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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
# ------------------------------------------------------
|
