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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
M2G M2G 'N2-DIMETHYLGUANOSINE-5'-MONOPHOSPHAT' RNA 42 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M2G
#
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
M2G OP3 O OP -0.666 0.000 0.000 0.000
M2G P P P 0.000 -1.135 0.308 -0.951
M2G OP1 O OP -0.666 -1.438 -0.916 -1.787
M2G OP2 O OP -0.666 -0.736 1.451 -1.858
M2G "O5'" O O2 0.000 -2.443 0.721 -0.110
M2G "C5'" C CH2 0.000 -2.769 -0.393 0.722
M2G "H5'" H H 0.000 -1.930 -0.605 1.388
M2G "H5''" H H 0.000 -2.967 -1.267 0.098
M2G "C4'" C CH1 0.000 -4.012 -0.065 1.552
M2G "H4'" H H 0.000 -3.822 0.805 2.196
M2G "C3'" C CH1 0.000 -4.429 -1.282 2.405
M2G "H3'" H H 0.000 -4.062 -2.214 1.951
M2G "C2'" C CH1 0.000 -5.975 -1.243 2.385
M2G "H2'" H H 0.000 -6.377 -2.154 1.922
M2G "O2'" O OH1 0.000 -6.487 -1.087 3.710
M2G "HO2'" H H 0.000 -6.218 -1.843 4.249
M2G "C1'" C CH1 0.000 -6.305 -0.007 1.521
M2G "H1'" H H 0.000 -6.469 0.872 2.159
M2G "O4'" O O2 0.000 -5.141 0.186 0.690
M2G N9 N NR5 0.000 -7.486 -0.263 0.693
M2G C4 C CR56 0.000 -8.784 0.010 1.028
M2G C5 C CR56 0.000 -9.561 -0.402 -0.061
M2G N7 N NRD5 0.000 -8.713 -0.900 -0.994
M2G C8 C CR15 0.000 -7.492 -0.820 -0.552
M2G H8 H H 0.000 -6.612 -1.147 -1.093
M2G N3 N NRD6 0.000 -9.378 0.545 2.100
M2G C2 C CR6 0.000 -10.683 0.693 2.151
M2G N2 N N 0.000 -11.247 1.248 3.272
M2G CM2 C CH3 0.000 -12.700 1.423 3.352
M2G HM23 H H 0.000 -13.026 2.053 2.565
M2G HM22 H H 0.000 -13.176 0.480 3.267
M2G HM21 H H 0.000 -12.954 1.862 4.282
M2G CM1 C CH3 0.000 -10.398 1.666 4.390
M2G HM13 H H 0.000 -9.863 0.830 4.761
M2G HM12 H H 0.000 -9.711 2.403 4.059
M2G HM11 H H 0.000 -11.000 2.069 5.163
M2G N1 N NR16 0.000 -11.492 0.306 1.126
M2G HN1 H H 0.000 -12.522 0.429 1.205
M2G C6 C CR6 0.000 -10.964 -0.237 0.008
M2G O6 O O 0.000 -11.680 -0.583 -0.917
M2G "O3'" O OH1 0.000 -3.940 -1.151 3.741
M2G "HO3'" H H 0.000 -4.231 -1.936 4.224
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
M2G OP3 n/a P START
M2G P OP3 "O5'" .
M2G OP1 P . .
M2G OP2 P . .
M2G "O5'" P "C5'" .
M2G "C5'" "O5'" "C4'" .
M2G "H5'" "C5'" . .
M2G "H5''" "C5'" . .
M2G "C4'" "C5'" "C3'" .
M2G "H4'" "C4'" . .
M2G "C3'" "C4'" "O3'" .
M2G "H3'" "C3'" . .
M2G "C2'" "C3'" "C1'" .
M2G "H2'" "C2'" . .
M2G "O2'" "C2'" "HO2'" .
M2G "HO2'" "O2'" . .
M2G "C1'" "C2'" N9 .
M2G "H1'" "C1'" . .
M2G "O4'" "C1'" . .
M2G N9 "C1'" C4 .
M2G C4 N9 N3 .
M2G C5 C4 N7 .
M2G N7 C5 C8 .
M2G C8 N7 H8 .
M2G H8 C8 . .
M2G N3 C4 C2 .
M2G C2 N3 N1 .
M2G N2 C2 CM1 .
M2G CM2 N2 HM21 .
M2G HM23 CM2 . .
M2G HM22 CM2 . .
M2G HM21 CM2 . .
M2G CM1 N2 HM11 .
M2G HM13 CM1 . .
M2G HM12 CM1 . .
M2G HM11 CM1 . .
M2G N1 C2 C6 .
M2G HN1 N1 . .
M2G C6 N1 O6 .
M2G O6 C6 . .
