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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
HGU HGU 'N-HYDROXYGUANIDINE ' non-polymer 10 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HGU
#
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
HGU NH1 N N 0.000 0.000 0.000 0.000
HGU HN1 H H 0.000 0.285 0.000 -0.919
HGU C C C 0.000 -1.267 0.000 0.307
HGU NH2 N NH2 0.000 -1.653 0.000 1.627
HGU HN22 H H 0.000 -2.638 0.000 1.881
HGU HN21 H H 0.000 -0.959 0.000 2.372
HGU N N NH1 0.000 -2.214 0.000 -0.686
HGU HN H H 0.000 -3.196 0.000 -0.447
HGU O O OH1 0.000 -1.817 0.000 -2.045
HGU HO H H 0.000 -2.483 0.000 -2.751
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
HGU NH1 n/a C START
HGU HN1 NH1 . .
HGU C NH1 N .
HGU NH2 C HN21 .
HGU HN22 NH2 . .
HGU HN21 NH2 . .
HGU N C O .
HGU HN N . .
HGU O N HO .
HGU HO O . END
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
HGU O N single 1.392 0.020
HGU HO O single 0.967 0.020
HGU N C single 1.330 0.020
HGU HN N single 1.010 0.020
HGU C NH1 double 1.260 0.020
HGU NH2 C single 1.332 0.020
HGU HN1 NH1 single 0.954 0.020
HGU HN21 NH2 single 1.010 0.020
HGU HN22 NH2 single 1.010 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
HGU HN1 NH1 C 120.000 3.000
HGU NH1 C NH2 120.000 3.000
HGU NH1 C N 120.000 3.000
HGU NH2 C N 120.000 3.000
HGU C NH2 HN22 120.000 3.000
HGU C NH2 HN21 120.000 3.000
HGU HN22 NH2 HN21 120.000 3.000
HGU C N HN 120.000 3.000
HGU C N O 120.000 3.000
HGU HN N O 120.200 3.000
HGU N O HO 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
HGU CONST_1 HN1 NH1 C N 0.000 0.000 0
HGU CONST_2 NH1 C NH2 HN21 0.000 0.000 0
HGU CONST_3 NH1 C N O 0.000 0.000 0
HGU var_1 C N O HO 180.000 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
HGU plan-1 N 0.020
HGU plan-1 O 0.020
HGU plan-1 C 0.020
HGU plan-1 HN 0.020
HGU plan-2 C 0.020
HGU plan-2 N 0.020
HGU plan-2 NH1 0.020
HGU plan-2 NH2 0.020
HGU plan-2 HN1 0.020
HGU plan-2 HN 0.020
HGU plan-2 HN22 0.020
HGU plan-2 HN21 0.020
HGU plan-3 NH2 0.020
HGU plan-3 C 0.020
HGU plan-3 HN21 0.020
HGU plan-3 HN22 0.020
# ------------------------------------------------------
|
