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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
C36 C36 '5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-' non-polymer 38 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C36
#
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
C36 F F F 0.000 0.000 0.000 0.000
C36 C5 C CT 0.000 -0.692 1.021 0.596
C36 C C CH2 0.000 -0.482 0.870 2.101
C36 HC1 H H 0.000 -0.872 -0.093 2.437
C36 HC3 H H 0.000 -0.997 1.675 2.631
C36 OXT O OH1 0.000 0.906 0.939 2.371
C36 HXT H H 0.000 1.394 0.910 1.539
C36 C4 C C 0.000 -0.153 2.365 0.125
C36 N4 N NH2 0.000 1.145 2.373 -0.323
C36 H4N2 H H 0.000 1.698 1.519 -0.330
C36 H4N1 H H 0.000 1.576 3.234 -0.654
C36 N3 N N 0.000 -0.875 3.449 0.162
C36 C2 C C 0.000 -2.162 3.439 0.626
C36 O2 O O 0.000 -2.813 4.391 1.030
C36 C6 C CH2 0.000 -2.139 0.874 0.166
C36 H6 H H 0.000 -2.563 -0.025 0.618
C36 HC2 H H 0.000 -2.187 0.789 -0.922
C36 N1 N N 0.000 -2.902 2.046 0.599
C36 "C1'" C CH1 0.000 -4.307 1.991 1.012
C36 "H1'" H H 0.000 -4.928 2.196 0.129
C36 "O4'" O O2 0.000 -4.716 2.888 2.059
C36 "C2'" C CH2 0.000 -4.626 0.582 1.493
C36 "H2'1" H H 0.000 -3.814 0.134 2.070
C36 "H2'2" H H 0.000 -4.908 -0.091 0.680
C36 "C3'" C CH1 0.000 -5.818 0.815 2.393
C36 "H3'" H H 0.000 -5.918 0.025 3.151
C36 "O3'" O OH1 0.000 -6.996 0.939 1.599
C36 HA H H 0.000 -7.012 0.234 0.937
C36 "C4'" C CH1 0.000 -5.509 2.166 3.021
C36 "H4'" H H 0.000 -6.445 2.709 3.217
C36 "C5'" C CH2 0.000 -4.698 2.052 4.305
C36 "H5'1" H H 0.000 -3.747 1.557 4.100
C36 "H5'2" H H 0.000 -5.255 1.476 5.047
C36 "O5'" O O2 0.000 -4.455 3.356 4.804
C36 P P P 0.000 -3.604 3.514 6.173
C36 O3P O OP -0.666 -2.341 2.727 5.903
C36 O1P O OP -0.666 -3.392 4.940 6.632
C36 O2P O OP -0.666 -4.362 2.635 7.145
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
C36 F n/a C5 START
C36 C5 F C6 .
C36 C C5 OXT .
C36 HC1 C . .
C36 HC3 C . .
C36 OXT C HXT .
C36 HXT OXT . .
C36 C4 C5 N3 .
C36 N4 C4 H4N1 .
C36 H4N2 N4 . .
C36 H4N1 N4 . .
C36 N3 C4 C2 .
C36 C2 N3 O2 .
C36 O2 C2 . .
C36 C6 C5 N1 .
C36 H6 C6 . .
C36 HC2 C6 . .
C36 N1 C6 "C1'" .
C36 "C1'" N1 "C2'" .
C36 "H1'" "C1'" . .
C36 "O4'" "C1'" . .
C36 "C2'" "C1'" "C3'" .
C36 "H2'1" "C2'" . .
C36 "H2'2" "C2'" . .
C36 "C3'" "C2'" "C4'" .
C36 "H3'" "C3'" . .
C36 "O3'" "C3'" HA .
C36 HA "O3'" . .
C36 "C4'" "C3'" "C5'" .
C36 "H4'" "C4'" . .
C36 "C5'" "C4'" "O5'" .
C36 "H5'1" "C5'" . .
C36 "H5'2" "C5'" . .
C36 "O5'" "C5'" P .
C36 P "O5'" O2P .
C36 O3P P . .
C36 O1P P . .
