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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
DMI DMI '2,3-DIMETHYLIMIDAZOLIUM ION ' non-polymer 16 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMI
#
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
DMI CM3 C CH3 0.000 0.000 0.000 0.000
DMI HM31 H H 0.000 0.301 0.881 -0.501
DMI HM32 H H 0.000 0.348 0.021 0.998
DMI HM33 H H 0.000 0.394 -0.846 -0.498
DMI N3 N NR5 0.000 -1.463 -0.079 0.000
DMI C2 C CR5 0.000 -2.205 -1.207 -0.002
DMI CM2 C CH3 0.000 -1.663 -2.615 -0.002
DMI HM23 H H 0.000 -0.726 -2.632 0.492
DMI HM22 H H 0.000 -2.340 -3.254 0.503
DMI HM21 H H 0.000 -1.542 -2.947 -1.000
DMI C4 C CR15 0.000 -2.334 0.977 -0.002
DMI H4 H H 0.000 -2.073 2.028 -0.005
DMI C5 C CR15 0.000 -3.576 0.458 -0.001
DMI H5 H H 0.000 -4.501 1.021 -0.002
DMI N1 N NR15 1.000 -3.467 -0.879 0.003
DMI HN1 H H 0.000 -4.263 -1.548 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
DMI CM3 n/a N3 START
DMI HM31 CM3 . .
DMI HM32 CM3 . .
DMI HM33 CM3 . .
DMI N3 CM3 C4 .
DMI C2 N3 CM2 .
DMI CM2 C2 HM21 .
DMI HM23 CM2 . .
DMI HM22 CM2 . .
DMI HM21 CM2 . .
DMI C4 N3 C5 .
DMI H4 C4 . .
DMI C5 C4 N1 .
DMI H5 C5 . .
DMI N1 C5 HN1 .
DMI HN1 N1 . END
DMI 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
DMI N1 C2 double 1.340 0.020
DMI N1 C5 single 1.350 0.020
DMI HN1 N1 single 1.040 0.020
DMI CM2 C2 single 1.506 0.020
DMI C2 N3 single 1.337 0.020
DMI HM21 CM2 single 1.059 0.020
DMI HM22 CM2 single 1.059 0.020
DMI HM23 CM2 single 1.059 0.020
DMI N3 CM3 single 1.485 0.020
DMI C4 N3 single 1.337 0.020
DMI HM31 CM3 single 1.059 0.020
DMI HM32 CM3 single 1.059 0.020
DMI HM33 CM3 single 1.059 0.020
DMI C5 C4 double 1.380 0.020
DMI H4 C4 single 1.083 0.020
DMI 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
DMI HM31 CM3 HM32 109.470 3.000
DMI HM31 CM3 HM33 109.470 3.000
DMI HM32 CM3 HM33 109.470 3.000
DMI HM31 CM3 N3 109.470 3.000
DMI HM32 CM3 N3 109.470 3.000
DMI HM33 CM3 N3 109.470 3.000
DMI CM3 N3 C2 126.000 3.000
DMI CM3 N3 C4 126.000 3.000
DMI C2 N3 C4 108.000 3.000
DMI N3 C2 CM2 126.000 3.000
DMI N3 C2 N1 108.000 3.000
DMI CM2 C2 N1 126.000 3.000
DMI C2 CM2 HM23 109.470 3.000
DMI C2 CM2 HM22 109.470 3.000
DMI C2 CM2 HM21 109.470 3.000
DMI HM23 CM2 HM22 109.470 3.000
DMI HM23 CM2 HM21 109.470 3.000
DMI HM22 CM2 HM21 109.470 3.000
DMI N3 C4 H4 126.000 3.000
DMI N3 C4 C5 108.000 3.000
DMI H4 C4 C5 126.000 3.000
DMI C4 C5 H5 126.000 3.000
DMI C4 C5 N1 108.000 3.000
DMI H5 C5 N1 126.000 3.000
DMI C5 N1 HN1 126.000 3.000
DMI C5 N1 C2 108.000 3.000
DMI HN1 N1 C2 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
DMI var_1 HM33 CM3 N3 C4 -149.976 20.000 1
DMI CONST_1 CM3 N3 C2 CM2 0.000 0.000 0
DMI var_2 N3 C2 CM2 HM21 -90.555 20.000 1
DMI CONST_2 CM3 N3 C4 C5 180.000 0.000 0
DMI CONST_3 N3 C4 C5 N1 0.000 0.000 0
DMI CONST_4 C4 C5 N1 C2 0.000 0.000 0
DMI CONST_5 C5 N1 C2 N3 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
DMI plan-1 N1 0.020
DMI plan-1 C2 0.020
DMI plan-1 C5 0.020
DMI plan-1 HN1 0.020
DMI plan-1 N3 0.020
DMI plan-1 C4 0.020
DMI plan-1 CM2 0.020
DMI plan-1 CM3 0.020
DMI plan-1 H4 0.020
DMI plan-1 H5 0.020
# ------------------------------------------------------
|
