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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
IMO IMO '6-O-PHOSPHORYL INOSINE MONOPHOSPHATE' non-polymer 37 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IMO
#
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
IMO O3A O OP -0.666 0.000 0.000 0.000
IMO PA P P 0.000 0.079 1.131 1.001
IMO O1A O OP -0.666 0.615 2.372 0.321
IMO O2A O OP -0.666 1.002 0.740 2.134
IMO "O5'" O O2 0.000 -1.390 1.433 1.588
IMO "C5'" C CH2 0.000 -1.840 0.231 2.213
IMO "H5'1" H H 0.000 -1.149 -0.041 3.014
IMO "H5'2" H H 0.000 -1.873 -0.572 1.474
IMO "C4'" C CH1 0.000 -3.237 0.449 2.794
IMO "H4'" H H 0.000 -3.216 1.248 3.549
IMO "C3'" C CH1 0.000 -3.783 -0.857 3.411
IMO "H3'" H H 0.000 -3.296 -1.730 2.956
IMO "O3'" O OH1 0.000 -3.593 -0.859 4.827
IMO "HO'3" H H 0.000 -3.966 -1.669 5.201
IMO "C2'" C CH1 0.000 -5.289 -0.838 3.068
IMO "H2'" H H 0.000 -5.551 -1.701 2.439
IMO "O2'" O OH1 0.000 -6.075 -0.831 4.261
IMO "HO'2" H H 0.000 -5.898 -1.635 4.767
IMO "O4'" O O2 0.000 -4.175 0.777 1.742
IMO "C1'" C CH1 0.000 -5.479 0.479 2.283
IMO "H1'" H H 0.000 -5.806 1.282 2.959
IMO N9 N NR5 0.000 -6.451 0.294 1.205
IMO C8 C CR15 0.000 -6.176 -0.095 -0.071
IMO H81 H H 0.000 -5.187 -0.321 -0.452
IMO N7 N NRD5 0.000 -7.276 -0.157 -0.765
IMO C5 C CR56 0.000 -8.325 0.189 0.020
IMO C4 C CR56 0.000 -7.809 0.478 1.295
IMO N3 N NRD6 0.000 -8.642 0.855 2.258
IMO C6 C CR6 0.000 -9.709 0.301 -0.176
IMO N1 N NRD6 0.000 -10.464 0.679 0.847
IMO C2 C CR16 0.000 -9.935 0.946 2.027
IMO H2 H H 0.000 -10.588 1.251 2.834
IMO O6 O O2 0.000 -10.262 0.030 -1.383
IMO P P P 0.000 -10.630 -1.537 -1.383
IMO O1 O OP -0.666 -11.255 -1.907 -2.710
IMO O2 O OP -0.666 -9.372 -2.350 -1.174
IMO O3 O OP -0.666 -11.609 -1.825 -0.267
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
IMO O3A n/a PA START
IMO PA O3A "O5'" .
IMO O1A PA . .
IMO O2A PA . .
IMO "O5'" PA "C5'" .
IMO "C5'" "O5'" "C4'" .
IMO "H5'1" "C5'" . .
IMO "H5'2" "C5'" . .
IMO "C4'" "C5'" "O4'" .
IMO "H4'" "C4'" . .
IMO "C3'" "C4'" "C2'" .
IMO "H3'" "C3'" . .
IMO "O3'" "C3'" "HO'3" .
IMO "HO'3" "O3'" . .
IMO "C2'" "C3'" "O2'" .
IMO "H2'" "C2'" . .
IMO "O2'" "C2'" "HO'2" .
IMO "HO'2" "O2'" . .
IMO "O4'" "C4'" "C1'" .
IMO "C1'" "O4'" N9 .
IMO "H1'" "C1'" . .
IMO N9 "C1'" C8 .
IMO C8 N9 N7 .
IMO H81 C8 . .
IMO N7 C8 C5 .
IMO C5 N7 C6 .
IMO C4 C5 N3 .
IMO N3 C4 . .
IMO C6 C5 O6 .
IMO N1 C6 C2 .
IMO C2 N1 H2 .
IMO H2 C2 . .
IMO O6 C6 P .
IMO P O6 O3 .
IMO O1 P . .
IMO O2 P . .
