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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
2AR 2AR '2'-DEOXYARISTEROMYCIN-5'-PHOSPHATE ' DNA 36 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AR
#
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
2AR OP3 O OP -0.666 0.000 0.000 0.000
2AR P P P 0.000 -0.420 -0.668 -1.291
2AR OP1 O OP -0.666 -0.229 -2.164 -1.169
2AR OP2 O OP -0.666 0.426 -0.143 -2.430
2AR "O5'" O O2 0.000 -1.970 -0.348 -1.580
2AR "C5'" C CH2 0.000 -2.714 -0.865 -0.477
2AR "H5'" H H 0.000 -2.382 -0.380 0.443
2AR "H5''" H H 0.000 -2.548 -1.942 -0.400
2AR "C4'" C CH1 0.000 -4.204 -0.592 -0.690
2AR "H4'" H H 0.000 -4.566 -1.099 -1.596
2AR "C3'" C CH1 0.000 -4.477 0.929 -0.768
2AR "H3'" H H 0.000 -3.839 1.471 -0.055
2AR "C2'" C CH2 0.000 -5.961 1.067 -0.375
2AR "H2''" H H 0.000 -6.597 1.102 -1.262
2AR "H2'" H H 0.000 -6.123 1.967 0.222
2AR "C1'" C CH1 0.000 -6.313 -0.175 0.461
2AR "H1'" H H 0.000 -7.111 -0.747 -0.032
2AR "CX'" C CH2 0.000 -5.029 -1.027 0.547
2AR "HX'2" H H 0.000 -5.242 -2.096 0.487
2AR "HX'1" H H 0.000 -4.460 -0.820 1.456
2AR N9 N NR5 0.000 -6.738 0.225 1.804
2AR C8 C CR15 0.000 -6.012 0.956 2.696
2AR H8 H H 0.000 -5.014 1.337 2.520
2AR N7 N NRD5 0.000 -6.695 1.129 3.789
2AR C5 C CR56 0.000 -7.902 0.527 3.668
2AR C4 C CR56 0.000 -7.942 -0.064 2.395
2AR C6 C CR6 0.000 -9.021 0.378 4.505
2AR N6 N NH2 0.000 -9.036 0.934 5.771
2AR H62 H H 0.000 -8.236 1.456 6.115
2AR H61 H H 0.000 -9.848 0.827 6.372
2AR N1 N NRD6 0.000 -10.065 -0.305 4.049
2AR C2 C CR16 0.000 -10.059 -0.838 2.842
2AR H2 H H 0.000 -10.933 -1.386 2.510
2AR N3 N NRD6 0.000 -9.032 -0.730 2.027
2AR "O3'" O OH1 0.000 -4.264 1.412 -2.095
2AR "HO3'" H H 0.000 -4.506 2.348 -2.095
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
2AR OP3 n/a P START
2AR P OP3 "O5'" .
2AR OP1 P . .
2AR OP2 P . .
2AR "O5'" P "C5'" .
2AR "C5'" "O5'" "C4'" .
2AR "H5'" "C5'" . .
2AR "H5''" "C5'" . .
2AR "C4'" "C5'" "C3'" .
2AR "H4'" "C4'" . .
2AR "C3'" "C4'" "O3'" .
2AR "H3'" "C3'" . .
2AR "C2'" "C3'" "C1'" .
2AR "H2''" "C2'" . .
2AR "H2'" "C2'" . .
2AR "C1'" "C2'" N9 .
2AR "H1'" "C1'" . .
2AR "CX'" "C1'" "HX'1" .
2AR "HX'2" "CX'" . .
2AR "HX'1" "CX'" . .
2AR N9 "C1'" C8 .
2AR C8 N9 N7 .
2AR H8 C8 . .
2AR N7 C8 C5 .
2AR C5 N7 C6 .
2AR C4 C5 . .
2AR C6 C5 N1 .
2AR N6 C6 H61 .
2AR H62 N6 . .
2AR H61 N6 . .
2AR N1 C6 C2 .
2AR C2 N1 N3 .
2AR H2 C2 . .
2AR N3 C2 . .
2AR "O3'" "C3'" . END
2AR "HO3'" "O3'" . .