M2G "O3'" "C3'" . END
M2G "HO3'" "O3'" . .
M2G "C4'" "O4'" . ADD
M2G N9 C8 . ADD
M2G 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
M2G OP1 P deloc 1.510 0.020
M2G OP2 P deloc 1.510 0.020
M2G P OP3 deloc 1.510 0.020
M2G "O5'" P single 1.610 0.020
M2G "C5'" "O5'" single 1.426 0.020
M2G "C4'" "C5'" single 1.524 0.020
M2G "H5'" "C5'" single 1.092 0.020
M2G "H5''" "C5'" single 1.092 0.020
M2G "C4'" "O4'" single 1.426 0.020
M2G "C3'" "C4'" single 1.524 0.020
M2G "H4'" "C4'" single 1.099 0.020
M2G "O4'" "C1'" single 1.426 0.020
M2G "O3'" "C3'" single 1.432 0.020
M2G "C2'" "C3'" single 1.524 0.020
M2G "H3'" "C3'" single 1.099 0.020
M2G "HO3'" "O3'" single 0.967 0.020
M2G "O2'" "C2'" single 1.432 0.020
M2G "C1'" "C2'" single 1.524 0.020
M2G "H2'" "C2'" single 1.099 0.020
M2G "HO2'" "O2'" single 0.967 0.020
M2G N9 "C1'" single 1.485 0.020
M2G "H1'" "C1'" single 1.099 0.020
M2G N9 C8 single 1.337 0.020
M2G C4 N9 single 1.337 0.020
M2G C8 N7 double 1.350 0.020
M2G H8 C8 single 1.083 0.020
M2G N7 C5 single 1.350 0.020
M2G C5 C6 single 1.490 0.020
M2G C5 C4 double 1.490 0.020
M2G O6 C6 double 1.250 0.020
M2G C6 N1 single 1.337 0.020
M2G N1 C2 single 1.337 0.020
M2G HN1 N1 single 1.040 0.020
M2G N2 C2 single 1.400 0.020
M2G C2 N3 double 1.350 0.020
M2G CM1 N2 single 1.455 0.020
M2G CM2 N2 single 1.455 0.020
M2G N3 C4 single 1.355 0.020
M2G HM11 CM1 single 1.059 0.020
M2G HM12 CM1 single 1.059 0.020
M2G HM13 CM1 single 1.059 0.020
M2G HM21 CM2 single 1.059 0.020
M2G HM22 CM2 single 1.059 0.020
M2G HM23 CM2 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
M2G OP3 P OP1 119.900 3.000
M2G OP3 P OP2 119.900 3.000
M2G OP3 P "O5'" 108.200 3.000
M2G OP1 P OP2 119.900 3.000
M2G OP1 P "O5'" 108.200 3.000
M2G OP2 P "O5'" 108.200 3.000
M2G P "O5'" "C5'" 120.500 3.000
M2G "O5'" "C5'" "H5'" 109.470 3.000
M2G "O5'" "C5'" "H5''" 109.470 3.000
M2G "O5'" "C5'" "C4'" 109.470 3.000
M2G "H5'" "C5'" "H5''" 107.900 3.000
M2G "H5'" "C5'" "C4'" 109.470 3.000
M2G "H5''" "C5'" "C4'" 109.470 3.000
M2G "C5'" "C4'" "H4'" 108.340 3.000
M2G "C5'" "C4'" "C3'" 111.000 3.000
M2G "C5'" "C4'" "O4'" 109.470 3.000
M2G "H4'" "C4'" "C3'" 108.340 3.000
M2G "H4'" "C4'" "O4'" 109.470 3.000
M2G "C3'" "C4'" "O4'" 109.470 3.000
M2G "C4'" "C3'" "H3'" 108.340 3.000
M2G "C4'" "C3'" "C2'" 111.000 3.000
M2G "C4'" "C3'" "O3'" 109.470 3.000
M2G "H3'" "C3'" "C2'" 108.340 3.000
M2G "H3'" "C3'" "O3'" 109.470 3.000
M2G "C2'" "C3'" "O3'" 109.470 3.000
M2G "C3'" "C2'" "H2'" 108.340 3.000
M2G "C3'" "C2'" "O2'" 109.470 3.000
M2G "C3'" "C2'" "C1'" 111.000 3.000
M2G "H2'" "C2'" "O2'" 109.470 3.000
M2G "H2'" "C2'" "C1'" 108.340 3.000
M2G "O2'" "C2'" "C1'" 109.470 3.000
M2G "C2'" "O2'" "HO2'" 109.470 3.000
M2G "C2'" "C1'" "H1'" 108.340 3.000
M2G "C2'" "C1'" "O4'" 109.470 3.000
M2G "C2'" "C1'" N9 109.470 3.000
M2G "H1'" "C1'" "O4'" 109.470 3.000
M2G "H1'" "C1'" N9 109.470 3.000
M2G "O4'" "C1'" N9 109.470 3.000
M2G "C1'" "O4'" "C4'" 111.800 3.000