IMO O3 P . END
IMO C2 N3 . ADD
IMO "C1'" "C2'" . ADD
IMO N9 C4 . 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
IMO O1 P deloc 1.510 0.020
IMO O2 P deloc 1.510 0.020
IMO O3 P deloc 1.510 0.020
IMO P O6 single 1.610 0.020
IMO C2 N3 double 1.337 0.020
IMO C2 N1 single 1.337 0.020
IMO H2 C2 single 1.083 0.020
IMO "C1'" "C2'" single 1.524 0.020
IMO "C1'" "O4'" single 1.426 0.020
IMO N9 "C1'" single 1.485 0.020
IMO "H1'" "C1'" single 1.099 0.020
IMO "C2'" "C3'" single 1.524 0.020
IMO "O2'" "C2'" single 1.432 0.020
IMO "H2'" "C2'" single 1.099 0.020
IMO "C3'" "C4'" single 1.524 0.020
IMO "O3'" "C3'" single 1.432 0.020
IMO "H3'" "C3'" single 1.099 0.020
IMO "C4'" "C5'" single 1.524 0.020
IMO "O4'" "C4'" single 1.426 0.020
IMO "H4'" "C4'" single 1.099 0.020
IMO "C5'" "O5'" single 1.426 0.020
IMO "H5'1" "C5'" single 1.092 0.020
IMO "H5'2" "C5'" single 1.092 0.020
IMO O1A PA deloc 1.510 0.020
IMO O2A PA deloc 1.510 0.020
IMO PA O3A deloc 1.510 0.020
IMO "O5'" PA single 1.610 0.020
IMO N9 C4 single 1.337 0.020
IMO C8 N9 single 1.337 0.020
IMO N3 C4 single 1.355 0.020
IMO C4 C5 double 1.490 0.020
IMO N1 C6 double 1.350 0.020
IMO O6 C6 single 1.370 0.020
IMO C6 C5 single 1.490 0.020
IMO C5 N7 single 1.350 0.020
IMO N7 C8 double 1.350 0.020
IMO H81 C8 single 1.083 0.020
IMO "HO'2" "O2'" single 0.967 0.020
IMO "HO'3" "O3'" 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
IMO O3A PA O1A 119.900 3.000
IMO O3A PA O2A 119.900 3.000
IMO O3A PA "O5'" 108.200 3.000
IMO O1A PA O2A 119.900 3.000
IMO O1A PA "O5'" 108.200 3.000
IMO O2A PA "O5'" 108.200 3.000
IMO PA "O5'" "C5'" 120.500 3.000
IMO "O5'" "C5'" "H5'1" 109.470 3.000
IMO "O5'" "C5'" "H5'2" 109.470 3.000
IMO "O5'" "C5'" "C4'" 109.470 3.000
IMO "H5'1" "C5'" "H5'2" 107.900 3.000
IMO "H5'1" "C5'" "C4'" 109.470 3.000
IMO "H5'2" "C5'" "C4'" 109.470 3.000
IMO "C5'" "C4'" "H4'" 108.340 3.000
IMO "C5'" "C4'" "C3'" 111.000 3.000
IMO "C5'" "C4'" "O4'" 109.470 3.000
IMO "H4'" "C4'" "C3'" 108.340 3.000
IMO "H4'" "C4'" "O4'" 109.470 3.000
IMO "C3'" "C4'" "O4'" 109.470 3.000
IMO "C4'" "C3'" "H3'" 108.340 3.000
IMO "C4'" "C3'" "O3'" 109.470 3.000
IMO "C4'" "C3'" "C2'" 111.000 3.000
IMO "H3'" "C3'" "O3'" 109.470 3.000
IMO "H3'" "C3'" "C2'" 108.340 3.000
IMO "O3'" "C3'" "C2'" 109.470 3.000
IMO "C3'" "O3'" "HO'3" 109.470 3.000
IMO "C3'" "C2'" "H2'" 108.340 3.000
IMO "C3'" "C2'" "O2'" 109.470 3.000
IMO "C3'" "C2'" "C1'" 111.000 3.000
IMO "H2'" "C2'" "O2'" 109.470 3.000
IMO "H2'" "C2'" "C1'" 108.340 3.000
IMO "O2'" "C2'" "C1'" 109.470 3.000
IMO "C2'" "O2'" "HO'2" 109.470 3.000
IMO "C4'" "O4'" "C1'" 111.800 3.000
IMO "O4'" "C1'" "H1'" 109.470 3.000
IMO "O4'" "C1'" N9 109.470 3.000
