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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
G2L G2L '3'-O-METHYOXYETHYL-GUANOSINE-5'-MONO' RNA 46 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G2L
#
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
G2L OP3 O OP -0.666 0.000 0.000 0.000
G2L P P P 0.000 -0.177 1.035 1.089
G2L OP1 O OP -0.666 0.715 2.253 0.976
G2L OP2 O OP -0.666 -0.005 0.234 2.361
G2L "O5'" O O2 0.000 -1.765 1.346 1.069
G2L "C5'" C CH2 0.000 -2.669 0.260 1.171
G2L "H5'" H H 0.000 -2.508 -0.269 2.113
G2L "H5''" H H 0.000 -2.516 -0.428 0.337
G2L "C4'" C CH1 0.000 -4.086 0.801 1.129
G2L "H4'" H H 0.000 -4.226 1.521 1.947
G2L "C3'" C CH1 0.000 -5.150 -0.280 1.220
G2L "H3'" H H 0.000 -4.851 -1.143 0.610
G2L "C2'" C CH1 0.000 -6.352 0.398 0.588
G2L "H2'" H H 0.000 -7.022 -0.339 0.124
G2L "O2'" O OH1 0.000 -7.051 1.200 1.538
G2L "HO2'" H H 0.000 -7.682 1.767 1.076
G2L "C1'" C CH1 0.000 -5.716 1.303 -0.467
G2L "H1'" H H 0.000 -6.199 2.289 -0.422
G2L "O4'" O O2 0.000 -4.321 1.456 -0.129
G2L N9 N NR5 0.000 -5.832 0.787 -1.832
G2L C4 C CR56 0.000 -6.807 1.072 -2.744
G2L C5 C CR56 0.000 -6.470 0.345 -3.860
G2L N7 N NRD5 0.000 -5.328 -0.377 -3.676
G2L C8 C CR15 0.000 -4.967 -0.090 -2.442
G2L H8 H H 0.000 -4.086 -0.499 -1.961
G2L N3 N NRD6 0.000 -7.860 1.898 -2.551
G2L C2 C CR6 0.000 -8.643 1.988 -3.604
G2L N2 N NH2 0.000 -9.765 2.775 -3.611
G2L H22 H H 0.000 -10.582 2.496 -4.140
G2L H21 H H 0.000 -9.784 3.641 -3.086
G2L N1 N NR16 0.000 -8.390 1.283 -4.805
G2L H1 H H 0.000 -9.064 1.414 -5.587
G2L C6 C CR6 0.000 -7.306 0.423 -5.026
G2L O6 O O 0.000 -7.085 -0.187 -6.065
G2L "O3'" O O2 0.000 -5.373 -0.696 2.550
G2L "CA'" C CH2 0.000 -6.443 -1.625 2.627
G2L "HA'1" H H 0.000 -6.216 -2.497 2.011
G2L "HA'2" H H 0.000 -7.362 -1.156 2.268
G2L "CB'" C CH2 0.000 -6.623 -2.054 4.070
G2L "HB'1" H H 0.000 -7.453 -2.760 4.142
G2L "HB'2" H H 0.000 -6.834 -1.181 4.690
G2L "OC'" O O2 0.000 -5.428 -2.680 4.520
G2L "CD'" C CH3 0.000 -5.531 -3.084 5.878
G2L "HD'3" H H 0.000 -6.504 -3.458 6.061
G2L "HD'2" H H 0.000 -4.818 -3.841 6.075
G2L "HD'1" H H 0.000 -5.348 -2.253 6.508
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
G2L OP3 n/a P START
G2L P OP3 "O5'" .
G2L OP1 P . .
G2L OP2 P . .
G2L "O5'" P "C5'" .
G2L "C5'" "O5'" "C4'" .
G2L "H5'" "C5'" . .
G2L "H5''" "C5'" . .
G2L "C4'" "C5'" "C3'" .
G2L "H4'" "C4'" . .
G2L "C3'" "C4'" "O3'" .
G2L "H3'" "C3'" . .
