CA     CB       -89.880   20.000   3
 CAN      var_2    C      CA     N      HN1      173.887   20.000   1
 CAN      var_3    C      CA     CB     CG       179.998   20.000   3
 CAN      var_4    CA     CB     CG     OG       179.993   20.000   3
 CAN      var_5    CB     CG     OG     NZ      -179.994   20.000   1
 CAN      var_6    CG     OG     NZ     HNZ1    -179.929   20.000   1
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
 CAN      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
 CAN      plan-1    N         0.020
 CAN      plan-1    CA        0.020
 CAN      plan-1    HN1       0.020
 CAN      plan-1    HN2       0.020
 CAN      plan-2    NZ        0.020
 CAN      plan-2    OG        0.020
 CAN      plan-2    HNZ1      0.020
 CAN      plan-2    HNZ2      0.020
 CAN      plan-3    C         0.020
 CAN      plan-3    CA        0.020
 CAN      plan-3    O         0.020
 CAN      plan-3    OXT       0.020
# ------------------------------------------------------
