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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
IMD IMD 'IMIDAZOLE ' non-polymer 10 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IMD
#
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
IMD H5 H H 0.000 0.003 0.001 0.001
IMD C5 C CR15 0.000 -1.041 -0.289 0.000
IMD N1 N NR15 0.000 -1.520 -1.550 -0.004
IMD HN1 H H 0.000 -0.949 -2.419 -0.010
IMD C4 C CR15 0.000 -2.101 0.543 0.001
IMD H4 H H 0.000 -2.067 1.626 0.003
IMD N3 N NR15 1.000 -3.212 -0.221 -0.002
IMD HN3 H H 0.000 -4.192 0.128 -0.006
IMD C2 C CR15 0.000 -2.842 -1.491 0.002
IMD H2 H H 0.000 -3.511 -2.343 0.009
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
IMD H5 n/a C5 START
IMD C5 H5 C4 .
IMD N1 C5 HN1 .
IMD HN1 N1 . .
IMD C4 C5 N3 .
IMD H4 C4 . .
IMD N3 C4 C2 .
IMD HN3 N3 . .
IMD C2 N3 H2 .
IMD H2 C2 . END
IMD N1 C2 . 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
IMD N1 C2 single 1.350 0.020
IMD N1 C5 single 1.350 0.020
IMD HN1 N1 single 1.040 0.020
IMD C2 N3 double 1.350 0.020
IMD H2 C2 single 1.083 0.020
IMD N3 C4 single 1.350 0.020
IMD HN3 N3 single 1.040 0.020
IMD C4 C5 double 1.380 0.020
IMD H4 C4 single 1.083 0.020
IMD C5 H5 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
IMD H5 C5 N1 126.000 3.000
IMD H5 C5 C4 126.000 3.000
IMD N1 C5 C4 108.000 3.000
IMD C5 N1 HN1 126.000 3.000
IMD C5 N1 C2 108.000 3.000
IMD HN1 N1 C2 126.000 3.000
IMD C5 C4 H4 126.000 3.000
IMD C5 C4 N3 108.000 3.000
IMD H4 C4 N3 126.000 3.000
IMD C4 N3 HN3 126.000 3.000
IMD C4 N3 C2 108.000 3.000
IMD HN3 N3 C2 126.000 3.000
IMD N3 C2 H2 126.000 3.000
IMD N3 C2 N1 108.000 3.000
IMD H2 C2 N1 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
IMD CONST_1 H5 C5 N1 C2 180.000 0.000 0
IMD CONST_2 C5 N1 C2 N3 0.000 0.000 0
IMD CONST_3 H5 C5 C4 N3 180.000 0.000 0
IMD CONST_4 C5 C4 N3 C2 0.000 0.000 0
IMD CONST_5 C4 N3 C2 N1 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
IMD plan-1 N1 0.020
IMD plan-1 C2 0.020
IMD plan-1 C5 0.020
IMD plan-1 HN1 0.020
IMD plan-1 N3 0.020
IMD plan-1 C4 0.020
IMD plan-1 H2 0.020
IMD plan-1 HN3 0.020
IMD plan-1 H4 0.020
IMD plan-1 H5 0.020
# ------------------------------------------------------
|
