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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
C2G C2G '. ' non-polymer 49 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C2G
#
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
C2G O2B O OP -0.500 0.000 0.000 0.000
C2G PB P P 0.000 -0.610 0.120 -1.346
C2G O1B O OP -0.500 -0.787 -1.232 -1.929
C2G O3B O O2 0.000 0.353 0.991 -2.295
C2G C3G C CH2 0.000 1.602 0.302 -2.363
C2G H3G1 H H 0.000 1.444 -0.695 -2.780
C2G H3G2 H H 0.000 2.023 0.213 -1.360
C2G C2G C CH1 0.000 2.569 1.082 -3.257
C2G H2G H H 0.000 2.144 1.172 -4.266
C2G O2G O OH1 0.000 2.774 2.386 -2.709
C2G HOG H H 0.000 3.149 2.306 -1.821
C2G C1G C CH2 0.000 3.906 0.344 -3.329
C2G H1G1 H H 0.000 3.748 -0.654 -3.746
C2G H1G2 H H 0.000 4.327 0.255 -2.326
C2G O1G O OH1 0.000 4.809 1.072 -4.164
C2G H1G H H 0.000 5.654 0.604 -4.209
C2G O3A O O2 0.000 -2.043 0.843 -1.224
C2G PA P P 0.000 -2.950 -0.079 -0.265
C2G O1A O OP -0.500 -3.091 -1.427 -0.866
C2G O2A O OP -0.500 -2.304 -0.195 1.065
C2G "O5'" O O2 0.000 -4.405 0.588 -0.098
C2G "C5'" C CH2 0.000 -5.158 -0.272 0.759
C2G HC51 H H 0.000 -4.655 -0.353 1.724
C2G HC52 H H 0.000 -5.234 -1.262 0.304
C2G "C4'" C CH1 0.000 -6.559 0.308 0.959
C2G HC4 H H 0.000 -6.499 1.299 1.429
C2G "C3'" C CH1 0.000 -7.419 -0.643 1.820
C2G HC3 H H 0.000 -7.044 -1.673 1.747
C2G "O3'" O OH1 0.000 -7.435 -0.212 3.182
C2G HO3 H H 0.000 -7.978 -0.817 3.704
C2G "C2'" C CH1 0.000 -8.833 -0.537 1.200
C2G HC2 H H 0.000 -9.160 -1.515 0.819
C2G "O2'" O OH1 0.000 -9.765 -0.038 2.161
C2G HO2 H H 0.000 -9.815 -0.650 2.908
C2G "O4'" O O2 0.000 -7.254 0.394 -0.304
C2G "C1'" C CH1 0.000 -8.655 0.464 0.037
C2G HC1 H H 0.000 -8.919 1.480 0.363
C2G N1 N NR6 0.000 -9.479 0.067 -1.107
C2G C6 C CR16 0.000 -10.419 0.924 -1.595
C2G HC6 H H 0.000 -10.564 1.896 -1.138
C2G C5 C CR16 0.000 -11.170 0.548 -2.658
C2G HC5 H H 0.000 -11.916 1.217 -3.068
C2G C4 C CR6 0.000 -10.966 -0.727 -3.221
C2G N4 N NH2 0.000 -11.719 -1.136 -4.298
C2G HN42 H H 0.000 -12.427 -0.526 -4.690
C2G HN41 H H 0.000 -11.571 -2.051 -4.708
C2G N3 N NRD6 0.000 -10.039 -1.527 -2.712
C2G C2 C CR6 0.000 -9.304 -1.141 -1.670
C2G O2 O O 0.000 -8.458 -1.896 -1.221
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
C2G O2B n/a PB START
C2G PB O2B O3A .
C2G O1B PB . .
C2G O3B PB C3G .
C2G C3G O3B C2G .
C2G H3G1 C3G . .
C2G H3G2 C3G . .
C2G C2G C3G C1G .
C2G H2G C2G . .
C2G O2G C2G HOG .
C2G HOG O2G . .
