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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
7RA 7RA '7-ALPHA-D-RIBOFURANOSYL-2-AMINOPURIN' non-polymer 35 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7RA
#
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
7RA O3P O OP -0.666 0.000 0.000 0.000
7RA P P P 0.000 -0.744 0.491 1.223
7RA O1P O OP -0.666 -0.793 2.003 1.207
7RA O2P O OP -0.666 -0.028 0.024 2.471
7RA "O5'" O O2 0.000 -2.243 -0.094 1.211
7RA "C5'" C CH2 0.000 -2.863 0.381 0.016
7RA "H5'1" H H 0.000 -2.300 0.027 -0.850
7RA "H5'2" H H 0.000 -2.872 1.473 0.020
7RA "C4'" C CH1 0.000 -4.299 -0.143 -0.058
7RA "H4'" H H 0.000 -4.304 -1.242 -0.074
7RA "C3'" C CH1 0.000 -5.014 0.416 -1.313
7RA "H3'" H H 0.000 -4.718 1.457 -1.505
7RA "O3'" O OH1 0.000 -4.770 -0.406 -2.455
7RA "HO'3" H H 0.000 -5.226 -0.034 -3.222
7RA "C2'" C CH1 0.000 -6.501 0.332 -0.868
7RA "H2'" H H 0.000 -7.105 1.097 -1.375
7RA "O2'" O OH1 0.000 -7.030 -0.973 -1.107
7RA "HO'2" H H 0.000 -6.995 -1.166 -2.053
7RA "C1'" C CH1 0.000 -6.405 0.621 0.645
7RA "H1'" H H 0.000 -6.642 1.676 0.839
7RA "O4'" O O2 0.000 -5.063 0.342 1.057
7RA N7 N NR5 0.000 -7.339 -0.239 1.374
7RA C5 C CR56 0.000 -8.651 0.054 1.689
7RA C8 C CR15 0.000 -7.078 -1.470 1.868
7RA H8 H H 0.000 -6.127 -1.983 1.783
7RA N9 N NRD5 0.000 -8.135 -1.953 2.461
7RA C4 C CR56 0.000 -9.143 -1.064 2.388
7RA N3 N NRD6 0.000 -10.405 -1.045 2.820
7RA C2 C CR6 0.000 -11.176 0.001 2.584
7RA N10 N NH2 0.000 -12.483 -0.013 3.044
7RA H102 H H 0.000 -12.844 -0.816 3.550
7RA H101 H H 0.000 -13.097 0.780 2.880
7RA N1 N NRD6 0.000 -10.738 1.069 1.929
7RA C6 C CR16 0.000 -9.497 1.130 1.472
7RA H6 H H 0.000 -9.150 2.006 0.938
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
7RA O3P n/a P START
7RA P O3P "O5'" .
7RA O1P P . .
7RA O2P P . .
7RA "O5'" P "C5'" .
7RA "C5'" "O5'" "C4'" .
7RA "H5'1" "C5'" . .
7RA "H5'2" "C5'" . .
7RA "C4'" "C5'" "C3'" .
7RA "H4'" "C4'" . .
7RA "C3'" "C4'" "C2'" .
7RA "H3'" "C3'" . .
7RA "O3'" "C3'" "HO'3" .
7RA "HO'3" "O3'" . .
7RA "C2'" "C3'" "C1'" .
7RA "H2'" "C2'" . .
7RA "O2'" "C2'" "HO'2" .
7RA "HO'2" "O2'" . .
7RA "C1'" "C2'" N7 .
7RA "H1'" "C1'" . .
7RA "O4'" "C1'" . .
7RA N7 "C1'" C8 .
7RA C5 N7 . .
7RA C8 N7 N9 .
7RA H8 C8 . .
7RA N9 C8 C4 .
7RA C4 N9 N3 .
7RA N3 C4 C2 .
7RA C2 N3 N1 .
7RA N10 C2 H101 .
7RA H102 N10 . .
7RA H101 N10 . .
7RA N1 C2 C6 .
7RA C6 N1 H6 .
