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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
C45 C45 'N4-METHOXY-2'-DEOXY-CYTIDINE-5'-MONO' non-polymer 36 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C45
#
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
C45 O3P O OP -0.666 0.000 0.000 0.000
C45 P P P 0.000 -0.242 -0.886 -1.202
C45 O1P O OP -0.666 0.596 -2.140 -1.081
C45 O2P O OP -0.666 0.142 -0.144 -2.463
C45 "O5'" O O2 0.000 -1.801 -1.285 -1.269
C45 "C5'" C CH2 0.000 -2.536 -0.066 -1.382
C45 "H5'1" H H 0.000 -2.230 0.460 -2.289
C45 "H5'2" H H 0.000 -2.332 0.562 -0.512
C45 "C4'" C CH1 0.000 -4.032 -0.376 -1.450
C45 "H4'" H H 0.000 -4.248 -1.050 -2.291
C45 "C3'" C CH1 0.000 -4.856 0.930 -1.574
C45 "H3'" H H 0.000 -4.412 1.731 -0.967
C45 "O3'" O OH1 0.000 -4.973 1.332 -2.941
C45 HA H H 0.000 -5.565 2.094 -3.002
C45 "C2'" C CH2 0.000 -6.229 0.502 -1.003
C45 "H2'2" H H 0.000 -6.935 0.236 -1.793
C45 "H2'1" H H 0.000 -6.668 1.276 -0.370
C45 "O4'" O O2 0.000 -4.493 -0.952 -0.207
C45 "C1'" C CH1 0.000 -5.914 -0.742 -0.153
C45 "H1'" H H 0.000 -6.437 -1.617 -0.562
C45 N1 N NR6 0.000 -6.330 -0.516 1.233
C45 C6 C CR16 0.000 -7.255 -1.338 1.805
C45 H6 H H 0.000 -7.687 -2.154 1.239
C45 C5 C CR16 0.000 -7.628 -1.123 3.090
C45 H5 H H 0.000 -8.354 -1.769 3.567
C45 C4 C CR6 0.000 -7.056 -0.045 3.795
C45 N3 N NRD6 0.000 -6.161 0.729 3.196
C45 C2 C CR6 0.000 -5.799 0.500 1.935
C45 O2 O O 0.000 -4.973 1.227 1.407
C45 N4 N NH1 0.000 -7.421 0.200 5.098
C45 H4 H H 0.000 -8.105 -0.390 5.551
C45 O O O2 0.000 -6.840 1.279 5.805
C45 CM2 C CH3 0.000 -7.413 1.273 7.114
C45 HM23 H H 0.000 -8.463 1.394 7.041
C45 HM22 H H 0.000 -7.197 0.352 7.591
C45 HM21 H H 0.000 -7.006 2.069 7.683
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
C45 O3P n/a P START
C45 P O3P "O5'" .
C45 O1P P . .
C45 O2P P . .
C45 "O5'" P "C5'" .
C45 "C5'" "O5'" "C4'" .
C45 "H5'1" "C5'" . .
C45 "H5'2" "C5'" . .
C45 "C4'" "C5'" "O4'" .
C45 "H4'" "C4'" . .
C45 "C3'" "C4'" "C2'" .
C45 "H3'" "C3'" . .
C45 "O3'" "C3'" HA .
C45 HA "O3'" . .
C45 "C2'" "C3'" "H2'1" .
C45 "H2'2" "C2'" . .
C45 "H2'1" "C2'" . .
C45 "O4'" "C4'" "C1'" .
C45 "C1'" "O4'" N1 .
C45 "H1'" "C1'" . .
C45 N1 "C1'" C6 .
C45 C6 N1 C5 .
C45 H6 C6 . .
C45 C5 C6 C4 .
C45 H5 C5 . .
C45 C4 C5 N4 .
C45 N3 C4 C2 .
C45 C2 N3 O2 .
C45 O2 C2 . .
C45 N4 C4 O .
C45 H4 N4 . .
C45 O N4 CM2 .
