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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
ICR ICR '"(4R)-5-IMINO-1-(5-O-PHOSPHONO-BETA-' non-polymer 33 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ICR
#
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
ICR O8 O OC -0.500 0.000 0.000 0.000
ICR C7 C C 0.000 -0.347 -0.541 1.073
ICR O9 O OC -0.500 0.428 -0.538 2.055
ICR C4 C CH1 0.000 -1.701 -1.195 1.183
ICR H4 H H 0.000 -1.636 -2.118 1.776
ICR N3 N NRD5 0.000 -2.249 -1.475 -0.152
ICR C2 C CR15 0.000 -3.347 -0.818 -0.281
ICR H2 H H 0.000 -3.956 -0.847 -1.175
ICR C5 C CR5 0.000 -2.705 -0.237 1.796
ICR N6 N N 0.000 -2.670 0.303 2.969
ICR HN6 H H 0.000 -1.948 0.099 3.538
ICR N1 N NR5 0.000 -3.669 -0.080 0.823
ICR "C1'" C CH1 0.000 -4.861 0.762 0.952
ICR "H1'" H H 0.000 -4.950 1.144 1.978
ICR "O4'" O O2 0.000 -6.045 0.019 0.587
ICR "C2'" C CH1 0.000 -4.804 1.932 -0.055
ICR "H2'" H H 0.000 -4.162 1.675 -0.908
ICR "O2'" O OH1 0.000 -4.336 3.122 0.583
ICR H3 H H 0.000 -4.364 3.856 -0.045
ICR "C3'" C CH1 0.000 -6.270 2.105 -0.513
ICR "H3'" H H 0.000 -6.357 1.936 -1.596
ICR "O3'" O OH1 0.000 -6.751 3.406 -0.170
ICR H1 H H 0.000 -6.238 4.074 -0.644
ICR "C4'" C CH1 0.000 -7.041 1.019 0.268
ICR "H4'" H H 0.000 -7.468 1.440 1.188
ICR "C5'" C CH2 0.000 -8.145 0.411 -0.600
ICR "H5'1" H H 0.000 -7.697 -0.069 -1.473
ICR "H5'2" H H 0.000 -8.824 1.200 -0.928
ICR "O5'" O O2 0.000 -8.870 -0.558 0.159
ICR P P P 0.000 -10.009 -1.153 -0.811
ICR "O6'" O OP -0.666 -10.736 -2.276 -0.105
ICR "O7'" O OP -0.666 -9.369 -1.683 -2.075
ICR "O8'" O OP -0.666 -10.993 -0.059 -1.162
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
ICR O8 n/a C7 START
ICR C7 O8 C4 .
ICR O9 C7 . .
ICR C4 C7 C5 .
ICR H4 C4 . .
ICR N3 C4 C2 .
ICR C2 N3 H2 .
ICR H2 C2 . .
ICR C5 C4 N1 .
ICR N6 C5 HN6 .
ICR HN6 N6 . .
ICR N1 C5 "C1'" .
ICR "C1'" N1 "C2'" .
ICR "H1'" "C1'" . .
ICR "O4'" "C1'" . .
ICR "C2'" "C1'" "C3'" .
ICR "H2'" "C2'" . .
ICR "O2'" "C2'" H3 .
ICR H3 "O2'" . .
ICR "C3'" "C2'" "C4'" .
ICR "H3'" "C3'" . .
ICR "O3'" "C3'" H1 .
ICR H1 "O3'" . .
ICR "C4'" "C3'" "C5'" .
ICR "H4'" "C4'" . .
ICR "C5'" "C4'" "O5'" .
ICR "H5'1" "C5'" . .
ICR "H5'2" "C5'" . .
ICR "O5'" "C5'" P .
ICR P "O5'" "O8'" .
ICR "O6'" P . .
ICR "O7'" P . .
ICR "O8'" P . END
ICR "C4'" "O4'" . ADD
ICR 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
ICR "O6'" P deloc 1.510 0.020
ICR "O7'" P deloc 1.510 0.020
ICR "O8'" P deloc 1.510 0.020
ICR P "O5'" single 1.610 0.020
ICR "O5'" "C5'" single 1.426 0.020
ICR "C5'" "C4'" single 1.524 0.020
ICR "H5'1" "C5'" single 1.092 0.020
ICR "H5'2" "C5'" single 1.092 0.020
ICR "C4'" "O4'" single 1.426 0.020
ICR "C4'" "C3'" single 1.524 0.020
ICR "H4'" "C4'" single 1.099 0.020
ICR "O4'" "C1'" single 1.426 0.020
ICR "O3'" "C3'" single 1.432 0.020
ICR "C3'" "C2'" single 1.524 0.020
ICR "H3'" "C3'" single 1.099 0.020
ICR H1 "O3'" single 0.967 0.020
ICR "O2'" "C2'" single 1.432 0.020
ICR "C2'" "C1'" single 1.524 0.020
ICR "H2'" "C2'" single 1.099 0.020
ICR H3 "O2'" single 0.967 0.020
ICR "C1'" N1 single 1.485 0.020
ICR "H1'" "C1'" single 1.099 0.020
ICR N1 C2 single 1.337 0.020
ICR N1 C5 single 1.337 0.020
ICR C2 N3 double 1.350 0.020
ICR H2 C2 single 1.083 0.020
ICR N3 C4 single 1.467 0.020
ICR C4 C7 single 1.500 0.020
ICR C5 C4 single 1.480 0.020
ICR H4 C4 single 1.099 0.020
ICR O9 C7 deloc 1.250 0.020
ICR C7 O8 deloc 1.250 0.020
ICR N6 C5 double 1.365 0.020
ICR HN6 N6 single 0.954 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
