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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
GNG GNG '2'-DEOXY-GUANOSINE ' non-polymer 32 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GNG
#
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
GNG O6 O O 0.000 0.000 0.000 0.000
GNG C6 C CR6 0.000 -0.920 0.230 -0.770
GNG C5 C CR56 0.000 -2.312 0.023 -0.358
GNG N7 N NRD5 0.000 -2.911 -0.404 0.778
GNG C8 C CR15 0.000 -4.201 -0.402 0.607
GNG H8 H H 0.000 -4.931 -0.696 1.351
GNG N1 N NRD6 0.000 -0.678 0.677 -2.011
GNG C2 C CR6 0.000 -1.658 0.930 -2.851
GNG N2 N NH2 0.000 -1.350 1.386 -4.105
GNG HN22 H H 0.000 -2.087 1.588 -4.770
GNG HN21 H H 0.000 -0.384 1.523 -4.375
GNG N3 N NR16 0.000 -2.966 0.761 -2.520
GNG HN3 H H 0.000 -3.707 0.982 -3.215
GNG C4 C CR56 0.000 -3.315 0.301 -1.276
GNG N9 N NR5 0.000 -4.493 0.029 -0.653
GNG "C1'" C CH1 0.000 -5.832 0.174 -1.230
GNG "H1'" H H 0.000 -5.837 0.992 -1.963
GNG "O4'" O O2 0.000 -6.786 0.444 -0.190
GNG "C2'" C CH2 0.000 -6.253 -1.141 -1.911
GNG "H2'1" H H 0.000 -5.506 -1.927 -1.782
GNG "H2'2" H H 0.000 -6.456 -1.004 -2.975
GNG "C3'" C CH1 0.000 -7.559 -1.545 -1.182
GNG "H3'" H H 0.000 -7.354 -2.280 -0.391
GNG "O3'" O OH1 0.000 -8.524 -2.049 -2.107
GNG H1 H H 0.000 -8.174 -2.840 -2.538
GNG "C4'" C CH1 0.000 -8.023 -0.196 -0.576
GNG "H4'" H H 0.000 -8.550 0.405 -1.330
GNG "C5'" C CH2 0.000 -8.916 -0.433 0.643
GNG "H5'1" H H 0.000 -8.359 -0.989 1.400
GNG "H5'2" H H 0.000 -9.795 -1.008 0.343
GNG "O5'" O OH1 0.000 -9.329 0.825 1.181
GNG "H5'" H H 0.000 -9.894 0.675 1.951
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
GNG O6 n/a C6 START
GNG C6 O6 N1 .
GNG C5 C6 N7 .
GNG N7 C5 C8 .
GNG C8 N7 H8 .
GNG H8 C8 . .
GNG N1 C6 C2 .
GNG C2 N1 N3 .
GNG N2 C2 HN21 .
GNG HN22 N2 . .
GNG HN21 N2 . .
GNG N3 C2 C4 .
GNG HN3 N3 . .
GNG C4 N3 N9 .
GNG N9 C4 "C1'" .
GNG "C1'" N9 "C2'" .
GNG "H1'" "C1'" . .
GNG "O4'" "C1'" . .
GNG "C2'" "C1'" "C3'" .
GNG "H2'1" "C2'" . .
GNG "H2'2" "C2'" . .
GNG "C3'" "C2'" "C4'" .
GNG "H3'" "C3'" . .
GNG "O3'" "C3'" H1 .
GNG H1 "O3'" . .
GNG "C4'" "C3'" "C5'" .
GNG "H4'" "C4'" . .
GNG "C5'" "C4'" "O5'" .
GNG "H5'1" "C5'" . .
GNG "H5'2" "C5'" . .
GNG "O5'" "C5'" "H5'" .