2AR "C4'" "CX'" . ADD
2AR N9 C4 . ADD
2AR C4 N3 . 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
2AR OP1 P deloc 1.510 0.020
2AR OP2 P deloc 1.510 0.020
2AR P OP3 deloc 1.510 0.020
2AR "O5'" P single 1.610 0.020
2AR "C5'" "O5'" single 1.426 0.020
2AR "C4'" "C5'" single 1.524 0.020
2AR "H5'" "C5'" single 1.092 0.020
2AR "H5''" "C5'" single 1.092 0.020
2AR "C4'" "CX'" single 1.524 0.020
2AR "C3'" "C4'" single 1.524 0.020
2AR "H4'" "C4'" single 1.099 0.020
2AR "CX'" "C1'" single 1.524 0.020
2AR "HX'1" "CX'" single 1.092 0.020
2AR "HX'2" "CX'" single 1.092 0.020
2AR N9 "C1'" single 1.485 0.020
2AR "C1'" "C2'" single 1.524 0.020
2AR "H1'" "C1'" single 1.099 0.020
2AR N9 C4 single 1.337 0.020
2AR C8 N9 single 1.337 0.020
2AR C4 N3 single 1.355 0.020
2AR C4 C5 double 1.490 0.020
2AR N3 C2 double 1.337 0.020
2AR C2 N1 single 1.337 0.020
2AR H2 C2 single 1.083 0.020
2AR N1 C6 double 1.350 0.020
2AR N6 C6 single 1.355 0.020
2AR C6 C5 single 1.490 0.020
2AR H61 N6 single 1.010 0.020
2AR H62 N6 single 1.010 0.020
2AR C5 N7 single 1.350 0.020
2AR N7 C8 double 1.350 0.020
2AR H8 C8 single 1.083 0.020
2AR "C2'" "C3'" single 1.524 0.020
2AR "H2''" "C2'" single 1.092 0.020
2AR "H2'" "C2'" single 1.092 0.020
2AR "O3'" "C3'" single 1.432 0.020
2AR "H3'" "C3'" single 1.099 0.020
2AR "HO3'" "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
2AR OP3 P OP1 119.900 3.000
2AR OP3 P OP2 119.900 3.000
2AR OP3 P "O5'" 108.200 3.000
2AR OP1 P OP2 119.900 3.000
2AR OP1 P "O5'" 108.200 3.000
2AR OP2 P "O5'" 108.200 3.000
2AR P "O5'" "C5'" 120.500 3.000
2AR "O5'" "C5'" "H5'" 109.470 3.000
2AR "O5'" "C5'" "H5''" 109.470 3.000
2AR "O5'" "C5'" "C4'" 109.470 3.000
2AR "H5'" "C5'" "H5''" 107.900 3.000
2AR "H5'" "C5'" "C4'" 109.470 3.000
2AR "H5''" "C5'" "C4'" 109.470 3.000
2AR "C5'" "C4'" "H4'" 108.340 3.000
2AR "C5'" "C4'" "C3'" 111.000 3.000
2AR "C5'" "C4'" "CX'" 109.470 3.000
2AR "H4'" "C4'" "C3'" 108.340 3.000
2AR "H4'" "C4'" "CX'" 108.340 3.000
2AR "C3'" "C4'" "CX'" 111.000 3.000
2AR "C4'" "C3'" "H3'" 108.340 3.000
2AR "C4'" "C3'" "C2'" 111.000 3.000
2AR "C4'" "C3'" "O3'" 109.470 3.000
2AR "H3'" "C3'" "C2'" 108.340 3.000
2AR "H3'" "C3'" "O3'" 109.470 3.000
2AR "C2'" "C3'" "O3'" 109.470 3.000
2AR "C3'" "C2'" "H2''" 109.470 3.000
2AR "C3'" "C2'" "H2'" 109.470 3.000
2AR "C3'" "C2'" "C1'" 111.000 3.000
2AR "H2''" "C2'" "H2'" 107.900 3.000
2AR "H2''" "C2'" "C1'" 109.470 3.000
2AR "H2'" "C2'" "C1'" 109.470 3.000
2AR "C2'" "C1'" "H1'" 108.340 3.000
2AR "C2'" "C1'" "CX'" 109.470 3.000
2AR "C2'" "C1'" N9 109.470 3.000
2AR "H1'" "C1'" "CX'" 108.340 3.000
2AR "H1'" "C1'" N9 109.470 3.000
