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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
DCT DCT '. ' non-polymer 39 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DCT
#
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
DCT O3G O OP -0.666 0.000 0.000 0.000
DCT PG P P 0.000 -0.380 0.563 -1.352
DCT O1G O OP -0.666 -0.548 -0.569 -2.341
DCT O2G O OP -0.666 0.710 1.496 -1.834
DCT O3B O O2 0.000 -1.764 1.375 -1.226
DCT PB P P 0.000 -2.873 0.328 -0.712
DCT O1B O OP -0.500 -3.000 -0.778 -1.691
DCT O2B O OP -0.500 -2.463 -0.220 0.603
DCT O3A O O2 0.000 -4.290 1.076 -0.564
DCT PA P P 0.000 -5.347 -0.023 -0.049
DCT O1A O OP -0.500 -5.435 -1.124 -1.038
DCT O2A O OP -0.500 -4.898 -0.566 1.256
DCT "O5'" O O2 0.000 -6.793 0.660 0.123
DCT "C5'" C CH2 0.000 -7.681 -0.361 0.579
DCT "H5'" H H 0.000 -7.322 -0.755 1.531
DCT "H5''" H H 0.000 -7.716 -1.166 -0.158
DCT "C4'" C CH1 0.000 -9.083 0.225 0.764
DCT "H4'" H H 0.000 -9.058 1.071 1.464
DCT "C3'" C CH2 0.000 -10.069 -0.862 1.259
DCT "H3'1" H H 0.000 -10.077 -0.968 2.346
DCT "H3'2" H H 0.000 -9.895 -1.837 0.800
DCT "C2'" C CH2 0.000 -11.432 -0.303 0.784
DCT "H2''" H H 0.000 -11.955 0.231 1.580
DCT "H2'" H H 0.000 -12.080 -1.087 0.386
DCT "O4'" O O2 0.000 -9.638 0.635 -0.506
DCT "C1'" C CH1 0.000 -11.065 0.682 -0.342
DCT "H1'" H H 0.000 -11.375 1.699 -0.064
DCT N1 N NR6 0.000 -11.724 0.284 -1.587
DCT C6 C CR16 0.000 -12.588 1.140 -2.201
DCT H6 H H 0.000 -12.794 2.112 -1.770
DCT C5 C CR16 0.000 -13.187 0.763 -3.355
DCT H5 H H 0.000 -13.870 1.431 -3.864
DCT C4 C CR6 0.000 -12.907 -0.513 -3.884
DCT N4 N NH2 0.000 -13.505 -0.923 -5.053
DCT HN42 H H 0.000 -14.152 -0.313 -5.539
DCT HN41 H H 0.000 -13.303 -1.839 -5.438
DCT N3 N NRD6 0.000 -12.059 -1.313 -3.251
DCT C2 C CR6 0.000 -11.474 -0.925 -2.119
DCT O2 O O 0.000 -10.698 -1.680 -1.556
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
DCT O3G n/a PG START
DCT PG O3G O3B .
DCT O1G PG . .
DCT O2G PG . .
DCT O3B PG PB .
DCT PB O3B O3A .
DCT O1B PB . .
DCT O2B PB . .
DCT O3A PB PA .
DCT PA O3A "O5'" .
DCT O1A PA . .
DCT O2A PA . .
DCT "O5'" PA "C5'" .
DCT "C5'" "O5'" "C4'" .
DCT "H5'" "C5'" . .
DCT "H5''" "C5'" . .
DCT "C4'" "C5'" "O4'" .
DCT "H4'" "C4'" . .
DCT "C3'" "C4'" "C2'" .
DCT "H3'1" "C3'" . .
DCT "H3'2" "C3'" . .
DCT "C2'" "C3'" "H2'" .
DCT "H2''" "C2'" . .
DCT "H2'" "C2'" . .
DCT "O4'" "C4'" "C1'" .
DCT "C1'" "O4'" N1 .
DCT "H1'" "C1'" . .
DCT N1 "C1'" C6 .
DCT C6 N1 C5 .
DCT H6 C6 . .
DCT C5 C6 C4 .
DCT H5 C5 . .
DCT C4 C5 N3 .
DCT N4 C4 HN41 .
DCT HN42 N4 . .
