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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
CPR CPR '. ' non-polymer 34 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPR
#
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
CPR CL CL CL 0.000 0.000 0.000 0.000
CPR C6 C CR6 0.000 -1.346 0.978 0.492
CPR N1 N NR16 1.000 -1.152 2.129 1.118
CPR HN1 H H 0.000 -0.181 2.446 1.313
CPR C2 C CR16 0.000 -2.168 2.883 1.498
CPR H2 H H 0.000 -1.963 3.817 2.006
CPR N3 N NRD6 0.000 -3.421 2.541 1.281
CPR C4 C CR56 0.000 -3.710 1.406 0.657
CPR C5 C CR56 0.000 -2.657 0.569 0.238
CPR N7 N NRD5 0.000 -3.221 -0.510 -0.358
CPR C8 C CR15 0.000 -4.517 -0.393 -0.330
CPR H8 H H 0.000 -5.214 -1.115 -0.737
CPR N9 N NR5 0.000 -4.868 0.770 0.288
CPR "C1'" C CH1 0.000 -6.232 1.254 0.512
CPR "H1'" H H 0.000 -6.305 1.753 1.489
CPR "O4'" O O2 0.000 -7.175 0.162 0.436
CPR "C2'" C CH1 0.000 -6.654 2.219 -0.618
CPR "H2'" H H 0.000 -6.074 2.020 -1.530
CPR "O2'" O OH1 0.000 -6.488 3.578 -0.207
CPR "HO2'" H H 0.000 -6.812 4.167 -0.902
CPR "C3'" C CH1 0.000 -8.149 1.900 -0.846
CPR "H3'" H H 0.000 -8.314 1.544 -1.873
CPR "O3'" O OH1 0.000 -8.952 3.052 -0.581
CPR "HO3'" H H 0.000 -8.726 3.753 -1.207
CPR "C4'" C CH1 0.000 -8.456 0.779 0.171
CPR "H4'" H H 0.000 -8.872 1.205 1.094
CPR "C5'" C CH2 0.000 -9.425 -0.242 -0.428
CPR "H5'1" H H 0.000 -8.966 -0.710 -1.302
CPR "H5'2" H H 0.000 -10.345 0.264 -0.729
CPR "O5'" O O2 0.000 -9.727 -1.242 0.547
CPR P P P 0.000 -10.745 -2.277 -0.147
CPR O1P O OP -0.666 -11.945 -1.524 -0.679
CPR O2P O OP -0.666 -10.047 -2.983 -1.288
CPR O3P O OP -0.666 -11.202 -3.296 0.873
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
CPR CL n/a C6 START
CPR C6 CL N1 .
CPR N1 C6 C2 .
CPR HN1 N1 . .
CPR C2 N1 N3 .
CPR H2 C2 . .
CPR N3 C2 C4 .
CPR C4 N3 N9 .
CPR C5 C4 N7 .
CPR N7 C5 C8 .
CPR C8 N7 H8 .
CPR H8 C8 . .
CPR N9 C4 "C1'" .
CPR "C1'" N9 "C2'" .
CPR "H1'" "C1'" . .
CPR "O4'" "C1'" . .
CPR "C2'" "C1'" "C3'" .
CPR "H2'" "C2'" . .
CPR "O2'" "C2'" "HO2'" .
CPR "HO2'" "O2'" . .
CPR "C3'" "C2'" "C4'" .
CPR "H3'" "C3'" . .
CPR "O3'" "C3'" "HO3'" .
CPR "HO3'" "O3'" . .
CPR "C4'" "C3'" "C5'" .
CPR "H4'" "C4'" . .
CPR "C5'" "C4'" "O5'" .
CPR "H5'1" "C5'" . .
CPR "H5'2" "C5'" . .
CPR "O5'" "C5'" P .
CPR P "O5'" O3P .
CPR O1P P . .
CPR O2P P . .