G2L "C2'" "C3'" "C1'" .
G2L "H2'" "C2'" . .
G2L "O2'" "C2'" "HO2'" .
G2L "HO2'" "O2'" . .
G2L "C1'" "C2'" N9 .
G2L "H1'" "C1'" . .
G2L "O4'" "C1'" . .
G2L N9 "C1'" C4 .
G2L C4 N9 N3 .
G2L C5 C4 N7 .
G2L N7 C5 C8 .
G2L C8 N7 H8 .
G2L H8 C8 . .
G2L N3 C4 C2 .
G2L C2 N3 N1 .
G2L N2 C2 H21 .
G2L H22 N2 . .
G2L H21 N2 . .
G2L N1 C2 C6 .
G2L H1 N1 . .
G2L C6 N1 O6 .
G2L O6 C6 . .
G2L "O3'" "C3'" . END
G2L "CA'" "O3'" "CB'" .
G2L "HA'1" "CA'" . .
G2L "HA'2" "CA'" . .
G2L "CB'" "CA'" "OC'" .
G2L "HB'1" "CB'" . .
G2L "HB'2" "CB'" . .
G2L "OC'" "CB'" "CD'" .
G2L "CD'" "OC'" "HD'1" .
G2L "HD'3" "CD'" . .
G2L "HD'2" "CD'" . .
G2L "HD'1" "CD'" . .
G2L "C4'" "O4'" . ADD
G2L N9 C8 . ADD
G2L 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
G2L P OP3 deloc 1.510 0.020
G2L OP1 P deloc 1.510 0.020
G2L OP2 P deloc 1.510 0.020
G2L "O5'" P single 1.610 0.020
G2L "C5'" "O5'" single 1.426 0.020
G2L "C4'" "C5'" single 1.524 0.020
G2L "H5'" "C5'" single 1.092 0.020
G2L "H5''" "C5'" single 1.092 0.020
G2L "C4'" "O4'" single 1.426 0.020
G2L "C3'" "C4'" single 1.524 0.020
G2L "H4'" "C4'" single 1.099 0.020
G2L "O4'" "C1'" single 1.426 0.020
G2L "O3'" "C3'" single 1.426 0.020
G2L "C2'" "C3'" single 1.524 0.020
G2L "H3'" "C3'" single 1.099 0.020
G2L "CA'" "O3'" single 1.426 0.020
G2L "O2'" "C2'" single 1.432 0.020
G2L "C1'" "C2'" single 1.524 0.020
G2L "H2'" "C2'" single 1.099 0.020
G2L "HO2'" "O2'" single 0.967 0.020
G2L N9 "C1'" single 1.485 0.020
G2L "H1'" "C1'" single 1.099 0.020
G2L N9 C8 single 1.337 0.020
G2L C4 N9 single 1.337 0.020
G2L C8 N7 double 1.350 0.020
G2L H8 C8 single 1.083 0.020
G2L N7 C5 single 1.350 0.020
G2L C5 C6 single 1.490 0.020
G2L C5 C4 double 1.490 0.020
G2L O6 C6 double 1.250 0.020
G2L C6 N1 single 1.337 0.020
G2L N1 C2 single 1.337 0.020
G2L H1 N1 single 1.040 0.020
G2L N2 C2 single 1.355 0.020
G2L C2 N3 double 1.350 0.020
G2L H21 N2 single 1.010 0.020
G2L H22 N2 single 1.010 0.020
G2L N3 C4 single 1.355 0.020
G2L "CB'" "CA'" single 1.524 0.020
G2L "HA'1" "CA'" single 1.092 0.020
G2L "HA'2" "CA'" single 1.092 0.020
G2L "OC'" "CB'" single 1.426 0.020
G2L "HB'1" "CB'" single 1.092 0.020
G2L "HB'2" "CB'" single 1.092 0.020
G2L "CD'" "OC'" single 1.426 0.020
G2L "HD'1" "CD'" single 1.059 0.020
G2L "HD'2" "CD'" single 1.059 0.020
G2L "HD'3" "CD'" single 1.059 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
G2L OP3 P OP1 119.900 3.000
