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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
0PY 0PY 'pyridine ' non-polymer 11 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0PY
#
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
0PY H1 H H 0.000 0.003 0.000 0.004
0PY C1 C CR16 0.000 -1.067 -0.169 0.002
0PY N1 N NRD6 0.000 -1.891 0.862 0.001
0PY C2 C CR16 0.000 -1.554 -1.462 -0.001
0PY H2 H H 0.000 -0.873 -2.304 -0.006
0PY C3 C CR16 0.000 -2.924 -1.668 0.001
0PY H3 H H 0.000 -3.334 -2.671 0.004
0PY C4 C CR16 0.000 -3.759 -0.561 0.001
0PY H4 H H 0.000 -4.835 -0.684 0.003
0PY C5 C CR16 0.000 -3.199 0.703 -0.002
0PY H5 H H 0.000 -3.844 1.573 -0.007
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
0PY H1 n/a C1 START
0PY C1 H1 C2 .
0PY N1 C1 . .
0PY C2 C1 C3 .
0PY H2 C2 . .
0PY C3 C2 C4 .
0PY H3 C3 . .
0PY C4 C3 C5 .
0PY H4 C4 . .
0PY C5 C4 H5 .
0PY H5 C5 . END
0PY C5 N1 . 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
0PY C5 C4 double 1.390 0.020
0PY C5 N1 single 1.337 0.020
0PY H5 C5 single 1.083 0.020
0PY N1 C1 double 1.337 0.020
0PY C4 C3 single 1.390 0.020
0PY H4 C4 single 1.083 0.020
0PY C3 C2 double 1.390 0.020
0PY H3 C3 single 1.083 0.020
0PY C2 C1 single 1.390 0.020
0PY H2 C2 single 1.083 0.020
0PY C1 H1 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
0PY H1 C1 N1 120.000 3.000
0PY H1 C1 C2 120.000 3.000
0PY N1 C1 C2 120.000 3.000
0PY C1 N1 C5 120.000 3.000
0PY C1 C2 H2 120.000 3.000
0PY C1 C2 C3 120.000 3.000
0PY H2 C2 C3 120.000 3.000
0PY C2 C3 H3 120.000 3.000
0PY C2 C3 C4 120.000 3.000
0PY H3 C3 C4 120.000 3.000
0PY C3 C4 H4 120.000 3.000
0PY C3 C4 C5 120.000 3.000
0PY H4 C4 C5 120.000 3.000
0PY C4 C5 H5 120.000 3.000
0PY C4 C5 N1 120.000 3.000
0PY H5 C5 N1 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
0PY CONST_1 H1 C1 N1 C5 180.000 0.000 0
0PY CONST_2 H1 C1 C2 C3 180.000 0.000 0
0PY CONST_3 C1 C2 C3 C4 0.000 0.000 0
0PY CONST_4 C2 C3 C4 C5 0.000 0.000 0
0PY CONST_5 C3 C4 C5 N1 0.000 0.000 0
0PY CONST_6 C4 C5 N1 C1 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
0PY plan-1 C5 0.020
0PY plan-1 N1 0.020
0PY plan-1 C4 0.020
0PY plan-1 H5 0.020
0PY plan-1 C3 0.020
0PY plan-1 C2 0.020
0PY plan-1 C1 0.020
0PY plan-1 H4 0.020
0PY plan-1 H3 0.020
0PY plan-1 H2 0.020
0PY plan-1 H1 0.020
# ------------------------------------------------------
|