CPR O3P P . END
CPR "C4'" "O4'" . ADD
CPR N9 C8 . ADD
CPR C5 C6 . 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
CPR O1P P deloc 1.510 0.020
CPR O2P P deloc 1.510 0.020
CPR O3P P deloc 1.510 0.020
CPR P "O5'" single 1.610 0.020
CPR "O5'" "C5'" single 1.426 0.020
CPR "C5'" "C4'" single 1.524 0.020
CPR "H5'1" "C5'" single 1.092 0.020
CPR "H5'2" "C5'" single 1.092 0.020
CPR "C4'" "O4'" single 1.426 0.020
CPR "C4'" "C3'" single 1.524 0.020
CPR "H4'" "C4'" single 1.099 0.020
CPR "O4'" "C1'" single 1.426 0.020
CPR "O3'" "C3'" single 1.432 0.020
CPR "C3'" "C2'" single 1.524 0.020
CPR "H3'" "C3'" single 1.099 0.020
CPR "HO3'" "O3'" single 0.967 0.020
CPR "O2'" "C2'" single 1.432 0.020
CPR "C2'" "C1'" single 1.524 0.020
CPR "H2'" "C2'" single 1.099 0.020
CPR "HO2'" "O2'" single 0.967 0.020
CPR "C1'" N9 single 1.485 0.020
CPR "H1'" "C1'" single 1.099 0.020
CPR N9 C8 single 1.337 0.020
CPR N9 C4 single 1.337 0.020
CPR C8 N7 double 1.350 0.020
CPR H8 C8 single 1.083 0.020
CPR N7 C5 single 1.350 0.020
CPR C5 C6 single 1.490 0.020
CPR C5 C4 double 1.490 0.020
CPR C6 CL single 1.795 0.020
CPR N1 C6 double 1.337 0.020
CPR C2 N1 single 1.337 0.020
CPR HN1 N1 single 1.040 0.020
CPR N3 C2 double 1.337 0.020
CPR H2 C2 single 1.083 0.020
CPR C4 N3 single 1.355 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
CPR CL C6 N1 120.000 3.000
CPR CL C6 C5 120.000 3.000
CPR N1 C6 C5 120.000 3.000
CPR C6 N1 HN1 120.000 3.000
CPR C6 N1 C2 120.000 3.000
CPR HN1 N1 C2 120.000 3.000
CPR N1 C2 H2 120.000 3.000
CPR N1 C2 N3 120.000 3.000
CPR H2 C2 N3 120.000 3.000
CPR C2 N3 C4 120.000 3.000
CPR N3 C4 C5 120.000 3.000
CPR N3 C4 N9 132.000 3.000
CPR C5 C4 N9 108.000 3.000
CPR C4 C5 N7 108.000 3.000
CPR C4 C5 C6 120.000 3.000
CPR N7 C5 C6 132.000 3.000
CPR C5 N7 C8 108.000 3.000
CPR N7 C8 H8 126.000 3.000
CPR N7 C8 N9 108.000 3.000
CPR H8 C8 N9 126.000 3.000
CPR C4 N9 "C1'" 126.000 3.000
CPR C4 N9 C8 108.000 3.000
CPR "C1'" N9 C8 126.000 3.000
CPR N9 "C1'" "H1'" 109.470 3.000
CPR N9 "C1'" "O4'" 109.470 3.000
CPR N9 "C1'" "C2'" 109.470 3.000
CPR "H1'" "C1'" "O4'" 109.470 3.000
CPR "H1'" "C1'" "C2'" 108.340 3.000
CPR "O4'" "C1'" "C2'" 109.470 3.000
CPR "C1'" "O4'" "C4'" 111.800 3.000
CPR "C1'" "C2'" "H2'" 108.340 3.000
CPR "C1'" "C2'" "O2'" 109.470 3.000
CPR "C1'" "C2'" "C3'" 111.000 3.000
CPR "H2'" "C2'" "O2'" 109.470 3.000
CPR "H2'" "C2'" "C3'" 108.340 3.000
CPR "O2'" "C2'" "C3'" 109.470 3.000
CPR "C2'" "O2'" "HO2'" 109.470 3.000
CPR "C2'" "C3'" "H3'" 108.340 3.000