G2L OP3 P OP2 119.900 3.000
G2L OP3 P "O5'" 108.200 3.000
G2L OP1 P OP2 119.900 3.000
G2L OP1 P "O5'" 108.200 3.000
G2L OP2 P "O5'" 108.200 3.000
G2L P "O5'" "C5'" 120.500 3.000
G2L "O5'" "C5'" "H5'" 109.470 3.000
G2L "O5'" "C5'" "H5''" 109.470 3.000
G2L "O5'" "C5'" "C4'" 109.470 3.000
G2L "H5'" "C5'" "H5''" 107.900 3.000
G2L "H5'" "C5'" "C4'" 109.470 3.000
G2L "H5''" "C5'" "C4'" 109.470 3.000
G2L "C5'" "C4'" "H4'" 108.340 3.000
G2L "C5'" "C4'" "C3'" 111.000 3.000
G2L "C5'" "C4'" "O4'" 109.470 3.000
G2L "H4'" "C4'" "C3'" 108.340 3.000
G2L "H4'" "C4'" "O4'" 109.470 3.000
G2L "C3'" "C4'" "O4'" 109.470 3.000
G2L "C4'" "C3'" "H3'" 108.340 3.000
G2L "C4'" "C3'" "C2'" 111.000 3.000
G2L "C4'" "C3'" "O3'" 109.470 3.000
G2L "H3'" "C3'" "C2'" 108.340 3.000
G2L "H3'" "C3'" "O3'" 109.470 3.000
G2L "C2'" "C3'" "O3'" 109.470 3.000
G2L "C3'" "C2'" "H2'" 108.340 3.000
G2L "C3'" "C2'" "O2'" 109.470 3.000
G2L "C3'" "C2'" "C1'" 111.000 3.000
G2L "H2'" "C2'" "O2'" 109.470 3.000
G2L "H2'" "C2'" "C1'" 108.340 3.000
G2L "O2'" "C2'" "C1'" 109.470 3.000
G2L "C2'" "O2'" "HO2'" 109.470 3.000
G2L "C2'" "C1'" "H1'" 108.340 3.000
G2L "C2'" "C1'" "O4'" 109.470 3.000
G2L "C2'" "C1'" N9 109.470 3.000
G2L "H1'" "C1'" "O4'" 109.470 3.000
G2L "H1'" "C1'" N9 109.470 3.000
G2L "O4'" "C1'" N9 109.470 3.000
G2L "C1'" "O4'" "C4'" 111.800 3.000
G2L "C1'" N9 C4 126.000 3.000
G2L "C1'" N9 C8 126.000 3.000
G2L C4 N9 C8 108.000 3.000
G2L N9 C4 C5 108.000 3.000
G2L N9 C4 N3 132.000 3.000
G2L C5 C4 N3 120.000 3.000
G2L C4 C5 N7 108.000 3.000
G2L C4 C5 C6 120.000 3.000
G2L N7 C5 C6 132.000 3.000
G2L C5 N7 C8 108.000 3.000
G2L N7 C8 H8 126.000 3.000
G2L N7 C8 N9 108.000 3.000
G2L H8 C8 N9 126.000 3.000
G2L C4 N3 C2 120.000 3.000
G2L N3 C2 N2 120.000 3.000
G2L N3 C2 N1 120.000 3.000
G2L N2 C2 N1 120.000 3.000
G2L C2 N2 H22 120.000 3.000
G2L C2 N2 H21 120.000 3.000
G2L H22 N2 H21 120.000 3.000
G2L C2 N1 H1 120.000 3.000
G2L C2 N1 C6 120.000 3.000
G2L H1 N1 C6 120.000 3.000
G2L N1 C6 O6 120.000 3.000
G2L N1 C6 C5 120.000 3.000
G2L O6 C6 C5 120.000 3.000
G2L "C3'" "O3'" "CA'" 111.800 3.000
G2L "O3'" "CA'" "HA'1" 109.470 3.000
G2L "O3'" "CA'" "HA'2" 109.470 3.000
G2L "O3'" "CA'" "CB'" 109.470 3.000
G2L "HA'1" "CA'" "HA'2" 107.900 3.000
G2L "HA'1" "CA'" "CB'" 109.470 3.000
G2L "HA'2" "CA'" "CB'" 109.470 3.000
G2L "CA'" "CB'" "HB'1" 109.470 3.000
G2L "CA'" "CB'" "HB'2" 109.470 3.000