7RA H6 C6 . END
7RA C4 C5 . ADD
7RA C5 C6 . ADD
7RA "C4'" "O4'" . 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
7RA C4 C5 double 1.490 0.020
7RA N3 C4 single 1.355 0.020
7RA C4 N9 single 1.350 0.020
7RA C5 C6 single 1.390 0.020
7RA C5 N7 single 1.337 0.020
7RA C6 N1 double 1.337 0.020
7RA H6 C6 single 1.083 0.020
7RA N1 C2 single 1.350 0.020
7RA C2 N3 double 1.350 0.020
7RA N10 C2 single 1.355 0.020
7RA N9 C8 double 1.350 0.020
7RA C8 N7 single 1.337 0.020
7RA H8 C8 single 1.083 0.020
7RA N7 "C1'" single 1.485 0.020
7RA H101 N10 single 1.010 0.020
7RA H102 N10 single 1.010 0.020
7RA O1P P deloc 1.510 0.020
7RA O2P P deloc 1.510 0.020
7RA P O3P deloc 1.510 0.020
7RA "O5'" P single 1.610 0.020
7RA "C5'" "O5'" single 1.426 0.020
7RA "C4'" "C5'" single 1.524 0.020
7RA "H5'1" "C5'" single 1.092 0.020
7RA "H5'2" "C5'" single 1.092 0.020
7RA "C4'" "O4'" single 1.426 0.020
7RA "C3'" "C4'" single 1.524 0.020
7RA "H4'" "C4'" single 1.099 0.020
7RA "O4'" "C1'" single 1.426 0.020
7RA "O3'" "C3'" single 1.432 0.020
7RA "C2'" "C3'" single 1.524 0.020
7RA "H3'" "C3'" single 1.099 0.020
7RA "HO'3" "O3'" single 0.967 0.020
7RA "O2'" "C2'" single 1.432 0.020
7RA "C1'" "C2'" single 1.524 0.020
7RA "H2'" "C2'" single 1.099 0.020
7RA "HO'2" "O2'" single 0.967 0.020
7RA "H1'" "C1'" single 1.099 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
7RA O3P P O1P 119.900 3.000
7RA O3P P O2P 119.900 3.000
7RA O3P P "O5'" 108.200 3.000
7RA O1P P O2P 119.900 3.000
7RA O1P P "O5'" 108.200 3.000
7RA O2P P "O5'" 108.200 3.000
7RA P "O5'" "C5'" 120.500 3.000
7RA "O5'" "C5'" "H5'1" 109.470 3.000
7RA "O5'" "C5'" "H5'2" 109.470 3.000
7RA "O5'" "C5'" "C4'" 109.470 3.000
7RA "H5'1" "C5'" "H5'2" 107.900 3.000
7RA "H5'1" "C5'" "C4'" 109.470 3.000
7RA "H5'2" "C5'" "C4'" 109.470 3.000
7RA "C5'" "C4'" "H4'" 108.340 3.000
7RA "C5'" "C4'" "C3'" 111.000 3.000
7RA "C5'" "C4'" "O4'" 109.470 3.000
7RA "H4'" "C4'" "C3'" 108.340 3.000
7RA "H4'" "C4'" "O4'" 109.470 3.000
7RA "C3'" "C4'" "O4'" 109.470 3.000
7RA "C4'" "C3'" "H3'" 108.340 3.000
7RA "C4'" "C3'" "O3'" 109.470 3.000
7RA "C4'" "C3'" "C2'" 111.000 3.000
7RA "H3'" "C3'" "O3'" 109.470 3.000
7RA "H3'" "C3'" "C2'" 108.340 3.000
7RA "O3'" "C3'" "C2'" 109.470 3.000
7RA "C3'" "O3'" "HO'3" 109.470 3.000
7RA "C3'" "C2'" "H2'" 108.340 3.000
7RA "C3'" "C2'" "O2'" 109.470 3.000
7RA "C3'" "C2'" "C1'" 111.000 3.000
7RA "H2'" "C2'" "O2'" 109.470 3.000
7RA "H2'" "C2'" "C1'" 108.340 3.000
7RA "O2'" "C2'" "C1'" 109.470 3.000
7RA "C2'" "O2'" "HO'2" 109.470 3.000
7RA "C2'" "C1'" "H1'" 108.340 3.000
7RA "C2'" "C1'" "O4'" 109.470 3.000
7RA "C2'" "C1'" N7 109.470 3.000
