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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
C49 C49 '4-THIO,5-FLUORO,5-METHYL-2'-DEOXY-CY' non-polymer 36 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C49
#
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
C49 SG S S1 0.000 0.000 0.000 0.000
C49 C6 C CR6 0.000 -1.150 1.161 0.433
C49 C5 C CT 0.000 -1.183 2.489 -0.322
C49 F F F 0.000 0.047 2.798 -0.836
C49 CM5 C CH3 0.000 -2.141 2.357 -1.515
C49 HM53 H H 0.000 -2.502 1.362 -1.572
C49 HM52 H H 0.000 -2.958 3.020 -1.390
C49 HM51 H H 0.000 -1.628 2.596 -2.411
C49 C4 C CR6 0.000 -1.665 3.640 0.514
C49 N4 N N 0.000 -1.319 4.863 0.285
C49 HN1 H H 0.000 -0.741 5.044 -0.438
C49 N3 N NR16 0.000 -2.553 3.342 1.512
C49 H3 H H 0.000 -2.990 4.146 2.006
C49 C2 C CR6 0.000 -2.931 2.069 1.932
C49 O2 O O 0.000 -3.852 1.931 2.741
C49 N1 N NR6 0.000 -2.157 1.004 1.409
C49 "C1'" C CH1 0.000 -2.407 -0.292 1.971
C49 "H1'" H H 0.000 -1.481 -0.884 1.933
C49 "O4'" O O2 0.000 -2.818 -0.149 3.340
C49 "C2'" C CH2 0.000 -3.509 -1.047 1.251
C49 "H2'1" H H 0.000 -3.135 -1.703 0.462
C49 "H2'2" H H 0.000 -4.282 -0.393 0.843
C49 "C3'" C CH1 0.000 -4.090 -1.882 2.368
C49 "H3'" H H 0.000 -3.455 -2.757 2.563
C49 "O3'" O OH1 0.000 -5.417 -2.284 2.104
C49 HA H H 0.000 -5.407 -3.036 1.498
C49 "C4'" C CH1 0.000 -4.024 -0.907 3.532
C49 "H4'" H H 0.000 -4.888 -0.230 3.488
C49 "C5'" C CH2 0.000 -3.991 -1.589 4.888
C49 "H5'1" H H 0.000 -3.116 -2.239 4.954
C49 "H5'2" H H 0.000 -4.896 -2.183 5.026
C49 "O5'" O O2 0.000 -3.919 -0.594 5.894
C49 P P P 0.000 -3.872 -1.063 7.443
C49 O1P O OP -0.666 -3.795 0.063 8.449
C49 O2P O OP -0.666 -2.724 -2.048 7.485
C49 O3P O OP -0.666 -5.093 -1.949 7.565
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
C49 SG n/a C6 START
C49 C6 SG N1 .
C49 C5 C6 C4 .
C49 F C5 . .
C49 CM5 C5 HM51 .
C49 HM53 CM5 . .
C49 HM52 CM5 . .
C49 HM51 CM5 . .
C49 C4 C5 N3 .
C49 N4 C4 HN1 .
C49 HN1 N4 . .
C49 N3 C4 C2 .
C49 H3 N3 . .
C49 C2 N3 O2 .
C49 O2 C2 . .
C49 N1 C6 "C1'" .
C49 "C1'" N1 "C2'" .
C49 "H1'" "C1'" . .
C49 "O4'" "C1'" . .
C49 "C2'" "C1'" "C3'" .
C49 "H2'1" "C2'" . .
C49 "H2'2" "C2'" . .
C49 "C3'" "C2'" "C4'" .
C49 "H3'" "C3'" . .
C49 "O3'" "C3'" HA .
C49 HA "O3'" . .
C49 "C4'" "C3'" "C5'" .
C49 "H4'" "C4'" . .
C49 "C5'" "C4'" "O5'" .
C49 "H5'1" "C5'" . .
C49 "H5'2" "C5'" . .
C49 "O5'" "C5'" P .
C49 P "O5'" O3P .
C49 O1P P . .
C49 O2P P . .
