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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
CSG CSG '. ' non-polymer 42 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSG
#
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
CSG O3G O OP -0.666 0.000 0.000 0.000
CSG PG P P 0.000 -0.639 -0.918 1.019
CSG O1G O OP -0.666 -0.320 -0.424 2.413
CSG O2G O OP -0.666 -0.095 -2.320 0.844
CSG O3B O O2 0.000 -2.234 -0.930 0.805
CSG PB P P 0.000 -3.189 -1.043 -0.486
CSG O1B O OP -0.500 -3.185 0.248 -1.217
CSG O2B O OP -0.500 -2.691 -2.118 -1.378
CSG O3A O O2 0.000 -4.690 -1.389 -0.016
CSG PA P P 0.000 -5.977 -2.013 -0.754
CSG O1A O OP -0.500 -6.076 -1.461 -2.127
CSG O2A O OP -0.500 -5.840 -3.488 -0.823
CSG "O5'" O O2 0.000 -7.306 -1.636 0.074
CSG "C5'" C CH2 0.000 -8.622 -1.956 -0.380
CSG "H5'" H H 0.000 -8.714 -3.038 -0.491
CSG "H5'A" H H 0.000 -8.801 -1.476 -1.344
CSG "C4'" C CH1 0.000 -9.648 -1.457 0.639
CSG "H4'" H H 0.000 -9.415 -1.863 1.634
CSG "O4'" O O2 0.000 -9.637 -0.021 0.682
CSG "C3'" C CH1 0.000 -11.064 -1.891 0.214
CSG "H3'" H H 0.000 -11.031 -2.419 -0.750
CSG "O3'" O OH1 0.000 -11.657 -2.718 1.217
CSG "HO3'" H H 0.000 -11.158 -3.543 1.289
CSG "C2'" C CH1 0.000 -11.844 -0.561 0.077
CSG "H2'" H H 0.000 -11.872 -0.230 -0.971
CSG "N2'" N NH2 0.000 -13.202 -0.692 0.622
CSG HN2A H H 0.000 -13.470 -0.183 1.456
CSG "HN2'" H H 0.000 -13.881 -1.291 0.167
CSG "C1'" C CH1 0.000 -10.992 0.404 0.939
CSG "H1'" H H 0.000 -11.238 0.291 2.005
CSG N1 N NR6 0.000 -11.189 1.791 0.509
CSG C6 C CR16 0.000 -11.774 2.687 1.352
CSG H6 H H 0.000 -12.095 2.379 2.340
CSG C5 C CR16 0.000 -11.950 3.965 0.942
CSG H5 H H 0.000 -12.419 4.692 1.594
CSG C2 C CR6 0.000 -10.782 2.175 -0.716
CSG O2 O O 0.000 -10.255 1.361 -1.456
CSG N3 N NRD6 0.000 -10.945 3.430 -1.131
CSG C4 C CR6 0.000 -11.513 4.335 -0.347
CSG N4 N NH2 0.000 -11.675 5.629 -0.786
CSG HN4A H H 0.000 -11.361 5.898 -1.712
CSG HN4 H H 0.000 -12.109 6.323 -0.189
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
CSG O3G n/a PG START
CSG PG O3G O3B .
CSG O1G PG . .
CSG O2G PG . .
CSG O3B PG PB .
CSG PB O3B O3A .
CSG O1B PB . .
CSG O2B PB . .
CSG O3A PB PA .
CSG PA O3A "O5'" .
CSG O1A PA . .
CSG O2A PA . .
CSG "O5'" PA "C5'" .
CSG "C5'" "O5'" "C4'" .
CSG "H5'" "C5'" . .
CSG "H5'A" "C5'" . .
CSG "C4'" "C5'" "C3'" .
CSG "H4'" "C4'" . .
CSG "O4'" "C4'" . .
CSG "C3'" "C4'" "C2'" .
CSG "H3'" "C3'" . .
CSG "O3'" "C3'" "HO3'" .
CSG "HO3'" "O3'" . .
CSG "C2'" "C3'" "C1'" .
CSG "H2'" "C2'" . .
CSG "N2'" "C2'" "HN2'" .
CSG HN2A "N2'" . .
CSG "HN2'" "N2'" . .
CSG "C1'" "C2'" N1 .
CSG "H1'" "C1'" . .
CSG N1 "C1'" C2 .
CSG C6 N1 C5 .
CSG H6 C6 . .
CSG C5 C6 H5 .
CSG H5 C5 . .
CSG C2 N1 N3 .
CSG O2 C2 . .
CSG N3 C2 C4 .
CSG C4 N3 N4 .
CSG N4 C4 HN4 .
CSG HN4A N4 . .