C2G C1G C2G O1G .
C2G H1G1 C1G . .
C2G H1G2 C1G . .
C2G O1G C1G H1G .
C2G H1G O1G . .
C2G O3A PB PA .
C2G PA O3A "O5'" .
C2G O1A PA . .
C2G O2A PA . .
C2G "O5'" PA "C5'" .
C2G "C5'" "O5'" "C4'" .
C2G HC51 "C5'" . .
C2G HC52 "C5'" . .
C2G "C4'" "C5'" "O4'" .
C2G HC4 "C4'" . .
C2G "C3'" "C4'" "C2'" .
C2G HC3 "C3'" . .
C2G "O3'" "C3'" HO3 .
C2G HO3 "O3'" . .
C2G "C2'" "C3'" "O2'" .
C2G HC2 "C2'" . .
C2G "O2'" "C2'" HO2 .
C2G HO2 "O2'" . .
C2G "O4'" "C4'" "C1'" .
C2G "C1'" "O4'" N1 .
C2G HC1 "C1'" . .
C2G N1 "C1'" C6 .
C2G C6 N1 C5 .
C2G HC6 C6 . .
C2G C5 C6 C4 .
C2G HC5 C5 . .
C2G C4 C5 N3 .
C2G N4 C4 HN41 .
C2G HN42 N4 . .
C2G HN41 N4 . .
C2G N3 C4 C2 .
C2G C2 N3 O2 .
C2G O2 C2 . END
C2G N1 C2 . ADD
C2G "C1'" "C2'" . 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
C2G N1 C2 single 1.410 0.020
C2G C6 N1 single 1.337 0.020
C2G N1 "C1'" single 1.465 0.020
C2G C2 N3 single 1.350 0.020
C2G O2 C2 double 1.250 0.020
C2G N3 C4 double 1.350 0.020
C2G C4 C5 single 1.390 0.020
C2G N4 C4 single 1.355 0.020
C2G C5 C6 double 1.390 0.020
C2G HC5 C5 single 1.083 0.020
C2G HC6 C6 single 1.083 0.020
C2G HN41 N4 single 1.010 0.020
C2G HN42 N4 single 1.010 0.020
C2G "C1'" "C2'" single 1.524 0.020
C2G "C1'" "O4'" single 1.426 0.020
C2G HC1 "C1'" single 1.099 0.020
C2G "O2'" "C2'" single 1.432 0.020
C2G "C2'" "C3'" single 1.524 0.020
C2G HC2 "C2'" single 1.099 0.020
C2G HO2 "O2'" single 0.967 0.020
C2G "C3'" "C4'" single 1.524 0.020
C2G "O3'" "C3'" single 1.432 0.020
C2G HC3 "C3'" single 1.099 0.020
C2G "O4'" "C4'" single 1.426 0.020
C2G "C4'" "C5'" single 1.524 0.020
C2G HC4 "C4'" single 1.099 0.020
C2G HO3 "O3'" single 0.967 0.020
C2G "C5'" "O5'" single 1.426 0.020
C2G HC51 "C5'" single 1.092 0.020
C2G HC52 "C5'" single 1.092 0.020
C2G "O5'" PA single 1.610 0.020
C2G O1A PA deloc 1.510 0.020
C2G O2A PA deloc 1.510 0.020
C2G PA O3A single 1.610 0.020
C2G O3A PB single 1.610 0.020
C2G O1B PB deloc 1.510 0.020
C2G PB O2B deloc 1.510 0.020
C2G O3B PB single 1.610 0.020
C2G C3G O3B single 1.426 0.020
C2G O1G C1G single 1.432 0.020
C2G H1G O1G single 0.967 0.020
C2G C1G C2G single 1.524 0.020
C2G H1G1 C1G single 1.092 0.020
C2G H1G2 C1G single 1.092 0.020
C2G O2G C2G single 1.432 0.020
C2G C2G C3G single 1.524 0.020
C2G H2G C2G single 1.099 0.020
C2G HOG O2G single 0.967 0.020
C2G H3G1 C3G single 1.092 0.020
C2G H3G2 C3G single 1.092 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
