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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
2EG 2EG '. ' DNA 41 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2EG
#
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
2EG OP3 O OP -0.666 0.000 0.000 0.000
2EG P P P 0.000 -1.048 -0.790 -0.753
2EG OP1 O OP -0.666 -0.653 -0.892 -2.210
2EG OP2 O OP -0.666 -1.155 -2.178 -0.161
2EG "O5'" O O2 0.000 -2.471 -0.045 -0.634
2EG "C5'" C CH2 0.000 -3.067 0.298 0.619
2EG "H5'" H H 0.000 -2.402 0.970 1.166
2EG "H5''" H H 0.000 -3.228 -0.610 1.205
2EG "C4'" C CH1 0.000 -4.407 0.992 0.372
2EG "H4'" H H 0.000 -4.274 1.875 -0.269
2EG "C3'" C CH1 0.000 -5.073 1.387 1.715
2EG "H3'" H H 0.000 -4.898 0.618 2.480
2EG "C2'" C CH2 0.000 -6.571 1.450 1.329
2EG "H2'" H H 0.000 -6.895 2.471 1.115
2EG "H2''" H H 0.000 -7.211 1.021 2.102
2EG "C1'" C CH1 0.000 -6.667 0.599 0.048
2EG "H1'" H H 0.000 -6.996 1.225 -0.793
2EG "O4'" O O2 0.000 -5.355 0.075 -0.215
2EG N9 N NR5 0.000 -7.612 -0.501 0.252
2EG C8 C CR15 0.000 -7.300 -1.771 0.643
2EG H8 H H 0.000 -6.300 -2.129 0.854
2EG N7 N NRD5 0.000 -8.384 -2.486 0.723
2EG C5 C CR56 0.000 -9.452 -1.723 0.386
2EG C4 C CR56 0.000 -8.969 -0.446 0.079
2EG C6 C CR6 0.000 -10.843 -1.961 0.292
2EG N1 N NR16 0.000 -11.643 -0.942 -0.091
2EG H1 H H 0.000 -12.670 -1.091 -0.168
2EG C2 C CR6 0.000 -11.113 0.281 -0.375
2EG N2 N NH1 0.000 -11.951 1.297 -0.761
2EG H21 H H 0.000 -12.946 1.133 -0.829
2EG C21 C CH2 0.000 -11.404 2.619 -1.073
2EG H211 H H 0.000 -10.694 2.533 -1.898
2EG H212 H H 0.000 -10.891 3.017 -0.194
2EG C22 C CH3 0.000 -12.541 3.561 -1.471
2EG H223 H H 0.000 -12.148 4.520 -1.698
2EG H222 H H 0.000 -13.041 3.177 -2.324
2EG H221 H H 0.000 -13.231 3.647 -0.671
2EG N3 N NRD6 0.000 -9.823 0.515 -0.293
2EG O6 O O 0.000 -11.307 -3.058 0.550
2EG "O3'" O OH1 0.000 -4.606 2.664 2.159
2EG HO1 H H 0.000 -4.994 2.955 2.996
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
2EG OP3 n/a P START
2EG P OP3 "O5'" .
2EG OP1 P . .
2EG OP2 P . .
2EG "O5'" P "C5'" .
2EG "C5'" "O5'" "C4'" .
2EG "H5'" "C5'" . .
2EG "H5''" "C5'" . .
2EG "C4'" "C5'" "C3'" .
2EG "H4'" "C4'" . .
2EG "C3'" "C4'" "O3'" .
2EG "H3'" "C3'" . .
2EG "C2'" "C3'" "C1'" .
2EG "H2'" "C2'" . .
2EG "H2''" "C2'" . .
2EG "C1'" "C2'" N9 .
2EG "H1'" "C1'" . .
2EG "O4'" "C1'" . .
2EG N9 "C1'" C8 .
2EG C8 N9 N7 .
2EG H8 C8 . .
2EG N7 C8 C5 .
2EG C5 N7 C6 .
2EG C4 C5 . .
2EG C6 C5 O6 .
2EG N1 C6 C2 .
2EG H1 N1 . .
2EG C2 N1 N3 .
2EG N2 C2 C21 .
2EG H21 N2 . .
2EG C21 N2 C22 .
2EG H211 C21 . .
2EG H212 C21 . .
2EG C22 C21 H221 .
2EG H223 C22 . .
2EG H222 C22 . .
2EG H221 C22 . .
2EG N3 C2 . .
2EG O6 C6 . .
2EG "O3'" "C3'" . END
2EG HO1 "O3'" . .
