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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
DAF DAF '1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-' pyranose 44 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAF
#
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
DAF C1 C CH2 0.000 0.000 0.000 0.000
DAF H11 H H 0.000 0.967 -0.501 -0.084
DAF H12 H H 0.000 0.113 1.052 -0.269
DAF O5 O O2 0.000 -0.465 -0.096 1.345
DAF C5 C CH1 0.000 -1.631 0.718 1.458
DAF H5 H H 0.000 -1.409 1.728 1.086
DAF C6 C CH3 0.000 -2.055 0.799 2.926
DAF H63 H H 0.000 -2.840 1.502 3.029
DAF H62 H H 0.000 -2.389 -0.152 3.251
DAF H61 H H 0.000 -1.230 1.104 3.516
DAF C4 C CH1 0.000 -2.768 0.111 0.633
DAF H4 H H 0.000 -2.976 -0.908 0.988
DAF C3 C CH1 0.000 -2.347 0.066 -0.840
DAF H3 H H 0.000 -2.240 1.090 -1.224
DAF O3 O OH1 0.000 -3.333 -0.631 -1.602
DAF HO3 H H 0.000 -3.058 -0.667 -2.528
DAF C2 C CH1 0.000 -1.004 -0.664 -0.944
DAF H2 H H 0.000 -1.135 -1.717 -0.658
DAF O2 O OH1 0.000 -0.519 -0.590 -2.285
DAF HO2 H H 0.000 0.331 -1.047 -2.346
DAF N4 N NH1 0.000 -3.973 0.938 0.775
DAF HN4 H H 0.000 -4.007 1.941 0.886
DAF C1H C CH1 0.000 -5.120 0.021 0.725
DAF H1H H H 0.000 -4.845 -0.877 0.155
DAF C6H C C1 0.000 -5.504 -0.373 2.121
DAF H6H H H 0.000 -4.714 -0.610 2.813
DAF C5H C C 0.000 -6.725 -0.445 2.544
DAF C4H C CH1 0.000 -7.926 -0.134 1.703
DAF H4H H H 0.000 -8.704 -0.889 1.886
DAF O4H O OH1 0.000 -8.429 1.156 2.052
DAF "HO4'" H H 0.000 -8.679 1.161 2.985
DAF C3H C CH1 0.000 -7.548 -0.146 0.220
DAF H3H H H 0.000 -8.374 0.269 -0.375
DAF O3H O OH1 0.000 -7.280 -1.485 -0.198
DAF "HO3'" H H 0.000 -8.069 -2.028 -0.064
DAF C2H C CH1 0.000 -6.296 0.718 0.036
DAF H2H H H 0.000 -6.081 0.831 -1.036
DAF O2H O OH1 0.000 -6.510 2.004 0.619
DAF "HO2'" H H 0.000 -7.262 2.432 0.187
DAF C7H C CH2 0.000 -6.953 -0.867 3.974
DAF H7H1 H H 0.000 -7.556 -1.777 3.992
DAF H7H2 H H 0.000 -7.478 -0.072 4.508
DAF O7H O OH1 0.000 -5.694 -1.115 4.603
DAF HO7 H H 0.000 -5.885 -1.382 5.513
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
DAF C1 n/a O5 START
DAF H11 C1 . .
DAF H12 C1 . .
DAF O5 C1 . END
DAF C5 O5 C4 .
DAF H5 C5 . .
DAF C6 C5 H61 .
DAF H63 C6 . .
DAF H62 C6 . .
DAF H61 C6 . .
DAF C4 C5 N4 .
DAF H4 C4 . .
DAF C3 C4 C2 .
DAF H3 C3 . .
DAF O3 C3 HO3 .
DAF HO3 O3 . .
DAF C2 C3 O2 .
DAF H2 C2 . .
DAF O2 C2 HO2 .
DAF HO2 O2 . .
DAF N4 C4 C1H .
DAF HN4 N4 . .
DAF C1H N4 C6H .
DAF H1H C1H . .
DAF C6H C1H C5H .
DAF H6H C6H . .
DAF C5H C6H C7H .
DAF C4H C5H C3H .
DAF H4H C4H . .
DAF O4H C4H "HO4'" .
DAF "HO4'" O4H . .
DAF C3H C4H C2H .
DAF H3H C3H . .
DAF O3H C3H "HO3'" .
DAF "HO3'" O3H . .
DAF C2H C3H O2H .
DAF H2H C2H . .
DAF O2H C2H "HO2'" .
DAF "HO2'" O2H . .
DAF C7H C5H O7H .
DAF H7H1 C7H . .
DAF H7H2 C7H . .