GNG "H5'" "O5'" . END
GNG "C4'" "O4'" . ADD
GNG N9 C8 . ADD
GNG C5 C4 . 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
GNG "O5'" "C5'" single 1.432 0.020
GNG "H5'" "O5'" single 0.967 0.020
GNG "C5'" "C4'" single 1.524 0.020
GNG "H5'1" "C5'" single 1.092 0.020
GNG "H5'2" "C5'" single 1.092 0.020
GNG "C4'" "O4'" single 1.426 0.020
GNG "C4'" "C3'" single 1.524 0.020
GNG "H4'" "C4'" single 1.099 0.020
GNG "O4'" "C1'" single 1.426 0.020
GNG "C1'" N9 single 1.485 0.020
GNG "C2'" "C1'" single 1.524 0.020
GNG "H1'" "C1'" single 1.099 0.020
GNG N9 C8 single 1.337 0.020
GNG N9 C4 single 1.337 0.020
GNG C8 N7 double 1.350 0.020
GNG H8 C8 single 1.083 0.020
GNG N7 C5 single 1.350 0.020
GNG C5 C4 double 1.490 0.020
GNG C5 C6 single 1.490 0.020
GNG C4 N3 single 1.337 0.020
GNG N3 C2 single 1.337 0.020
GNG HN3 N3 single 1.040 0.020
GNG C2 N1 double 1.350 0.020
GNG N2 C2 single 1.355 0.020
GNG N1 C6 single 1.350 0.020
GNG C6 O6 double 1.250 0.020
GNG HN21 N2 single 1.010 0.020
GNG HN22 N2 single 1.010 0.020
GNG "C3'" "C2'" single 1.524 0.020
GNG "H2'1" "C2'" single 1.092 0.020
GNG "H2'2" "C2'" single 1.092 0.020
GNG "O3'" "C3'" single 1.432 0.020
GNG "H3'" "C3'" single 1.099 0.020
GNG H1 "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
GNG O6 C6 C5 120.000 3.000
GNG O6 C6 N1 120.000 3.000
GNG C5 C6 N1 120.000 3.000
GNG C6 C5 N7 132.000 3.000
GNG C6 C5 C4 120.000 3.000
GNG N7 C5 C4 108.000 3.000
GNG C5 N7 C8 108.000 3.000
GNG N7 C8 H8 126.000 3.000
GNG N7 C8 N9 108.000 3.000
GNG H8 C8 N9 126.000 3.000
GNG C6 N1 C2 120.000 3.000
GNG N1 C2 N2 120.000 3.000
GNG N1 C2 N3 120.000 3.000
GNG N2 C2 N3 120.000 3.000
GNG C2 N2 HN22 120.000 3.000
GNG C2 N2 HN21 120.000 3.000
GNG HN22 N2 HN21 120.000 3.000
GNG C2 N3 HN3 120.000 3.000
GNG C2 N3 C4 120.000 3.000
GNG HN3 N3 C4 120.000 3.000
GNG N3 C4 N9 132.000 3.000
GNG N3 C4 C5 120.000 3.000
GNG N9 C4 C5 108.000 3.000
GNG C4 N9 "C1'" 126.000 3.000
GNG C4 N9 C8 108.000 3.000
GNG "C1'" N9 C8 126.000 3.000
GNG N9 "C1'" "H1'" 109.470 3.000
GNG N9 "C1'" "O4'" 109.470 3.000
GNG N9 "C1'" "C2'" 109.470 3.000
GNG "H1'" "C1'" "O4'" 109.470 3.000
GNG "H1'" "C1'" "C2'" 108.340 3.000
GNG "O4'" "C1'" "C2'" 109.470 3.000
GNG "C1'" "O4'" "C4'" 111.800 3.000
GNG "C1'" "C2'" "H2'1" 109.470 3.000
GNG "C1'" "C2'" "H2'2" 109.470 3.000
GNG "C1'" "C2'" "C3'" 111.000 3.000
GNG "H2'1" "C2'" "H2'2" 107.900 3.000
GNG "H2'1" "C2'" "C3'" 109.470 3.000