CSG HN4 N4 . END
CSG C5 C4 . ADD
CSG "C1'" "O4'" . 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
CSG C5 C6 double 1.390 0.020
CSG C5 C4 single 1.390 0.020
CSG H5 C5 single 1.083 0.020
CSG C4 N3 double 1.350 0.020
CSG N4 C4 single 1.355 0.020
CSG HN4 N4 single 1.010 0.020
CSG HN4A N4 single 1.010 0.020
CSG N3 C2 single 1.350 0.020
CSG C2 N1 single 1.410 0.020
CSG O2 C2 double 1.250 0.020
CSG C6 N1 single 1.337 0.020
CSG H6 C6 single 1.083 0.020
CSG N1 "C1'" single 1.465 0.020
CSG "C1'" "O4'" single 1.426 0.020
CSG "C1'" "C2'" single 1.524 0.020
CSG "H1'" "C1'" single 1.099 0.020
CSG "O4'" "C4'" single 1.426 0.020
CSG "N2'" "C2'" single 1.450 0.020
CSG "C2'" "C3'" single 1.524 0.020
CSG "H2'" "C2'" single 1.099 0.020
CSG "HN2'" "N2'" single 1.010 0.020
CSG HN2A "N2'" single 1.010 0.020
CSG "C3'" "C4'" single 1.524 0.020
CSG "O3'" "C3'" single 1.432 0.020
CSG "H3'" "C3'" single 1.099 0.020
CSG "HO3'" "O3'" single 0.967 0.020
CSG "C4'" "C5'" single 1.524 0.020
CSG "H4'" "C4'" single 1.099 0.020
CSG "C5'" "O5'" single 1.426 0.020
CSG "H5'" "C5'" single 1.092 0.020
CSG "H5'A" "C5'" single 1.092 0.020
CSG "O5'" PA single 1.610 0.020
CSG O1A PA deloc 1.510 0.020
CSG O2A PA deloc 1.510 0.020
CSG PA O3A single 1.610 0.020
CSG O3A PB single 1.610 0.020
CSG O2B PB deloc 1.510 0.020
CSG O1B PB deloc 1.510 0.020
CSG PB O3B single 1.610 0.020
CSG O3B PG single 1.610 0.020
CSG PG O3G deloc 1.510 0.020
CSG O2G PG deloc 1.510 0.020
CSG O1G PG deloc 1.510 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
CSG O3G PG O1G 119.900 3.000
CSG O3G PG O2G 119.900 3.000
CSG O3G PG O3B 108.200 3.000
CSG O1G PG O2G 119.900 3.000
CSG O1G PG O3B 108.200 3.000
CSG O2G PG O3B 108.200 3.000
CSG PG O3B PB 120.500 3.000
CSG O3B PB O1B 108.200 3.000
CSG O3B PB O2B 108.200 3.000
CSG O3B PB O3A 102.600 3.000
CSG O1B PB O2B 119.900 3.000
CSG O1B PB O3A 108.200 3.000
CSG O2B PB O3A 108.200 3.000
CSG PB O3A PA 120.500 3.000
CSG O3A PA O1A 108.200 3.000
CSG O3A PA O2A 108.200 3.000
CSG O3A PA "O5'" 102.600 3.000
CSG O1A PA O2A 119.900 3.000
CSG O1A PA "O5'" 108.200 3.000
CSG O2A PA "O5'" 108.200 3.000
CSG PA "O5'" "C5'" 120.500 3.000
CSG "O5'" "C5'" "H5'" 109.470 3.000
CSG "O5'" "C5'" "H5'A" 109.470 3.000
CSG "O5'" "C5'" "C4'" 109.470 3.000
CSG "H5'" "C5'" "H5'A" 107.900 3.000
CSG "H5'" "C5'" "C4'" 109.470 3.000
CSG "H5'A" "C5'" "C4'" 109.470 3.000
CSG "C5'" "C4'" "H4'" 108.340 3.000
CSG "C5'" "C4'" "O4'" 109.470 3.000
CSG "C5'" "C4'" "C3'" 111.000 3.000
CSG "H4'" "C4'" "O4'" 109.470 3.000
CSG "H4'" "C4'" "C3'" 108.340 3.000
CSG "O4'" "C4'" "C3'" 109.470 3.000
CSG "C4'" "O4'" "C1'" 111.800 3.000
CSG "C4'" "C3'" "H3'" 108.340 3.000
CSG "C4'" "C3'" "O3'" 109.470 3.000
CSG "C4'" "C3'" "C2'" 111.000 3.000
CSG "H3'" "C3'" "O3'" 109.470 3.000
CSG "H3'" "C3'" "C2'" 108.340 3.000
CSG "O3'" "C3'" "C2'" 109.470 3.000
CSG "C3'" "O3'" "HO3'" 109.470 3.000
CSG "C3'" "C2'" "H2'" 108.340 3.000