2EG "C4'" "O4'" . ADD
2EG N9 C4 . ADD
2EG 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
2EG P OP3 deloc 1.510 0.020
2EG OP1 P deloc 1.510 0.020
2EG OP2 P deloc 1.510 0.020
2EG "O5'" P single 1.610 0.020
2EG "C5'" "O5'" single 1.426 0.020
2EG "C4'" "C5'" single 1.524 0.020
2EG "H5'" "C5'" single 1.092 0.020
2EG "H5''" "C5'" single 1.092 0.020
2EG "C4'" "O4'" single 1.426 0.020
2EG "C3'" "C4'" single 1.524 0.020
2EG "H4'" "C4'" single 1.099 0.020
2EG "O4'" "C1'" single 1.426 0.020
2EG "O3'" "C3'" single 1.432 0.020
2EG "C2'" "C3'" single 1.524 0.020
2EG "H3'" "C3'" single 1.099 0.020
2EG "C1'" "C2'" single 1.524 0.020
2EG "H2'" "C2'" single 1.092 0.020
2EG "H2''" "C2'" single 1.092 0.020
2EG N9 "C1'" single 1.485 0.020
2EG "H1'" "C1'" single 1.099 0.020
2EG N9 C4 single 1.337 0.020
2EG C8 N9 single 1.337 0.020
2EG C4 N3 single 1.355 0.020
2EG C4 C5 double 1.490 0.020
2EG N3 C2 double 1.350 0.020
2EG N7 C8 double 1.350 0.020
2EG H8 C8 single 1.083 0.020
2EG C5 N7 single 1.350 0.020
2EG C6 C5 single 1.490 0.020
2EG O6 C6 double 1.250 0.020
2EG N1 C6 single 1.337 0.020
2EG C2 N1 single 1.337 0.020
2EG H1 N1 single 1.040 0.020
2EG N2 C2 single 1.350 0.020
2EG C21 N2 single 1.450 0.020
2EG H21 N2 single 1.010 0.020
2EG C22 C21 single 1.513 0.020
2EG H211 C21 single 1.092 0.020
2EG H212 C21 single 1.092 0.020
2EG H221 C22 single 1.059 0.020
2EG H222 C22 single 1.059 0.020
2EG H223 C22 single 1.059 0.020
2EG HO1 "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
2EG OP3 P OP1 119.900 3.000
2EG OP3 P OP2 119.900 3.000
2EG OP3 P "O5'" 108.200 3.000
2EG OP1 P OP2 119.900 3.000
2EG OP1 P "O5'" 108.200 3.000
2EG OP2 P "O5'" 108.200 3.000
2EG P "O5'" "C5'" 120.500 3.000
2EG "O5'" "C5'" "H5'" 109.470 3.000
2EG "O5'" "C5'" "H5''" 109.470 3.000
2EG "O5'" "C5'" "C4'" 109.470 3.000
2EG "H5'" "C5'" "H5''" 107.900 3.000
2EG "H5'" "C5'" "C4'" 109.470 3.000
2EG "H5''" "C5'" "C4'" 109.470 3.000
2EG "C5'" "C4'" "H4'" 108.340 3.000
2EG "C5'" "C4'" "C3'" 111.000 3.000
2EG "C5'" "C4'" "O4'" 109.470 3.000
2EG "H4'" "C4'" "C3'" 108.340 3.000
2EG "H4'" "C4'" "O4'" 109.470 3.000
2EG "C3'" "C4'" "O4'" 109.470 3.000
2EG "C4'" "C3'" "H3'" 108.340 3.000
2EG "C4'" "C3'" "C2'" 111.000 3.000
2EG "C4'" "C3'" "O3'" 109.470 3.000
2EG "H3'" "C3'" "C2'" 108.340 3.000
2EG "H3'" "C3'" "O3'" 109.470 3.000
2EG "C2'" "C3'" "O3'" 109.470 3.000
2EG "C3'" "C2'" "H2'" 109.470 3.000
2EG "C3'" "C2'" "H2''" 109.470 3.000
2EG "C3'" "C2'" "C1'" 111.000 3.000
2EG "H2'" "C2'" "H2''" 107.900 3.000
2EG "H2'" "C2'" "C1'" 109.470 3.000
2EG "H2''" "C2'" "C1'" 109.470 3.000
2EG "C2'" "C1'" "H1'" 108.340 3.000
2EG "C2'" "C1'" "O4'" 109.470 3.000
2EG "C2'" "C1'" N9 109.470 3.000
2EG "H1'" "C1'" "O4'" 109.470 3.000
2EG "H1'" "C1'" N9 109.470 3.000
2EG "O4'" "C1'" N9 109.470 3.000
2EG "C1'" "O4'" "C4'" 111.800 3.000
