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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
IMQ IMQ '(2R,3R,4S)-2-(hydroxymethyl)-1-(quin' non-polymer 38 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IMQ
#
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
IMQ "O5'" O OH1 0.000 0.000 0.000 0.000
IMQ "HO5'" H H 0.000 0.828 -0.117 0.486
IMQ "C5'" C CH2 0.000 -0.704 -1.243 -0.045
IMQ "H5'" H H 0.000 -0.922 -1.574 0.973
IMQ "H5'A" H H 0.000 -0.088 -1.992 -0.546
IMQ "C4'" C CH1 0.000 -2.014 -1.060 -0.813
IMQ "H4'" H H 0.000 -2.502 -2.034 -0.959
IMQ "C3'" C CH1 0.000 -1.732 -0.403 -2.181
IMQ "H3'" H H 0.000 -0.786 0.156 -2.157
IMQ "O3'" O OH1 0.000 -1.713 -1.384 -3.219
IMQ "HO3'" H H 0.000 -1.614 -0.945 -4.075
IMQ "C2'" C CH1 0.000 -2.935 0.562 -2.360
IMQ "H2'" H H 0.000 -2.668 1.407 -3.010
IMQ "O2'" O OH1 0.000 -4.077 -0.132 -2.866
IMQ "HO2'" H H 0.000 -4.838 0.465 -2.875
IMQ "C1'" C CH2 0.000 -3.174 1.036 -0.904
IMQ "H1'A" H H 0.000 -4.203 1.369 -0.751
IMQ "H1'" H H 0.000 -2.488 1.838 -0.623
IMQ "N4'" N NT 0.000 -2.911 -0.155 -0.070
IMQ C1 C CH2 0.000 -2.322 0.225 1.220
IMQ H1 H H 0.000 -1.450 0.860 1.049
IMQ H1A H H 0.000 -2.015 -0.674 1.759
IMQ C8 C CR6 0.000 -3.341 0.978 2.036
IMQ C9 C CR66 0.000 -4.338 0.278 2.738
IMQ C7 C CR16 0.000 -3.297 2.336 2.101
IMQ H7 H H 0.000 -2.521 2.870 1.566
IMQ C6 C CR16 0.000 -4.234 3.052 2.844
IMQ H6 H H 0.000 -4.178 4.133 2.874
IMQ C5 C CR16 0.000 -5.217 2.410 3.532
IMQ H5 H H 0.000 -5.940 2.977 4.106
IMQ C4 C CR66 0.000 -5.290 1.008 3.494
IMQ C3 C CR16 0.000 -6.291 0.306 4.191
IMQ H3 H H 0.000 -7.034 0.832 4.778
IMQ C2 C CR16 0.000 -6.300 -1.057 4.107
IMQ H2 H H 0.000 -7.057 -1.628 4.631
IMQ C10 C CR16 0.000 -5.335 -1.713 3.347
IMQ H10 H H 0.000 -5.354 -2.795 3.290
IMQ N1 N NRD6 0.000 -4.403 -1.057 2.698
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
IMQ "O5'" n/a "C5'" START
IMQ "HO5'" "O5'" . .
IMQ "C5'" "O5'" "C4'" .
IMQ "H5'" "C5'" . .
IMQ "H5'A" "C5'" . .
IMQ "C4'" "C5'" "N4'" .
IMQ "H4'" "C4'" . .
IMQ "C3'" "C4'" "C2'" .
IMQ "H3'" "C3'" . .
IMQ "O3'" "C3'" "HO3'" .
IMQ "HO3'" "O3'" . .
IMQ "C2'" "C3'" "C1'" .
IMQ "H2'" "C2'" . .
IMQ "O2'" "C2'" "HO2'" .
IMQ "HO2'" "O2'" . .
IMQ "C1'" "C2'" "H1'" .
IMQ "H1'A" "C1'" . .
IMQ "H1'" "C1'" . .
IMQ "N4'" "C4'" C1 .
IMQ C1 "N4'" C8 .
IMQ H1 C1 . .
IMQ H1A C1 . .
IMQ C8 C1 C7 .
IMQ C9 C8 . .
IMQ C7 C8 C6 .
IMQ H7 C7 . .
IMQ C6 C7 C5 .
IMQ H6 C6 . .
IMQ C5 C6 C4 .
IMQ H5 C5 . .
IMQ C4 C5 C3 .
IMQ C3 C4 C2 .
IMQ H3 C3 . .
IMQ C2 C3 C10 .
IMQ H2 C2 . .
IMQ C10 C2 N1 .
IMQ H10 C10 . .