ICR O8 C7 O9 123.000 3.000
ICR O8 C7 C4 118.500 3.000
ICR O9 C7 C4 118.500 3.000
ICR C7 C4 H4 108.810 3.000
ICR C7 C4 N3 109.500 3.000
ICR C7 C4 C5 109.500 3.000
ICR H4 C4 N3 109.500 3.000
ICR H4 C4 C5 109.470 3.000
ICR N3 C4 C5 109.500 3.000
ICR C4 N3 C2 108.000 3.000
ICR N3 C2 H2 126.000 3.000
ICR N3 C2 N1 108.000 3.000
ICR H2 C2 N1 126.000 3.000
ICR C4 C5 N6 108.000 3.000
ICR C4 C5 N1 126.000 3.000
ICR N6 C5 N1 108.000 3.000
ICR C5 N6 HN6 120.000 3.000
ICR C5 N1 "C1'" 126.000 3.000
ICR C5 N1 C2 108.000 3.000
ICR "C1'" N1 C2 126.000 3.000
ICR N1 "C1'" "H1'" 109.470 3.000
ICR N1 "C1'" "O4'" 109.470 3.000
ICR N1 "C1'" "C2'" 109.470 3.000
ICR "H1'" "C1'" "O4'" 109.470 3.000
ICR "H1'" "C1'" "C2'" 108.340 3.000
ICR "O4'" "C1'" "C2'" 109.470 3.000
ICR "C1'" "O4'" "C4'" 111.800 3.000
ICR "C1'" "C2'" "H2'" 108.340 3.000
ICR "C1'" "C2'" "O2'" 109.470 3.000
ICR "C1'" "C2'" "C3'" 111.000 3.000
ICR "H2'" "C2'" "O2'" 109.470 3.000
ICR "H2'" "C2'" "C3'" 108.340 3.000
ICR "O2'" "C2'" "C3'" 109.470 3.000
ICR "C2'" "O2'" H3 109.470 3.000
ICR "C2'" "C3'" "H3'" 108.340 3.000
ICR "C2'" "C3'" "O3'" 109.470 3.000
ICR "C2'" "C3'" "C4'" 111.000 3.000
ICR "H3'" "C3'" "O3'" 109.470 3.000
ICR "H3'" "C3'" "C4'" 108.340 3.000
ICR "O3'" "C3'" "C4'" 109.470 3.000
ICR "C3'" "O3'" H1 109.470 3.000
ICR "C3'" "C4'" "H4'" 108.340 3.000
ICR "C3'" "C4'" "C5'" 111.000 3.000
ICR "C3'" "C4'" "O4'" 109.470 3.000
ICR "H4'" "C4'" "C5'" 108.340 3.000
ICR "H4'" "C4'" "O4'" 109.470 3.000
ICR "C5'" "C4'" "O4'" 109.470 3.000
ICR "C4'" "C5'" "H5'1" 109.470 3.000
ICR "C4'" "C5'" "H5'2" 109.470 3.000
ICR "C4'" "C5'" "O5'" 109.470 3.000
ICR "H5'1" "C5'" "H5'2" 107.900 3.000
ICR "H5'1" "C5'" "O5'" 109.470 3.000
ICR "H5'2" "C5'" "O5'" 109.470 3.000
ICR "C5'" "O5'" P 120.500 3.000
ICR "O5'" P "O6'" 108.200 3.000
ICR "O5'" P "O7'" 108.200 3.000
ICR "O5'" P "O8'" 108.200 3.000
ICR "O6'" P "O7'" 119.900 3.000
ICR "O6'" P "O8'" 119.900 3.000
ICR "O7'" P "O8'" 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
ICR var_1 O8 C7 C4 C5 -95.856 20.000 3
ICR CONST_1 C7 C4 N3 C2 -120.000 0.000 0
ICR CONST_2 C4 N3 C2 N1 0.000 0.000 0
ICR CONST_3 C7 C4 C5 N1 120.000 0.000 0
ICR CONST_4 C4 C5 N6 HN6 -0.015 0.000 0
ICR CONST_5 C4 C5 N1 "C1'" 180.000 0.000 0
ICR CONST_6 C5 N1 C2 N3 0.000 0.000 0
ICR var_2 C5 N1 "C1'" "C2'" 114.724 20.000 1
ICR var_3 N1 "C1'" "O4'" "C4'" -150.000 20.000 1
ICR var_4 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
ICR var_5 "C1'" "C2'" "O2'" H3 -176.211 20.000 1
ICR var_6 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
ICR var_7 "C2'" "C3'" "O3'" H1 63.297 20.000 1
ICR var_8 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
ICR var_9 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
ICR var_10 "C3'" "C4'" "C5'" "O5'" -178.127 20.000 3
ICR var_11 "C4'" "C5'" "O5'" P 179.976 20.000 1
ICR var_12 "C5'" "O5'" P "O8'" -65.041 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
ICR chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ICR chir_02 "C3'" "C4'" "O3'" "C2'" negativ
ICR chir_03 "C2'" "C3'" "O2'" "C1'" negativ
ICR chir_04 "C1'" "O4'" "C2'" N1 positiv
ICR chir_05 C4 N3 C7 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
ICR plan-1 N1 0.020
ICR plan-1 "C1'" 0.020
ICR plan-1 C2 0.020
ICR plan-1 C5 0.020
ICR plan-1 N3 0.020
ICR plan-1 C4 0.020
ICR plan-1 H2 0.020
ICR plan-1 N6 0.020
ICR plan-1 HN6 0.020
ICR plan-2 C7 0.020
ICR plan-2 C4 0.020
ICR plan-2 O9 0.020
ICR plan-2 O8 0.020
# ------------------------------------------------------
|
