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
APY      APY '2-AMINOMETHYL-PYRIDINE              ' non-polymer        16   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APY
#
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
 APY           N      N    NH2       0.000      0.000    0.000    0.000
 APY           HN1    H    H         0.000      0.066    0.003   -1.011
 APY           HN2    H    H         0.000      0.848   -0.001    0.554
 APY           CM     C    CH2       0.000     -1.313   -0.003    0.656
 APY           HM1    H    H         0.000     -1.408    0.886    1.283
 APY           HM2    H    H         0.000     -1.407   -0.896    1.277
 APY           C2     C    CR6       0.000     -2.398    0.000   -0.391
 APY           N1     N    NRD6      0.000     -2.072    0.011   -1.667
 APY           C6     C    CR16      0.000     -2.985    0.009   -2.616
 APY           H6     H    H         0.000     -2.678    0.008   -3.655
 APY           C5     C    CR16      0.000     -4.331    0.008   -2.302
 APY           H5     H    H         0.000     -5.078    0.012   -3.087
 APY           C4     C    CR16      0.000     -4.713    0.003   -0.970
 APY           H4     H    H         0.000     -5.760    0.002   -0.693
 APY           C3     C    CR16      0.000     -3.723   -0.001    0.000
 APY           H3     H    H         0.000     -3.985   -0.004    1.051
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
 APY      N      n/a    CM     START
 APY      HN1    N      .      .
 APY      HN2    N      .      .
 APY      CM     N      C2     .
 APY      HM1    CM     .      .
 APY      HM2    CM     .      .
 APY      C2     CM     N1     .
 APY      N1     C2     C6     .
 APY      C6     N1     C5     .
 APY      H6     C6     .      .
 APY      C5     C6     C4     .
 APY      H5     C5     .      .
 APY      C4     C5     C3     .
 APY      H4     C4     .      .
 APY      C3     C4     H3     .
 APY      H3     C3     .      END
 APY      C2     C3     .    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
 APY      CM     N         single      1.450    0.020
 APY      HN1    N         single      1.010    0.020
 APY      HN2    N         single      1.010    0.020
 APY      C2     CM        single      1.511    0.020
 APY      HM1    CM        single      1.092    0.020
 APY      HM2    CM        single      1.092    0.020
 APY      C2     C3        single      1.390    0.020
 APY      N1     C2        double      1.350    0.020
 APY      C3     C4        double      1.390    0.020
 APY      H3     C3        single      1.083    0.020
 APY      C4     C5        single      1.390    0.020
 APY      H4     C4        single      1.083    0.020
 APY      C5     C6        double      1.390    0.020
 APY      H5     C5        single      1.083    0.020
 APY      C6     N1        single      1.337    0.020
 APY      H6     C6        single      1.083    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
 APY      HN1    N      HN2     120.000    3.000
 APY      HN1    N      CM      120.000    3.000
 APY      HN2    N      CM      120.000    3.000
 APY      N      CM     HM1     109.470    3.000
 APY      N      CM     HM2     109.470    3.000
 APY      N      CM     C2      109.500    3.000
 APY      HM1    CM     HM2     107.900    3.000
 APY      HM1    CM     C2      109.470    3.000
 APY      HM2    CM     C2      109.470    3.000
 APY      CM     C2     N1      120.000    3.000
 APY      CM     C2     C3      120.000    3.000
 APY      N1     C2     C3      120.000    3.000
 APY      C2     N1     C6      120.000    3.000
 APY      N1     C6     H6      120.000    3.000
 APY      N1     C6     C5      120.000    3.000
 APY      H6     C6     C5      120.000    3.000
 APY      C6     C5     H5      120.000    3.000
 APY      C6     C5     C4      120.000    3.000
 APY      H5     C5     C4      120.000    3.000
 APY      C5     C4     H4      120.000    3.000
 APY      C5     C4     C3      120.000    3.000
 APY      H4     C4     C3      120.000    3.000
 APY      C4     C3     H3      120.000    3.000
 APY      C4     C3     C2      120.000    3.000
 APY      H3     C3     C2      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
 APY      var_1    HN2    N      CM     C2       179.993   20.000   1
 APY      var_2    N      CM     C2     N1        -0.319   20.000   2
 APY      CONST_1  CM     C2     C3     C4       180.000    0.000   0
 APY      CONST_2  CM     C2     N1     C6       180.000    0.000   0
 APY      CONST_3  C2     N1     C6     C5         0.000    0.000   0
 APY      CONST_4  N1     C6     C5     C4         0.000    0.000   0
 APY      CONST_5  C6     C5     C4     C3         0.000    0.000   0
 APY      CONST_6  C5     C4     C3     C2         0.000    0.000   0
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
 APY      plan-1    N         0.020
 APY      plan-1    CM        0.020
 APY      plan-1    HN1       0.020
 APY      plan-1    HN2       0.020
 APY      plan-2    C2        0.020
 APY      plan-2    CM        0.020
 APY      plan-2    C3        0.020
 APY      plan-2    N1        0.020
 APY      plan-2    C4        0.020
 APY      plan-2    C5        0.020
 APY      plan-2    C6        0.020
 APY      plan-2    H3        0.020
 APY      plan-2    H4        0.020
 APY      plan-2    H5        0.020
 APY      plan-2    H6        0.020
# ------------------------------------------------------