C36 O2P P . END
C36 "C4'" "O4'" . ADD
C36 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
C36 OXT C single 1.432 0.020
C36 HXT OXT single 0.967 0.020
C36 O3P P deloc 1.510 0.020
C36 O1P P deloc 1.510 0.020
C36 O2P P deloc 1.510 0.020
C36 P "O5'" single 1.610 0.020
C36 "O5'" "C5'" single 1.426 0.020
C36 "C5'" "C4'" single 1.524 0.020
C36 "H5'1" "C5'" single 1.092 0.020
C36 "H5'2" "C5'" single 1.092 0.020
C36 "C4'" "O4'" single 1.426 0.020
C36 "C4'" "C3'" single 1.524 0.020
C36 "H4'" "C4'" single 1.099 0.020
C36 "O4'" "C1'" single 1.426 0.020
C36 "O3'" "C3'" single 1.432 0.020
C36 "C3'" "C2'" single 1.524 0.020
C36 "H3'" "C3'" single 1.099 0.020
C36 HA "O3'" single 0.967 0.020
C36 "C2'" "C1'" single 1.524 0.020
C36 "H2'1" "C2'" single 1.092 0.020
C36 "H2'2" "C2'" single 1.092 0.020
C36 "C1'" N1 single 1.455 0.020
C36 "H1'" "C1'" single 1.099 0.020
C36 N1 C2 single 1.330 0.020
C36 N1 C6 single 1.455 0.020
C36 O2 C2 double 1.220 0.020
C36 C2 N3 single 1.330 0.020
C36 N3 C4 double 1.260 0.020
C36 N4 C4 single 1.332 0.020
C36 C4 C5 single 1.507 0.020
C36 H4N1 N4 single 1.010 0.020
C36 H4N2 N4 single 1.010 0.020
C36 C6 C5 single 1.524 0.020
C36 C5 F single 1.320 0.020
C36 C C5 single 1.524 0.020
C36 H6 C6 single 1.092 0.020
C36 HC1 C single 1.092 0.020
C36 HC2 C6 single 1.092 0.020
C36 HC3 C single 1.092 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
C36 F C5 C 109.470 3.000
C36 F C5 C4 109.470 3.000
C36 F C5 C6 109.470 3.000
C36 C C5 C4 109.470 3.000
C36 C C5 C6 111.000 3.000
C36 C4 C5 C6 109.470 3.000
C36 C5 C HC1 109.470 3.000
C36 C5 C HC3 109.470 3.000
C36 C5 C OXT 109.470 3.000
C36 HC1 C HC3 107.900 3.000
C36 HC1 C OXT 109.470 3.000
C36 HC3 C OXT 109.470 3.000
C36 C OXT HXT 109.470 3.000
C36 C5 C4 N4 120.000 3.000
C36 C5 C4 N3 116.500 3.000
C36 N4 C4 N3 120.000 3.000
C36 C4 N4 H4N2 120.000 3.000
C36 C4 N4 H4N1 120.000 3.000
C36 H4N2 N4 H4N1 120.000 3.000
C36 C4 N3 C2 120.000 3.000
C36 N3 C2 O2 123.000 3.000
C36 N3 C2 N1 120.000 3.000
C36 O2 C2 N1 123.000 3.000
C36 C5 C6 H6 109.470 3.000
C36 C5 C6 HC2 109.470 3.000
C36 C5 C6 N1 109.500 3.000
C36 H6 C6 HC2 107.900 3.000
C36 H6 C6 N1 109.470 3.000
C36 HC2 C6 N1 109.470 3.000
C36 C6 N1 "C1'" 112.000 3.000
C36 C6 N1 C2 127.000 3.000
C36 "C1'" N1 C2 121.000 3.000
C36 N1 "C1'" "H1'" 109.470 3.000
C36 N1 "C1'" "O4'" 109.500 3.000
C36 N1 "C1'" "C2'" 105.000 3.000
C36 "H1'" "C1'" "O4'" 109.470 3.000
C36 "H1'" "C1'" "C2'" 108.340 3.000
C36 "O4'" "C1'" "C2'" 109.470 3.000
C36 "C1'" "O4'" "C4'" 111.800 3.000
C36 "C1'" "C2'" "H2'1" 109.470 3.000
C36 "C1'" "C2'" "H2'2" 109.470 3.000
C36 "C1'" "C2'" "C3'" 111.000 3.000
