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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
9DG 9DG '9-DEAZAGUANINE ' non-polymer 17 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_9DG
#
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
9DG O6 O O 0.000 0.000 0.000 0.000
9DG C6 C CR6 0.000 -1.193 0.001 -0.257
9DG N1 N NR16 0.000 -1.625 -0.004 -1.536
9DG HN1 H H 0.000 -0.935 -0.011 -2.314
9DG C2 C CR6 0.000 -2.959 0.001 -1.815
9DG N2 N NH2 0.000 -3.367 0.002 -3.126
9DG HN22 H H 0.000 -2.684 0.004 -3.875
9DG HN21 H H 0.000 -4.354 0.002 -3.355
9DG N3 N NRD6 0.000 -3.864 0.002 -0.866
9DG C4 C CR56 0.000 -3.506 0.001 0.433
9DG C9 C CR15 0.000 -4.229 0.002 1.646
9DG H9 H H 0.000 -5.307 0.002 1.746
9DG C5 C CR56 0.000 -2.150 0.000 0.775
9DG N7 N NR15 0.000 -2.075 0.000 2.151
9DG HN7 H H 0.000 -1.197 0.000 2.710
9DG C8 C CR15 0.000 -3.337 0.001 2.658
9DG H8 H H 0.000 -3.587 0.001 3.712
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
9DG O6 n/a C6 START
9DG C6 O6 N1 .
9DG N1 C6 C2 .
9DG HN1 N1 . .
9DG C2 N1 N3 .
9DG N2 C2 HN21 .
9DG HN22 N2 . .
9DG HN21 N2 . .
9DG N3 C2 C4 .
9DG C4 N3 C5 .
9DG C9 C4 H9 .
9DG H9 C9 . .
9DG C5 C4 N7 .
9DG N7 C5 C8 .
9DG HN7 N7 . .
9DG C8 N7 H8 .
9DG H8 C8 . END
9DG C9 C8 . ADD
9DG C5 C6 . 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
9DG C9 C8 double 1.380 0.020
9DG C9 C4 single 1.440 0.020
9DG H9 C9 single 1.083 0.020
9DG C8 N7 single 1.350 0.020
9DG H8 C8 single 1.083 0.020
9DG N7 C5 single 1.340 0.020
9DG HN7 N7 single 1.040 0.020
9DG C5 C6 single 1.490 0.020
9DG C5 C4 double 1.490 0.020
9DG C6 O6 double 1.250 0.020
9DG N1 C6 single 1.337 0.020
9DG C2 N1 single 1.337 0.020
9DG HN1 N1 single 1.040 0.020
9DG N2 C2 single 1.355 0.020
9DG N3 C2 double 1.350 0.020
9DG HN21 N2 single 1.010 0.020
9DG HN22 N2 single 1.010 0.020
9DG C4 N3 single 1.355 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
9DG O6 C6 N1 120.000 3.000
9DG O6 C6 C5 120.000 3.000
9DG N1 C6 C5 120.000 3.000
9DG C6 N1 HN1 120.000 3.000
9DG C6 N1 C2 120.000 3.000
9DG HN1 N1 C2 120.000 3.000
9DG N1 C2 N2 120.000 3.000
9DG N1 C2 N3 120.000 3.000
9DG N2 C2 N3 120.000 3.000
9DG C2 N2 HN22 120.000 3.000
9DG C2 N2 HN21 120.000 3.000
9DG HN22 N2 HN21 120.000 3.000
9DG C2 N3 C4 120.000 3.000
9DG N3 C4 C9 120.000 3.000
9DG N3 C4 C5 120.000 3.000
9DG C9 C4 C5 120.000 3.000
9DG C4 C9 H9 108.000 3.000
9DG C4 C9 C8 108.000 3.000
9DG H9 C9 C8 126.000 3.000
9DG C4 C5 N7 108.000 3.000
9DG C4 C5 C6 120.000 3.000
9DG N7 C5 C6 132.000 3.000
9DG C5 N7 HN7 126.000 3.000
9DG C5 N7 C8 108.000 3.000
9DG HN7 N7 C8 126.000 3.000
9DG N7 C8 H8 126.000 3.000
9DG N7 C8 C9 108.000 3.000
9DG H8 C8 C9 126.000 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
9DG CONST_1 O6 C6 N1 C2 180.000 0.000 0
9DG CONST_2 C6 N1 C2 N3 0.000 0.000 0
9DG CONST_3 N1 C2 N2 HN21 179.738 0.000 0
9DG CONST_4 N1 C2 N3 C4 0.000 0.000 0
9DG CONST_5 C2 N3 C4 C5 0.000 0.000 0
9DG CONST_6 N3 C4 C9 C8 180.000 0.000 0
9DG CONST_7 C4 C9 C8 N7 0.000 0.000 0
9DG CONST_8 N3 C4 C5 N7 180.000 0.000 0
9DG CONST_9 C4 C5 C6 O6 180.000 0.000 0
9DG CONST_10 C4 C5 N7 C8 0.000 0.000 0
9DG CONST_11 C5 N7 C8 C9 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
9DG plan-1 C9 0.020
9DG plan-1 C8 0.020
9DG plan-1 C4 0.020
9DG plan-1 H9 0.020
9DG plan-1 N7 0.020
9DG plan-1 H8 0.020
9DG plan-1 C5 0.020
9DG plan-1 HN7 0.020
9DG plan-1 C6 0.020
9DG plan-1 N1 0.020
9DG plan-1 C2 0.020
9DG plan-1 N3 0.020
9DG plan-1 O6 0.020
9DG plan-1 HN1 0.020
9DG plan-1 N2 0.020
9DG plan-1 HN22 0.020
9DG plan-1 HN21 0.020
9DG plan-2 N2 0.020
9DG plan-2 C2 0.020
9DG plan-2 HN21 0.020
9DG plan-2 HN22 0.020
# ------------------------------------------------------
|