DCT HN41 N4 . .
DCT N3 C4 C2 .
DCT C2 N3 O2 .
DCT O2 C2 . END
DCT N1 C2 . ADD
DCT "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
DCT N1 C2 single 1.410 0.020
DCT C6 N1 single 1.337 0.020
DCT N1 "C1'" single 1.465 0.020
DCT C2 N3 single 1.350 0.020
DCT O2 C2 double 1.250 0.020
DCT N3 C4 double 1.350 0.020
DCT C4 C5 single 1.390 0.020
DCT N4 C4 single 1.355 0.020
DCT C5 C6 double 1.390 0.020
DCT H5 C5 single 1.083 0.020
DCT H6 C6 single 1.083 0.020
DCT HN41 N4 single 1.010 0.020
DCT HN42 N4 single 1.010 0.020
DCT "C1'" "C2'" single 1.524 0.020
DCT "C1'" "O4'" single 1.426 0.020
DCT "H1'" "C1'" single 1.099 0.020
DCT "C2'" "C3'" single 1.524 0.020
DCT "H2'" "C2'" single 1.092 0.020
DCT "H2''" "C2'" single 1.092 0.020
DCT "C3'" "C4'" single 1.524 0.020
DCT "H3'1" "C3'" single 1.092 0.020
DCT "H3'2" "C3'" single 1.092 0.020
DCT "O4'" "C4'" single 1.426 0.020
DCT "C4'" "C5'" single 1.524 0.020
DCT "H4'" "C4'" single 1.099 0.020
DCT "C5'" "O5'" single 1.426 0.020
DCT "H5'" "C5'" single 1.092 0.020
DCT "H5''" "C5'" single 1.092 0.020
DCT "O5'" PA single 1.610 0.020
DCT O1A PA deloc 1.510 0.020
DCT O2A PA deloc 1.510 0.020
DCT PA O3A single 1.610 0.020
DCT O3A PB single 1.610 0.020
DCT O1B PB deloc 1.510 0.020
DCT O2B PB deloc 1.510 0.020
DCT PB O3B single 1.610 0.020
DCT O3B PG single 1.610 0.020
DCT O1G PG deloc 1.510 0.020
DCT O2G PG deloc 1.510 0.020
DCT PG O3G 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
DCT O3G PG O1G 119.900 3.000
DCT O3G PG O2G 119.900 3.000
DCT O3G PG O3B 108.200 3.000
DCT O1G PG O2G 119.900 3.000
DCT O1G PG O3B 108.200 3.000
DCT O2G PG O3B 108.200 3.000
DCT PG O3B PB 120.500 3.000
DCT O3B PB O1B 108.200 3.000
DCT O3B PB O2B 108.200 3.000
DCT O3B PB O3A 102.600 3.000
DCT O1B PB O2B 119.900 3.000
DCT O1B PB O3A 108.200 3.000
DCT O2B PB O3A 108.200 3.000
DCT PB O3A PA 120.500 3.000
DCT O3A PA O1A 108.200 3.000
DCT O3A PA O2A 108.200 3.000
DCT O3A PA "O5'" 102.600 3.000
DCT O1A PA O2A 119.900 3.000
DCT O1A PA "O5'" 108.200 3.000
DCT O2A PA "O5'" 108.200 3.000
DCT PA "O5'" "C5'" 120.500 3.000
DCT "O5'" "C5'" "H5'" 109.470 3.000
DCT "O5'" "C5'" "H5''" 109.470 3.000
DCT "O5'" "C5'" "C4'" 109.470 3.000
DCT "H5'" "C5'" "H5''" 107.900 3.000
DCT "H5'" "C5'" "C4'" 109.470 3.000
DCT "H5''" "C5'" "C4'" 109.470 3.000
DCT "C5'" "C4'" "H4'" 108.340 3.000
DCT "C5'" "C4'" "C3'" 109.470 3.000
DCT "C5'" "C4'" "O4'" 109.470 3.000
DCT "H4'" "C4'" "C3'" 108.340 3.000
DCT "H4'" "C4'" "O4'" 109.470 3.000
DCT "C3'" "C4'" "O4'" 109.470 3.000
DCT "C4'" "C3'" "H3'1" 109.470 3.000
DCT "C4'" "C3'" "H3'2" 109.470 3.000
DCT "C4'" "C3'" "C2'" 111.000 3.000
DCT "H3'1" "C3'" "H3'2" 107.900 3.000