DAF O7H C7H . .
DAF HO7 O7H . .
DAF C1 C2 . ADD
DAF C1H C2H . 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
DAF C1 C2 single 1.524 0.020
DAF O5 C1 single 1.426 0.020
DAF H11 C1 single 1.092 0.020
DAF H12 C1 single 1.092 0.020
DAF C2 C3 single 1.524 0.020
DAF O2 C2 single 1.432 0.020
DAF H2 C2 single 1.099 0.020
DAF C3 C4 single 1.524 0.020
DAF O3 C3 single 1.432 0.020
DAF H3 C3 single 1.099 0.020
DAF C4 C5 single 1.524 0.020
DAF N4 C4 single 1.450 0.020
DAF H4 C4 single 1.099 0.020
DAF C6 C5 single 1.524 0.020
DAF C5 O5 single 1.426 0.020
DAF H5 C5 single 1.099 0.020
DAF H61 C6 single 1.059 0.020
DAF H62 C6 single 1.059 0.020
DAF H63 C6 single 1.059 0.020
DAF HO2 O2 single 0.967 0.020
DAF HO3 O3 single 0.967 0.020
DAF C1H N4 single 1.450 0.020
DAF HN4 N4 single 1.010 0.020
DAF C1H C2H single 1.524 0.020
DAF C6H C1H single 1.510 0.020
DAF H1H C1H single 1.099 0.020
DAF C2H C3H single 1.524 0.020
DAF O2H C2H single 1.432 0.020
DAF H2H C2H single 1.099 0.020
DAF C3H C4H single 1.524 0.020
DAF O3H C3H single 1.432 0.020
DAF H3H C3H single 1.099 0.020
DAF C4H C5H single 1.500 0.020
DAF O4H C4H single 1.432 0.020
DAF H4H C4H single 1.099 0.020
DAF C5H C6H double 1.340 0.020
DAF C7H C5H single 1.510 0.020
DAF H6H C6H single 1.077 0.020
DAF O7H C7H single 1.432 0.020
DAF H7H1 C7H single 1.092 0.020
DAF H7H2 C7H single 1.092 0.020
DAF "HO2'" O2H single 0.967 0.020
DAF "HO3'" O3H single 0.967 0.020
DAF "HO4'" O4H single 0.967 0.020
DAF HO7 O7H single 0.967 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
DAF H11 C1 H12 107.900 3.000
DAF H11 C1 O5 109.470 3.000
DAF H12 C1 O5 109.470 3.000
DAF H11 C1 C2 109.470 3.000
DAF H12 C1 C2 109.470 3.000
DAF O5 C1 C2 109.470 3.000
DAF C1 O5 C5 111.800 3.000
DAF O5 C5 H5 109.470 3.000
DAF O5 C5 C6 109.470 3.000
DAF O5 C5 C4 109.470 3.000
DAF H5 C5 C6 108.340 3.000
DAF H5 C5 C4 108.340 3.000
DAF C6 C5 C4 111.000 3.000
DAF C5 C6 H63 109.470 3.000
DAF C5 C6 H62 109.470 3.000
DAF C5 C6 H61 109.470 3.000
DAF H63 C6 H62 109.470 3.000
DAF H63 C6 H61 109.470 3.000
DAF H62 C6 H61 109.470 3.000
DAF C5 C4 H4 108.340 3.000
DAF C5 C4 C3 111.000 3.000
DAF C5 C4 N4 110.000 3.000
DAF H4 C4 C3 108.340 3.000
DAF H4 C4 N4 108.550 3.000
DAF C3 C4 N4 110.000 3.000
DAF C4 C3 H3 108.340 3.000
DAF C4 C3 O3 109.470 3.000
DAF C4 C3 C2 111.000 3.000
DAF H3 C3 O3 109.470 3.000
DAF H3 C3 C2 108.340 3.000
DAF O3 C3 C2 109.470 3.000
DAF C3 O3 HO3 109.470 3.000
DAF C3 C2 H2 108.340 3.000
DAF C3 C2 O2 109.470 3.000
DAF C3 C2 C1 111.000 3.000
DAF H2 C2 O2 109.470 3.000
DAF H2 C2 C1 108.340 3.000
DAF O2 C2 C1 109.470 3.000
DAF C2 O2 HO2 109.470 3.000
DAF C4 N4 HN4 118.500 3.000
DAF C4 N4 C1H 120.000 3.000
DAF HN4 N4 C1H 118.500 3.000
DAF N4 C1H H1H 108.550 3.000
DAF N4 C1H C6H 111.600 3.000