G2L "CA'" "CB'" "OC'" 109.470 3.000
G2L "HB'1" "CB'" "HB'2" 107.900 3.000
G2L "HB'1" "CB'" "OC'" 109.470 3.000
G2L "HB'2" "CB'" "OC'" 109.470 3.000
G2L "CB'" "OC'" "CD'" 111.800 3.000
G2L "OC'" "CD'" "HD'3" 109.470 3.000
G2L "OC'" "CD'" "HD'2" 109.470 3.000
G2L "OC'" "CD'" "HD'1" 109.470 3.000
G2L "HD'3" "CD'" "HD'2" 109.470 3.000
G2L "HD'3" "CD'" "HD'1" 109.470 3.000
G2L "HD'2" "CD'" "HD'1" 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
G2L var_1 OP3 P "O5'" "C5'" 53.166 20.000 1
G2L var_2 P "O5'" "C5'" "C4'" -179.979 20.000 1
G2L var_3 "O5'" "C5'" "C4'" "C3'" 179.549 20.000 3
G2L var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
G2L var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
G2L var_6 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
G2L var_7 "C3'" "C2'" "O2'" "HO2'" 167.522 20.000 1
G2L var_8 "C3'" "C2'" "C1'" N9 90.000 20.000 3
G2L var_9 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
G2L var_10 "C2'" "C1'" N9 C4 93.518 20.000 1
G2L CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
G2L CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
G2L CONST_3 N9 C4 C5 N7 0.000 0.000 0
G2L CONST_4 C4 C5 C6 N1 0.000 0.000 0
G2L CONST_5 C4 C5 N7 C8 0.000 0.000 0
G2L CONST_6 C5 N7 C8 N9 0.000 0.000 0
G2L CONST_7 N9 C4 N3 C2 180.000 0.000 0
G2L CONST_8 C4 N3 C2 N1 0.000 0.000 0
G2L CONST_9 N3 C2 N2 H21 33.190 0.000 0
G2L CONST_10 N3 C2 N1 C6 0.000 0.000 0
G2L CONST_11 C2 N1 C6 O6 180.000 0.000 0
G2L var_11 "C3'" "O3'" "CA'" "CB'" 179.029 20.000 1
G2L var_12 "O3'" "CA'" "CB'" "OC'" -60.847 20.000 3
G2L var_13 "CA'" "CB'" "OC'" "CD'" 178.993 20.000 1
G2L var_14 "CB'" "OC'" "CD'" "HD'1" -81.262 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
G2L chir_01 "C4'" "C5'" "O4'" "C3'" negativ
G2L chir_02 "C3'" "C4'" "O3'" "C2'" negativ
G2L chir_03 "C2'" "C3'" "O2'" "C1'" negativ
G2L 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
G2L plan-1 N9 0.020
G2L plan-1 "C1'" 0.020
G2L plan-1 C8 0.020
G2L plan-1 C4 0.020
G2L plan-1 N7 0.020
G2L plan-1 H8 0.020
G2L plan-1 C5 0.020
G2L plan-1 C6 0.020
G2L plan-1 N1 0.020
G2L plan-1 C2 0.020
G2L plan-1 N3 0.020
G2L plan-1 O6 0.020
G2L plan-1 H1 0.020
G2L plan-1 N2 0.020
G2L plan-1 H22 0.020
G2L plan-1 H21 0.020
G2L plan-2 N2 0.020
G2L plan-2 C2 0.020
G2L plan-2 H21 0.020
G2L plan-2 H22 0.020
# ------------------------------------------------------
|
