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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
LGP LGP 'N9-1-HYDROXY-PROP-2-OXYMETHYL-GUANIN' DNA 34 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LGP
#
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
LGP OP3 O OP -0.666 0.000 0.000 0.000
LGP P P P 0.000 -1.258 0.444 0.715
LGP OP1 O OP -0.666 -1.258 1.951 0.845
LGP OP2 O OP -0.666 -1.302 -0.180 2.092
LGP "O5'" O O2 0.000 -2.548 -0.023 -0.128
LGP "C5'" C CH2 0.000 -2.449 0.597 -1.411
LGP "H5'" H H 0.000 -1.528 0.274 -1.900
LGP "H5''" H H 0.000 -2.435 1.682 -1.290
LGP "C4'" C CH1 0.000 -3.651 0.192 -2.266
LGP "H4'" H H 0.000 -3.664 -0.900 -2.387
LGP "O4'" O O2 0.000 -4.857 0.615 -1.624
LGP "C1'" C CH2 0.000 -5.872 -0.316 -1.999
LGP "H1'1" H H 0.000 -5.587 -1.317 -1.671
LGP "H1'2" H H 0.000 -5.988 -0.309 -3.085
LGP N9 N NR5 0.000 -7.139 0.064 -1.369
LGP C4 C CR56 0.000 -8.334 -0.589 -1.496
LGP C5 C CR56 0.000 -9.254 0.129 -0.726
LGP N7 N NRD5 0.000 -8.588 1.172 -0.174
LGP C8 C CR15 0.000 -7.343 1.136 -0.551
LGP H8 H H 0.000 -6.583 1.850 -0.258
LGP N3 N NRD6 0.000 -8.735 -1.681 -2.159
LGP C2 C CR6 0.000 -9.981 -2.094 -2.099
LGP N2 N NH2 0.000 -10.345 -3.219 -2.795
LGP HN22 H H 0.000 -11.302 -3.552 -2.764
LGP HN21 H H 0.000 -9.661 -3.723 -3.347
LGP N1 N NR16 0.000 -10.924 -1.433 -1.370
LGP HN1 H H 0.000 -11.903 -1.782 -1.353
LGP C6 C CR6 0.000 -10.592 -0.325 -0.671
LGP O6 O O 0.000 -11.428 0.270 -0.012
LGP "C3'" C CH2 0.000 -3.545 0.855 -3.640
LGP "H3'1" H H 0.000 -4.403 0.566 -4.250
LGP "H3'2" H H 0.000 -2.625 0.531 -4.130
LGP "O3'" O OH1 0.000 -3.528 2.275 -3.483
LGP "HO3'" H H 0.000 -3.461 2.653 -4.371
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
LGP OP3 n/a P START
LGP P OP3 "O5'" .
LGP OP1 P . .
LGP OP2 P . .
LGP "O5'" P "C5'" .
LGP "C5'" "O5'" "C4'" .
LGP "H5'" "C5'" . .
LGP "H5''" "C5'" . .
LGP "C4'" "C5'" "C3'" .
LGP "H4'" "C4'" . .
LGP "O4'" "C4'" "C1'" .
LGP "C1'" "O4'" N9 .
LGP "H1'1" "C1'" . .
LGP "H1'2" "C1'" . .
LGP N9 "C1'" C4 .
LGP C4 N9 N3 .
LGP C5 C4 N7 .
LGP N7 C5 C8 .
LGP C8 N7 H8 .
LGP H8 C8 . .
LGP N3 C4 C2 .
LGP C2 N3 N1 .
LGP N2 C2 HN21 .
LGP HN22 N2 . .
LGP HN21 N2 . .
LGP N1 C2 C6 .
LGP HN1 N1 . .
LGP C6 N1 O6 .
LGP O6 C6 . .
LGP "C3'" "C4'" "O3'" .
LGP "H3'1" "C3'" . .
LGP "H3'2" "C3'" . .
LGP "O3'" "C3'" . END
LGP "HO3'" "O3'" . .
LGP N9 C8 . ADD
LGP C5 C6 . 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
LGP OP1 P deloc 1.510 0.020
LGP OP2 P deloc 1.510 0.020
LGP P OP3 deloc 1.510 0.020
LGP "O5'" P single 1.610 0.020
LGP "C5'" "O5'" single 1.426 0.020
LGP "C4'" "C5'" single 1.524 0.020
LGP "H5'" "C5'" single 1.092 0.020
LGP "H5''" "C5'" single 1.092 0.020
LGP "O4'" "C4'" single 1.426 0.020
LGP "C3'" "C4'" single 1.524 0.020
LGP "H4'" "C4'" single 1.099 0.020
LGP "C1'" "O4'" single 1.426 0.020
LGP "O3'" "C3'" single 1.432 0.020
LGP "H3'1" "C3'" single 1.092 0.020
LGP "H3'2" "C3'" single 1.092 0.020
LGP "HO3'" "O3'" single 0.967 0.020
LGP N9 "C1'" single 1.462 0.020
LGP "H1'1" "C1'" single 1.092 0.020
LGP "H1'2" "C1'" single 1.092 0.020
LGP N9 C8 single 1.337 0.020
LGP C4 N9 single 1.337 0.020
LGP C8 N7 double 1.350 0.020
LGP H8 C8 single 1.083 0.020
LGP N7 C5 single 1.350 0.020
LGP C5 C6 single 1.490 0.020
LGP C5 C4 double 1.490 0.020
LGP O6 C6 double 1.250 0.020
LGP C6 N1 single 1.337 0.020
LGP N1 C2 single 1.337 0.020
LGP HN1 N1 single 1.040 0.020
LGP N2 C2 single 1.355 0.020
LGP C2 N3 double 1.350 0.020
