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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
CC5 CC5 'BETA-D-ERYTHROFURANOSYL-ADENOSINE ' non-polymer 28 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CC5
#
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
CC5 "O3'" O OH1 0.000 0.000 0.000 0.000
CC5 HB H H 0.000 0.749 -0.570 -0.223
CC5 "C3'" C CH1 0.000 -1.151 -0.807 0.262
CC5 "H3'" H H 0.000 -0.967 -1.474 1.116
CC5 "C2'" C CH1 0.000 -2.388 0.082 0.526
CC5 "H2'" H H 0.000 -2.820 -0.144 1.512
CC5 "O2'" O OH1 0.000 -2.039 1.465 0.439
CC5 HA H H 0.000 -1.377 1.673 1.113
CC5 "C4'" C CH2 0.000 -1.535 -1.624 -0.992
CC5 "H4'1" H H 0.000 -1.159 -2.648 -0.938
CC5 "H4'2" H H 0.000 -1.174 -1.152 -1.908
CC5 "O4'" O O2 0.000 -2.980 -1.639 -0.993
CC5 "C1'" C CH1 0.000 -3.375 -0.307 -0.596
CC5 "H1'" H H 0.000 -3.282 0.388 -1.443
CC5 N9 N NR5 0.000 -4.749 -0.312 -0.090
CC5 C8 C CR15 0.000 -5.423 -1.390 0.403
CC5 H8 H H 0.000 -5.020 -2.392 0.482
CC5 N7 N NRD5 0.000 -6.622 -1.037 0.764
CC5 C5 C CR56 0.000 -6.792 0.286 0.532
CC5 C6 C CR6 0.000 -7.851 1.193 0.709
CC5 N6 N NH2 0.000 -9.057 0.777 1.246
CC5 H6N2 H H 0.000 -9.194 -0.192 1.516
CC5 H6N1 H H 0.000 -9.818 1.436 1.376
CC5 N1 N NRD6 0.000 -7.666 2.460 0.352
CC5 C4 C CR56 0.000 -5.594 0.767 -0.024
CC5 N3 N NRD6 0.000 -5.503 2.051 -0.350
CC5 C2 C CR16 0.000 -6.520 2.866 -0.161
CC5 H2 H H 0.000 -6.411 3.908 -0.438
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
CC5 "O3'" n/a "C3'" START
CC5 HB "O3'" . .
CC5 "C3'" "O3'" "C4'" .
CC5 "H3'" "C3'" . .
CC5 "C2'" "C3'" "O2'" .
CC5 "H2'" "C2'" . .
CC5 "O2'" "C2'" HA .
CC5 HA "O2'" . .
CC5 "C4'" "C3'" "O4'" .
CC5 "H4'1" "C4'" . .
CC5 "H4'2" "C4'" . .
CC5 "O4'" "C4'" "C1'" .
CC5 "C1'" "O4'" N9 .
CC5 "H1'" "C1'" . .
CC5 N9 "C1'" C8 .
CC5 C8 N9 N7 .
CC5 H8 C8 . .
CC5 N7 C8 C5 .
CC5 C5 N7 C4 .
CC5 C6 C5 N1 .
CC5 N6 C6 H6N1 .
CC5 H6N2 N6 . .
CC5 H6N1 N6 . .
CC5 N1 C6 . .
CC5 C4 C5 N3 .
CC5 N3 C4 C2 .
CC5 C2 N3 H2 .
CC5 H2 C2 . END
CC5 N1 C2 . ADD
CC5 C4 N9 . ADD
CC5 "C1'" "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
CC5 N1 C2 double 1.337 0.020
CC5 N1 C6 single 1.350 0.020
CC5 C2 N3 single 1.337 0.020
CC5 H2 C2 single 1.083 0.020
CC5 N3 C4 double 1.355 0.020
CC5 C4 N9 single 1.337 0.020
CC5 C4 C5 single 1.490 0.020
CC5 C8 N9 single 1.337 0.020
CC5 N9 "C1'" single 1.485 0.020
CC5 N7 C8 double 1.350 0.020
CC5 H8 C8 single 1.083 0.020
CC5 C5 N7 single 1.350 0.020
CC5 C6 C5 double 1.490 0.020
CC5 N6 C6 single 1.355 0.020
CC5 H6N1 N6 single 1.010 0.020
CC5 H6N2 N6 single 1.010 0.020
CC5 "C1'" "C2'" single 1.524 0.020
CC5 "C1'" "O4'" single 1.426 0.020
CC5 "H1'" "C1'" single 1.099 0.020
CC5 "C2'" "C3'" single 1.524 0.020
CC5 "O2'" "C2'" single 1.432 0.020
CC5 "H2'" "C2'" single 1.099 0.020
CC5 "C4'" "C3'" single 1.524 0.020
CC5 "C3'" "O3'" single 1.432 0.020
CC5 "H3'" "C3'" single 1.099 0.020
CC5 "O4'" "C4'" single 1.426 0.020
CC5 "H4'1" "C4'" single 1.092 0.020
CC5 "H4'2" "C4'" single 1.092 0.020
CC5 HA "O2'" single 0.967 0.020
CC5 HB "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
CC5 HB "O3'" "C3'" 109.470 3.000
CC5 "O3'" "C3'" "H3'" 109.470 3.000