IMQ N1 C10 . END
IMQ C9 N1 . ADD
IMQ C9 C4 . ADD
IMQ "N4'" "C1'" . 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
IMQ C9 N1 double 1.350 0.020
IMQ C9 C4 single 1.490 0.020
IMQ C9 C8 single 1.490 0.020
IMQ N1 C10 single 1.337 0.020
IMQ C10 C2 double 1.390 0.020
IMQ C2 C3 single 1.390 0.020
IMQ C3 C4 double 1.390 0.020
IMQ C4 C5 single 1.390 0.020
IMQ C5 C6 double 1.390 0.020
IMQ C6 C7 single 1.390 0.020
IMQ C7 C8 double 1.390 0.020
IMQ C8 C1 single 1.511 0.020
IMQ C1 "N4'" single 1.469 0.020
IMQ "N4'" "C1'" single 1.469 0.020
IMQ "N4'" "C4'" single 1.469 0.020
IMQ "C1'" "C2'" single 1.524 0.020
IMQ "O2'" "C2'" single 1.432 0.020
IMQ "C2'" "C3'" single 1.524 0.020
IMQ "O3'" "C3'" single 1.432 0.020
IMQ "C3'" "C4'" single 1.524 0.020
IMQ "C4'" "C5'" single 1.524 0.020
IMQ "C5'" "O5'" single 1.432 0.020
IMQ H10 C10 single 1.083 0.020
IMQ H2 C2 single 1.083 0.020
IMQ H3 C3 single 1.083 0.020
IMQ H5 C5 single 1.083 0.020
IMQ H6 C6 single 1.083 0.020
IMQ H7 C7 single 1.083 0.020
IMQ H1 C1 single 1.092 0.020
IMQ H1A C1 single 1.092 0.020
IMQ "H1'" "C1'" single 1.092 0.020
IMQ "H1'A" "C1'" single 1.092 0.020
IMQ "H2'" "C2'" single 1.099 0.020
IMQ "HO2'" "O2'" single 0.967 0.020
IMQ "H3'" "C3'" single 1.099 0.020
IMQ "HO3'" "O3'" single 0.967 0.020
IMQ "H4'" "C4'" single 1.099 0.020
IMQ "H5'" "C5'" single 1.092 0.020
IMQ "H5'A" "C5'" single 1.092 0.020
IMQ "HO5'" "O5'" single 0.967 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
IMQ "HO5'" "O5'" "C5'" 109.470 3.000
IMQ "O5'" "C5'" "H5'" 109.470 3.000
IMQ "O5'" "C5'" "H5'A" 109.470 3.000
IMQ "O5'" "C5'" "C4'" 109.470 3.000
IMQ "H5'" "C5'" "H5'A" 107.900 3.000
IMQ "H5'" "C5'" "C4'" 109.470 3.000
IMQ "H5'A" "C5'" "C4'" 109.470 3.000
IMQ "C5'" "C4'" "H4'" 108.340 3.000
IMQ "C5'" "C4'" "C3'" 111.000 3.000
IMQ "C5'" "C4'" "N4'" 109.500 3.000
IMQ "H4'" "C4'" "C3'" 108.340 3.000
IMQ "H4'" "C4'" "N4'" 109.500 3.000
IMQ "C3'" "C4'" "N4'" 109.500 3.000
IMQ "C4'" "C3'" "H3'" 108.340 3.000
IMQ "C4'" "C3'" "O3'" 109.470 3.000
IMQ "C4'" "C3'" "C2'" 111.000 3.000
IMQ "H3'" "C3'" "O3'" 109.470 3.000
IMQ "H3'" "C3'" "C2'" 108.340 3.000
IMQ "O3'" "C3'" "C2'" 109.470 3.000
IMQ "C3'" "O3'" "HO3'" 109.470 3.000
IMQ "C3'" "C2'" "H2'" 108.340 3.000
IMQ "C3'" "C2'" "O2'" 109.470 3.000
IMQ "C3'" "C2'" "C1'" 111.000 3.000
IMQ "H2'" "C2'" "O2'" 109.470 3.000
IMQ "H2'" "C2'" "C1'" 108.340 3.000
IMQ "O2'" "C2'" "C1'" 109.470 3.000
IMQ "C2'" "O2'" "HO2'" 109.470 3.000
IMQ "C2'" "C1'" "H1'A" 109.470 3.000
IMQ "C2'" "C1'" "H1'" 109.470 3.000
IMQ "C2'" "C1'" "N4'" 109.500 3.000
IMQ "H1'A" "C1'" "H1'" 107.900 3.000
IMQ "H1'A" "C1'" "N4'" 109.470 3.000
IMQ "H1'" "C1'" "N4'" 109.470 3.000
IMQ "C4'" "N4'" C1 109.470 3.000