C49 O3P P . END
C49 "C4'" "O4'" . ADD
C49 N1 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
C49 O1P P deloc 1.510 0.020
C49 O2P P deloc 1.510 0.020
C49 O3P P deloc 1.510 0.020
C49 P "O5'" single 1.610 0.020
C49 "O5'" "C5'" single 1.426 0.020
C49 "C5'" "C4'" single 1.524 0.020
C49 "H5'1" "C5'" single 1.092 0.020
C49 "H5'2" "C5'" single 1.092 0.020
C49 "C4'" "O4'" single 1.426 0.020
C49 "C4'" "C3'" single 1.524 0.020
C49 "H4'" "C4'" single 1.099 0.020
C49 "O4'" "C1'" single 1.426 0.020
C49 "O3'" "C3'" single 1.432 0.020
C49 "C3'" "C2'" single 1.524 0.020
C49 "H3'" "C3'" single 1.099 0.020
C49 HA "O3'" single 0.967 0.020
C49 "C2'" "C1'" single 1.524 0.020
C49 "H2'1" "C2'" single 1.092 0.020
C49 "H2'2" "C2'" single 1.092 0.020
C49 "C1'" N1 single 1.465 0.020
C49 "H1'" "C1'" single 1.099 0.020
C49 N1 C2 single 1.410 0.020
C49 N1 C6 single 1.410 0.020
C49 O2 C2 double 1.250 0.020
C49 C2 N3 single 1.337 0.020
C49 N3 C4 single 1.337 0.020
C49 H3 N3 single 1.040 0.020
C49 N4 C4 double 1.355 0.020
C49 C4 C5 single 1.500 0.020
C49 C5 C6 single 1.500 0.020
C49 CM5 C5 single 1.524 0.020
C49 F C5 single 1.320 0.020
C49 C6 SG double 1.595 0.020
C49 HM51 CM5 single 1.059 0.020
C49 HM52 CM5 single 1.059 0.020
C49 HM53 CM5 single 1.059 0.020
C49 HN1 N4 single 0.954 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
C49 SG C6 C5 120.000 3.000
C49 SG C6 N1 120.000 3.000
C49 C5 C6 N1 120.000 3.000
C49 C6 C5 F 109.470 3.000
C49 C6 C5 CM5 109.500 3.000
C49 C6 C5 C4 109.500 3.000
C49 F C5 CM5 109.470 3.000
C49 F C5 C4 109.470 3.000
C49 CM5 C5 C4 109.500 3.000
C49 C5 CM5 HM53 109.470 3.000
C49 C5 CM5 HM52 109.470 3.000
C49 C5 CM5 HM51 109.470 3.000
C49 HM53 CM5 HM52 109.470 3.000
C49 HM53 CM5 HM51 109.470 3.000
C49 HM52 CM5 HM51 109.470 3.000
C49 C5 C4 N4 120.000 3.000
C49 C5 C4 N3 120.000 3.000
C49 N4 C4 N3 120.000 3.000
C49 C4 N4 HN1 120.000 3.000
C49 C4 N3 H3 120.000 3.000
C49 C4 N3 C2 120.000 3.000
C49 H3 N3 C2 120.000 3.000
C49 N3 C2 O2 120.000 3.000
C49 N3 C2 N1 120.000 3.000
C49 O2 C2 N1 120.000 3.000
C49 C6 N1 "C1'" 120.000 3.000
C49 C6 N1 C2 120.000 3.000
C49 "C1'" N1 C2 120.000 3.000
C49 N1 "C1'" "H1'" 109.470 3.000
C49 N1 "C1'" "O4'" 109.470 3.000
C49 N1 "C1'" "C2'" 109.470 3.000
C49 "H1'" "C1'" "O4'" 109.470 3.000
C49 "H1'" "C1'" "C2'" 108.340 3.000
C49 "O4'" "C1'" "C2'" 109.470 3.000
C49 "C1'" "O4'" "C4'" 111.800 3.000
C49 "C1'" "C2'" "H2'1" 109.470 3.000
C49 "C1'" "C2'" "H2'2" 109.470 3.000
C49 "C1'" "C2'" "C3'" 111.000 3.000