CSG "C3'" "C2'" "N2'" 109.470 3.000
CSG "C3'" "C2'" "C1'" 111.000 3.000
CSG "H2'" "C2'" "N2'" 109.470 3.000
CSG "H2'" "C2'" "C1'" 108.340 3.000
CSG "N2'" "C2'" "C1'" 109.470 3.000
CSG "C2'" "N2'" HN2A 120.000 3.000
CSG "C2'" "N2'" "HN2'" 120.000 3.000
CSG HN2A "N2'" "HN2'" 120.000 3.000
CSG "C2'" "C1'" "H1'" 108.340 3.000
CSG "C2'" "C1'" N1 109.470 3.000
CSG "C2'" "C1'" "O4'" 109.470 3.000
CSG "H1'" "C1'" N1 109.470 3.000
CSG "H1'" "C1'" "O4'" 109.470 3.000
CSG N1 "C1'" "O4'" 109.470 3.000
CSG "C1'" N1 C6 120.000 3.000
CSG "C1'" N1 C2 120.000 3.000
CSG C6 N1 C2 120.000 3.000
CSG N1 C6 H6 120.000 3.000
CSG N1 C6 C5 120.000 3.000
CSG H6 C6 C5 120.000 3.000
CSG C6 C5 H5 120.000 3.000
CSG C6 C5 C4 120.000 3.000
CSG H5 C5 C4 120.000 3.000
CSG N1 C2 O2 120.000 3.000
CSG N1 C2 N3 120.000 3.000
CSG O2 C2 N3 120.000 3.000
CSG C2 N3 C4 120.000 3.000
CSG N3 C4 N4 120.000 3.000
CSG N3 C4 C5 120.000 3.000
CSG N4 C4 C5 120.000 3.000
CSG C4 N4 HN4A 120.000 3.000
CSG C4 N4 HN4 120.000 3.000
CSG HN4A N4 HN4 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
CSG var_1 O3G PG O3B PB 45.042 20.000 1
CSG var_2 PG O3B PB O3A 164.974 20.000 1
CSG var_3 O3B PB O3A PA -160.003 20.000 1
CSG var_4 PB O3A PA "O5'" -159.993 20.000 1
CSG var_5 O3A PA "O5'" "C5'" 175.007 20.000 1
CSG var_6 PA "O5'" "C5'" "C4'" 179.991 20.000 1
CSG var_7 "O5'" "C5'" "C4'" "C3'" -175.730 20.000 3
CSG var_8 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
CSG var_9 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
CSG var_10 "C4'" "C3'" "O3'" "HO3'" -65.176 20.000 1
CSG var_11 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
CSG var_12 "C3'" "C2'" "N2'" "HN2'" -67.283 20.000 1
CSG var_13 "C3'" "C2'" "C1'" N1 150.000 20.000 3
CSG var_14 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
CSG var_15 "C2'" "C1'" N1 C2 -65.423 20.000 1
CSG CONST_1 "C1'" N1 C6 C5 180.000 0.000 0
CSG CONST_2 N1 C6 C5 C4 0.000 0.000 0
CSG CONST_3 C6 C5 C4 N3 0.000 0.000 0
CSG CONST_4 "C1'" N1 C2 N3 180.000 0.000 0
CSG CONST_5 N1 C2 N3 C4 0.000 0.000 0
CSG CONST_6 C2 N3 C4 N4 180.000 0.000 0
CSG CONST_7 N3 C4 N4 HN4 179.999 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
CSG chir_01 "C1'" N1 "O4'" "C2'" positiv
CSG chir_02 "C2'" "C1'" "N2'" "C3'" positiv
CSG chir_03 "C3'" "C2'" "O3'" "C4'" positiv
CSG chir_04 "C4'" "O4'" "C3'" "C5'" negativ
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
CSG plan-1 C5 0.020
CSG plan-1 C4 0.020
CSG plan-1 C6 0.020
CSG plan-1 H5 0.020
CSG plan-1 N3 0.020
CSG plan-1 C2 0.020
CSG plan-1 N1 0.020
CSG plan-1 N4 0.020
CSG plan-1 O2 0.020
CSG plan-1 H6 0.020
CSG plan-1 "C1'" 0.020
CSG plan-1 HN4A 0.020
CSG plan-1 HN4 0.020
CSG plan-2 N4 0.020
CSG plan-2 C4 0.020
CSG plan-2 HN4 0.020
CSG plan-2 HN4A 0.020
CSG plan-3 "N2'" 0.020
CSG plan-3 "C2'" 0.020
CSG plan-3 "HN2'" 0.020
CSG plan-3 HN2A 0.020
# ------------------------------------------------------
|