DAF N4 C1H C2H 110.000 3.000
DAF H1H C1H C6H 108.810 3.000
DAF H1H C1H C2H 108.340 3.000
DAF C6H C1H C2H 109.470 3.000
DAF C1H C6H H6H 120.000 3.000
DAF C1H C6H C5H 120.500 3.000
DAF H6H C6H C5H 120.000 3.000
DAF C6H C5H C4H 120.000 3.000
DAF C6H C5H C7H 120.000 3.000
DAF C4H C5H C7H 120.000 3.000
DAF C5H C4H H4H 108.810 3.000
DAF C5H C4H O4H 109.470 3.000
DAF C5H C4H C3H 109.470 3.000
DAF H4H C4H O4H 109.470 3.000
DAF H4H C4H C3H 108.340 3.000
DAF O4H C4H C3H 109.470 3.000
DAF C4H O4H "HO4'" 109.470 3.000
DAF C4H C3H H3H 108.340 3.000
DAF C4H C3H O3H 109.470 3.000
DAF C4H C3H C2H 111.000 3.000
DAF H3H C3H O3H 109.470 3.000
DAF H3H C3H C2H 108.340 3.000
DAF O3H C3H C2H 109.470 3.000
DAF C3H O3H "HO3'" 109.470 3.000
DAF C3H C2H H2H 108.340 3.000
DAF C3H C2H O2H 109.470 3.000
DAF C3H C2H C1H 111.000 3.000
DAF H2H C2H O2H 109.470 3.000
DAF H2H C2H C1H 108.340 3.000
DAF O2H C2H C1H 109.470 3.000
DAF C2H O2H "HO2'" 109.470 3.000
DAF C5H C7H H7H1 109.470 3.000
DAF C5H C7H H7H2 109.470 3.000
DAF C5H C7H O7H 109.500 3.000
DAF H7H1 C7H H7H2 107.900 3.000
DAF H7H1 C7H O7H 109.470 3.000
DAF H7H2 C7H O7H 109.470 3.000
DAF C7H O7H HO7 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
DAF var_1 C1 O5 C5 C4 60.000 20.000 1
DAF var_2 O5 C5 C6 H61 52.612 20.000 3
DAF var_3 O5 C5 C4 N4 180.000 20.000 3
DAF var_4 C5 C4 C3 C2 60.000 20.000 3
DAF var_5 C4 C3 O3 HO3 -179.244 20.000 1
DAF var_6 C4 C3 C2 O2 180.000 20.000 3
DAF var_7 C3 C2 C1 O5 60.000 20.000 3
DAF var_8 C3 C2 O2 HO2 179.659 20.000 1
DAF var_9 C5 C4 N4 C1H -146.210 20.000 3
DAF var_10 C4 N4 C1H C6H 93.631 20.000 3
DAF var_11 N4 C1H C2H C3H 180.000 20.000 3
DAF var_12 N4 C1H C6H C5H 150.000 20.000 1
DAF var_13 C1H C6H C5H C7H 180.000 20.000 1
DAF var_14 C6H C5H C4H C3H 30.000 20.000 3
DAF var_15 C5H C4H O4H "HO4'" -60.055 20.000 1
DAF var_16 C5H C4H C3H C2H -60.000 20.000 3
DAF var_17 C4H C3H O3H "HO3'" 59.970 20.000 1
DAF var_18 C4H C3H C2H O2H -60.000 20.000 3
DAF var_19 C3H C2H O2H "HO2'" -59.993 20.000 1
DAF var_20 C6H C5H C7H O7H -0.007 20.000 3
DAF var_1 C5 O5 C1 C2 -60.000 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
DAF chir_01 C2 C1 C3 O2 negativ
DAF chir_02 C3 C2 C4 O3 positiv
DAF chir_03 C4 C3 C5 N4 negativ
DAF chir_04 C5 C4 C6 O5 negativ
DAF chir_05 C1H N4 C2H C6H positiv
DAF chir_06 C2H C1H C3H O2H negativ
DAF chir_07 C3H C2H C4H O3H positiv
DAF chir_08 C4H C3H C5H O4H 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
DAF plan-1 N4 0.020
DAF plan-1 C4 0.020
DAF plan-1 C1H 0.020
DAF plan-1 HN4 0.020
DAF plan-2 C5H 0.020
DAF plan-2 C4H 0.020
DAF plan-2 C6H 0.020
DAF plan-2 C7H 0.020
DAF plan-2 H6H 0.020
DAF plan-3 C6H 0.020
DAF plan-3 C1H 0.020
DAF plan-3 C5H 0.020
DAF plan-3 H6H 0.020
# ------------------------------------------------------
|