CPR "C2'" "C3'" "O3'" 109.470 3.000
CPR "C2'" "C3'" "C4'" 111.000 3.000
CPR "H3'" "C3'" "O3'" 109.470 3.000
CPR "H3'" "C3'" "C4'" 108.340 3.000
CPR "O3'" "C3'" "C4'" 109.470 3.000
CPR "C3'" "O3'" "HO3'" 109.470 3.000
CPR "C3'" "C4'" "H4'" 108.340 3.000
CPR "C3'" "C4'" "C5'" 111.000 3.000
CPR "C3'" "C4'" "O4'" 109.470 3.000
CPR "H4'" "C4'" "C5'" 108.340 3.000
CPR "H4'" "C4'" "O4'" 109.470 3.000
CPR "C5'" "C4'" "O4'" 109.470 3.000
CPR "C4'" "C5'" "H5'1" 109.470 3.000
CPR "C4'" "C5'" "H5'2" 109.470 3.000
CPR "C4'" "C5'" "O5'" 109.470 3.000
CPR "H5'1" "C5'" "H5'2" 107.900 3.000
CPR "H5'1" "C5'" "O5'" 109.470 3.000
CPR "H5'2" "C5'" "O5'" 109.470 3.000
CPR "C5'" "O5'" P 120.500 3.000
CPR "O5'" P O1P 108.200 3.000
CPR "O5'" P O2P 108.200 3.000
CPR "O5'" P O3P 108.200 3.000
CPR O1P P O2P 119.900 3.000
CPR O1P P O3P 119.900 3.000
CPR O2P P O3P 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
CPR CONST_1 CL C6 N1 C2 180.000 0.000 0
CPR CONST_2 C6 N1 C2 N3 0.000 0.000 0
CPR CONST_3 N1 C2 N3 C4 0.000 0.000 0
CPR CONST_4 C2 N3 C4 N9 180.000 0.000 0
CPR CONST_5 N3 C4 C5 N7 180.000 0.000 0
CPR CONST_6 C4 C5 C6 CL 180.000 0.000 0
CPR CONST_7 C4 C5 N7 C8 0.000 0.000 0
CPR CONST_8 C5 N7 C8 N9 0.000 0.000 0
CPR CONST_9 N3 C4 N9 "C1'" 0.000 0.000 0
CPR CONST_10 C4 N9 C8 N7 0.000 0.000 0
CPR var_1 C4 N9 "C1'" "C2'" 84.763 20.000 1
CPR var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
CPR var_3 N9 "C1'" "C2'" "C3'" 150.000 20.000 3
CPR var_4 "C1'" "C2'" "O2'" "HO2'" -176.175 20.000 1
CPR var_5 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
CPR var_6 "C2'" "C3'" "O3'" "HO3'" 63.288 20.000 1
CPR var_7 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
CPR var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
CPR var_9 "C3'" "C4'" "C5'" "O5'" -178.085 20.000 3
CPR var_10 "C4'" "C5'" "O5'" P -179.991 20.000 1
CPR var_11 "C5'" "O5'" P O3P -174.997 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
CPR chir_01 "C4'" "C5'" "O4'" "C3'" negativ
CPR chir_02 "C3'" "C4'" "O3'" "C2'" negativ
CPR chir_03 "C2'" "C3'" "O2'" "C1'" negativ
CPR chir_04 "C1'" "O4'" "C2'" N9 positiv
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
CPR plan-1 N9 0.020
CPR plan-1 "C1'" 0.020
CPR plan-1 C8 0.020
CPR plan-1 C4 0.020
CPR plan-1 N7 0.020
CPR plan-1 H8 0.020
CPR plan-1 C5 0.020
CPR plan-1 C6 0.020
CPR plan-1 N1 0.020
CPR plan-1 C2 0.020
CPR plan-1 N3 0.020
CPR plan-1 CL 0.020
CPR plan-1 HN1 0.020
CPR plan-1 H2 0.020
# ------------------------------------------------------
|
