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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
CTG CTG '(5R,6S)-5,6-DIHYDRO-5,6-DIHYDROXYTHY' DNA 38 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CTG
#
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
CTG OP3 O OP -0.666 0.000 0.000 0.000
CTG P P P 0.000 0.290 0.921 -1.165
CTG OP1 O OP -0.666 1.595 0.662 -1.884
CTG OP2 O OP -0.666 0.156 2.301 -0.560
CTG "O5'" O O2 0.000 -1.035 0.801 -2.088
CTG "C5'" C CH2 0.000 -2.299 1.028 -1.487
CTG "H5'" H H 0.000 -2.338 2.041 -1.081
CTG "H5''" H H 0.000 -2.460 0.308 -0.682
CTG "C4'" C CH1 0.000 -3.383 0.861 -2.544
CTG "H4'" H H 0.000 -3.200 1.551 -3.380
CTG "C3'" C CH1 0.000 -4.786 1.075 -1.994
CTG "H3'" H H 0.000 -4.783 1.795 -1.163
CTG "C2'" C CH2 0.000 -5.182 -0.304 -1.522
CTG "H2'" H H 0.000 -6.260 -0.473 -1.565
CTG "H2''" H H 0.000 -4.820 -0.529 -0.516
CTG "C1'" C CH1 0.000 -4.486 -1.207 -2.526
CTG "H1'" H H 0.000 -5.168 -1.406 -3.365
CTG "O4'" O O2 0.000 -3.337 -0.500 -3.013
CTG N1 N N 0.000 -4.068 -2.455 -1.955
CTG C2 C C 0.000 -5.006 -3.369 -1.459
CTG O2 O O 0.000 -6.226 -3.189 -1.473
CTG N3 N NH1 0.000 -4.456 -4.544 -0.928
CTG H3 H H 0.000 -5.097 -5.150 -0.436
CTG C4 C C 0.000 -3.134 -4.981 -0.996
CTG C5 C CT 0.000 -2.245 -4.123 -1.882
CTG C5M C CH3 0.000 -2.366 -4.604 -3.331
CTG H73 H H 0.000 -3.295 -4.291 -3.733
CTG H72 H H 0.000 -1.577 -4.195 -3.908
CTG H71 H H 0.000 -2.310 -5.662 -3.360
CTG O5 O OH1 0.000 -0.894 -4.280 -1.469
CTG HO5 H H 0.000 -0.649 -5.213 -1.524
CTG C6 C CH1 0.000 -2.637 -2.651 -1.742
CTG H6 H H 0.000 -2.084 -2.065 -2.489
CTG O6 O OH1 0.000 -2.305 -2.166 -0.440
CTG HO6 H H 0.000 -2.842 -1.388 -0.241
CTG O4 O O 0.000 -2.728 -5.987 -0.418
CTG "O3'" O OH1 0.000 -5.659 1.496 -3.039
CTG "HO3'" H H 0.000 -6.465 0.953 -2.978
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
CTG OP3 n/a P START
CTG P OP3 "O5'" .
CTG OP1 P . .
CTG OP2 P . .
CTG "O5'" P "C5'" .
CTG "C5'" "O5'" "C4'" .
CTG "H5'" "C5'" . .
CTG "H5''" "C5'" . .
CTG "C4'" "C5'" "C3'" .
CTG "H4'" "C4'" . .
CTG "C3'" "C4'" "O3'" .
CTG "H3'" "C3'" . .
CTG "C2'" "C3'" "C1'" .
CTG "H2'" "C2'" . .
CTG "H2''" "C2'" . .
CTG "C1'" "C2'" N1 .
CTG "H1'" "C1'" . .
CTG "O4'" "C1'" . .
CTG N1 "C1'" C2 .
CTG C2 N1 N3 .
CTG O2 C2 . .
CTG N3 C2 C4 .
CTG H3 N3 . .
CTG C4 N3 O4 .
CTG C5 C4 C6 .
CTG C5M C5 H71 .
CTG H73 C5M . .
CTG H72 C5M . .
CTG H71 C5M . .
CTG O5 C5 HO5 .
CTG HO5 O5 . .
CTG C6 C5 O6 .
CTG H6 C6 . .
CTG O6 C6 HO6 .
CTG HO6 O6 . .
