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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
XCT XCT '"4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHON' non-polymer 35 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XCT
#
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
XCT O2 O O 0.000 0.000 0.000 0.000
XCT C2 C CR6 0.000 0.081 0.388 -1.154
XCT N3 N NRD6 0.000 1.053 1.233 -1.493
XCT C4 C CR6 0.000 1.165 1.671 -2.740
XCT N4 N NH2 0.000 2.172 2.544 -3.079
XCT HN42 H H 0.000 2.260 2.880 -4.031
XCT HN41 H H 0.000 2.836 2.857 -2.379
XCT C5 C CR16 0.000 0.240 1.242 -3.715
XCT H5 H H 0.000 0.312 1.599 -4.735
XCT C6 C CR16 0.000 -0.738 0.378 -3.356
XCT H6 H H 0.000 -1.454 0.026 -4.088
XCT N1 N NR6 0.000 -0.812 -0.044 -2.062
XCT "C1'" C CH1 0.000 -1.871 -0.973 -1.659
XCT "H1'" H H 0.000 -2.551 -1.141 -2.505
XCT "O5'" O O2 0.000 -2.600 -0.416 -0.567
XCT "C2'" C CH2 0.000 -1.245 -2.304 -1.236
XCT "H2'1" H H 0.000 -0.586 -2.145 -0.380
XCT "H2'2" H H 0.000 -0.669 -2.719 -2.066
XCT "C3'" C CH2 0.000 -2.362 -3.281 -0.849
XCT "H3'1" H H 0.000 -1.929 -4.195 -0.437
XCT "H3'2" H H 0.000 -2.961 -3.527 -1.728
XCT "C4'" C CH1 0.000 -3.251 -2.613 0.207
XCT "H4'" H H 0.000 -2.676 -2.465 1.131
XCT "O4'" O OH1 0.000 -4.382 -3.446 0.475
XCT H4T H H 0.000 -4.079 -4.303 0.804
XCT "C5'" C CH1 0.000 -3.725 -1.259 -0.325
XCT "H5'" H H 0.000 -4.279 -1.407 -1.263
XCT "C6'" C CH2 0.000 -4.641 -0.600 0.709
XCT "H6'1" H H 0.000 -4.068 -0.374 1.611
XCT "H6'2" H H 0.000 -5.457 -1.281 0.958
XCT "O6'" O O2 0.000 -5.176 0.610 0.167
XCT P P P 0.000 -6.124 1.247 1.302
XCT OP3 O OP -0.666 -5.285 1.644 2.497
XCT OP1 O OP -0.666 -7.157 0.227 1.728
XCT OP2 O OP -0.666 -6.822 2.470 0.748
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
XCT O2 n/a C2 START
XCT C2 O2 N3 .
XCT N3 C2 C4 .
XCT C4 N3 C5 .
XCT N4 C4 HN41 .
XCT HN42 N4 . .
XCT HN41 N4 . .
XCT C5 C4 C6 .
XCT H5 C5 . .
XCT C6 C5 N1 .
XCT H6 C6 . .
XCT N1 C6 "C1'" .
XCT "C1'" N1 "C2'" .
XCT "H1'" "C1'" . .
XCT "O5'" "C1'" . .
XCT "C2'" "C1'" "C3'" .
XCT "H2'1" "C2'" . .
XCT "H2'2" "C2'" . .
XCT "C3'" "C2'" "C4'" .
XCT "H3'1" "C3'" . .
XCT "H3'2" "C3'" . .
XCT "C4'" "C3'" "C5'" .
XCT "H4'" "C4'" . .
XCT "O4'" "C4'" H4T .
XCT H4T "O4'" . .
XCT "C5'" "C4'" "C6'" .
XCT "H5'" "C5'" . .
XCT "C6'" "C5'" "O6'" .
XCT "H6'1" "C6'" . .
XCT "H6'2" "C6'" . .
XCT "O6'" "C6'" P .
XCT P "O6'" OP2 .
XCT OP3 P . .
XCT OP1 P . .
