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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
DCP DCP '2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE ' non-polymer 40 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DCP
#
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
DCP O3G O OP -0.666 0.000 0.000 0.000
DCP PG P P 0.000 -0.352 0.509 -1.380
DCP O1G O OP -0.666 -0.521 -0.662 -2.324
DCP O2G O OP -0.666 0.756 1.407 -1.884
DCP O3B O O2 0.000 -1.728 1.343 -1.310
DCP PB P P 0.000 -2.858 0.331 -0.769
DCP O1B O OP -0.500 -2.474 -0.165 0.575
DCP O2B O OP -0.500 -2.984 -0.813 -1.704
DCP O3A O O2 0.000 -4.267 1.103 -0.674
DCP PA P P 0.000 -5.345 0.039 -0.130
DCP O1A O OP -0.500 -4.923 -0.453 1.204
DCP O2A O OP -0.500 -5.432 -1.102 -1.073
DCP "O5'" O O2 0.000 -6.785 0.746 -0.010
DCP "C5'" C CH2 0.000 -7.693 -0.243 0.477
DCP "H5'1" H H 0.000 -7.352 -0.601 1.451
DCP "H5'2" H H 0.000 -7.727 -1.080 -0.225
DCP "C4'" C CH1 0.000 -9.089 0.367 0.615
DCP "H4'" H H 0.000 -9.064 1.242 1.280
DCP "C3'" C CH1 0.000 -10.096 -0.686 1.139
DCP "H3'" H H 0.000 -9.888 -1.676 0.709
DCP "O3'" O OH1 0.000 -10.082 -0.739 2.568
DCP "HO3'" H H 0.000 -10.779 -1.334 2.875
DCP "C2'" C CH2 0.000 -11.446 -0.132 0.621
DCP "H2'2" H H 0.000 -11.974 0.441 1.386
DCP "H2'1" H H 0.000 -12.097 -0.925 0.247
DCP "O4'" O O2 0.000 -9.620 0.729 -0.680
DCP "C1'" C CH1 0.000 -11.049 0.800 -0.540
DCP "H1'" H H 0.000 -11.351 1.831 -0.309
DCP N1 N NR6 0.000 -11.694 0.358 -1.777
DCP C6 C CR16 0.000 -12.538 1.198 -2.440
DCP H6 H H 0.000 -12.738 2.190 -2.054
DCP C5 C CR16 0.000 -13.124 0.779 -3.586
DCP H5 H H 0.000 -13.791 1.434 -4.134
DCP C4 C CR6 0.000 -12.853 -0.521 -4.056
DCP N4 N NH2 0.000 -13.439 -0.974 -5.215
DCP HN42 H H 0.000 -14.072 -0.378 -5.737
DCP HN41 H H 0.000 -13.242 -1.908 -5.558
DCP N3 N NRD6 0.000 -12.026 -1.304 -3.377
DCP C2 C CR6 0.000 -11.452 -0.876 -2.254
DCP O2 O O 0.000 -10.694 -1.615 -1.648
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
DCP O3G n/a PG START
DCP PG O3G O3B .
DCP O1G PG . .
DCP O2G PG . .
DCP O3B PG PB .
DCP PB O3B O3A .
DCP O1B PB . .
DCP O2B PB . .
DCP O3A PB PA .
DCP PA O3A "O5'" .
DCP O1A PA . .
DCP O2A PA . .
DCP "O5'" PA "C5'" .
DCP "C5'" "O5'" "C4'" .
DCP "H5'1" "C5'" . .
DCP "H5'2" "C5'" . .
DCP "C4'" "C5'" "O4'" .
DCP "H4'" "C4'" . .
DCP "C3'" "C4'" "C2'" .
DCP "H3'" "C3'" . .
DCP "O3'" "C3'" "HO3'" .
DCP "HO3'" "O3'" . .
DCP "C2'" "C3'" "H2'1" .
DCP "H2'2" "C2'" . .
DCP "H2'1" "C2'" . .
DCP "O4'" "C4'" "C1'" .
DCP "C1'" "O4'" N1 .
DCP "H1'" "C1'" . .
DCP N1 "C1'" C6 .
DCP C6 N1 C5 .
DCP H6 C6 . .
DCP C5 C6 C4 .
DCP H5 C5 . .
DCP C4 C5 N3 .
DCP N4 C4 HN41 .