2AR "CX'" "C1'" N9 109.470 3.000
2AR "C1'" "CX'" "HX'2" 109.470 3.000
2AR "C1'" "CX'" "HX'1" 109.470 3.000
2AR "C1'" "CX'" "C4'" 111.000 3.000
2AR "HX'2" "CX'" "HX'1" 107.900 3.000
2AR "HX'2" "CX'" "C4'" 109.470 3.000
2AR "HX'1" "CX'" "C4'" 109.470 3.000
2AR "C1'" N9 C8 126.000 3.000
2AR "C1'" N9 C4 126.000 3.000
2AR C8 N9 C4 108.000 3.000
2AR N9 C8 H8 126.000 3.000
2AR N9 C8 N7 108.000 3.000
2AR H8 C8 N7 126.000 3.000
2AR C8 N7 C5 108.000 3.000
2AR N7 C5 C4 108.000 3.000
2AR N7 C5 C6 132.000 3.000
2AR C4 C5 C6 120.000 3.000
2AR C5 C4 N9 108.000 3.000
2AR C5 C4 N3 120.000 3.000
2AR N9 C4 N3 132.000 3.000
2AR C5 C6 N6 120.000 3.000
2AR C5 C6 N1 120.000 3.000
2AR N6 C6 N1 120.000 3.000
2AR C6 N6 H62 120.000 3.000
2AR C6 N6 H61 120.000 3.000
2AR H62 N6 H61 120.000 3.000
2AR C6 N1 C2 120.000 3.000
2AR N1 C2 H2 120.000 3.000
2AR N1 C2 N3 120.000 3.000
2AR H2 C2 N3 120.000 3.000
2AR C2 N3 C4 120.000 3.000
2AR "C3'" "O3'" "HO3'" 109.470 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
2AR var_1 OP3 P "O5'" "C5'" -59.964 20.000 1
2AR var_2 P "O5'" "C5'" "C4'" 179.992 20.000 1
2AR var_3 "O5'" "C5'" "C4'" "C3'" -61.409 20.000 3
2AR var_4 "C5'" "C4'" "CX'" "C1'" 150.000 20.000 3
2AR var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
2AR var_6 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
2AR var_7 "C3'" "C2'" "C1'" N9 120.000 20.000 3
2AR var_8 "C2'" "C1'" "CX'" "C4'" -30.000 20.000 3
2AR var_9 "C2'" "C1'" N9 C8 -57.855 20.000 1
2AR CONST_1 "C1'" N9 C4 C5 180.000 0.000 0
2AR CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
2AR CONST_3 N9 C8 N7 C5 0.000 0.000 0
2AR CONST_4 C8 N7 C5 C6 180.000 0.000 0
2AR CONST_5 N7 C5 C4 N9 0.000 0.000 0
2AR CONST_6 C5 C4 N3 C2 0.000 0.000 0
2AR CONST_7 N7 C5 C6 N1 180.000 0.000 0
2AR CONST_8 C5 C6 N6 H61 179.771 0.000 0
2AR CONST_9 C5 C6 N1 C2 0.000 0.000 0
2AR CONST_10 C6 N1 C2 N3 0.000 0.000 0
2AR CONST_11 N1 C2 N3 C4 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
2AR chir_01 "C4'" "C5'" "CX'" "C3'" negativ
2AR chir_02 "C1'" "CX'" N9 "C2'" negativ
2AR chir_03 "C3'" "C4'" "C2'" "O3'" 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
2AR plan-1 N9 0.020
2AR plan-1 "C1'" 0.020
2AR plan-1 C4 0.020
2AR plan-1 C8 0.020
2AR plan-1 N7 0.020
2AR plan-1 N3 0.020
2AR plan-1 C5 0.020
2AR plan-1 C2 0.020
2AR plan-1 N1 0.020
2AR plan-1 C6 0.020
2AR plan-1 H2 0.020
2AR plan-1 N6 0.020
2AR plan-1 H8 0.020
2AR plan-1 H62 0.020
2AR plan-1 H61 0.020
2AR plan-2 N6 0.020
2AR plan-2 C6 0.020
2AR plan-2 H61 0.020
2AR plan-2 H62 0.020
# ------------------------------------------------------
|
