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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
PCG PCG 'CYCLIC GUANOSINE MONOPHOSPHATE ' non-polymer 34 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCG
#
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
PCG O6 O O 0.000 0.000 0.000 0.000
PCG C6 C CR6 0.000 -0.892 -0.249 0.793
PCG N1 N NR16 0.000 -0.616 -0.488 2.094
PCG HN1 H H 0.000 0.369 -0.456 2.428
PCG C2 C CR6 0.000 -1.620 -0.770 2.970
PCG N2 N NH2 0.000 -1.309 -1.015 4.284
PCG HN22 H H 0.000 -0.345 -0.990 4.594
PCG HN21 H H 0.000 -2.041 -1.223 4.953
PCG N3 N NRD6 0.000 -2.878 -0.811 2.594
PCG C4 C CR56 0.000 -3.230 -0.580 1.325
PCG C5 C CR56 0.000 -2.243 -0.290 0.375
PCG N7 N NRD5 0.000 -2.869 -0.102 -0.812
PCG C8 C CR15 0.000 -4.151 -0.256 -0.651
PCG H8 H H 0.000 -4.893 -0.162 -1.435
PCG N9 N NR5 0.000 -4.421 -0.553 0.653
PCG "C1'" C CH1 0.000 -5.746 -0.798 1.229
PCG "H1'" H H 0.000 -5.664 -1.506 2.066
PCG "O4'" O O2 0.000 -6.631 -1.331 0.218
PCG "C2'" C CH1 0.000 -6.360 0.533 1.724
PCG "H2'" H H 0.000 -5.674 1.369 1.531
PCG "O2'" O OH1 0.000 -6.691 0.467 3.112
PCG "HO2'" H H 0.000 -5.881 0.382 3.633
PCG "C3'" C CH1 0.000 -7.632 0.670 0.869
PCG "H3'" H H 0.000 -7.428 1.247 -0.044
PCG "O3'" O O2 0.000 -8.765 1.181 1.543
PCG PA P P 0.000 -9.964 1.132 0.459
PCG O2A O OP -0.500 -9.625 2.020 -0.680
PCG O1A O OP -0.500 -11.215 1.611 1.094
PCG "C4'" C CH1 0.000 -7.925 -0.814 0.528
PCG "H4'" H H 0.000 -8.330 -1.327 1.411
PCG "C5'" C CH2 0.000 -8.940 -0.850 -0.600
PCG "H5'2" H H 0.000 -9.069 -1.873 -0.960
PCG "H5'1" H H 0.000 -8.612 -0.214 -1.424
PCG "O5'" O O2 0.000 -10.185 -0.363 -0.083
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
PCG O6 n/a C6 START
PCG C6 O6 N1 .
PCG N1 C6 C2 .
PCG HN1 N1 . .
PCG C2 N1 N3 .
PCG N2 C2 HN21 .
PCG HN22 N2 . .
PCG HN21 N2 . .
PCG N3 C2 C4 .
PCG C4 N3 N9 .
PCG C5 C4 N7 .
PCG N7 C5 C8 .
PCG C8 N7 H8 .
PCG H8 C8 . .
PCG N9 C4 "C1'" .
PCG "C1'" N9 "C2'" .
PCG "H1'" "C1'" . .
PCG "O4'" "C1'" . .
PCG "C2'" "C1'" "C3'" .
PCG "H2'" "C2'" . .
PCG "O2'" "C2'" "HO2'" .
PCG "HO2'" "O2'" . .
PCG "C3'" "C2'" "C4'" .
PCG "H3'" "C3'" . .
PCG "O3'" "C3'" PA .
PCG PA "O3'" O1A .
PCG O2A PA . .
PCG O1A PA . .
PCG "C4'" "C3'" "C5'" .
PCG "H4'" "C4'" . .
PCG "C5'" "C4'" "O5'" .
PCG "H5'2" "C5'" . .
PCG "H5'1" "C5'" . .