DCP HN42 N4 . .
DCP HN41 N4 . .
DCP N3 C4 C2 .
DCP C2 N3 O2 .
DCP O2 C2 . END
DCP N1 C2 . ADD
DCP "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
DCP N1 C2 single 1.410 0.020
DCP C6 N1 single 1.337 0.020
DCP N1 "C1'" single 1.465 0.020
DCP C2 N3 single 1.350 0.020
DCP O2 C2 double 1.250 0.020
DCP N3 C4 double 1.350 0.020
DCP C4 C5 single 1.390 0.020
DCP N4 C4 single 1.355 0.020
DCP C5 C6 double 1.390 0.020
DCP H5 C5 single 1.083 0.020
DCP H6 C6 single 1.083 0.020
DCP HN41 N4 single 1.010 0.020
DCP HN42 N4 single 1.010 0.020
DCP "C1'" "C2'" single 1.524 0.020
DCP "C1'" "O4'" single 1.426 0.020
DCP "H1'" "C1'" single 1.099 0.020
DCP "C2'" "C3'" single 1.524 0.020
DCP "H2'1" "C2'" single 1.092 0.020
DCP "H2'2" "C2'" single 1.092 0.020
DCP "C3'" "C4'" single 1.524 0.020
DCP "O3'" "C3'" single 1.432 0.020
DCP "H3'" "C3'" single 1.099 0.020
DCP "O4'" "C4'" single 1.426 0.020
DCP "C4'" "C5'" single 1.524 0.020
DCP "H4'" "C4'" single 1.099 0.020
DCP "HO3'" "O3'" single 0.967 0.020
DCP "C5'" "O5'" single 1.426 0.020
DCP "H5'1" "C5'" single 1.092 0.020
DCP "H5'2" "C5'" single 1.092 0.020
DCP "O5'" PA single 1.610 0.020
DCP O1A PA deloc 1.510 0.020
DCP O2A PA deloc 1.510 0.020
DCP PA O3A single 1.610 0.020
DCP O3A PB single 1.610 0.020
DCP O1B PB deloc 1.510 0.020
DCP O2B PB deloc 1.510 0.020
DCP PB O3B single 1.610 0.020
DCP O3B PG single 1.610 0.020
DCP O1G PG deloc 1.510 0.020
DCP O2G PG deloc 1.510 0.020
DCP 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
DCP O3G PG O1G 119.900 3.000
DCP O3G PG O2G 119.900 3.000
DCP O3G PG O3B 108.200 3.000
DCP O1G PG O2G 119.900 3.000
DCP O1G PG O3B 108.200 3.000
DCP O2G PG O3B 108.200 3.000
DCP PG O3B PB 120.500 3.000
DCP O3B PB O1B 108.200 3.000
DCP O3B PB O2B 108.200 3.000
DCP O3B PB O3A 102.600 3.000
DCP O1B PB O2B 119.900 3.000
DCP O1B PB O3A 108.200 3.000
DCP O2B PB O3A 108.200 3.000
DCP PB O3A PA 120.500 3.000
DCP O3A PA O1A 108.200 3.000
DCP O3A PA O2A 108.200 3.000
DCP O3A PA "O5'" 102.600 3.000
DCP O1A PA O2A 119.900 3.000
DCP O1A PA "O5'" 108.200 3.000
DCP O2A PA "O5'" 108.200 3.000
DCP PA "O5'" "C5'" 120.500 3.000
DCP "O5'" "C5'" "H5'1" 109.470 3.000
DCP "O5'" "C5'" "H5'2" 109.470 3.000
DCP "O5'" "C5'" "C4'" 109.470 3.000
DCP "H5'1" "C5'" "H5'2" 107.900 3.000
DCP "H5'1" "C5'" "C4'" 109.470 3.000
DCP "H5'2" "C5'" "C4'" 109.470 3.000
DCP "C5'" "C4'" "H4'" 108.340 3.000
DCP "C5'" "C4'" "C3'" 111.000 3.000
DCP "C5'" "C4'" "O4'" 109.470 3.000
DCP "H4'" "C4'" "C3'" 108.340 3.000
DCP "H4'" "C4'" "O4'" 109.470 3.000
DCP "C3'" "C4'" "O4'" 109.470 3.000
DCP "C4'" "C3'" "H3'" 108.340 3.000
DCP "C4'" "C3'" "O3'" 109.470 3.000
DCP "C4'" "C3'" "C2'" 111.000 3.000
DCP "H3'" "C3'" "O3'" 109.470 3.000
DCP "H3'" "C3'" "C2'" 108.340 3.000