XCT OP2 P . END
XCT "C5'" "O5'" . ADD
XCT 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
XCT OP3 P deloc 1.510 0.020
XCT OP1 P deloc 1.510 0.020
XCT OP2 P deloc 1.510 0.020
XCT P "O6'" single 1.610 0.020
XCT "O6'" "C6'" single 1.426 0.020
XCT "C6'" "C5'" single 1.524 0.020
XCT "H6'1" "C6'" single 1.092 0.020
XCT "H6'2" "C6'" single 1.092 0.020
XCT "C5'" "O5'" single 1.426 0.020
XCT "C5'" "C4'" single 1.524 0.020
XCT "H5'" "C5'" single 1.099 0.020
XCT "O5'" "C1'" single 1.426 0.020
XCT "O4'" "C4'" single 1.432 0.020
XCT "C4'" "C3'" single 1.524 0.020
XCT "H4'" "C4'" single 1.099 0.020
XCT H4T "O4'" single 0.967 0.020
XCT "C3'" "C2'" single 1.524 0.020
XCT "H3'1" "C3'" single 1.092 0.020
XCT "H3'2" "C3'" single 1.092 0.020
XCT "C2'" "C1'" single 1.524 0.020
XCT "H2'1" "C2'" single 1.092 0.020
XCT "H2'2" "C2'" single 1.092 0.020
XCT "C1'" N1 single 1.465 0.020
XCT "H1'" "C1'" single 1.099 0.020
XCT N1 C2 single 1.410 0.020
XCT N1 C6 single 1.337 0.020
XCT C2 O2 double 1.250 0.020
XCT N3 C2 single 1.350 0.020
XCT C6 C5 double 1.390 0.020
XCT H6 C6 single 1.083 0.020
XCT C5 C4 single 1.390 0.020
XCT H5 C5 single 1.083 0.020
XCT C4 N3 double 1.350 0.020
XCT N4 C4 single 1.355 0.020
XCT HN41 N4 single 1.010 0.020
XCT HN42 N4 single 1.010 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
XCT O2 C2 N3 120.000 3.000
XCT O2 C2 N1 120.000 3.000
XCT N3 C2 N1 120.000 3.000
XCT C2 N3 C4 120.000 3.000
XCT N3 C4 N4 120.000 3.000
XCT N3 C4 C5 120.000 3.000
XCT N4 C4 C5 120.000 3.000
XCT C4 N4 HN42 120.000 3.000
XCT C4 N4 HN41 120.000 3.000
XCT HN42 N4 HN41 120.000 3.000
XCT C4 C5 H5 120.000 3.000
XCT C4 C5 C6 120.000 3.000
XCT H5 C5 C6 120.000 3.000
XCT C5 C6 H6 120.000 3.000
XCT C5 C6 N1 120.000 3.000
XCT H6 C6 N1 120.000 3.000
XCT C6 N1 "C1'" 120.000 3.000
XCT C6 N1 C2 120.000 3.000
XCT "C1'" N1 C2 120.000 3.000
XCT N1 "C1'" "H1'" 109.470 3.000
XCT N1 "C1'" "O5'" 109.470 3.000
XCT N1 "C1'" "C2'" 109.470 3.000
XCT "H1'" "C1'" "O5'" 109.470 3.000
XCT "H1'" "C1'" "C2'" 108.340 3.000
XCT "O5'" "C1'" "C2'" 109.470 3.000
XCT "C1'" "O5'" "C5'" 111.800 3.000
XCT "C1'" "C2'" "H2'1" 109.470 3.000
XCT "C1'" "C2'" "H2'2" 109.470 3.000
XCT "C1'" "C2'" "C3'" 111.000 3.000
XCT "H2'1" "C2'" "H2'2" 107.900 3.000
XCT "H2'1" "C2'" "C3'" 109.470 3.000
XCT "H2'2" "C2'" "C3'" 109.470 3.000
XCT "C2'" "C3'" "H3'1" 109.470 3.000
XCT "C2'" "C3'" "H3'2" 109.470 3.000
XCT "C2'" "C3'" "C4'" 111.000 3.000
XCT "H3'1" "C3'" "H3'2" 107.900 3.000
