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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
AGU AGU 'AMINOGUANIDINE ' non-polymer 11 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AGU
#
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
AGU N1 N N 0.000 0.000 0.000 0.000
AGU HN1 H H 0.000 0.959 0.037 0.066
AGU C C C 0.000 -0.745 -0.009 1.071
AGU N2 N NH2 0.000 -0.160 0.032 2.314
AGU HN22 H H 0.000 -0.729 0.025 3.158
AGU HN21 H H 0.000 0.853 0.070 2.412
AGU N3 N NH1 0.000 -2.112 -0.063 0.955
AGU HN3 H H 0.000 -2.688 -0.070 1.784
AGU N4 N NH2 0.000 -2.693 -0.105 -0.280
AGU HN42 H H 0.000 -2.111 -0.097 -1.098
AGU HN41 H H 0.000 -3.693 -0.143 -0.352
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
AGU N1 n/a C START
AGU HN1 N1 . .
AGU C N1 N3 .
AGU N2 C HN21 .
AGU HN22 N2 . .
AGU HN21 N2 . .
AGU N3 C N4 .
AGU HN3 N3 . .
AGU N4 N3 HN41 .
AGU HN42 N4 . .
AGU HN41 N4 . 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
AGU C N1 double 1.260 0.020
AGU N2 C single 1.332 0.020
AGU N3 C single 1.330 0.020
AGU HN1 N1 single 0.954 0.020
AGU HN21 N2 single 1.010 0.020
AGU HN22 N2 single 1.010 0.020
AGU N4 N3 single 1.400 0.020
AGU HN3 N3 single 1.010 0.020
AGU HN41 N4 single 1.010 0.020
AGU HN42 N4 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
AGU HN1 N1 C 120.000 3.000
AGU N1 C N2 120.000 3.000
AGU N1 C N3 120.000 3.000
AGU N2 C N3 120.000 3.000
AGU C N2 HN22 120.000 3.000
AGU C N2 HN21 120.000 3.000
AGU HN22 N2 HN21 120.000 3.000
AGU C N3 HN3 120.000 3.000
AGU C N3 N4 120.000 3.000
AGU HN3 N3 N4 120.000 3.000
AGU N3 N4 HN42 120.000 3.000
AGU N3 N4 HN41 120.000 3.000
AGU HN42 N4 HN41 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
AGU CONST_1 HN1 N1 C N3 180.000 0.000 0
AGU CONST_2 N1 C N2 HN21 0.000 0.000 0
AGU CONST_3 N1 C N3 N4 0.000 0.000 0
AGU CONST_4 C N3 N4 HN41 -179.975 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
AGU plan-1 C 0.020
AGU plan-1 N1 0.020
AGU plan-1 N2 0.020
AGU plan-1 N3 0.020
AGU plan-1 HN1 0.020
AGU plan-1 HN22 0.020
AGU plan-1 HN21 0.020
AGU plan-1 HN3 0.020
AGU plan-2 N2 0.020
AGU plan-2 C 0.020
AGU plan-2 HN21 0.020
AGU plan-2 HN22 0.020
AGU plan-3 N3 0.020
AGU plan-3 C 0.020
AGU plan-3 N4 0.020
AGU plan-3 HN3 0.020
AGU plan-3 HN42 0.020
AGU plan-3 HN41 0.020
AGU plan-4 N4 0.020
AGU plan-4 N3 0.020
AGU plan-4 HN41 0.020
AGU plan-4 HN42 0.020
AGU plan-4 HN3 0.020
# ------------------------------------------------------
|
