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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
2GP 2GP 'GUANOSINE-2'-MONOPHOSPHATE ' non-polymer 36 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2GP
#
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
2GP O6 O O 0.000 0.000 0.000 0.000
2GP C6 C CR6 0.000 -1.042 -0.491 0.401
2GP N1 N NR16 0.000 -1.030 -1.487 1.314
2GP HN1 H H 0.000 -0.125 -1.837 1.687
2GP C2 C CR6 0.000 -2.199 -2.034 1.750
2GP N2 N NH2 0.000 -2.158 -3.047 2.674
2GP HN22 H H 0.000 -1.269 -3.386 3.022
2GP HN21 H H 0.000 -3.016 -3.464 3.015
2GP N3 N NRD6 0.000 -3.367 -1.614 1.317
2GP C4 C CR56 0.000 -3.457 -0.628 0.416
2GP C5 C CR56 0.000 -2.291 -0.031 -0.075
2GP N7 N NRD5 0.000 -2.670 0.923 -0.961
2GP C8 C CR15 0.000 -3.969 0.944 -1.040
2GP H8 H H 0.000 -4.543 1.610 -1.673
2GP N9 N NR5 0.000 -4.499 0.003 -0.207
2GP "C1'" C CH1 0.000 -5.922 -0.280 -0.014
2GP "H1'" H H 0.000 -6.071 -1.341 0.233
2GP "O4'" O O2 0.000 -6.670 0.070 -1.199
2GP "C2'" C CH1 0.000 -6.503 0.617 1.101
2GP "H2'" H H 0.000 -5.903 1.531 1.211
2GP "O2'" O O2 0.000 -6.568 -0.091 2.340
2GP P P P 0.000 -5.740 0.774 3.415
2GP O3P O OP -0.666 -4.307 0.917 2.951
2GP O2P O OP -0.666 -5.769 0.075 4.757
2GP O1P O OP -0.666 -6.365 2.145 3.547
2GP "C3'" C CH1 0.000 -7.925 0.962 0.599
2GP "H3'" H H 0.000 -8.032 2.047 0.460
2GP "O3'" O OH1 0.000 -8.911 0.476 1.512
2GP "HO3'" H H 0.000 -9.793 0.647 1.155
2GP "C4'" C CH1 0.000 -8.034 0.230 -0.756
2GP "H4'" H H 0.000 -8.510 -0.752 -0.623
2GP "C5'" C CH2 0.000 -8.825 1.073 -1.757
2GP "H5'1" H H 0.000 -8.348 2.050 -1.866
2GP "H5'2" H H 0.000 -9.846 1.207 -1.394
2GP "O5'" O OH1 0.000 -8.851 0.410 -3.023
2GP "HO5'" H H 0.000 -9.351 0.944 -3.656
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
2GP O6 n/a C6 START
2GP C6 O6 N1 .
2GP N1 C6 C2 .
2GP HN1 N1 . .
2GP C2 N1 N3 .
2GP N2 C2 HN21 .
2GP HN22 N2 . .
2GP HN21 N2 . .
2GP N3 C2 C4 .
2GP C4 N3 N9 .
2GP C5 C4 N7 .
2GP N7 C5 C8 .
2GP C8 N7 H8 .
2GP H8 C8 . .
2GP N9 C4 "C1'" .
2GP "C1'" N9 "C2'" .
2GP "H1'" "C1'" . .
2GP "O4'" "C1'" . .
2GP "C2'" "C1'" "C3'" .
2GP "H2'" "C2'" . .
2GP "O2'" "C2'" P .
2GP P "O2'" O1P .
2GP O3P P . .
2GP O2P P . .
2GP O1P P . .
2GP "C3'" "C2'" "C4'" .
2GP "H3'" "C3'" . .
2GP "O3'" "C3'" "HO3'" .
2GP "HO3'" "O3'" . .
2GP "C4'" "C3'" "C5'" .
2GP "H4'" "C4'" . .
2GP "C5'" "C4'" "O5'" .
2GP "H5'1" "C5'" . .
2GP "H5'2" "C5'" . .
2GP "O5'" "C5'" "HO5'" .
