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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
CCC CCC '. ' RNA 34 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCC
#
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
CCC OP3 O OP -0.666 0.000 0.000 0.000
CCC P P P 0.000 -0.605 -0.180 1.375
CCC OP1 O OP -0.666 -0.740 1.170 2.046
CCC OP2 O OP -0.666 0.293 -1.069 2.208
CCC "O5'" O O2 0.000 -2.058 -0.859 1.238
CCC "C5'" C CH2 0.000 -2.853 0.024 0.446
CCC "H5'" H H 0.000 -2.389 0.150 -0.535
CCC "H5''" H H 0.000 -2.923 0.994 0.942
CCC "C4'" C CH1 0.000 -4.255 -0.566 0.276
CCC "H4'" H H 0.000 -4.202 -1.538 -0.234
CCC "C3'" C CH1 0.000 -5.159 0.406 -0.512
CCC "H3'" H H 0.000 -4.791 1.439 -0.439
CCC "C2'" C CH1 0.000 -6.544 0.259 0.156
CCC "H2'" H H 0.000 -6.899 1.215 0.566
CCC "O2'" O O2 0.000 -7.477 -0.284 -0.809
CCC PC P P 0.000 -6.809 0.115 -2.244
CCC O2C O OP -0.500 -7.144 1.512 -2.612
CCC O1C O OP -0.500 -7.201 -0.853 -3.298
CCC "C1'" C CH1 0.000 -6.311 -0.784 1.271
CCC "H1'" H H 0.000 -6.576 -1.789 0.916
CCC "O4'" O O2 0.000 -4.899 -0.708 1.560
CCC N1 N NR6 0.000 -7.094 -0.441 2.462
CCC C6 C CR16 0.000 -8.006 -1.328 2.952
CCC H6 H H 0.000 -8.158 -2.282 2.464
CCC C5 C CR16 0.000 -8.718 -1.002 4.056
CCC H5 H H 0.000 -9.441 -1.695 4.468
CCC C4 C CR6 0.000 -8.505 0.254 4.661
CCC N4 N NH2 0.000 -9.220 0.613 5.780
CCC H42 H H 0.000 -9.907 -0.020 6.174
CCC H41 H H 0.000 -9.066 1.513 6.219
CCC N3 N NRD6 0.000 -7.608 1.084 4.147
CCC C2 C CR6 0.000 -6.910 0.748 3.064
CCC O2 O O 0.000 -6.090 1.529 2.611
CCC "O3'" O O2 0.000 -5.226 -0.028 -1.882
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
CCC OP3 n/a P START
CCC P OP3 "O5'" .
CCC OP1 P . .
CCC OP2 P . .
CCC "O5'" P "C5'" .
CCC "C5'" "O5'" "C4'" .
CCC "H5'" "C5'" . .
CCC "H5''" "C5'" . .
CCC "C4'" "C5'" "C3'" .
CCC "H4'" "C4'" . .
CCC "C3'" "C4'" "O3'" .
CCC "H3'" "C3'" . .
CCC "C2'" "C3'" "C1'" .
CCC "H2'" "C2'" . .
CCC "O2'" "C2'" PC .
CCC PC "O2'" O1C .
CCC O2C PC . .
CCC O1C PC . .
CCC "C1'" "C2'" N1 .
CCC "H1'" "C1'" . .
CCC "O4'" "C1'" . .
CCC N1 "C1'" C6 .
CCC C6 N1 C5 .
CCC H6 C6 . .
CCC C5 C6 C4 .
CCC H5 C5 . .
CCC C4 C5 N3 .
CCC N4 C4 H41 .
CCC H42 N4 . .
CCC H41 N4 . .
CCC N3 C4 C2 .
CCC C2 N3 O2 .
CCC O2 C2 . .