7RA "H1'" "C1'" "O4'" 109.470 3.000
7RA "H1'" "C1'" N7 109.470 3.000
7RA "O4'" "C1'" N7 109.470 3.000
7RA "C1'" "O4'" "C4'" 111.800 3.000
7RA "C1'" N7 C5 126.000 3.000
7RA "C1'" N7 C8 126.000 3.000
7RA C5 N7 C8 108.000 3.000
7RA N7 C5 C4 108.000 3.000
7RA N7 C5 C6 132.000 3.000
7RA C4 C5 C6 120.000 3.000
7RA N7 C8 H8 126.000 3.000
7RA N7 C8 N9 108.000 3.000
7RA H8 C8 N9 126.000 3.000
7RA C8 N9 C4 108.000 3.000
7RA N9 C4 N3 120.000 3.000
7RA N9 C4 C5 108.000 3.000
7RA N3 C4 C5 120.000 3.000
7RA C4 N3 C2 120.000 3.000
7RA N3 C2 N10 120.000 3.000
7RA N3 C2 N1 120.000 3.000
7RA N10 C2 N1 120.000 3.000
7RA C2 N10 H102 120.000 3.000
7RA C2 N10 H101 120.000 3.000
7RA H102 N10 H101 120.000 3.000
7RA C2 N1 C6 120.000 3.000
7RA N1 C6 H6 120.000 3.000
7RA N1 C6 C5 120.000 3.000
7RA H6 C6 C5 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
7RA var_1 O3P P "O5'" "C5'" -59.938 20.000 1
7RA var_2 P "O5'" "C5'" "C4'" 179.969 20.000 1
7RA var_3 "O5'" "C5'" "C4'" "C3'" 177.255 20.000 3
7RA var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
7RA var_5 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
7RA var_6 "C4'" "C3'" "O3'" "HO'3" -179.964 20.000 1
7RA var_7 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
7RA var_8 "C3'" "C2'" "O2'" "HO'2" -61.417 20.000 1
7RA var_9 "C3'" "C2'" "C1'" N7 -150.000 20.000 3
7RA var_10 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
7RA var_11 "C2'" "C1'" N7 C8 89.851 20.000 1
7RA CONST_1 "C1'" N7 C5 C4 180.000 0.000 0
7RA CONST_2 N7 C5 C6 N1 180.000 0.000 0
7RA CONST_3 "C1'" N7 C8 N9 180.000 0.000 0
7RA CONST_4 N7 C8 N9 C4 0.000 0.000 0
7RA CONST_5 C8 N9 C4 N3 180.000 0.000 0
7RA CONST_6 N9 C4 C5 N7 0.000 0.000 0
7RA CONST_7 N9 C4 N3 C2 180.000 0.000 0
7RA CONST_8 C4 N3 C2 N1 0.000 0.000 0
7RA CONST_9 N3 C2 N10 H101 179.722 0.000 0
7RA CONST_10 N3 C2 N1 C6 0.000 0.000 0
7RA CONST_11 C2 N1 C6 C5 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
7RA chir_01 "C4'" "C5'" "O4'" "C3'" negativ
7RA chir_02 "C3'" "C4'" "O3'" "C2'" negativ
7RA chir_03 "C2'" "C3'" "O2'" "C1'" negativ
7RA chir_04 "C1'" N7 "O4'" "C2'" 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
7RA plan-1 C4 0.020
7RA plan-1 C5 0.020
7RA plan-1 N3 0.020
7RA plan-1 N9 0.020
7RA plan-1 C8 0.020
7RA plan-1 N7 0.020
7RA plan-1 C6 0.020
7RA plan-1 N1 0.020
7RA plan-1 H6 0.020
7RA plan-1 C2 0.020
7RA plan-1 N10 0.020
7RA plan-1 H8 0.020
7RA plan-1 "C1'" 0.020
7RA plan-1 H102 0.020
7RA plan-1 H101 0.020
7RA plan-2 N10 0.020
7RA plan-2 C2 0.020
7RA plan-2 H101 0.020
7RA plan-2 H102 0.020
# ------------------------------------------------------
|