CTG O4 C4 . .
CTG "O3'" "C3'" . END
CTG "HO3'" "O3'" . .
CTG "C4'" "O4'" . ADD
CTG N1 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
CTG "O5'" P single 1.610 0.020
CTG OP1 P deloc 1.510 0.020
CTG P OP3 deloc 1.510 0.020
CTG OP2 P deloc 1.510 0.020
CTG "C5'" "O5'" single 1.426 0.020
CTG "C4'" "C5'" single 1.524 0.020
CTG "H5'" "C5'" single 1.092 0.020
CTG "H5''" "C5'" single 1.092 0.020
CTG "C3'" "C4'" single 1.524 0.020
CTG "C4'" "O4'" single 1.426 0.020
CTG "H4'" "C4'" single 1.099 0.020
CTG "O4'" "C1'" single 1.426 0.020
CTG N1 "C1'" single 1.455 0.020
CTG "C1'" "C2'" single 1.524 0.020
CTG "H1'" "C1'" single 1.099 0.020
CTG C2 N1 single 1.330 0.020
CTG N1 C6 single 1.455 0.020
CTG C6 C5 single 1.524 0.020
CTG O6 C6 single 1.432 0.020
CTG H6 C6 single 1.099 0.020
CTG HO6 O6 single 0.967 0.020
CTG N3 C2 single 1.330 0.020
CTG O2 C2 double 1.220 0.020
CTG C4 N3 single 1.330 0.020
CTG H3 N3 single 1.010 0.020
CTG C5 C4 single 1.507 0.020
CTG O4 C4 double 1.220 0.020
CTG C5M C5 single 1.524 0.020
CTG O5 C5 single 1.432 0.020
CTG H71 C5M single 1.059 0.020
CTG H72 C5M single 1.059 0.020
CTG H73 C5M single 1.059 0.020
CTG HO5 O5 single 0.967 0.020
CTG "C2'" "C3'" single 1.524 0.020
CTG "H2'" "C2'" single 1.092 0.020
CTG "H2''" "C2'" single 1.092 0.020
CTG "O3'" "C3'" single 1.432 0.020
CTG "H3'" "C3'" single 1.099 0.020
CTG "HO3'" "O3'" single 0.967 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
CTG OP3 P OP1 119.900 3.000
CTG OP3 P OP2 119.900 3.000
CTG OP3 P "O5'" 108.200 3.000
CTG OP1 P OP2 119.900 3.000
CTG OP1 P "O5'" 108.200 3.000
CTG OP2 P "O5'" 108.200 3.000
CTG P "O5'" "C5'" 120.500 3.000
CTG "O5'" "C5'" "H5'" 109.470 3.000
CTG "O5'" "C5'" "H5''" 109.470 3.000
CTG "O5'" "C5'" "C4'" 109.470 3.000
CTG "H5'" "C5'" "H5''" 107.900 3.000
CTG "H5'" "C5'" "C4'" 109.470 3.000
CTG "H5''" "C5'" "C4'" 109.470 3.000
CTG "C5'" "C4'" "H4'" 108.340 3.000
CTG "C5'" "C4'" "C3'" 111.000 3.000
CTG "C5'" "C4'" "O4'" 109.470 3.000
CTG "H4'" "C4'" "C3'" 108.340 3.000
CTG "H4'" "C4'" "O4'" 109.470 3.000
CTG "C3'" "C4'" "O4'" 109.470 3.000
CTG "C4'" "C3'" "H3'" 108.340 3.000
CTG "C4'" "C3'" "C2'" 111.000 3.000
CTG "C4'" "C3'" "O3'" 109.470 3.000
CTG "H3'" "C3'" "C2'" 108.340 3.000
CTG "H3'" "C3'" "O3'" 109.470 3.000
CTG "C2'" "C3'" "O3'" 109.470 3.000
CTG "C3'" "C2'" "H2'" 109.470 3.000
CTG "C3'" "C2'" "H2''" 109.470 3.000
CTG "C3'" "C2'" "C1'" 111.000 3.000
CTG "H2'" "C2'" "H2''" 107.900 3.000
CTG "H2'" "C2'" "C1'" 109.470 3.000
CTG "H2''" "C2'" "C1'" 109.470 3.000
CTG "C2'" "C1'" "H1'" 108.340 3.000
CTG "C2'" "C1'" "O4'" 109.470 3.000
CTG "C2'" "C1'" N1 105.000 3.000
CTG "H1'" "C1'" "O4'" 109.470 3.000