C2G O2B PB O1B 119.900 3.000
C2G O2B PB O3B 108.200 3.000
C2G O2B PB O3A 108.200 3.000
C2G O1B PB O3B 108.200 3.000
C2G O1B PB O3A 108.200 3.000
C2G O3B PB O3A 102.600 3.000
C2G PB O3B C3G 120.500 3.000
C2G O3B C3G H3G1 109.470 3.000
C2G O3B C3G H3G2 109.470 3.000
C2G O3B C3G C2G 109.470 3.000
C2G H3G1 C3G H3G2 107.900 3.000
C2G H3G1 C3G C2G 109.470 3.000
C2G H3G2 C3G C2G 109.470 3.000
C2G C3G C2G H2G 108.340 3.000
C2G C3G C2G O2G 109.470 3.000
C2G C3G C2G C1G 109.470 3.000
C2G H2G C2G O2G 109.470 3.000
C2G H2G C2G C1G 108.340 3.000
C2G O2G C2G C1G 109.470 3.000
C2G C2G O2G HOG 109.470 3.000
C2G C2G C1G H1G1 109.470 3.000
C2G C2G C1G H1G2 109.470 3.000
C2G C2G C1G O1G 109.470 3.000
C2G H1G1 C1G H1G2 107.900 3.000
C2G H1G1 C1G O1G 109.470 3.000
C2G H1G2 C1G O1G 109.470 3.000
C2G C1G O1G H1G 109.470 3.000
C2G PB O3A PA 120.500 3.000
C2G O3A PA O1A 108.200 3.000
C2G O3A PA O2A 108.200 3.000
C2G O3A PA "O5'" 102.600 3.000
C2G O1A PA O2A 119.900 3.000
C2G O1A PA "O5'" 108.200 3.000
C2G O2A PA "O5'" 108.200 3.000
C2G PA "O5'" "C5'" 120.500 3.000
C2G "O5'" "C5'" HC51 109.470 3.000
C2G "O5'" "C5'" HC52 109.470 3.000
C2G "O5'" "C5'" "C4'" 109.470 3.000
C2G HC51 "C5'" HC52 107.900 3.000
C2G HC51 "C5'" "C4'" 109.470 3.000
C2G HC52 "C5'" "C4'" 109.470 3.000
C2G "C5'" "C4'" HC4 108.340 3.000
C2G "C5'" "C4'" "C3'" 111.000 3.000
C2G "C5'" "C4'" "O4'" 109.470 3.000
C2G HC4 "C4'" "C3'" 108.340 3.000
C2G HC4 "C4'" "O4'" 109.470 3.000
C2G "C3'" "C4'" "O4'" 109.470 3.000
C2G "C4'" "C3'" HC3 108.340 3.000
C2G "C4'" "C3'" "O3'" 109.470 3.000
C2G "C4'" "C3'" "C2'" 111.000 3.000
C2G HC3 "C3'" "O3'" 109.470 3.000
C2G HC3 "C3'" "C2'" 108.340 3.000
C2G "O3'" "C3'" "C2'" 109.470 3.000
C2G "C3'" "O3'" HO3 109.470 3.000
C2G "C3'" "C2'" HC2 108.340 3.000
C2G "C3'" "C2'" "O2'" 109.470 3.000
C2G "C3'" "C2'" "C1'" 111.000 3.000
C2G HC2 "C2'" "O2'" 109.470 3.000
C2G HC2 "C2'" "C1'" 108.340 3.000
C2G "O2'" "C2'" "C1'" 109.470 3.000
C2G "C2'" "O2'" HO2 109.470 3.000
C2G "C4'" "O4'" "C1'" 111.800 3.000
C2G "O4'" "C1'" HC1 109.470 3.000
C2G "O4'" "C1'" N1 109.470 3.000
C2G "O4'" "C1'" "C2'" 109.470 3.000
C2G HC1 "C1'" N1 109.470 3.000
C2G HC1 "C1'" "C2'" 108.340 3.000
C2G N1 "C1'" "C2'" 109.470 3.000
C2G "C1'" N1 C6 120.000 3.000
C2G "C1'" N1 C2 120.000 3.000
C2G C6 N1 C2 120.000 3.000
C2G N1 C6 HC6 120.000 3.000
C2G N1 C6 C5 120.000 3.000
C2G HC6 C6 C5 120.000 3.000
