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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
PY2 PY2 '3-(MERCAPTOMETHYLENE)PYRIDINE ' non-polymer 15 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PY2
#
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
PY2 S S SH1 0.000 0.000 0.000 0.000
PY2 HS H H 0.000 0.911 0.879 0.408
PY2 C C CH2 0.000 -1.276 1.223 -0.404
PY2 H1 H H 0.000 -0.897 1.904 -1.169
PY2 H2A H H 0.000 -1.532 1.790 0.493
PY2 C3 C CR6 0.000 -2.503 0.517 -0.921
PY2 C2 C CR16 0.000 -2.651 0.271 -2.271
PY2 H2 H H 0.000 -1.881 0.591 -2.961
PY2 C4 C CR16 0.000 -3.500 0.113 -0.046
PY2 H4 H H 0.000 -3.413 0.298 1.017
PY2 C5 C CR16 0.000 -4.611 -0.531 -0.566
PY2 H5 H H 0.000 -5.409 -0.861 0.087
PY2 C6 C CR16 0.000 -4.688 -0.749 -1.928
PY2 H6 H H 0.000 -5.552 -1.254 -2.342
PY2 N1 N NRD6 0.000 -3.720 -0.350 -2.730
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
PY2 S n/a C START
PY2 HS S . .
PY2 C S C3 .
PY2 H1 C . .
PY2 H2A C . .
PY2 C3 C C4 .
PY2 C2 C3 H2 .
PY2 H2 C2 . .
PY2 C4 C3 C5 .
PY2 H4 C4 . .
PY2 C5 C4 C6 .
PY2 H5 C5 . .
PY2 C6 C5 N1 .
PY2 H6 C6 . .
PY2 N1 C6 . END
PY2 N1 C2 . 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
PY2 N1 C2 double 1.337 0.020
PY2 N1 C6 single 1.337 0.020
PY2 C2 C3 single 1.390 0.020
PY2 H2 C2 single 1.083 0.020
PY2 C4 C3 double 1.390 0.020
PY2 C3 C single 1.511 0.020
PY2 C5 C4 single 1.390 0.020
PY2 H4 C4 single 1.083 0.020
PY2 C6 C5 double 1.390 0.020
PY2 H5 C5 single 1.083 0.020
PY2 H6 C6 single 1.083 0.020
PY2 C S single 1.810 0.020
PY2 H1 C single 1.092 0.020
PY2 H2A C single 1.092 0.020
PY2 HS S single 1.330 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
PY2 HS S C 96.000 3.000
PY2 S C H1 109.470 3.000
PY2 S C H2A 109.470 3.000
PY2 S C C3 109.500 3.000
PY2 H1 C H2A 107.900 3.000
PY2 H1 C C3 109.470 3.000
PY2 H2A C C3 109.470 3.000
PY2 C C3 C2 120.000 3.000
PY2 C C3 C4 120.000 3.000
PY2 C2 C3 C4 120.000 3.000
PY2 C3 C2 H2 120.000 3.000
PY2 C3 C2 N1 120.000 3.000
PY2 H2 C2 N1 120.000 3.000
PY2 C3 C4 H4 120.000 3.000
PY2 C3 C4 C5 120.000 3.000
PY2 H4 C4 C5 120.000 3.000
PY2 C4 C5 H5 120.000 3.000
PY2 C4 C5 C6 120.000 3.000
PY2 H5 C5 C6 120.000 3.000
PY2 C5 C6 H6 120.000 3.000
PY2 C5 C6 N1 120.000 3.000
PY2 H6 C6 N1 120.000 3.000
PY2 C6 N1 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
PY2 var_1 HS S C C3 179.994 20.000 1
PY2 var_2 S C C3 C4 90.040 20.000 2
PY2 CONST_1 C C3 C2 N1 180.000 0.000 0
PY2 CONST_2 C C3 C4 C5 180.000 0.000 0
PY2 CONST_3 C3 C4 C5 C6 0.000 0.000 0
PY2 CONST_4 C4 C5 C6 N1 0.000 0.000 0
PY2 CONST_5 C5 C6 N1 C2 0.000 0.000 0
PY2 CONST_6 C6 N1 C2 C3 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
PY2 plan-1 N1 0.020
PY2 plan-1 C2 0.020
PY2 plan-1 C6 0.020
PY2 plan-1 C3 0.020
PY2 plan-1 C4 0.020
PY2 plan-1 C5 0.020
PY2 plan-1 H2 0.020
PY2 plan-1 C 0.020
PY2 plan-1 H4 0.020
PY2 plan-1 H5 0.020
PY2 plan-1 H6 0.020
# ------------------------------------------------------
|