PCG "O5'" "C5'" . END
PCG PA "O5'" . ADD
PCG "C4'" "O4'" . ADD
PCG N9 C8 . ADD
PCG 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
PCG O1A PA deloc 1.510 0.020
PCG O2A PA deloc 1.510 0.020
PCG PA "O5'" single 1.610 0.020
PCG PA "O3'" single 1.610 0.020
PCG "O5'" "C5'" single 1.426 0.020
PCG "C5'" "C4'" single 1.524 0.020
PCG "H5'1" "C5'" single 1.092 0.020
PCG "H5'2" "C5'" single 1.092 0.020
PCG "C4'" "O4'" single 1.426 0.020
PCG "C4'" "C3'" single 1.524 0.020
PCG "H4'" "C4'" single 1.099 0.020
PCG "O4'" "C1'" single 1.426 0.020
PCG "O3'" "C3'" single 1.426 0.020
PCG "C3'" "C2'" single 1.524 0.020
PCG "H3'" "C3'" single 1.099 0.020
PCG "O2'" "C2'" single 1.432 0.020
PCG "C2'" "C1'" single 1.524 0.020
PCG "H2'" "C2'" single 1.099 0.020
PCG "HO2'" "O2'" single 0.967 0.020
PCG "C1'" N9 single 1.485 0.020
PCG "H1'" "C1'" single 1.099 0.020
PCG N9 C8 single 1.337 0.020
PCG N9 C4 single 1.337 0.020
PCG C8 N7 double 1.350 0.020
PCG H8 C8 single 1.083 0.020
PCG N7 C5 single 1.350 0.020
PCG C5 C6 single 1.490 0.020
PCG C5 C4 double 1.490 0.020
PCG C6 O6 double 1.250 0.020
PCG N1 C6 single 1.337 0.020
PCG C2 N1 single 1.337 0.020
PCG HN1 N1 single 1.040 0.020
PCG N2 C2 single 1.355 0.020
PCG N3 C2 double 1.350 0.020
PCG HN21 N2 single 1.010 0.020
PCG HN22 N2 single 1.010 0.020
PCG 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
PCG O6 C6 N1 120.000 3.000
PCG O6 C6 C5 120.000 3.000
PCG N1 C6 C5 120.000 3.000
PCG C6 N1 HN1 120.000 3.000
PCG C6 N1 C2 120.000 3.000
PCG HN1 N1 C2 120.000 3.000
PCG N1 C2 N2 120.000 3.000
PCG N1 C2 N3 120.000 3.000
PCG N2 C2 N3 120.000 3.000
PCG C2 N2 HN22 120.000 3.000
PCG C2 N2 HN21 120.000 3.000
PCG HN22 N2 HN21 120.000 3.000
PCG C2 N3 C4 120.000 3.000
PCG N3 C4 C5 120.000 3.000
PCG N3 C4 N9 132.000 3.000
PCG C5 C4 N9 108.000 3.000
PCG C4 C5 N7 108.000 3.000
PCG C4 C5 C6 120.000 3.000
PCG N7 C5 C6 132.000 3.000
PCG C5 N7 C8 108.000 3.000
PCG N7 C8 H8 126.000 3.000
PCG N7 C8 N9 108.000 3.000
PCG H8 C8 N9 126.000 3.000
PCG C4 N9 "C1'" 126.000 3.000
PCG C4 N9 C8 108.000 3.000
PCG "C1'" N9 C8 126.000 3.000
PCG N9 "C1'" "H1'" 109.470 3.000
PCG N9 "C1'" "O4'" 109.470 3.000
PCG N9 "C1'" "C2'" 109.470 3.000
PCG "H1'" "C1'" "O4'" 109.470 3.000
PCG "H1'" "C1'" "C2'" 108.340 3.000
PCG "O4'" "C1'" "C2'" 109.470 3.000
PCG "C1'" "O4'" "C4'" 111.800 3.000
PCG "C1'" "C2'" "H2'" 108.340 3.000
PCG "C1'" "C2'" "O2'" 109.470 3.000
PCG "C1'" "C2'" "C3'" 111.000 3.000
PCG "H2'" "C2'" "O2'" 109.470 3.000
PCG "H2'" "C2'" "C3'" 108.340 3.000
PCG "O2'" "C2'" "C3'" 109.470 3.000
PCG "C2'" "O2'" "HO2'" 109.470 3.000
PCG "C2'" "C3'" "H3'" 108.340 3.000
PCG "C2'" "C3'" "O3'" 109.470 3.000