CCC "O3'" "C3'" . END
CCC PC "O3'" . ADD
CCC "C4'" "O4'" . ADD
CCC 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
CCC O1C PC deloc 1.510 0.020
CCC O2C PC deloc 1.510 0.020
CCC PC "O3'" single 1.610 0.020
CCC PC "O2'" single 1.610 0.020
CCC OP1 P deloc 1.510 0.020
CCC OP2 P deloc 1.510 0.020
CCC P OP3 deloc 1.510 0.020
CCC "O5'" P single 1.610 0.020
CCC "C5'" "O5'" single 1.426 0.020
CCC "C4'" "C5'" single 1.524 0.020
CCC "H5'" "C5'" single 1.092 0.020
CCC "H5''" "C5'" single 1.092 0.020
CCC "C4'" "O4'" single 1.426 0.020
CCC "C3'" "C4'" single 1.524 0.020
CCC "H4'" "C4'" single 1.099 0.020
CCC "O4'" "C1'" single 1.426 0.020
CCC "O3'" "C3'" single 1.426 0.020
CCC "C2'" "C3'" single 1.524 0.020
CCC "H3'" "C3'" single 1.099 0.020
CCC "O2'" "C2'" single 1.426 0.020
CCC "C1'" "C2'" single 1.524 0.020
CCC "H2'" "C2'" single 1.099 0.020
CCC N1 "C1'" single 1.465 0.020
CCC "H1'" "C1'" single 1.099 0.020
CCC N1 C2 single 1.410 0.020
CCC C6 N1 single 1.337 0.020
CCC O2 C2 double 1.250 0.020
CCC C2 N3 single 1.350 0.020
CCC N3 C4 double 1.350 0.020
CCC N4 C4 single 1.355 0.020
CCC C4 C5 single 1.390 0.020
CCC H41 N4 single 1.010 0.020
CCC H42 N4 single 1.010 0.020
CCC C5 C6 double 1.390 0.020
CCC H5 C5 single 1.083 0.020
CCC H6 C6 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
CCC OP3 P OP1 119.900 3.000
CCC OP3 P OP2 119.900 3.000
CCC OP3 P "O5'" 108.200 3.000
CCC OP1 P OP2 119.900 3.000
CCC OP1 P "O5'" 108.200 3.000
CCC OP2 P "O5'" 108.200 3.000
CCC P "O5'" "C5'" 120.500 3.000
CCC "O5'" "C5'" "H5'" 109.470 3.000
CCC "O5'" "C5'" "H5''" 109.470 3.000
CCC "O5'" "C5'" "C4'" 109.470 3.000
CCC "H5'" "C5'" "H5''" 107.900 3.000
CCC "H5'" "C5'" "C4'" 109.470 3.000
CCC "H5''" "C5'" "C4'" 109.470 3.000
CCC "C5'" "C4'" "H4'" 108.340 3.000
CCC "C5'" "C4'" "C3'" 111.000 3.000
CCC "C5'" "C4'" "O4'" 109.470 3.000
CCC "H4'" "C4'" "C3'" 108.340 3.000
CCC "H4'" "C4'" "O4'" 109.470 3.000
CCC "C3'" "C4'" "O4'" 109.470 3.000
CCC "C4'" "C3'" "H3'" 108.340 3.000
CCC "C4'" "C3'" "C2'" 111.000 3.000
CCC "C4'" "C3'" "O3'" 109.470 3.000
CCC "H3'" "C3'" "C2'" 108.340 3.000
CCC "H3'" "C3'" "O3'" 109.470 3.000
CCC "C2'" "C3'" "O3'" 109.470 3.000
CCC "C3'" "C2'" "H2'" 108.340 3.000
CCC "C3'" "C2'" "O2'" 109.470 3.000
CCC "C3'" "C2'" "C1'" 111.000 3.000
CCC "H2'" "C2'" "O2'" 109.470 3.000
CCC "H2'" "C2'" "C1'" 108.340 3.000
CCC "O2'" "C2'" "C1'" 109.470 3.000
CCC "C2'" "O2'" PC 120.500 3.000
CCC "O2'" PC O2C 108.200 3.000
CCC "O2'" PC O1C 108.200 3.000
CCC "O2'" PC "O3'" 102.600 3.000
CCC O2C PC O1C 119.900 3.000
CCC O2C PC "O3'" 108.200 3.000