2GP "HO5'" "O5'" . END
2GP "C4'" "O4'" . ADD
2GP N9 C8 . ADD
2GP 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
2GP O1P P deloc 1.510 0.020
2GP O2P P deloc 1.510 0.020
2GP O3P P deloc 1.510 0.020
2GP P "O2'" single 1.610 0.020
2GP "O5'" "C5'" single 1.432 0.020
2GP "HO5'" "O5'" single 0.967 0.020
2GP "C5'" "C4'" single 1.524 0.020
2GP "H5'1" "C5'" single 1.092 0.020
2GP "H5'2" "C5'" single 1.092 0.020
2GP "C4'" "O4'" single 1.426 0.020
2GP "C4'" "C3'" single 1.524 0.020
2GP "H4'" "C4'" single 1.099 0.020
2GP "O4'" "C1'" single 1.426 0.020
2GP "O3'" "C3'" single 1.432 0.020
2GP "C3'" "C2'" single 1.524 0.020
2GP "H3'" "C3'" single 1.099 0.020
2GP "HO3'" "O3'" single 0.967 0.020
2GP "O2'" "C2'" single 1.426 0.020
2GP "C2'" "C1'" single 1.524 0.020
2GP "H2'" "C2'" single 1.099 0.020
2GP "C1'" N9 single 1.485 0.020
2GP "H1'" "C1'" single 1.099 0.020
2GP N9 C8 single 1.337 0.020
2GP N9 C4 single 1.337 0.020
2GP C8 N7 double 1.350 0.020
2GP H8 C8 single 1.083 0.020
2GP N7 C5 single 1.350 0.020
2GP C5 C6 single 1.490 0.020
2GP C5 C4 double 1.490 0.020
2GP C6 O6 double 1.250 0.020
2GP N1 C6 single 1.337 0.020
2GP C2 N1 single 1.337 0.020
2GP HN1 N1 single 1.040 0.020
2GP N2 C2 single 1.355 0.020
2GP N3 C2 double 1.350 0.020
2GP HN21 N2 single 1.010 0.020
2GP HN22 N2 single 1.010 0.020
2GP C4 N3 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
2GP O6 C6 N1 120.000 3.000
2GP O6 C6 C5 120.000 3.000
2GP N1 C6 C5 120.000 3.000
2GP C6 N1 HN1 120.000 3.000
2GP C6 N1 C2 120.000 3.000
2GP HN1 N1 C2 120.000 3.000
2GP N1 C2 N2 120.000 3.000
2GP N1 C2 N3 120.000 3.000
2GP N2 C2 N3 120.000 3.000
2GP C2 N2 HN22 120.000 3.000
2GP C2 N2 HN21 120.000 3.000
2GP HN22 N2 HN21 120.000 3.000
2GP C2 N3 C4 120.000 3.000
2GP N3 C4 C5 120.000 3.000
2GP N3 C4 N9 132.000 3.000
2GP C5 C4 N9 108.000 3.000
2GP C4 C5 N7 108.000 3.000
2GP C4 C5 C6 120.000 3.000
2GP N7 C5 C6 132.000 3.000
2GP C5 N7 C8 108.000 3.000
2GP N7 C8 H8 126.000 3.000
2GP N7 C8 N9 108.000 3.000
2GP H8 C8 N9 126.000 3.000
2GP C4 N9 "C1'" 126.000 3.000
2GP C4 N9 C8 108.000 3.000
2GP "C1'" N9 C8 126.000 3.000
2GP N9 "C1'" "H1'" 109.470 3.000
2GP N9 "C1'" "O4'" 109.470 3.000
2GP N9 "C1'" "C2'" 109.470 3.000
2GP "H1'" "C1'" "O4'" 109.470 3.000
2GP "H1'" "C1'" "C2'" 108.340 3.000
2GP "O4'" "C1'" "C2'" 109.470 3.000
2GP "C1'" "O4'" "C4'" 111.800 3.000
2GP "C1'" "C2'" "H2'" 108.340 3.000
2GP "C1'" "C2'" "O2'" 109.470 3.000
2GP "C1'" "C2'" "C3'" 111.000 3.000
2GP "H2'" "C2'" "O2'" 109.470 3.000
2GP "H2'" "C2'" "C3'" 108.340 3.000
2GP "O2'" "C2'" "C3'" 109.470 3.000
2GP "C2'" "O2'" P 120.500 3.000
2GP "O2'" P O3P 108.200 3.000
2GP "O2'" P O2P 108.200 3.000