C2G C6 C5 HC5 120.000 3.000
C2G C6 C5 C4 120.000 3.000
C2G HC5 C5 C4 120.000 3.000
C2G C5 C4 N4 120.000 3.000
C2G C5 C4 N3 120.000 3.000
C2G N4 C4 N3 120.000 3.000
C2G C4 N4 HN42 120.000 3.000
C2G C4 N4 HN41 120.000 3.000
C2G HN42 N4 HN41 120.000 3.000
C2G C4 N3 C2 120.000 3.000
C2G N3 C2 O2 120.000 3.000
C2G N3 C2 N1 120.000 3.000
C2G O2 C2 N1 120.000 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
C2G var_1 O2B PB O3B C3G 59.955 20.000 1
C2G var_2 PB O3B C3G C2G 179.944 20.000 1
C2G var_3 O3B C3G C2G C1G 179.998 20.000 3
C2G var_4 C3G C2G O2G HOG 60.076 20.000 1
C2G var_5 C3G C2G C1G O1G 179.989 20.000 3
C2G var_6 C2G C1G O1G H1G 179.979 20.000 1
C2G var_7 O2B PB O3A PA -59.949 20.000 1
C2G var_8 PB O3A PA "O5'" -179.987 20.000 1
C2G var_9 O3A PA "O5'" "C5'" 179.996 20.000 1
C2G var_10 PA "O5'" "C5'" "C4'" -179.987 20.000 1
C2G var_11 "O5'" "C5'" "C4'" "O4'" 61.380 20.000 3
C2G var_12 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
C2G var_13 "C4'" "C3'" "O3'" HO3 179.936 20.000 1
C2G var_14 "C4'" "C3'" "C2'" "O2'" -120.000 20.000 3
C2G var_15 "C3'" "C2'" "O2'" HO2 -61.496 20.000 1
C2G var_16 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
C2G var_17 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
C2G var_18 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
C2G var_19 "O4'" "C1'" N1 C6 -122.923 20.000 1
C2G CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
C2G CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
C2G CONST_3 N1 C6 C5 C4 0.000 0.000 0
C2G CONST_4 C6 C5 C4 N3 0.000 0.000 0
C2G CONST_5 C5 C4 N4 HN41 179.694 0.000 0
C2G CONST_6 C5 C4 N3 C2 0.000 0.000 0
C2G CONST_7 C4 N3 C2 O2 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
C2G chir_01 "C1'" N1 "C2'" "O4'" negativ
C2G chir_02 "C2'" "C1'" "O2'" "C3'" positiv
C2G chir_03 "C3'" "C2'" "C4'" "O3'" negativ
C2G chir_04 "C4'" "C3'" "O4'" "C5'" positiv
C2G chir_05 C2G C1G O2G C3G 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
C2G plan-1 N1 0.020
C2G plan-1 C2 0.020
C2G plan-1 C6 0.020
C2G plan-1 "C1'" 0.020
C2G plan-1 N3 0.020
C2G plan-1 C4 0.020
C2G plan-1 C5 0.020
C2G plan-1 O2 0.020
C2G plan-1 N4 0.020
C2G plan-1 HC5 0.020
C2G plan-1 HC6 0.020
C2G plan-1 HN42 0.020
C2G plan-1 HN41 0.020
C2G plan-2 N4 0.020
C2G plan-2 C4 0.020
C2G plan-2 HN41 0.020
C2G plan-2 HN42 0.020
# ------------------------------------------------------
|