M2G "C1'" N9 C4 126.000 3.000
M2G "C1'" N9 C8 126.000 3.000
M2G C4 N9 C8 108.000 3.000
M2G N9 C4 C5 108.000 3.000
M2G N9 C4 N3 132.000 3.000
M2G C5 C4 N3 120.000 3.000
M2G C4 C5 N7 108.000 3.000
M2G C4 C5 C6 120.000 3.000
M2G N7 C5 C6 132.000 3.000
M2G C5 N7 C8 108.000 3.000
M2G N7 C8 H8 126.000 3.000
M2G N7 C8 N9 108.000 3.000
M2G H8 C8 N9 126.000 3.000
M2G C4 N3 C2 120.000 3.000
M2G N3 C2 N2 120.000 3.000
M2G N3 C2 N1 120.000 3.000
M2G N2 C2 N1 120.000 3.000
M2G C2 N2 CM2 120.000 3.000
M2G C2 N2 CM1 120.000 3.000
M2G CM2 N2 CM1 120.000 3.000
M2G N2 CM2 HM23 109.470 3.000
M2G N2 CM2 HM22 109.470 3.000
M2G N2 CM2 HM21 109.470 3.000
M2G HM23 CM2 HM22 109.470 3.000
M2G HM23 CM2 HM21 109.470 3.000
M2G HM22 CM2 HM21 109.470 3.000
M2G N2 CM1 HM13 109.470 3.000
M2G N2 CM1 HM12 109.470 3.000
M2G N2 CM1 HM11 109.470 3.000
M2G HM13 CM1 HM12 109.470 3.000
M2G HM13 CM1 HM11 109.470 3.000
M2G HM12 CM1 HM11 109.470 3.000
M2G C2 N1 HN1 120.000 3.000
M2G C2 N1 C6 120.000 3.000
M2G HN1 N1 C6 120.000 3.000
M2G N1 C6 O6 120.000 3.000
M2G N1 C6 C5 120.000 3.000
M2G O6 C6 C5 120.000 3.000
M2G "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
M2G var_1 OP3 P "O5'" "C5'" -60.035 20.000 1
M2G var_2 P "O5'" "C5'" "C4'" -179.939 20.000 1
M2G var_3 "O5'" "C5'" "C4'" "C3'" 176.950 20.000 3
M2G var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
M2G var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
M2G var_6 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
M2G var_7 "C3'" "C2'" "O2'" "HO2'" -61.441 20.000 1
M2G var_8 "C3'" "C2'" "C1'" N9 150.000 20.000 3
M2G var_9 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
M2G var_10 "C2'" "C1'" N9 C4 91.487 20.000 1
M2G CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
M2G CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
M2G CONST_3 N9 C4 C5 N7 0.000 0.000 0
M2G CONST_4 C4 C5 C6 N1 0.000 0.000 0
M2G CONST_5 C4 C5 N7 C8 0.000 0.000 0
M2G CONST_6 C5 N7 C8 N9 0.000 0.000 0
M2G CONST_7 N9 C4 N3 C2 180.000 0.000 0
M2G CONST_8 C4 N3 C2 N1 0.000 0.000 0
M2G var_11 N3 C2 N2 CM1 -0.036 20.000 1
M2G var_12 C2 N2 CM2 HM21 179.951 20.000 1
M2G var_13 C2 N2 CM1 HM11 -179.979 20.000 1
M2G CONST_9 N3 C2 N1 C6 0.000 0.000 0
M2G CONST_10 C2 N1 C6 O6 180.000 0.000 0
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
M2G chir_01 "C4'" "C5'" "O4'" "C3'" negativ
M2G chir_02 "C3'" "C4'" "O3'" "C2'" negativ
M2G chir_03 "C2'" "C3'" "O2'" "C1'" negativ
M2G 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
M2G plan-1 N9 0.020
M2G plan-1 "C1'" 0.020
M2G plan-1 C8 0.020
M2G plan-1 C4 0.020
M2G plan-1 N7 0.020
M2G plan-1 H8 0.020
M2G plan-1 C5 0.020
M2G plan-1 C6 0.020
M2G plan-1 N1 0.020
M2G plan-1 C2 0.020
M2G plan-1 N3 0.020
M2G plan-1 O6 0.020
M2G plan-1 HN1 0.020
M2G plan-1 N2 0.020
M2G plan-2 N2 0.020
M2G plan-2 C2 0.020
M2G plan-2 CM1 0.020
M2G plan-2 CM2 0.020
# ------------------------------------------------------
|
