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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
PD2 PD2 'PYRIDINE-2,4-DICARBOXYLIC ACID ' non-polymer 15 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PD2
#
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
PD2 O22 O OC -0.500 0.000 0.000 0.000
PD2 C21 C C 0.000 -1.095 0.605 0.000
PD2 O21 O OC -0.500 -1.118 1.856 0.000
PD2 C2 C CR6 0.000 -2.363 -0.159 0.000
PD2 N1 N NRD6 0.000 -2.331 -1.486 0.000
PD2 C6 C CR16 0.000 -3.428 -2.208 0.000
PD2 H6 H H 0.000 -3.355 -3.289 0.000
PD2 C5 C CR16 0.000 -4.677 -1.611 0.001
PD2 H5 H H 0.000 -5.575 -2.217 0.001
PD2 C3 C CR16 0.000 -3.579 0.523 -0.006
PD2 H3 H H 0.000 -3.603 1.605 -0.015
PD2 C4 C CR6 0.000 -4.766 -0.214 0.001
PD2 C41 C C 0.000 -6.082 0.464 0.002
PD2 O42 O OC -0.500 -6.141 1.713 0.002
PD2 O41 O OC -0.500 -7.134 -0.213 0.003
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
PD2 O22 n/a C21 START
PD2 C21 O22 C2 .
PD2 O21 C21 . .
PD2 C2 C21 C3 .
PD2 N1 C2 C6 .
PD2 C6 N1 C5 .
PD2 H6 C6 . .
PD2 C5 C6 H5 .
PD2 H5 C5 . .
PD2 C3 C2 C4 .
PD2 H3 C3 . .
PD2 C4 C3 C41 .
PD2 C41 C4 O41 .
PD2 O42 C41 . .
PD2 O41 C41 . END
PD2 C4 C5 . 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
PD2 O42 C41 deloc 1.250 0.020
PD2 O41 C41 deloc 1.250 0.020
PD2 C41 C4 single 1.500 0.020
PD2 C4 C5 double 1.390 0.020
PD2 C4 C3 single 1.390 0.020
PD2 C5 C6 single 1.390 0.020
PD2 H5 C5 single 1.083 0.020
PD2 C6 N1 double 1.337 0.020
PD2 H6 C6 single 1.083 0.020
PD2 C3 C2 double 1.390 0.020
PD2 H3 C3 single 1.083 0.020
PD2 N1 C2 single 1.350 0.020
PD2 C2 C21 single 1.500 0.020
PD2 O21 C21 deloc 1.250 0.020
PD2 C21 O22 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
PD2 O22 C21 O21 123.000 3.000
PD2 O22 C21 C2 120.000 3.000
PD2 O21 C21 C2 120.000 3.000
PD2 C21 C2 N1 120.000 3.000
PD2 C21 C2 C3 120.000 3.000
PD2 N1 C2 C3 120.000 3.000
PD2 C2 N1 C6 120.000 3.000
PD2 N1 C6 H6 120.000 3.000
PD2 N1 C6 C5 120.000 3.000
PD2 H6 C6 C5 120.000 3.000
PD2 C6 C5 H5 120.000 3.000
PD2 C6 C5 C4 120.000 3.000
PD2 H5 C5 C4 120.000 3.000
PD2 C2 C3 H3 120.000 3.000
PD2 C2 C3 C4 120.000 3.000
PD2 H3 C3 C4 120.000 3.000
PD2 C3 C4 C41 120.000 3.000
PD2 C3 C4 C5 120.000 3.000
PD2 C41 C4 C5 120.000 3.000
PD2 C4 C41 O42 120.000 3.000
PD2 C4 C41 O41 120.000 3.000
PD2 O42 C41 O41 123.000 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
PD2 var_1 O22 C21 C2 C3 -179.716 20.000 1
PD2 CONST_1 C21 C2 N1 C6 180.000 0.000 0
PD2 CONST_2 C2 N1 C6 C5 0.000 0.000 0
PD2 CONST_3 N1 C6 C5 C4 0.000 0.000 0
PD2 CONST_4 C21 C2 C3 C4 180.000 0.000 0
PD2 CONST_5 C2 C3 C4 C41 180.000 0.000 0
PD2 CONST_6 C3 C4 C5 C6 0.000 0.000 0
PD2 var_2 C3 C4 C41 O41 179.714 20.000 1
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
PD2 plan-1 C41 0.020
PD2 plan-1 O42 0.020
PD2 plan-1 O41 0.020
PD2 plan-1 C4 0.020
PD2 plan-2 C4 0.020
PD2 plan-2 C41 0.020
PD2 plan-2 C5 0.020
PD2 plan-2 C3 0.020
PD2 plan-2 C6 0.020
PD2 plan-2 C2 0.020
PD2 plan-2 N1 0.020
PD2 plan-2 H5 0.020
PD2 plan-2 H6 0.020
PD2 plan-2 H3 0.020
PD2 plan-2 C21 0.020
PD2 plan-3 C21 0.020
PD2 plan-3 C2 0.020
PD2 plan-3 O21 0.020
PD2 plan-3 O22 0.020
# ------------------------------------------------------
|