2EG "C1'" N9 C8 126.000 3.000
2EG "C1'" N9 C4 126.000 3.000
2EG C8 N9 C4 108.000 3.000
2EG N9 C8 H8 126.000 3.000
2EG N9 C8 N7 108.000 3.000
2EG H8 C8 N7 126.000 3.000
2EG C8 N7 C5 108.000 3.000
2EG N7 C5 C4 108.000 3.000
2EG N7 C5 C6 132.000 3.000
2EG C4 C5 C6 120.000 3.000
2EG C5 C4 N9 108.000 3.000
2EG C5 C4 N3 120.000 3.000
2EG N9 C4 N3 132.000 3.000
2EG C5 C6 N1 120.000 3.000
2EG C5 C6 O6 120.000 3.000
2EG N1 C6 O6 120.000 3.000
2EG C6 N1 H1 120.000 3.000
2EG C6 N1 C2 120.000 3.000
2EG H1 N1 C2 120.000 3.000
2EG N1 C2 N2 120.000 3.000
2EG N1 C2 N3 120.000 3.000
2EG N2 C2 N3 120.000 3.000
2EG C2 N2 H21 120.000 3.000
2EG C2 N2 C21 120.000 3.000
2EG H21 N2 C21 118.500 3.000
2EG N2 C21 H211 109.470 3.000
2EG N2 C21 H212 109.470 3.000
2EG N2 C21 C22 112.000 3.000
2EG H211 C21 H212 107.900 3.000
2EG H211 C21 C22 109.470 3.000
2EG H212 C21 C22 109.470 3.000
2EG C21 C22 H223 109.470 3.000
2EG C21 C22 H222 109.470 3.000
2EG C21 C22 H221 109.470 3.000
2EG H223 C22 H222 109.470 3.000
2EG H223 C22 H221 109.470 3.000
2EG H222 C22 H221 109.470 3.000
2EG C2 N3 C4 120.000 3.000
2EG "C3'" "O3'" HO1 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
2EG var_1 OP3 P "O5'" "C5'" -54.999 20.000 1
2EG var_2 P "O5'" "C5'" "C4'" 179.968 20.000 1
2EG var_3 "O5'" "C5'" "C4'" "C3'" -179.495 20.000 3
2EG var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
2EG var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
2EG var_6 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
2EG var_7 "C3'" "C2'" "C1'" N9 120.000 20.000 3
2EG var_8 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
2EG var_9 "C2'" "C1'" N9 C8 -94.614 20.000 1
2EG CONST_1 "C1'" N9 C4 C5 180.000 0.000 0
2EG CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
2EG CONST_3 N9 C8 N7 C5 0.000 0.000 0
2EG CONST_4 C8 N7 C5 C6 180.000 0.000 0
2EG CONST_5 N7 C5 C4 N9 0.000 0.000 0
2EG CONST_6 C5 C4 N3 C2 0.000 0.000 0
2EG CONST_7 N7 C5 C6 O6 0.000 0.000 0
2EG CONST_8 C5 C6 N1 C2 0.000 0.000 0
2EG CONST_9 C6 N1 C2 N3 0.000 0.000 0
2EG var_10 N1 C2 N2 C21 -179.964 20.000 1
2EG var_11 C2 N2 C21 C22 179.990 20.000 3
2EG var_12 N2 C21 C22 H221 60.018 20.000 3
2EG CONST_10 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
2EG chir_01 "C4'" "C5'" "O4'" "C3'" negativ
2EG chir_02 "C3'" "C4'" "O3'" "C2'" negativ
2EG chir_03 "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
2EG plan-1 N9 0.020
2EG plan-1 "C1'" 0.020
2EG plan-1 C4 0.020
2EG plan-1 C8 0.020
2EG plan-1 N7 0.020
2EG plan-1 N3 0.020
2EG plan-1 C5 0.020
2EG plan-1 C6 0.020
2EG plan-1 N1 0.020
2EG plan-1 C2 0.020
2EG plan-1 H8 0.020
2EG plan-1 O6 0.020
2EG plan-1 H1 0.020
2EG plan-1 N2 0.020
2EG plan-1 H21 0.020
2EG plan-2 N2 0.020
2EG plan-2 C2 0.020
2EG plan-2 C21 0.020
2EG plan-2 H21 0.020
# ------------------------------------------------------
|