2GP "O2'" P O1P 108.200 3.000
2GP O3P P O2P 119.900 3.000
2GP O3P P O1P 119.900 3.000
2GP O2P P O1P 119.900 3.000
2GP "C2'" "C3'" "H3'" 108.340 3.000
2GP "C2'" "C3'" "O3'" 109.470 3.000
2GP "C2'" "C3'" "C4'" 111.000 3.000
2GP "H3'" "C3'" "O3'" 109.470 3.000
2GP "H3'" "C3'" "C4'" 108.340 3.000
2GP "O3'" "C3'" "C4'" 109.470 3.000
2GP "C3'" "O3'" "HO3'" 109.470 3.000
2GP "C3'" "C4'" "H4'" 108.340 3.000
2GP "C3'" "C4'" "C5'" 111.000 3.000
2GP "C3'" "C4'" "O4'" 109.470 3.000
2GP "H4'" "C4'" "C5'" 108.340 3.000
2GP "H4'" "C4'" "O4'" 109.470 3.000
2GP "C5'" "C4'" "O4'" 109.470 3.000
2GP "C4'" "C5'" "H5'1" 109.470 3.000
2GP "C4'" "C5'" "H5'2" 109.470 3.000
2GP "C4'" "C5'" "O5'" 109.470 3.000
2GP "H5'1" "C5'" "H5'2" 107.900 3.000
2GP "H5'1" "C5'" "O5'" 109.470 3.000
2GP "H5'2" "C5'" "O5'" 109.470 3.000
2GP "C5'" "O5'" "HO5'" 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
2GP CONST_1 O6 C6 N1 C2 180.000 0.000 0
2GP CONST_2 C6 N1 C2 N3 0.000 0.000 0
2GP CONST_3 N1 C2 N2 HN21 179.653 0.000 0
2GP CONST_4 N1 C2 N3 C4 0.000 0.000 0
2GP CONST_5 C2 N3 C4 N9 180.000 0.000 0
2GP CONST_6 N3 C4 C5 N7 180.000 0.000 0
2GP CONST_7 C4 C5 C6 O6 180.000 0.000 0
2GP CONST_8 C4 C5 N7 C8 0.000 0.000 0
2GP CONST_9 C5 N7 C8 N9 0.000 0.000 0
2GP CONST_10 N3 C4 N9 "C1'" 0.000 0.000 0
2GP CONST_11 C4 N9 C8 N7 0.000 0.000 0
2GP var_1 C4 N9 "C1'" "C2'" 91.534 20.000 1
2GP var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
2GP var_3 N9 "C1'" "C2'" "C3'" 150.000 20.000 3
2GP var_4 "C1'" "C2'" "O2'" P 123.794 20.000 1
2GP var_5 "C2'" "O2'" P O1P 59.985 20.000 1
2GP var_6 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
2GP var_7 "C2'" "C3'" "O3'" "HO3'" -176.200 20.000 1
2GP var_8 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
2GP var_9 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
2GP var_10 "C3'" "C4'" "C5'" "O5'" 176.878 20.000 3
2GP var_11 "C4'" "C5'" "O5'" "HO5'" -179.962 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
2GP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
2GP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
2GP chir_03 "C2'" "C3'" "O2'" "C1'" negativ
2GP chir_04 "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
2GP plan-1 N9 0.020
2GP plan-1 "C1'" 0.020
2GP plan-1 C8 0.020
2GP plan-1 C4 0.020
2GP plan-1 N7 0.020
2GP plan-1 H8 0.020
2GP plan-1 C5 0.020
2GP plan-1 C6 0.020
2GP plan-1 N1 0.020
2GP plan-1 C2 0.020
2GP plan-1 N3 0.020
2GP plan-1 O6 0.020
2GP plan-1 HN1 0.020
2GP plan-1 N2 0.020
2GP plan-1 HN22 0.020
2GP plan-1 HN21 0.020
2GP plan-2 N2 0.020
2GP plan-2 C2 0.020
2GP plan-2 HN21 0.020
2GP plan-2 HN22 0.020
# ------------------------------------------------------
|