CC5 "O3'" "C3'" "C2'" 109.470 3.000
CC5 "O3'" "C3'" "C4'" 109.470 3.000
CC5 "H3'" "C3'" "C2'" 108.340 3.000
CC5 "H3'" "C3'" "C4'" 108.340 3.000
CC5 "C2'" "C3'" "C4'" 111.000 3.000
CC5 "C3'" "C2'" "H2'" 108.340 3.000
CC5 "C3'" "C2'" "O2'" 109.470 3.000
CC5 "C3'" "C2'" "C1'" 111.000 3.000
CC5 "H2'" "C2'" "O2'" 109.470 3.000
CC5 "H2'" "C2'" "C1'" 108.340 3.000
CC5 "O2'" "C2'" "C1'" 109.470 3.000
CC5 "C2'" "O2'" HA 109.470 3.000
CC5 "C3'" "C4'" "H4'1" 109.470 3.000
CC5 "C3'" "C4'" "H4'2" 109.470 3.000
CC5 "C3'" "C4'" "O4'" 109.470 3.000
CC5 "H4'1" "C4'" "H4'2" 107.900 3.000
CC5 "H4'1" "C4'" "O4'" 109.470 3.000
CC5 "H4'2" "C4'" "O4'" 109.470 3.000
CC5 "C4'" "O4'" "C1'" 111.800 3.000
CC5 "O4'" "C1'" "H1'" 109.470 3.000
CC5 "O4'" "C1'" N9 109.470 3.000
CC5 "O4'" "C1'" "C2'" 109.470 3.000
CC5 "H1'" "C1'" N9 109.470 3.000
CC5 "H1'" "C1'" "C2'" 108.340 3.000
CC5 N9 "C1'" "C2'" 109.470 3.000
CC5 "C1'" N9 C8 126.000 3.000
CC5 "C1'" N9 C4 126.000 3.000
CC5 C8 N9 C4 108.000 3.000
CC5 N9 C8 H8 126.000 3.000
CC5 N9 C8 N7 108.000 3.000
CC5 H8 C8 N7 126.000 3.000
CC5 C8 N7 C5 108.000 3.000
CC5 N7 C5 C6 132.000 3.000
CC5 N7 C5 C4 108.000 3.000
CC5 C6 C5 C4 120.000 3.000
CC5 C5 C6 N6 120.000 3.000
CC5 C5 C6 N1 120.000 3.000
CC5 N6 C6 N1 120.000 3.000
CC5 C6 N6 H6N2 120.000 3.000
CC5 C6 N6 H6N1 120.000 3.000
CC5 H6N2 N6 H6N1 120.000 3.000
CC5 C6 N1 C2 120.000 3.000
CC5 C5 C4 N3 120.000 3.000
CC5 C5 C4 N9 108.000 3.000
CC5 N3 C4 N9 132.000 3.000
CC5 C4 N3 C2 120.000 3.000
CC5 N3 C2 H2 120.000 3.000
CC5 N3 C2 N1 120.000 3.000
CC5 H2 C2 N1 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
CC5 var_1 HB "O3'" "C3'" "C4'" -61.430 20.000 1
CC5 var_2 "O3'" "C3'" "C2'" "O2'" 0.000 20.000 3
CC5 var_3 "C3'" "C2'" "O2'" HA -61.422 20.000 1
CC5 var_4 "O3'" "C3'" "C4'" "O4'" -150.000 20.000 3
CC5 var_5 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
CC5 var_6 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
CC5 var_7 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
CC5 var_8 "O4'" "C1'" N9 C8 22.074 20.000 1
CC5 CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
CC5 CONST_2 N9 C8 N7 C5 0.000 0.000 0
CC5 CONST_3 C8 N7 C5 C4 0.000 0.000 0
CC5 CONST_4 N7 C5 C6 N1 180.000 0.000 0
CC5 CONST_5 C5 C6 N6 H6N1 179.713 0.000 0
CC5 CONST_6 C5 C6 N1 C2 0.000 0.000 0
CC5 CONST_7 C6 N1 C2 N3 0.000 0.000 0
CC5 CONST_8 N7 C5 C4 N3 180.000 0.000 0
CC5 CONST_9 C5 C4 N9 "C1'" 180.000 0.000 0
CC5 CONST_10 C5 C4 N3 C2 0.000 0.000 0
CC5 CONST_11 C4 N3 C2 N1 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
CC5 chir_01 "C1'" N9 "C2'" "O4'" negativ
CC5 chir_02 "C2'" "C1'" "C3'" "O2'" negativ
CC5 chir_03 "C3'" "C2'" "C4'" "O3'" 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
CC5 plan-1 N1 0.020
CC5 plan-1 C2 0.020
CC5 plan-1 C6 0.020
CC5 plan-1 N3 0.020
CC5 plan-1 H2 0.020
CC5 plan-1 C4 0.020
CC5 plan-1 N9 0.020
CC5 plan-1 C5 0.020
CC5 plan-1 C8 0.020
CC5 plan-1 N7 0.020
CC5 plan-1 "C1'" 0.020
CC5 plan-1 H8 0.020
CC5 plan-1 N6 0.020
CC5 plan-1 H6N2 0.020
CC5 plan-1 H6N1 0.020
CC5 plan-2 N6 0.020
CC5 plan-2 C6 0.020
CC5 plan-2 H6N1 0.020
CC5 plan-2 H6N2 0.020
# ------------------------------------------------------
|
