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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
2DI 2DI '9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYD' non-polymer 29 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2DI
#
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
2DI O6 O O 0.000 0.000 0.000 0.000
2DI C6 C CR6 0.000 -0.879 -0.205 0.819
2DI N1 N NR16 0.000 -0.581 -0.632 2.066
2DI HN1 H H 0.000 0.411 -0.789 2.335
2DI C2 C CR16 0.000 -1.568 -0.856 2.969
2DI H2 H H 0.000 -1.302 -1.200 3.960
2DI N3 N NRD6 0.000 -2.826 -0.672 2.682
2DI C5 C CR56 0.000 -2.243 0.001 0.490
2DI C4 C CR56 0.000 -3.208 -0.243 1.471
2DI N7 N NRD5 0.000 -2.894 0.410 -0.623
2DI C8 C CR15 0.000 -4.176 0.426 -0.390
2DI H8 H H 0.000 -4.936 0.714 -1.106
2DI N9 N NR5 0.000 -4.416 0.026 0.891
2DI "C1'" C CH1 0.000 -5.729 -0.087 1.529
2DI "H1'" H H 0.000 -5.726 -0.905 2.263
2DI "O4'" O O2 0.000 -6.757 -0.306 0.539
2DI "C2'" C CH2 0.000 -6.113 1.243 2.212
2DI "H2'1" H H 0.000 -5.605 2.098 1.760
2DI "H2'2" H H 0.000 -5.911 1.227 3.285
2DI "C3'" C CH2 0.000 -7.635 1.362 1.975
2DI "H3'1" H H 0.000 -7.890 2.246 1.386
2DI "H3'2" H H 0.000 -8.196 1.376 2.911
2DI "C4'" C CH1 0.000 -7.991 0.089 1.177
2DI "H4'" H H 0.000 -8.340 -0.701 1.856
2DI "C5'" C CH2 0.000 -9.060 0.398 0.127
2DI "H5'1" H H 0.000 -8.694 1.177 -0.546
2DI "H5'2" H H 0.000 -9.967 0.746 0.625
2DI "O5'" O OH1 0.000 -9.348 -0.783 -0.622
2DI "H5'" H H 0.000 -10.023 -0.586 -1.285
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
2DI O6 n/a C6 START
2DI C6 O6 C5 .
2DI N1 C6 C2 .
2DI HN1 N1 . .
2DI C2 N1 N3 .
2DI H2 C2 . .
2DI N3 C2 . .
2DI C5 C6 N7 .
2DI C4 C5 . .
2DI N7 C5 C8 .
2DI C8 N7 N9 .
2DI H8 C8 . .
2DI N9 C8 "C1'" .
2DI "C1'" N9 "C2'" .
2DI "H1'" "C1'" . .
2DI "O4'" "C1'" . .
2DI "C2'" "C1'" "C3'" .
2DI "H2'1" "C2'" . .
2DI "H2'2" "C2'" . .
2DI "C3'" "C2'" "C4'" .
2DI "H3'1" "C3'" . .
2DI "H3'2" "C3'" . .
2DI "C4'" "C3'" "C5'" .
2DI "H4'" "C4'" . .
2DI "C5'" "C4'" "O5'" .
2DI "H5'1" "C5'" . .
2DI "H5'2" "C5'" . .
2DI "O5'" "C5'" "H5'" .
2DI "H5'" "O5'" . END
2DI N9 C4 . ADD
2DI C4 N3 . ADD
2DI "C4'" "O4'" . 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
2DI N9 C4 single 1.337 0.020
2DI N9 C8 single 1.337 0.020
2DI "C1'" N9 single 1.485 0.020
2DI C4 N3 single 1.355 0.020
2DI C4 C5 double 1.490 0.020
2DI N3 C2 double 1.337 0.020
2DI C2 N1 single 1.337 0.020
2DI H2 C2 single 1.083 0.020
2DI N1 C6 single 1.337 0.020
2DI HN1 N1 single 1.040 0.020
2DI C6 O6 double 1.250 0.020
2DI C5 C6 single 1.490 0.020
2DI N7 C5 single 1.350 0.020
2DI C8 N7 double 1.350 0.020
2DI H8 C8 single 1.083 0.020
2DI "O5'" "C5'" single 1.432 0.020
2DI "C5'" "C4'" single 1.524 0.020
2DI "H5'1" "C5'" single 1.092 0.020
2DI "H5'2" "C5'" single 1.092 0.020
2DI "H5'" "O5'" single 0.967 0.020
2DI "C4'" "O4'" single 1.426 0.020
2DI "C4'" "C3'" single 1.524 0.020
2DI "H4'" "C4'" single 1.099 0.020
2DI "O4'" "C1'" single 1.426 0.020
2DI "C2'" "C1'" single 1.524 0.020
2DI "H1'" "C1'" single 1.099 0.020
2DI "C3'" "C2'" single 1.524 0.020
2DI "H2'1" "C2'" single 1.092 0.020
2DI "H2'2" "C2'" single 1.092 0.020
2DI "H3'1" "C3'" single 1.092 0.020
2DI "H3'2" "C3'" 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