CCC O1C PC "O3'" 108.200 3.000
CCC "C2'" "C1'" "H1'" 108.340 3.000
CCC "C2'" "C1'" "O4'" 109.470 3.000
CCC "C2'" "C1'" N1 109.470 3.000
CCC "H1'" "C1'" "O4'" 109.470 3.000
CCC "H1'" "C1'" N1 109.470 3.000
CCC "O4'" "C1'" N1 109.470 3.000
CCC "C1'" "O4'" "C4'" 111.800 3.000
CCC "C1'" N1 C6 120.000 3.000
CCC "C1'" N1 C2 120.000 3.000
CCC C6 N1 C2 120.000 3.000
CCC N1 C6 H6 120.000 3.000
CCC N1 C6 C5 120.000 3.000
CCC H6 C6 C5 120.000 3.000
CCC C6 C5 H5 120.000 3.000
CCC C6 C5 C4 120.000 3.000
CCC H5 C5 C4 120.000 3.000
CCC C5 C4 N4 120.000 3.000
CCC C5 C4 N3 120.000 3.000
CCC N4 C4 N3 120.000 3.000
CCC C4 N4 H42 120.000 3.000
CCC C4 N4 H41 120.000 3.000
CCC H42 N4 H41 120.000 3.000
CCC C4 N3 C2 120.000 3.000
CCC N3 C2 O2 120.000 3.000
CCC N3 C2 N1 120.000 3.000
CCC O2 C2 N1 120.000 3.000
CCC "C3'" "O3'" PC 120.500 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
CCC var_1 OP3 P "O5'" "C5'" -60.000 20.000 1
CCC var_2 P "O5'" "C5'" "C4'" -179.988 20.000 1
CCC var_3 "O5'" "C5'" "C4'" "C3'" 176.911 20.000 3
CCC var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
CCC var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
CCC var_6 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
CCC var_7 "C3'" "C2'" "O2'" PC -30.000 20.000 1
CCC var_8 "C2'" "O2'" PC O1C 150.000 20.000 1
CCC var_9 "O2'" PC "O3'" "C3'" -30.000 20.000 1
CCC var_10 "C3'" "C2'" "C1'" N1 150.000 20.000 3
CCC var_11 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
CCC var_12 "C2'" "C1'" N1 C6 121.513 20.000 1
CCC CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
CCC CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
CCC CONST_3 N1 C6 C5 C4 0.000 0.000 0
CCC CONST_4 C6 C5 C4 N3 0.000 0.000 0
CCC CONST_5 C5 C4 N4 H41 179.702 0.000 0
CCC CONST_6 C5 C4 N3 C2 0.000 0.000 0
CCC CONST_7 C4 N3 C2 O2 180.000 0.000 0
CCC var_13 "C4'" "C3'" "O3'" PC 150.000 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
CCC chir_01 "C4'" "C5'" "O4'" "C3'" negativ
CCC chir_02 "C3'" "C4'" "O3'" "C2'" negativ
CCC chir_03 "C2'" "C3'" "O2'" "C1'" negativ
CCC chir_04 "C1'" "O4'" "C2'" N1 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
CCC plan-1 N1 0.020
CCC plan-1 "C1'" 0.020
CCC plan-1 C2 0.020
CCC plan-1 C6 0.020
CCC plan-1 N3 0.020
CCC plan-1 C4 0.020
CCC plan-1 C5 0.020
CCC plan-1 O2 0.020
CCC plan-1 N4 0.020
CCC plan-1 H5 0.020
CCC plan-1 H6 0.020
CCC plan-1 H42 0.020
CCC plan-1 H41 0.020
CCC plan-2 N4 0.020
CCC plan-2 C4 0.020
CCC plan-2 H41 0.020
CCC plan-2 H42 0.020
# ------------------------------------------------------
|