C45 CM2 O HM21 .
C45 HM23 CM2 . .
C45 HM22 CM2 . .
C45 HM21 CM2 . END
C45 N1 C2 . ADD
C45 "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
C45 N1 C2 single 1.410 0.020
C45 C6 N1 single 1.337 0.020
C45 N1 "C1'" single 1.465 0.020
C45 C2 N3 single 1.350 0.020
C45 O2 C2 double 1.250 0.020
C45 N3 C4 double 1.350 0.020
C45 C4 C5 single 1.390 0.020
C45 N4 C4 single 1.350 0.020
C45 C5 C6 double 1.390 0.020
C45 H5 C5 single 1.083 0.020
C45 H6 C6 single 1.083 0.020
C45 O N4 single 1.335 0.020
C45 H4 N4 single 1.010 0.020
C45 "C1'" "C2'" single 1.524 0.020
C45 "C1'" "O4'" single 1.426 0.020
C45 "H1'" "C1'" single 1.099 0.020
C45 "C2'" "C3'" single 1.524 0.020
C45 "H2'1" "C2'" single 1.092 0.020
C45 "H2'2" "C2'" single 1.092 0.020
C45 CM2 O single 1.426 0.020
C45 HM21 CM2 single 1.059 0.020
C45 HM22 CM2 single 1.059 0.020
C45 HM23 CM2 single 1.059 0.020
C45 "C3'" "C4'" single 1.524 0.020
C45 "O3'" "C3'" single 1.432 0.020
C45 "H3'" "C3'" single 1.099 0.020
C45 "O4'" "C4'" single 1.426 0.020
C45 "C4'" "C5'" single 1.524 0.020
C45 "H4'" "C4'" single 1.099 0.020
C45 HA "O3'" single 0.967 0.020
C45 "C5'" "O5'" single 1.426 0.020
C45 "H5'1" "C5'" single 1.092 0.020
C45 "H5'2" "C5'" single 1.092 0.020
C45 "O5'" P single 1.610 0.020
C45 O1P P deloc 1.510 0.020
C45 O2P P deloc 1.510 0.020
C45 P O3P 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
C45 O3P P O1P 119.900 3.000
C45 O3P P O2P 119.900 3.000
C45 O3P P "O5'" 108.200 3.000
C45 O1P P O2P 119.900 3.000
C45 O1P P "O5'" 108.200 3.000
C45 O2P P "O5'" 108.200 3.000
C45 P "O5'" "C5'" 120.500 3.000
C45 "O5'" "C5'" "H5'1" 109.470 3.000
C45 "O5'" "C5'" "H5'2" 109.470 3.000
C45 "O5'" "C5'" "C4'" 109.470 3.000
C45 "H5'1" "C5'" "H5'2" 107.900 3.000
C45 "H5'1" "C5'" "C4'" 109.470 3.000
C45 "H5'2" "C5'" "C4'" 109.470 3.000
C45 "C5'" "C4'" "H4'" 108.340 3.000
C45 "C5'" "C4'" "C3'" 111.000 3.000
C45 "C5'" "C4'" "O4'" 109.470 3.000
C45 "H4'" "C4'" "C3'" 108.340 3.000
C45 "H4'" "C4'" "O4'" 109.470 3.000
C45 "C3'" "C4'" "O4'" 109.470 3.000
C45 "C4'" "C3'" "H3'" 108.340 3.000
C45 "C4'" "C3'" "O3'" 109.470 3.000
C45 "C4'" "C3'" "C2'" 111.000 3.000
C45 "H3'" "C3'" "O3'" 109.470 3.000
C45 "H3'" "C3'" "C2'" 108.340 3.000
C45 "O3'" "C3'" "C2'" 109.470 3.000
C45 "C3'" "O3'" HA 109.470 3.000
C45 "C3'" "C2'" "H2'2" 109.470 3.000
C45 "C3'" "C2'" "H2'1" 109.470 3.000
C45 "C3'" "C2'" "C1'" 111.000 3.000
C45 "H2'2" "C2'" "H2'1" 107.900 3.000
C45 "H2'2" "C2'" "C1'" 109.470 3.000
C45 "H2'1" "C2'" "C1'" 109.470 3.000
C45 "C4'" "O4'" "C1'" 111.800 3.000