DCP "O3'" "C3'" "C2'" 109.470 3.000
DCP "C3'" "O3'" "HO3'" 109.470 3.000
DCP "C3'" "C2'" "H2'2" 109.470 3.000
DCP "C3'" "C2'" "H2'1" 109.470 3.000
DCP "C3'" "C2'" "C1'" 111.000 3.000
DCP "H2'2" "C2'" "H2'1" 107.900 3.000
DCP "H2'2" "C2'" "C1'" 109.470 3.000
DCP "H2'1" "C2'" "C1'" 109.470 3.000
DCP "C4'" "O4'" "C1'" 111.800 3.000
DCP "O4'" "C1'" "H1'" 109.470 3.000
DCP "O4'" "C1'" N1 109.470 3.000
DCP "O4'" "C1'" "C2'" 109.470 3.000
DCP "H1'" "C1'" N1 109.470 3.000
DCP "H1'" "C1'" "C2'" 108.340 3.000
DCP N1 "C1'" "C2'" 109.470 3.000
DCP "C1'" N1 C6 120.000 3.000
DCP "C1'" N1 C2 120.000 3.000
DCP C6 N1 C2 120.000 3.000
DCP N1 C6 H6 120.000 3.000
DCP N1 C6 C5 120.000 3.000
DCP H6 C6 C5 120.000 3.000
DCP C6 C5 H5 120.000 3.000
DCP C6 C5 C4 120.000 3.000
DCP H5 C5 C4 120.000 3.000
DCP C5 C4 N4 120.000 3.000
DCP C5 C4 N3 120.000 3.000
DCP N4 C4 N3 120.000 3.000
DCP C4 N4 HN42 120.000 3.000
DCP C4 N4 HN41 120.000 3.000
DCP HN42 N4 HN41 120.000 3.000
DCP C4 N3 C2 120.000 3.000
DCP N3 C2 O2 120.000 3.000
DCP N3 C2 N1 120.000 3.000
DCP 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
DCP var_1 O3G PG O3B PB -60.045 20.000 1
DCP var_2 PG O3B PB O3A -179.955 20.000 1
DCP var_3 O3B PB O3A PA -179.993 20.000 1
DCP var_4 PB O3A PA "O5'" 179.983 20.000 1
DCP var_5 O3A PA "O5'" "C5'" -179.955 20.000 1
DCP var_6 PA "O5'" "C5'" "C4'" -179.993 20.000 1
DCP var_7 "O5'" "C5'" "C4'" "O4'" 65.652 20.000 3
DCP var_8 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
DCP var_9 "C4'" "C3'" "O3'" "HO3'" 174.226 20.000 1
DCP var_10 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
DCP var_11 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
DCP var_12 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
DCP var_13 "O4'" "C1'" "C2'" "C3'" 0.000 20.000 3
DCP var_14 "O4'" "C1'" N1 C6 -121.720 20.000 1
DCP CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
DCP CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
DCP CONST_3 N1 C6 C5 C4 0.000 0.000 0
DCP CONST_4 C6 C5 C4 N3 0.000 0.000 0
DCP CONST_5 C5 C4 N4 HN41 179.716 0.000 0
DCP CONST_6 C5 C4 N3 C2 0.000 0.000 0
DCP 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
DCP chir_01 "C1'" N1 "C2'" "O4'" negativ
DCP chir_02 "C3'" "C2'" "C4'" "O3'" negativ
DCP chir_03 "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
DCP plan-1 N1 0.020
DCP plan-1 C2 0.020
DCP plan-1 C6 0.020
DCP plan-1 "C1'" 0.020
DCP plan-1 N3 0.020
DCP plan-1 C4 0.020
DCP plan-1 C5 0.020
DCP plan-1 O2 0.020
DCP plan-1 N4 0.020
DCP plan-1 H5 0.020
DCP plan-1 H6 0.020
DCP plan-1 HN42 0.020
DCP plan-1 HN41 0.020
DCP plan-2 N4 0.020
DCP plan-2 C4 0.020
DCP plan-2 HN41 0.020
DCP plan-2 HN42 0.020
# ------------------------------------------------------
|
