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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
PYZ PYZ '4-IODOPYRAZOLE ' non-polymer 9 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYZ
#
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
PYZ I4 I I 0.000 0.000 0.000 0.000
PYZ C4 C CR5 0.000 -1.577 0.000 1.377
PYZ C3 C CR15 0.000 -2.941 0.002 1.067
PYZ H3 H H 0.000 -3.366 0.006 0.070
PYZ N2 N NRD5 0.000 -3.617 -0.002 2.188
PYZ C5 C CR15 0.000 -1.459 0.000 2.725
PYZ H5 H H 0.000 -0.531 0.000 3.284
PYZ N1 N NR15 0.000 -2.703 0.000 3.248
PYZ HN1 H H 0.000 -2.941 0.001 4.260
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
PYZ I4 n/a C4 START
PYZ C4 I4 C5 .
PYZ C3 C4 N2 .
PYZ H3 C3 . .
PYZ N2 C3 . .
PYZ C5 C4 N1 .
PYZ H5 C5 . .
PYZ N1 C5 HN1 .
PYZ HN1 N1 . END
PYZ N1 N2 . 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
PYZ N1 N2 single 1.402 0.020
PYZ N1 C5 single 1.350 0.020
PYZ HN1 N1 single 1.040 0.020
PYZ N2 C3 double 1.350 0.020
PYZ C3 C4 single 1.387 0.020
PYZ H3 C3 single 1.083 0.020
PYZ C4 I4 single 2.145 0.020
PYZ C5 C4 double 1.387 0.020
PYZ H5 C5 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
PYZ I4 C4 C3 108.000 3.000
PYZ I4 C4 C5 108.000 3.000
PYZ C3 C4 C5 108.000 3.000
PYZ C4 C3 H3 126.000 3.000
PYZ C4 C3 N2 108.000 3.000
PYZ H3 C3 N2 126.000 3.000
PYZ C3 N2 N1 108.000 3.000
PYZ C4 C5 H5 126.000 3.000
PYZ C4 C5 N1 108.000 3.000
PYZ H5 C5 N1 126.000 3.000
PYZ C5 N1 HN1 126.000 3.000
PYZ C5 N1 N2 108.000 3.000
PYZ HN1 N1 N2 108.000 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
PYZ CONST_1 I4 C4 C3 N2 180.000 0.000 0
PYZ CONST_2 C4 C3 N2 N1 0.000 0.000 0
PYZ CONST_3 I4 C4 C5 N1 180.000 0.000 0
PYZ CONST_4 C4 C5 N1 N2 0.000 0.000 0
PYZ CONST_5 C5 N1 N2 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
PYZ plan-1 N1 0.020
PYZ plan-1 N2 0.020
PYZ plan-1 C5 0.020
PYZ plan-1 HN1 0.020
PYZ plan-1 C3 0.020
PYZ plan-1 C4 0.020
PYZ plan-1 H3 0.020
PYZ plan-1 I4 0.020
PYZ plan-1 H5 0.020
# ------------------------------------------------------
|