IMO "O4'" "C1'" "C2'" 109.470 3.000
IMO "H1'" "C1'" N9 109.470 3.000
IMO "H1'" "C1'" "C2'" 108.340 3.000
IMO N9 "C1'" "C2'" 109.470 3.000
IMO "C1'" N9 C8 126.000 3.000
IMO "C1'" N9 C4 126.000 3.000
IMO C8 N9 C4 108.000 3.000
IMO N9 C8 H81 126.000 3.000
IMO N9 C8 N7 108.000 3.000
IMO H81 C8 N7 126.000 3.000
IMO C8 N7 C5 108.000 3.000
IMO N7 C5 C4 108.000 3.000
IMO N7 C5 C6 132.000 3.000
IMO C4 C5 C6 120.000 3.000
IMO C5 C4 N3 120.000 3.000
IMO C5 C4 N9 108.000 3.000
IMO N3 C4 N9 132.000 3.000
IMO C4 N3 C2 120.000 3.000
IMO C5 C6 N1 120.000 3.000
IMO C5 C6 O6 120.000 3.000
IMO N1 C6 O6 120.000 3.000
IMO C6 N1 C2 120.000 3.000
IMO N1 C2 H2 120.000 3.000
IMO N1 C2 N3 120.000 3.000
IMO H2 C2 N3 120.000 3.000
IMO C6 O6 P 120.000 3.000
IMO O6 P O1 108.200 3.000
IMO O6 P O2 108.200 3.000
IMO O6 P O3 108.200 3.000
IMO O1 P O2 119.900 3.000
IMO O1 P O3 119.900 3.000
IMO O2 P O3 119.900 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
IMO var_1 O3A PA "O5'" "C5'" 59.918 20.000 1
IMO var_2 PA "O5'" "C5'" "C4'" -179.999 20.000 1
IMO var_3 "O5'" "C5'" "C4'" "O4'" 61.507 20.000 3
IMO var_4 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
IMO var_5 "C4'" "C3'" "O3'" "HO'3" 178.142 20.000 1
IMO var_6 "C4'" "C3'" "C2'" "O2'" -120.000 20.000 3
IMO var_7 "C3'" "C2'" "O2'" "HO'2" -61.477 20.000 1
IMO var_8 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
IMO var_9 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
IMO var_10 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
IMO var_11 "O4'" "C1'" N9 C8 25.412 20.000 1
IMO CONST_1 "C1'" N9 C4 C5 180.000 0.000 0
IMO CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
IMO CONST_3 N9 C8 N7 C5 0.000 0.000 0
IMO CONST_4 C8 N7 C5 C6 180.000 0.000 0
IMO CONST_5 N7 C5 C4 N3 180.000 0.000 0
IMO CONST_6 C5 C4 N3 C2 0.000 0.000 0
IMO CONST_7 N7 C5 C6 O6 0.000 0.000 0
IMO CONST_8 C5 C6 N1 C2 0.000 0.000 0
IMO CONST_9 C6 N1 C2 N3 0.000 0.000 0
IMO CONST_10 N1 C2 N3 C4 0.000 0.000 0
IMO var_12 C5 C6 O6 P 90.043 20.000 1
IMO var_13 C6 O6 P O3 59.987 20.000 1
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
IMO chir_01 "C1'" "C2'" "O4'" N9 negativ
IMO chir_02 "C2'" "C1'" "C3'" "O2'" negativ
IMO chir_03 "C3'" "C2'" "C4'" "O3'" negativ
IMO chir_04 "C4'" "C3'" "C5'" "O4'" 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
IMO plan-1 C2 0.020
IMO plan-1 N3 0.020
IMO plan-1 N1 0.020
IMO plan-1 H2 0.020
IMO plan-1 C6 0.020
IMO plan-1 C4 0.020
IMO plan-1 O6 0.020
IMO plan-1 C5 0.020
IMO plan-1 N7 0.020
IMO plan-1 C8 0.020
IMO plan-1 N9 0.020
IMO plan-1 H81 0.020
IMO plan-1 "C1'" 0.020
# ------------------------------------------------------
|