C49 "H2'1" "C2'" "H2'2" 107.900 3.000
C49 "H2'1" "C2'" "C3'" 109.470 3.000
C49 "H2'2" "C2'" "C3'" 109.470 3.000
C49 "C2'" "C3'" "H3'" 108.340 3.000
C49 "C2'" "C3'" "O3'" 109.470 3.000
C49 "C2'" "C3'" "C4'" 111.000 3.000
C49 "H3'" "C3'" "O3'" 109.470 3.000
C49 "H3'" "C3'" "C4'" 108.340 3.000
C49 "O3'" "C3'" "C4'" 109.470 3.000
C49 "C3'" "O3'" HA 109.470 3.000
C49 "C3'" "C4'" "H4'" 108.340 3.000
C49 "C3'" "C4'" "C5'" 111.000 3.000
C49 "C3'" "C4'" "O4'" 109.470 3.000
C49 "H4'" "C4'" "C5'" 108.340 3.000
C49 "H4'" "C4'" "O4'" 109.470 3.000
C49 "C5'" "C4'" "O4'" 109.470 3.000
C49 "C4'" "C5'" "H5'1" 109.470 3.000
C49 "C4'" "C5'" "H5'2" 109.470 3.000
C49 "C4'" "C5'" "O5'" 109.470 3.000
C49 "H5'1" "C5'" "H5'2" 107.900 3.000
C49 "H5'1" "C5'" "O5'" 109.470 3.000
C49 "H5'2" "C5'" "O5'" 109.470 3.000
C49 "C5'" "O5'" P 120.500 3.000
C49 "O5'" P O1P 108.200 3.000
C49 "O5'" P O2P 108.200 3.000
C49 "O5'" P O3P 108.200 3.000
C49 O1P P O2P 119.900 3.000
C49 O1P P O3P 119.900 3.000
C49 O2P P O3P 119.900 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
C49 CONST_1 SG C6 C5 C4 -150.000 0.000 0
C49 var_1 C6 C5 CM5 HM51 -123.733 20.000 1
C49 CONST_2 C6 C5 C4 N3 -30.000 0.000 0
C49 CONST_3 C5 C4 N4 HN1 0.058 0.000 0
C49 CONST_4 C5 C4 N3 C2 0.000 0.000 0
C49 CONST_5 C4 N3 C2 O2 180.000 0.000 0
C49 CONST_6 SG C6 N1 "C1'" 0.000 0.000 0
C49 CONST_7 C6 N1 C2 N3 0.000 0.000 0
C49 var_2 C6 N1 "C1'" "C2'" -93.741 20.000 1
C49 var_3 N1 "C1'" "O4'" "C4'" 120.000 20.000 1
C49 var_4 N1 "C1'" "C2'" "C3'" -150.000 20.000 3
C49 var_5 "C1'" "C2'" "C3'" "C4'" 30.000 20.000 3
C49 var_6 "C2'" "C3'" "O3'" HA 79.199 20.000 1
C49 var_7 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
C49 var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
C49 var_9 "C3'" "C4'" "C5'" "O5'" 179.526 20.000 3
C49 var_10 "C4'" "C5'" "O5'" P 179.957 20.000 1
C49 var_11 "C5'" "O5'" P O3P -54.185 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
C49 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
C49 chir_02 "C3'" "C4'" "O3'" "C2'" negativ
C49 chir_03 "C1'" "O4'" "C2'" N1 negativ
C49 chir_04 C5 C4 C6 CM5 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
C49 plan-1 N1 0.020
C49 plan-1 "C1'" 0.020
C49 plan-1 C2 0.020
C49 plan-1 C6 0.020
C49 plan-1 N3 0.020
C49 plan-1 C4 0.020
C49 plan-1 C5 0.020
C49 plan-1 O2 0.020
C49 plan-1 H3 0.020
C49 plan-1 N4 0.020
C49 plan-1 HN1 0.020
C49 plan-1 SG 0.020
# ------------------------------------------------------
|