GNG "H2'2" "C2'" "C3'" 109.470 3.000
GNG "C2'" "C3'" "H3'" 108.340 3.000
GNG "C2'" "C3'" "O3'" 109.470 3.000
GNG "C2'" "C3'" "C4'" 111.000 3.000
GNG "H3'" "C3'" "O3'" 109.470 3.000
GNG "H3'" "C3'" "C4'" 108.340 3.000
GNG "O3'" "C3'" "C4'" 109.470 3.000
GNG "C3'" "O3'" H1 109.470 3.000
GNG "C3'" "C4'" "H4'" 108.340 3.000
GNG "C3'" "C4'" "C5'" 111.000 3.000
GNG "C3'" "C4'" "O4'" 109.470 3.000
GNG "H4'" "C4'" "C5'" 108.340 3.000
GNG "H4'" "C4'" "O4'" 109.470 3.000
GNG "C5'" "C4'" "O4'" 109.470 3.000
GNG "C4'" "C5'" "H5'1" 109.470 3.000
GNG "C4'" "C5'" "H5'2" 109.470 3.000
GNG "C4'" "C5'" "O5'" 109.470 3.000
GNG "H5'1" "C5'" "H5'2" 107.900 3.000
GNG "H5'1" "C5'" "O5'" 109.470 3.000
GNG "H5'2" "C5'" "O5'" 109.470 3.000
GNG "C5'" "O5'" "H5'" 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
GNG CONST_1 O6 C6 C5 N7 0.000 0.000 0
GNG CONST_2 C6 C5 C4 N3 0.000 0.000 0
GNG CONST_3 C6 C5 N7 C8 180.000 0.000 0
GNG CONST_4 C5 N7 C8 N9 0.000 0.000 0
GNG CONST_5 O6 C6 N1 C2 180.000 0.000 0
GNG CONST_6 C6 N1 C2 N3 0.000 0.000 0
GNG CONST_7 N1 C2 N2 HN21 0.016 0.000 0
GNG CONST_8 N1 C2 N3 C4 0.000 0.000 0
GNG CONST_9 C2 N3 C4 N9 180.000 0.000 0
GNG CONST_10 N3 C4 N9 "C1'" 0.000 0.000 0
GNG CONST_11 C4 N9 C8 N7 0.000 0.000 0
GNG var_1 C4 N9 "C1'" "C2'" 90.314 20.000 1
GNG var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
GNG var_3 N9 "C1'" "C2'" "C3'" 120.000 20.000 3
GNG var_4 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
GNG var_5 "C2'" "C3'" "O3'" H1 61.472 20.000 1
GNG var_6 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
GNG var_7 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
GNG var_8 "C3'" "C4'" "C5'" "O5'" -179.974 20.000 3
GNG var_9 "C4'" "C5'" "O5'" "H5'" -179.960 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
GNG chir_01 "C4'" "C5'" "O4'" "C3'" negativ
GNG chir_02 "C1'" "O4'" N9 "C2'" negativ
GNG 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
GNG plan-1 N9 0.020
GNG plan-1 "C1'" 0.020
GNG plan-1 C8 0.020
GNG plan-1 C4 0.020
GNG plan-1 N7 0.020
GNG plan-1 H8 0.020
GNG plan-1 C5 0.020
GNG plan-1 C6 0.020
GNG plan-1 N3 0.020
GNG plan-1 C2 0.020
GNG plan-1 N1 0.020
GNG plan-1 HN3 0.020
GNG plan-1 N2 0.020
GNG plan-1 O6 0.020
GNG plan-1 HN22 0.020
GNG plan-1 HN21 0.020
GNG plan-2 N2 0.020
GNG plan-2 C2 0.020
GNG plan-2 HN21 0.020
GNG plan-2 HN22 0.020
# ------------------------------------------------------
|