CTG "H1'" "C1'" N1 109.470 3.000
CTG "O4'" "C1'" N1 109.500 3.000
CTG "C1'" "O4'" "C4'" 111.800 3.000
CTG "C1'" N1 C2 121.000 3.000
CTG "C1'" N1 C6 120.000 3.000
CTG C2 N1 C6 121.000 3.000
CTG N1 C2 O2 123.000 3.000
CTG N1 C2 N3 120.000 3.000
CTG O2 C2 N3 123.000 3.000
CTG C2 N3 H3 120.000 3.000
CTG C2 N3 C4 120.000 3.000
CTG H3 N3 C4 120.000 3.000
CTG N3 C4 C5 116.500 3.000
CTG N3 C4 O4 123.000 3.000
CTG C5 C4 O4 120.500 3.000
CTG C4 C5 C5M 109.470 3.000
CTG C4 C5 O5 109.470 3.000
CTG C4 C5 C6 109.470 3.000
CTG C5M C5 O5 109.470 3.000
CTG C5M C5 C6 111.000 3.000
CTG O5 C5 C6 109.470 3.000
CTG C5 C5M H73 109.470 3.000
CTG C5 C5M H72 109.470 3.000
CTG C5 C5M H71 109.470 3.000
CTG H73 C5M H72 109.470 3.000
CTG H73 C5M H71 109.470 3.000
CTG H72 C5M H71 109.470 3.000
CTG C5 O5 HO5 109.470 3.000
CTG C5 C6 H6 108.340 3.000
CTG C5 C6 O6 109.470 3.000
CTG C5 C6 N1 109.500 3.000
CTG H6 C6 O6 109.470 3.000
CTG H6 C6 N1 109.470 3.000
CTG O6 C6 N1 109.500 3.000
CTG C6 O6 HO6 109.470 3.000
CTG "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
CTG var_1 OP3 P "O5'" "C5'" 53.165 20.000 1
CTG var_2 P "O5'" "C5'" "C4'" 179.971 20.000 1
CTG var_3 "O5'" "C5'" "C4'" "C3'" 179.531 20.000 3
CTG var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
CTG var_5 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
CTG var_6 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
CTG var_7 "C3'" "C2'" "C1'" N1 150.000 20.000 3
CTG var_8 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
CTG var_9 "C2'" "C1'" N1 C2 63.516 20.000 3
CTG var_10 "C1'" N1 C6 C5 -150.000 20.000 3
CTG CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
CTG CONST_2 N1 C2 N3 C4 0.000 0.000 0
CTG CONST_3 C2 N3 C4 O4 180.000 0.000 0
CTG var_11 N3 C4 C5 C6 30.000 20.000 1
CTG var_12 C4 C5 C5M H71 -45.251 20.000 1
CTG var_13 C4 C5 O5 HO5 58.131 20.000 1
CTG var_14 C4 C5 C6 O6 60.000 20.000 1
CTG var_15 C5 C6 O6 HO6 -158.147 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
CTG chir_01 "C4'" "C5'" "O4'" "C3'" negativ
CTG chir_02 "C1'" "O4'" N1 "C2'" negativ
CTG chir_03 C6 N1 O6 C5 negativ
CTG chir_04 C5 C6 C4 C5M negativ
CTG chir_05 "C3'" "C4'" "C2'" "O3'" 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
CTG plan-1 N1 0.020
CTG plan-1 "C1'" 0.020
CTG plan-1 C6 0.020
CTG plan-1 C2 0.020
CTG plan-2 C2 0.020
CTG plan-2 N1 0.020
CTG plan-2 O2 0.020
CTG plan-2 N3 0.020
CTG plan-2 H3 0.020
CTG plan-3 N3 0.020
CTG plan-3 C2 0.020
CTG plan-3 C4 0.020
CTG plan-3 H3 0.020
CTG plan-4 C4 0.020
CTG plan-4 N3 0.020
CTG plan-4 O4 0.020
CTG plan-4 C5 0.020
CTG plan-4 H3 0.020
# ------------------------------------------------------
|
