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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
0DT 0DT '. ' non-polymer 34 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0DT
#
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
0DT O4 O O 0.000 0.000 0.000 0.000
0DT C4 C CR6 0.000 -1.187 -0.240 0.132
0DT N3 N NR16 0.000 -1.600 -1.489 0.428
0DT H3 H H 0.000 -0.902 -2.251 0.546
0DT C2 C CR6 0.000 -2.911 -1.754 0.572
0DT O2 O O 0.000 -3.269 -2.885 0.839
0DT C5 C CR6 0.000 -2.146 0.789 -0.026
0DT C5M C CH3 0.000 -1.711 2.193 -0.358
0DT H73 H H 0.000 -2.142 2.488 -1.280
0DT H72 H H 0.000 -2.030 2.852 0.407
0DT H71 H H 0.000 -0.655 2.226 -0.436
0DT C6 C CR16 0.000 -3.456 0.494 0.118
0DT H6 H H 0.000 -4.205 1.267 -0.009
0DT N1 N NR6 0.000 -3.833 -0.785 0.425
0DT "C1'" C CH1 0.000 -5.254 -1.103 0.588
0DT "H1'" H H 0.000 -5.444 -1.503 1.593
0DT "O4'" O O2 0.000 -6.061 0.071 0.353
0DT "C2'" C CH2 0.000 -5.705 -2.115 -0.489
0DT "H2'" H H 0.000 -5.731 -3.137 -0.106
0DT "H2''" H H 0.000 -5.074 -2.076 -1.379
0DT "C3'" C CH1 0.000 -7.137 -1.662 -0.852
0DT "H3'" H H 0.000 -7.196 -1.382 -1.913
0DT "O3'" O OH1 0.000 -8.078 -2.694 -0.555
0DT "HO3'" H H 0.000 -7.911 -3.456 -1.126
0DT "C4'" C CH1 0.000 -7.381 -0.431 0.049
0DT "H4'" H H 0.000 -7.901 -0.727 0.971
0DT "C5'" C CH2 0.000 -8.192 0.627 -0.704
0DT "H5'" H H 0.000 -9.141 0.194 -1.028
0DT "H5''" H H 0.000 -7.630 0.963 -1.577
0DT "O5'" O O2 0.000 -8.443 1.737 0.159
0DT P P P 0.000 -9.272 3.037 -0.303
0DT OP3 O OP -0.666 -9.460 3.963 0.879
0DT OP1 O OP -0.666 -10.625 2.612 -0.830
0DT OP2 O OP -0.666 -8.511 3.760 -1.394
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
0DT O4 n/a C4 START
0DT C4 O4 C5 .
0DT N3 C4 C2 .
0DT H3 N3 . .
0DT C2 N3 O2 .
0DT O2 C2 . .
0DT C5 C4 C6 .
0DT C5M C5 H71 .
0DT H73 C5M . .
0DT H72 C5M . .
0DT H71 C5M . .
0DT C6 C5 N1 .
0DT H6 C6 . .
0DT N1 C6 "C1'" .
0DT "C1'" N1 "C2'" .
0DT "H1'" "C1'" . .
0DT "O4'" "C1'" . .
0DT "C2'" "C1'" "C3'" .
0DT "H2'" "C2'" . .
0DT "H2''" "C2'" . .
0DT "C3'" "C2'" "C4'" .
0DT "H3'" "C3'" . .
0DT "O3'" "C3'" "HO3'" .
0DT "HO3'" "O3'" . .
0DT "C4'" "C3'" "C5'" .
0DT "H4'" "C4'" . .
0DT "C5'" "C4'" "O5'" .
0DT "H5'" "C5'" . .
0DT "H5''" "C5'" . .
0DT "O5'" "C5'" P .
0DT P "O5'" OP2 .
0DT OP3 P . .
0DT OP1 P . .
0DT OP2 P . END
0DT "C4'" "O4'" . ADD
0DT 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
0DT OP3 P deloc 1.510 0.020
0DT OP1 P deloc 1.510 0.020
0DT OP2 P deloc 1.510 0.020
0DT P "O5'" single 1.610 0.020
0DT "O5'" "C5'" single 1.426 0.020
0DT "C5'" "C4'" single 1.524 0.020
0DT "H5'" "C5'" single 1.092 0.020
0DT "H5''" "C5'" single 1.092 0.020
0DT "C4'" "O4'" single 1.426 0.020
0DT "C4'" "C3'" single 1.524 0.020
0DT "H4'" "C4'" single 1.099 0.020
0DT "O4'" "C1'" single 1.426 0.020
0DT "O3'" "C3'" single 1.432 0.020
0DT "C3'" "C2'" single 1.524 0.020
0DT "H3'" "C3'" single 1.099 0.020
0DT "HO3'" "O3'" single 0.967 0.020
0DT "C2'" "C1'" single 1.524 0.020
0DT "H2'" "C2'" single 1.092 0.020
0DT "H2''" "C2'" single 1.092 0.020
0DT "C1'" N1 single 1.465 0.020
0DT "H1'" "C1'" single 1.099 0.020
0DT N1 C2 single 1.410 0.020
0DT N1 C6 single 1.337 0.020
0DT O2 C2 double 1.250 0.020
0DT C2 N3 single 1.337 0.020
0DT N3 C4 single 1.337 0.020
0DT H3 N3 single 1.040 0.020
0DT C4 O4 double 1.250 0.020
0DT C5 C4 single 1.487 0.020
0DT C5M C5 single 1.506 0.020
0DT C6 C5 double 1.390 0.020
0DT H71 C5M single 1.059 0.020
0DT H72 C5M single 1.059 0.020
0DT H73 C5M single 1.059 0.020