LGP HN21 N2 single 1.010 0.020
LGP HN22 N2 single 1.010 0.020
LGP N3 C4 single 1.355 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
LGP OP3 P OP1 119.900 3.000
LGP OP3 P OP2 119.900 3.000
LGP OP3 P "O5'" 108.200 3.000
LGP OP1 P OP2 119.900 3.000
LGP OP1 P "O5'" 108.200 3.000
LGP OP2 P "O5'" 108.200 3.000
LGP P "O5'" "C5'" 120.500 3.000
LGP "O5'" "C5'" "H5'" 109.470 3.000
LGP "O5'" "C5'" "H5''" 109.470 3.000
LGP "O5'" "C5'" "C4'" 109.470 3.000
LGP "H5'" "C5'" "H5''" 107.900 3.000
LGP "H5'" "C5'" "C4'" 109.470 3.000
LGP "H5''" "C5'" "C4'" 109.470 3.000
LGP "C5'" "C4'" "H4'" 108.340 3.000
LGP "C5'" "C4'" "O4'" 109.470 3.000
LGP "C5'" "C4'" "C3'" 109.470 3.000
LGP "H4'" "C4'" "O4'" 109.470 3.000
LGP "H4'" "C4'" "C3'" 108.340 3.000
LGP "O4'" "C4'" "C3'" 109.470 3.000
LGP "C4'" "O4'" "C1'" 111.800 3.000
LGP "O4'" "C1'" "H1'1" 109.470 3.000
LGP "O4'" "C1'" "H1'2" 109.470 3.000
LGP "O4'" "C1'" N9 109.500 3.000
LGP "H1'1" "C1'" "H1'2" 107.900 3.000
LGP "H1'1" "C1'" N9 109.500 3.000
LGP "H1'2" "C1'" N9 109.500 3.000
LGP "C1'" N9 C4 126.000 3.000
LGP "C1'" N9 C8 126.000 3.000
LGP C4 N9 C8 108.000 3.000
LGP N9 C4 C5 108.000 3.000
LGP N9 C4 N3 132.000 3.000
LGP C5 C4 N3 120.000 3.000
LGP C4 C5 N7 108.000 3.000
LGP C4 C5 C6 120.000 3.000
LGP N7 C5 C6 132.000 3.000
LGP C5 N7 C8 108.000 3.000
LGP N7 C8 H8 126.000 3.000
LGP N7 C8 N9 108.000 3.000
LGP H8 C8 N9 126.000 3.000
LGP C4 N3 C2 120.000 3.000
LGP N3 C2 N2 120.000 3.000
LGP N3 C2 N1 120.000 3.000
LGP N2 C2 N1 120.000 3.000
LGP C2 N2 HN22 120.000 3.000
LGP C2 N2 HN21 120.000 3.000
LGP HN22 N2 HN21 120.000 3.000
LGP C2 N1 HN1 120.000 3.000
LGP C2 N1 C6 120.000 3.000
LGP HN1 N1 C6 120.000 3.000
LGP N1 C6 O6 120.000 3.000
LGP N1 C6 C5 120.000 3.000
LGP O6 C6 C5 120.000 3.000
LGP "C4'" "C3'" "H3'1" 109.470 3.000
LGP "C4'" "C3'" "H3'2" 109.470 3.000
LGP "C4'" "C3'" "O3'" 109.470 3.000
LGP "H3'1" "C3'" "H3'2" 107.900 3.000
LGP "H3'1" "C3'" "O3'" 109.470 3.000
LGP "H3'2" "C3'" "O3'" 109.470 3.000
LGP "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
LGP var_1 OP3 P "O5'" "C5'" -60.007 20.000 1
LGP var_2 P "O5'" "C5'" "C4'" 179.981 20.000 1
LGP var_3 "O5'" "C5'" "C4'" "C3'" 179.997 20.000 3
LGP var_4 "C5'" "C4'" "O4'" "C1'" -150.045 20.000 1
LGP var_5 "C4'" "O4'" "C1'" N9 179.978 20.000 1
LGP var_6 "O4'" "C1'" N9 C4 -179.992 20.000 1
LGP CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
LGP CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
LGP CONST_3 N9 C4 C5 N7 0.000 0.000 0
LGP CONST_4 C4 C5 C6 N1 0.000 0.000 0
LGP CONST_5 C4 C5 N7 C8 0.000 0.000 0
LGP CONST_6 C5 N7 C8 N9 0.000 0.000 0
LGP CONST_7 N9 C4 N3 C2 180.000 0.000 0
LGP CONST_8 C4 N3 C2 N1 0.000 0.000 0
LGP CONST_9 N3 C2 N2 HN21 0.117 0.000 0
LGP CONST_10 N3 C2 N1 C6 0.000 0.000 0
LGP CONST_11 C2 N1 C6 O6 180.000 0.000 0
LGP var_7 "C5'" "C4'" "C3'" "O3'" -59.970 20.000 3
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
LGP chir_01 "C4'" "C5'" "O4'" "C3'" 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
LGP plan-1 N9 0.020
LGP plan-1 "C1'" 0.020
LGP plan-1 C8 0.020
LGP plan-1 C4 0.020
LGP plan-1 N7 0.020
LGP plan-1 H8 0.020
LGP plan-1 C5 0.020
LGP plan-1 C6 0.020
LGP plan-1 N1 0.020
LGP plan-1 C2 0.020
LGP plan-1 N3 0.020
LGP plan-1 O6 0.020
LGP plan-1 HN1 0.020
LGP plan-1 N2 0.020
LGP plan-1 HN22 0.020
LGP plan-1 HN21 0.020
LGP plan-2 N2 0.020
LGP plan-2 C2 0.020
LGP plan-2 HN21 0.020
LGP plan-2 HN22 0.020
# ------------------------------------------------------
|