XCT "H3'1" "C3'" "C4'" 109.470 3.000
XCT "H3'2" "C3'" "C4'" 109.470 3.000
XCT "C3'" "C4'" "H4'" 108.340 3.000
XCT "C3'" "C4'" "O4'" 109.470 3.000
XCT "C3'" "C4'" "C5'" 111.000 3.000
XCT "H4'" "C4'" "O4'" 109.470 3.000
XCT "H4'" "C4'" "C5'" 108.340 3.000
XCT "O4'" "C4'" "C5'" 109.470 3.000
XCT "C4'" "O4'" H4T 109.470 3.000
XCT "C4'" "C5'" "H5'" 108.340 3.000
XCT "C4'" "C5'" "C6'" 111.000 3.000
XCT "C4'" "C5'" "O5'" 109.470 3.000
XCT "H5'" "C5'" "C6'" 108.340 3.000
XCT "H5'" "C5'" "O5'" 109.470 3.000
XCT "C6'" "C5'" "O5'" 109.470 3.000
XCT "C5'" "C6'" "H6'1" 109.470 3.000
XCT "C5'" "C6'" "H6'2" 109.470 3.000
XCT "C5'" "C6'" "O6'" 109.470 3.000
XCT "H6'1" "C6'" "H6'2" 107.900 3.000
XCT "H6'1" "C6'" "O6'" 109.470 3.000
XCT "H6'2" "C6'" "O6'" 109.470 3.000
XCT "C6'" "O6'" P 120.500 3.000
XCT "O6'" P OP3 108.200 3.000
XCT "O6'" P OP1 108.200 3.000
XCT "O6'" P OP2 108.200 3.000
XCT OP3 P OP1 119.900 3.000
XCT OP3 P OP2 119.900 3.000
XCT OP1 P OP2 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
XCT CONST_1 O2 C2 N3 C4 180.000 0.000 0
XCT CONST_2 C2 N3 C4 C5 0.000 0.000 0
XCT CONST_3 N3 C4 N4 HN41 -0.004 0.000 0
XCT CONST_4 N3 C4 C5 C6 0.000 0.000 0
XCT CONST_5 C4 C5 C6 N1 0.000 0.000 0
XCT CONST_6 C5 C6 N1 "C1'" 180.000 0.000 0
XCT CONST_7 C6 N1 C2 O2 180.000 0.000 0
XCT var_1 C6 N1 "C1'" "C2'" 114.895 20.000 1
XCT var_2 N1 "C1'" "O5'" "C5'" 180.000 20.000 1
XCT var_3 N1 "C1'" "C2'" "C3'" 180.000 20.000 3
XCT var_4 "C1'" "C2'" "C3'" "C4'" -60.000 20.000 3
XCT var_5 "C2'" "C3'" "C4'" "C5'" 60.000 20.000 3
XCT var_6 "C3'" "C4'" "O4'" H4T 59.992 20.000 1
XCT var_7 "C3'" "C4'" "C5'" "C6'" 180.000 20.000 3
XCT var_8 "C4'" "C5'" "O5'" "C1'" 60.000 20.000 1
XCT var_9 "C4'" "C5'" "C6'" "O6'" -175.036 20.000 3
XCT var_10 "C5'" "C6'" "O6'" P -179.982 20.000 1
XCT var_11 "C6'" "O6'" P OP2 -174.981 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
XCT chir_01 "C5'" "C6'" "O5'" "C4'" negativ
XCT chir_02 "C4'" "C5'" "O4'" "C3'" negativ
XCT chir_03 "C1'" "O5'" "C2'" N1 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
XCT plan-1 N1 0.020
XCT plan-1 "C1'" 0.020
XCT plan-1 C2 0.020
XCT plan-1 C6 0.020
XCT plan-1 C5 0.020
XCT plan-1 C4 0.020
XCT plan-1 N3 0.020
XCT plan-1 O2 0.020
XCT plan-1 H6 0.020
XCT plan-1 H5 0.020
XCT plan-1 N4 0.020
XCT plan-1 HN42 0.020
XCT plan-1 HN41 0.020
XCT plan-2 N4 0.020
XCT plan-2 C4 0.020
XCT plan-2 HN41 0.020
XCT plan-2 HN42 0.020
# ------------------------------------------------------
|