2DI O6 C6 N1 120.000 3.000
2DI O6 C6 C5 120.000 3.000
2DI N1 C6 C5 120.000 3.000
2DI C6 N1 HN1 120.000 3.000
2DI C6 N1 C2 120.000 3.000
2DI HN1 N1 C2 120.000 3.000
2DI N1 C2 H2 120.000 3.000
2DI N1 C2 N3 120.000 3.000
2DI H2 C2 N3 120.000 3.000
2DI C2 N3 C4 120.000 3.000
2DI C6 C5 C4 120.000 3.000
2DI C6 C5 N7 132.000 3.000
2DI C4 C5 N7 108.000 3.000
2DI C5 C4 N9 108.000 3.000
2DI C5 C4 N3 120.000 3.000
2DI N9 C4 N3 132.000 3.000
2DI C5 N7 C8 108.000 3.000
2DI N7 C8 H8 126.000 3.000
2DI N7 C8 N9 108.000 3.000
2DI H8 C8 N9 126.000 3.000
2DI C8 N9 "C1'" 126.000 3.000
2DI C8 N9 C4 108.000 3.000
2DI "C1'" N9 C4 126.000 3.000
2DI N9 "C1'" "H1'" 109.470 3.000
2DI N9 "C1'" "O4'" 109.470 3.000
2DI N9 "C1'" "C2'" 109.470 3.000
2DI "H1'" "C1'" "O4'" 109.470 3.000
2DI "H1'" "C1'" "C2'" 108.340 3.000
2DI "O4'" "C1'" "C2'" 109.470 3.000
2DI "C1'" "O4'" "C4'" 111.800 3.000
2DI "C1'" "C2'" "H2'1" 109.470 3.000
2DI "C1'" "C2'" "H2'2" 109.470 3.000
2DI "C1'" "C2'" "C3'" 111.000 3.000
2DI "H2'1" "C2'" "H2'2" 107.900 3.000
2DI "H2'1" "C2'" "C3'" 109.470 3.000
2DI "H2'2" "C2'" "C3'" 109.470 3.000
2DI "C2'" "C3'" "H3'1" 109.470 3.000
2DI "C2'" "C3'" "H3'2" 109.470 3.000
2DI "C2'" "C3'" "C4'" 111.000 3.000
2DI "H3'1" "C3'" "H3'2" 107.900 3.000
2DI "H3'1" "C3'" "C4'" 109.470 3.000
2DI "H3'2" "C3'" "C4'" 109.470 3.000
2DI "C3'" "C4'" "H4'" 108.340 3.000
2DI "C3'" "C4'" "C5'" 109.470 3.000
2DI "C3'" "C4'" "O4'" 109.470 3.000
2DI "H4'" "C4'" "C5'" 108.340 3.000
2DI "H4'" "C4'" "O4'" 109.470 3.000
2DI "C5'" "C4'" "O4'" 109.470 3.000
2DI "C4'" "C5'" "H5'1" 109.470 3.000
2DI "C4'" "C5'" "H5'2" 109.470 3.000
2DI "C4'" "C5'" "O5'" 109.470 3.000
2DI "H5'1" "C5'" "H5'2" 107.900 3.000
2DI "H5'1" "C5'" "O5'" 109.470 3.000
2DI "H5'2" "C5'" "O5'" 109.470 3.000
2DI "C5'" "O5'" "H5'" 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
2DI CONST_1 O6 C6 N1 C2 180.000 0.000 0
2DI CONST_2 C6 N1 C2 N3 0.000 0.000 0
2DI CONST_3 N1 C2 N3 C4 0.000 0.000 0
2DI CONST_4 O6 C6 C5 N7 0.000 0.000 0
2DI CONST_5 C6 C5 C4 N9 180.000 0.000 0
2DI CONST_6 C5 C4 N3 C2 0.000 0.000 0
2DI CONST_7 C6 C5 N7 C8 180.000 0.000 0
2DI CONST_8 C5 N7 C8 N9 0.000 0.000 0
2DI CONST_9 N7 C8 N9 "C1'" 180.000 0.000 0
2DI CONST_10 C8 N9 C4 C5 0.000 0.000 0
2DI var_1 C8 N9 "C1'" "C2'" -90.022 20.000 1
2DI var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
2DI var_3 N9 "C1'" "C2'" "C3'" 150.000 20.000 3
2DI var_4 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
2DI var_5 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
2DI var_6 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
2DI var_7 "C3'" "C4'" "C5'" "O5'" 178.473 20.000 3
2DI var_8 "C4'" "C5'" "O5'" "H5'" -179.956 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
2DI chir_01 "C4'" "C5'" "O4'" "C3'" negativ
2DI chir_02 "C1'" N9 "O4'" "C2'" 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
2DI plan-1 N9 0.020
2DI plan-1 C4 0.020
2DI plan-1 C8 0.020
2DI plan-1 "C1'" 0.020
2DI plan-1 N7 0.020
2DI plan-1 N3 0.020
2DI plan-1 C5 0.020
2DI plan-1 C2 0.020
2DI plan-1 N1 0.020
2DI plan-1 C6 0.020
2DI plan-1 H2 0.020
2DI plan-1 HN1 0.020
2DI plan-1 O6 0.020
2DI plan-1 H8 0.020
# ------------------------------------------------------
|