C45 "O4'" "C1'" "H1'" 109.470 3.000
C45 "O4'" "C1'" N1 109.470 3.000
C45 "O4'" "C1'" "C2'" 109.470 3.000
C45 "H1'" "C1'" N1 109.470 3.000
C45 "H1'" "C1'" "C2'" 108.340 3.000
C45 N1 "C1'" "C2'" 109.470 3.000
C45 "C1'" N1 C6 120.000 3.000
C45 "C1'" N1 C2 120.000 3.000
C45 C6 N1 C2 120.000 3.000
C45 N1 C6 H6 120.000 3.000
C45 N1 C6 C5 120.000 3.000
C45 H6 C6 C5 120.000 3.000
C45 C6 C5 H5 120.000 3.000
C45 C6 C5 C4 120.000 3.000
C45 H5 C5 C4 120.000 3.000
C45 C5 C4 N3 120.000 3.000
C45 C5 C4 N4 120.000 3.000
C45 N3 C4 N4 120.000 3.000
C45 C4 N3 C2 120.000 3.000
C45 N3 C2 O2 120.000 3.000
C45 N3 C2 N1 120.000 3.000
C45 O2 C2 N1 120.000 3.000
C45 C4 N4 H4 120.000 3.000
C45 C4 N4 O 120.000 3.000
C45 H4 N4 O 120.000 3.000
C45 N4 O CM2 120.000 3.000
C45 O CM2 HM23 109.470 3.000
C45 O CM2 HM22 109.470 3.000
C45 O CM2 HM21 109.470 3.000
C45 HM23 CM2 HM22 109.470 3.000
C45 HM23 CM2 HM21 109.470 3.000
C45 HM22 CM2 HM21 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
C45 var_1 O3P P "O5'" "C5'" 59.972 20.000 1
C45 var_2 P "O5'" "C5'" "C4'" -179.996 20.000 1
C45 var_3 "O5'" "C5'" "C4'" "O4'" 65.747 20.000 3
C45 var_4 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
C45 var_5 "C4'" "C3'" "O3'" HA 174.173 20.000 1
C45 var_6 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
C45 var_7 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
C45 var_8 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
C45 var_9 "O4'" "C1'" "C2'" "C3'" 0.000 20.000 3
C45 var_10 "O4'" "C1'" N1 C6 -121.767 20.000 1
C45 CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
C45 CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
C45 CONST_3 N1 C6 C5 C4 0.000 0.000 0
C45 CONST_4 C6 C5 C4 N4 180.000 0.000 0
C45 CONST_5 C5 C4 N3 C2 0.000 0.000 0
C45 CONST_6 C4 N3 C2 O2 180.000 0.000 0
C45 var_11 C5 C4 N4 O 179.660 20.000 1
C45 var_12 C4 N4 O CM2 -179.964 20.000 1
C45 var_13 N4 O CM2 HM21 -179.958 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
C45 chir_01 "C1'" N1 "C2'" "O4'" negativ
C45 chir_02 "C3'" "C2'" "C4'" "O3'" negativ
C45 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
C45 plan-1 N1 0.020
C45 plan-1 C2 0.020
C45 plan-1 C6 0.020
C45 plan-1 "C1'" 0.020
C45 plan-1 N3 0.020
C45 plan-1 C4 0.020
C45 plan-1 C5 0.020
C45 plan-1 O2 0.020
C45 plan-1 N4 0.020
C45 plan-1 H5 0.020
C45 plan-1 H6 0.020
C45 plan-1 H4 0.020
C45 plan-2 N4 0.020
C45 plan-2 C4 0.020
C45 plan-2 O 0.020
C45 plan-2 H4 0.020
# ------------------------------------------------------
|