C36 "H2'1" "C2'" "H2'2" 107.900 3.000
C36 "H2'1" "C2'" "C3'" 109.470 3.000
C36 "H2'2" "C2'" "C3'" 109.470 3.000
C36 "C2'" "C3'" "H3'" 108.340 3.000
C36 "C2'" "C3'" "O3'" 109.470 3.000
C36 "C2'" "C3'" "C4'" 111.000 3.000
C36 "H3'" "C3'" "O3'" 109.470 3.000
C36 "H3'" "C3'" "C4'" 108.340 3.000
C36 "O3'" "C3'" "C4'" 109.470 3.000
C36 "C3'" "O3'" HA 109.470 3.000
C36 "C3'" "C4'" "H4'" 108.340 3.000
C36 "C3'" "C4'" "C5'" 111.000 3.000
C36 "C3'" "C4'" "O4'" 109.470 3.000
C36 "H4'" "C4'" "C5'" 108.340 3.000
C36 "H4'" "C4'" "O4'" 109.470 3.000
C36 "C5'" "C4'" "O4'" 109.470 3.000
C36 "C4'" "C5'" "H5'1" 109.470 3.000
C36 "C4'" "C5'" "H5'2" 109.470 3.000
C36 "C4'" "C5'" "O5'" 109.470 3.000
C36 "H5'1" "C5'" "H5'2" 107.900 3.000
C36 "H5'1" "C5'" "O5'" 109.470 3.000
C36 "H5'2" "C5'" "O5'" 109.470 3.000
C36 "C5'" "O5'" P 120.500 3.000
C36 "O5'" P O3P 108.200 3.000
C36 "O5'" P O1P 108.200 3.000
C36 "O5'" P O2P 108.200 3.000
C36 O3P P O1P 119.900 3.000
C36 O3P P O2P 119.900 3.000
C36 O1P P O2P 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
C36 var_1 F C5 C OXT 59.050 20.000 1
C36 var_2 C5 C OXT HXT -9.679 20.000 1
C36 var_3 F C5 C4 N3 150.000 20.000 1
C36 CONST_1 C5 C4 N4 H4N1 180.000 0.000 0
C36 CONST_2 C5 C4 N3 C2 0.000 0.000 0
C36 CONST_3 C4 N3 C2 O2 150.000 0.000 0
C36 var_4 F C5 C6 N1 180.000 20.000 1
C36 var_5 C5 C6 N1 "C1'" -150.000 20.000 1
C36 CONST_4 C6 N1 C2 N3 0.000 0.000 0
C36 var_6 C6 N1 "C1'" "C2'" 24.367 20.000 3
C36 var_7 N1 "C1'" "O4'" "C4'" -120.000 20.000 1
C36 var_8 N1 "C1'" "C2'" "C3'" 150.000 20.000 3
C36 var_9 "C1'" "C2'" "C3'" "C4'" -30.000 20.000 3
C36 var_10 "C2'" "C3'" "O3'" HA 46.075 20.000 1
C36 var_11 "C2'" "C3'" "C4'" "C5'" -90.000 20.000 3
C36 var_12 "C3'" "C4'" "O4'" "C1'" 0.000 20.000 1
C36 var_13 "C3'" "C4'" "C5'" "O5'" 179.556 20.000 3
C36 var_14 "C4'" "C5'" "O5'" P -179.988 20.000 1
C36 var_15 "C5'" "O5'" P O2P -54.229 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
C36 chir_01 "C4'" "C5'" "O4'" "C3'" negativ
C36 chir_02 "C3'" "C4'" "O3'" "C2'" negativ
C36 chir_03 "C1'" "O4'" "C2'" N1 positiv
C36 chir_04 C5 C4 C6 F 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
C36 plan-1 N1 0.020
C36 plan-1 "C1'" 0.020
C36 plan-1 C2 0.020
C36 plan-1 C6 0.020
C36 plan-2 C2 0.020
C36 plan-2 N1 0.020
C36 plan-2 O2 0.020
C36 plan-2 N3 0.020
C36 plan-3 N3 0.020
C36 plan-3 C2 0.020
C36 plan-3 C4 0.020
C36 plan-4 C4 0.020
C36 plan-4 N3 0.020
C36 plan-4 N4 0.020
C36 plan-4 C5 0.020
C36 plan-4 H4N2 0.020
C36 plan-4 H4N1 0.020
C36 plan-5 N4 0.020
C36 plan-5 C4 0.020
C36 plan-5 H4N1 0.020
C36 plan-5 H4N2 0.020
# ------------------------------------------------------
|