0DT H6 C6 single 1.083 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
0DT O4 C4 N3 120.000 3.000
0DT O4 C4 C5 120.000 3.000
0DT N3 C4 C5 120.000 3.000
0DT C4 N3 H3 120.000 3.000
0DT C4 N3 C2 120.000 3.000
0DT H3 N3 C2 120.000 3.000
0DT N3 C2 O2 120.000 3.000
0DT N3 C2 N1 120.000 3.000
0DT O2 C2 N1 120.000 3.000
0DT C4 C5 C5M 120.000 3.000
0DT C4 C5 C6 120.000 3.000
0DT C5M C5 C6 120.000 3.000
0DT C5 C5M H73 109.470 3.000
0DT C5 C5M H72 109.470 3.000
0DT C5 C5M H71 109.470 3.000
0DT H73 C5M H72 109.470 3.000
0DT H73 C5M H71 109.470 3.000
0DT H72 C5M H71 109.470 3.000
0DT C5 C6 H6 120.000 3.000
0DT C5 C6 N1 120.000 3.000
0DT H6 C6 N1 120.000 3.000
0DT C6 N1 "C1'" 120.000 3.000
0DT C6 N1 C2 120.000 3.000
0DT "C1'" N1 C2 120.000 3.000
0DT N1 "C1'" "H1'" 109.470 3.000
0DT N1 "C1'" "O4'" 109.470 3.000
0DT N1 "C1'" "C2'" 109.470 3.000
0DT "H1'" "C1'" "O4'" 109.470 3.000
0DT "H1'" "C1'" "C2'" 108.340 3.000
0DT "O4'" "C1'" "C2'" 109.470 3.000
0DT "C1'" "O4'" "C4'" 111.800 3.000
0DT "C1'" "C2'" "H2'" 109.470 3.000
0DT "C1'" "C2'" "H2''" 109.470 3.000
0DT "C1'" "C2'" "C3'" 111.000 3.000
0DT "H2'" "C2'" "H2''" 107.900 3.000
0DT "H2'" "C2'" "C3'" 109.470 3.000
0DT "H2''" "C2'" "C3'" 109.470 3.000
0DT "C2'" "C3'" "H3'" 108.340 3.000
0DT "C2'" "C3'" "O3'" 109.470 3.000
0DT "C2'" "C3'" "C4'" 111.000 3.000
0DT "H3'" "C3'" "O3'" 109.470 3.000
0DT "H3'" "C3'" "C4'" 108.340 3.000
0DT "O3'" "C3'" "C4'" 109.470 3.000
0DT "C3'" "O3'" "HO3'" 109.470 3.000
0DT "C3'" "C4'" "H4'" 108.340 3.000
0DT "C3'" "C4'" "C5'" 111.000 3.000
0DT "C3'" "C4'" "O4'" 109.470 3.000
0DT "H4'" "C4'" "C5'" 108.340 3.000
0DT "H4'" "C4'" "O4'" 109.470 3.000
0DT "C5'" "C4'" "O4'" 109.470 3.000
0DT "C4'" "C5'" "H5'" 109.470 3.000
0DT "C4'" "C5'" "H5''" 109.470 3.000
0DT "C4'" "C5'" "O5'" 109.470 3.000
0DT "H5'" "C5'" "H5''" 107.900 3.000
0DT "H5'" "C5'" "O5'" 109.470 3.000
0DT "H5''" "C5'" "O5'" 109.470 3.000
0DT "C5'" "O5'" P 120.500 3.000
0DT "O5'" P OP3 108.200 3.000
0DT "O5'" P OP1 108.200 3.000
0DT "O5'" P OP2 108.200 3.000
0DT OP3 P OP1 119.900 3.000
0DT OP3 P OP2 119.900 3.000
0DT 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
0DT CONST_1 O4 C4 N3 C2 180.000 0.000 0
0DT CONST_2 C4 N3 C2 O2 180.000 0.000 0
0DT CONST_3 O4 C4 C5 C6 180.000 0.000 0
0DT var_1 C4 C5 C5M H71 -0.023 20.000 1
0DT CONST_4 C4 C5 C6 N1 0.000 0.000 0
0DT CONST_5 C5 C6 N1 "C1'" 180.000 0.000 0
0DT CONST_6 C6 N1 C2 N3 0.000 0.000 0
0DT var_2 C6 N1 "C1'" "C2'" 116.554 20.000 1
0DT var_3 N1 "C1'" "O4'" "C4'" 150.000 20.000 1
0DT var_4 N1 "C1'" "C2'" "C3'" -150.000 20.000 3
0DT var_5 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
0DT var_6 "C2'" "C3'" "O3'" "HO3'" -65.325 20.000 1
0DT var_7 "C2'" "C3'" "C4'" "C5'" 150.000 20.000 3
0DT var_8 "C3'" "C4'" "O4'" "C1'" -30.000 20.000 1
0DT var_9 "C3'" "C4'" "C5'" "O5'" 178.163 20.000 3
0DT var_10 "C4'" "C5'" "O5'" P 179.992 20.000 1
0DT var_11 "C5'" "O5'" P OP2 -64.999 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
0DT chir_01 "C4'" "C5'" "O4'" "C3'" positiv
0DT chir_02 "C3'" "C4'" "O3'" "C2'" positiv
0DT chir_03 "C1'" "O4'" "C2'" N1 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
0DT plan-1 N1 0.020
0DT plan-1 "C1'" 0.020
0DT plan-1 C2 0.020
0DT plan-1 C6 0.020
0DT plan-1 N3 0.020
0DT plan-1 C4 0.020
0DT plan-1 C5 0.020
0DT plan-1 O2 0.020
0DT plan-1 H3 0.020
0DT plan-1 O4 0.020
0DT plan-1 C5M 0.020
0DT plan-1 H6 0.020
# ------------------------------------------------------
|