PCG "C2'" "C3'" "C4'" 111.000 3.000
PCG "H3'" "C3'" "O3'" 109.470 3.000
PCG "H3'" "C3'" "C4'" 108.340 3.000
PCG "O3'" "C3'" "C4'" 109.470 3.000
PCG "C3'" "O3'" PA 120.500 3.000
PCG "O3'" PA O2A 108.200 3.000
PCG "O3'" PA O1A 108.200 3.000
PCG "O3'" PA "O5'" 102.600 3.000
PCG O2A PA O1A 119.900 3.000
PCG O2A PA "O5'" 108.200 3.000
PCG O1A PA "O5'" 108.200 3.000
PCG "C3'" "C4'" "H4'" 108.340 3.000
PCG "C3'" "C4'" "C5'" 111.000 3.000
PCG "C3'" "C4'" "O4'" 109.470 3.000
PCG "H4'" "C4'" "C5'" 108.340 3.000
PCG "H4'" "C4'" "O4'" 109.470 3.000
PCG "C5'" "C4'" "O4'" 109.470 3.000
PCG "C4'" "C5'" "H5'2" 109.470 3.000
PCG "C4'" "C5'" "H5'1" 109.470 3.000
PCG "C4'" "C5'" "O5'" 109.470 3.000
PCG "H5'2" "C5'" "H5'1" 107.900 3.000
PCG "H5'2" "C5'" "O5'" 109.470 3.000
PCG "H5'1" "C5'" "O5'" 109.470 3.000
PCG "C5'" "O5'" PA 120.500 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
PCG CONST_1 O6 C6 N1 C2 180.000 0.000 0
PCG CONST_2 C6 N1 C2 N3 0.000 0.000 0
PCG CONST_3 N1 C2 N2 HN21 179.709 0.000 0
PCG CONST_4 N1 C2 N3 C4 0.000 0.000 0
PCG CONST_5 C2 N3 C4 N9 180.000 0.000 0
PCG CONST_6 N3 C4 C5 N7 180.000 0.000 0
PCG CONST_7 C4 C5 C6 O6 180.000 0.000 0
PCG CONST_8 C4 C5 N7 C8 0.000 0.000 0
PCG CONST_9 C5 N7 C8 N9 0.000 0.000 0
PCG CONST_10 N3 C4 N9 "C1'" 0.000 0.000 0
PCG CONST_11 C4 N9 C8 N7 0.000 0.000 0
PCG var_1 C4 N9 "C1'" "C2'" 90.299 20.000 1
PCG var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
PCG var_3 N9 "C1'" "C2'" "C3'" 120.000 20.000 3
PCG var_4 "C1'" "C2'" "O2'" "HO2'" 66.016 20.000 1
PCG var_5 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
PCG var_6 "C2'" "C3'" "O3'" PA 180.000 20.000 1
PCG var_7 "C3'" "O3'" PA O1A 180.000 20.000 1
PCG var_8 "O3'" PA "O5'" "C5'" -60.000 20.000 1
PCG var_9 "C2'" "C3'" "C4'" "C5'" 180.000 20.000 3
PCG var_10 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
PCG var_11 "C3'" "C4'" "C5'" "O5'" -60.000 20.000 3
PCG var_12 "C4'" "C5'" "O5'" PA 60.000 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
PCG chir_01 "C4'" "C5'" "O4'" "C3'" negativ
PCG chir_02 "C3'" "C4'" "O3'" "C2'" negativ
PCG chir_03 "C2'" "C3'" "O2'" "C1'" negativ
PCG 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
PCG plan-1 N9 0.020
PCG plan-1 "C1'" 0.020
PCG plan-1 C8 0.020
PCG plan-1 C4 0.020
PCG plan-1 N7 0.020
PCG plan-1 H8 0.020
PCG plan-1 C5 0.020
PCG plan-1 C6 0.020
PCG plan-1 N1 0.020
PCG plan-1 C2 0.020
PCG plan-1 N3 0.020
PCG plan-1 O6 0.020
PCG plan-1 HN1 0.020
PCG plan-1 N2 0.020
PCG plan-1 HN22 0.020
PCG plan-1 HN21 0.020
PCG plan-2 N2 0.020
PCG plan-2 C2 0.020
PCG plan-2 HN21 0.020
PCG plan-2 HN22 0.020
# ------------------------------------------------------
|