DCT "H3'1" "C3'" "C2'" 109.470 3.000
DCT "H3'2" "C3'" "C2'" 109.470 3.000
DCT "C3'" "C2'" "H2''" 109.470 3.000
DCT "C3'" "C2'" "H2'" 109.470 3.000
DCT "C3'" "C2'" "C1'" 111.000 3.000
DCT "H2''" "C2'" "H2'" 107.900 3.000
DCT "H2''" "C2'" "C1'" 109.470 3.000
DCT "H2'" "C2'" "C1'" 109.470 3.000
DCT "C4'" "O4'" "C1'" 111.800 3.000
DCT "O4'" "C1'" "H1'" 109.470 3.000
DCT "O4'" "C1'" N1 109.470 3.000
DCT "O4'" "C1'" "C2'" 109.470 3.000
DCT "H1'" "C1'" N1 109.470 3.000
DCT "H1'" "C1'" "C2'" 108.340 3.000
DCT N1 "C1'" "C2'" 109.470 3.000
DCT "C1'" N1 C6 120.000 3.000
DCT "C1'" N1 C2 120.000 3.000
DCT C6 N1 C2 120.000 3.000
DCT N1 C6 H6 120.000 3.000
DCT N1 C6 C5 120.000 3.000
DCT H6 C6 C5 120.000 3.000
DCT C6 C5 H5 120.000 3.000
DCT C6 C5 C4 120.000 3.000
DCT H5 C5 C4 120.000 3.000
DCT C5 C4 N4 120.000 3.000
DCT C5 C4 N3 120.000 3.000
DCT N4 C4 N3 120.000 3.000
DCT C4 N4 HN42 120.000 3.000
DCT C4 N4 HN41 120.000 3.000
DCT HN42 N4 HN41 120.000 3.000
DCT C4 N3 C2 120.000 3.000
DCT N3 C2 O2 120.000 3.000
DCT N3 C2 N1 120.000 3.000
DCT 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
DCT var_1 O3G PG O3B PB -60.011 20.000 1
DCT var_2 PG O3B PB O3A -179.960 20.000 1
DCT var_3 O3B PB O3A PA -179.992 20.000 1
DCT var_4 PB O3A PA "O5'" 179.964 20.000 1
DCT var_5 O3A PA "O5'" "C5'" 179.986 20.000 1
DCT var_6 PA "O5'" "C5'" "C4'" -179.998 20.000 1
DCT var_7 "O5'" "C5'" "C4'" "O4'" 65.696 20.000 3
DCT var_8 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
DCT var_9 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
DCT var_10 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
DCT var_11 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
DCT var_12 "O4'" "C1'" "C2'" "C3'" 0.000 20.000 3
DCT var_13 "O4'" "C1'" N1 C6 -121.764 20.000 1
DCT CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
DCT CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
DCT CONST_3 N1 C6 C5 C4 0.000 0.000 0
DCT CONST_4 C6 C5 C4 N3 0.000 0.000 0
DCT CONST_5 C5 C4 N4 HN41 179.773 0.000 0
DCT CONST_6 C5 C4 N3 C2 0.000 0.000 0
DCT 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
DCT chir_01 "C1'" N1 "C2'" "O4'" negativ
DCT chir_02 "C4'" "C3'" "O4'" "C5'" 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
DCT plan-1 N1 0.020
DCT plan-1 C2 0.020
DCT plan-1 C6 0.020
DCT plan-1 "C1'" 0.020
DCT plan-1 N3 0.020
DCT plan-1 C4 0.020
DCT plan-1 C5 0.020
DCT plan-1 O2 0.020
DCT plan-1 N4 0.020
DCT plan-1 H5 0.020
DCT plan-1 H6 0.020
DCT plan-1 HN42 0.020
DCT plan-1 HN41 0.020
DCT plan-2 N4 0.020
DCT plan-2 C4 0.020
DCT plan-2 HN41 0.020
DCT plan-2 HN42 0.020
# ------------------------------------------------------
|