IMQ "C4'" "N4'" "C1'" 109.470 3.000
IMQ C1 "N4'" "C1'" 109.470 3.000
IMQ "N4'" C1 H1 109.470 3.000
IMQ "N4'" C1 H1A 109.470 3.000
IMQ "N4'" C1 C8 109.500 3.000
IMQ H1 C1 H1A 107.900 3.000
IMQ H1 C1 C8 109.470 3.000
IMQ H1A C1 C8 109.470 3.000
IMQ C1 C8 C9 120.000 3.000
IMQ C1 C8 C7 120.000 3.000
IMQ C9 C8 C7 120.000 3.000
IMQ C8 C9 N1 120.000 3.000
IMQ C8 C9 C4 120.000 3.000
IMQ N1 C9 C4 120.000 3.000
IMQ C8 C7 H7 120.000 3.000
IMQ C8 C7 C6 120.000 3.000
IMQ H7 C7 C6 120.000 3.000
IMQ C7 C6 H6 120.000 3.000
IMQ C7 C6 C5 120.000 3.000
IMQ H6 C6 C5 120.000 3.000
IMQ C6 C5 H5 120.000 3.000
IMQ C6 C5 C4 120.000 3.000
IMQ H5 C5 C4 120.000 3.000
IMQ C5 C4 C3 120.000 3.000
IMQ C5 C4 C9 120.000 3.000
IMQ C3 C4 C9 120.000 3.000
IMQ C4 C3 H3 120.000 3.000
IMQ C4 C3 C2 120.000 3.000
IMQ H3 C3 C2 120.000 3.000
IMQ C3 C2 H2 120.000 3.000
IMQ C3 C2 C10 120.000 3.000
IMQ H2 C2 C10 120.000 3.000
IMQ C2 C10 H10 120.000 3.000
IMQ C2 C10 N1 120.000 3.000
IMQ H10 C10 N1 120.000 3.000
IMQ C10 N1 C9 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
IMQ var_1 "HO5'" "O5'" "C5'" "C4'" -179.994 20.000 1
IMQ var_2 "O5'" "C5'" "C4'" "N4'" -65.817 20.000 3
IMQ var_3 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
IMQ var_4 "C4'" "C3'" "O3'" "HO3'" 175.020 20.000 1
IMQ var_5 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
IMQ var_6 "C3'" "C2'" "O2'" "HO2'" 173.700 20.000 1
IMQ var_7 "C3'" "C2'" "C1'" "N4'" -30.000 20.000 3
IMQ var_8 "C5'" "C4'" "N4'" C1 0.000 20.000 1
IMQ var_9 "C4'" "N4'" "C1'" "C2'" 30.000 20.000 1
IMQ var_10 "C4'" "N4'" C1 C8 -171.697 20.000 1
IMQ var_11 "N4'" C1 C8 C7 -100.294 20.000 2
IMQ CONST_1 C1 C8 C9 N1 0.000 0.000 0
IMQ CONST_2 C8 C9 N1 C10 180.000 0.000 0
IMQ CONST_3 C8 C9 C4 C5 0.000 0.000 0
IMQ CONST_4 C1 C8 C7 C6 180.000 0.000 0
IMQ CONST_5 C8 C7 C6 C5 0.000 0.000 0
IMQ CONST_6 C7 C6 C5 C4 0.000 0.000 0
IMQ CONST_7 C6 C5 C4 C3 180.000 0.000 0
IMQ CONST_8 C5 C4 C3 C2 180.000 0.000 0
IMQ CONST_9 C4 C3 C2 C10 0.000 0.000 0
IMQ CONST_10 C3 C2 C10 N1 0.000 0.000 0
IMQ CONST_11 C2 C10 N1 C9 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
IMQ chir_01 "N4'" C1 "C1'" "C4'" negativ
IMQ chir_02 "C2'" "C1'" "O2'" "C3'" positiv
IMQ chir_03 "C3'" "C2'" "O3'" "C4'" positiv
IMQ chir_04 "C4'" "N4'" "C3'" "C5'" negativ
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
IMQ plan-1 C9 0.020
IMQ plan-1 N1 0.020
IMQ plan-1 C4 0.020
IMQ plan-1 C8 0.020
IMQ plan-1 C5 0.020
IMQ plan-1 C6 0.020
IMQ plan-1 C7 0.020
IMQ plan-1 C10 0.020
IMQ plan-1 C2 0.020
IMQ plan-1 C3 0.020
IMQ plan-1 H10 0.020
IMQ plan-1 H2 0.020
IMQ plan-1 H3 0.020
IMQ plan-1 H5 0.020
IMQ plan-1 H6 0.020
IMQ plan-1 H7 0.020
IMQ plan-1 C1 0.020
# ------------------------------------------------------
|
