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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
DK5 DK5 '1-(2,3-dideoxy-3-fluoro-beta-D-arabi' non-polymer 44 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DK5
#
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
DK5 O11 O O 0.000 0.000 0.000 0.000
DK5 C11 C C 0.000 0.264 0.151 1.176
DK5 C12 C CR6 0.000 1.672 0.158 1.623
DK5 C17 C CR16 0.000 2.702 -0.008 0.695
DK5 H17 H H 0.000 2.471 -0.146 -0.353
DK5 C16 C CR16 0.000 4.015 0.005 1.119
DK5 H16 H H 0.000 4.816 -0.116 0.399
DK5 C15 C CR16 0.000 4.312 0.171 2.460
DK5 H15 H H 0.000 5.345 0.176 2.787
DK5 C14 C CR16 0.000 3.296 0.332 3.384
DK5 H14 H H 0.000 3.535 0.463 4.433
DK5 C13 C CR16 0.000 1.979 0.326 2.974
DK5 H13 H H 0.000 1.184 0.451 3.700
DK5 N3 N NH1 0.000 -0.729 0.313 2.074
DK5 HN3 H H 0.000 -0.510 0.439 3.052
DK5 C9 C CR6 0.000 -2.045 0.306 1.657
DK5 C8 C CR16 0.000 -3.086 0.473 2.592
DK5 H8 H H 0.000 -2.864 0.608 3.643
DK5 C7 C CR16 0.000 -4.368 0.464 2.155
DK5 H7 H H 0.000 -5.185 0.592 2.855
DK5 N2 N NRD6 0.000 -2.337 0.142 0.375
DK5 C10 C CR6 0.000 -3.603 0.129 -0.040
DK5 O10 O O 0.000 -3.847 -0.029 -1.224
DK5 N1 N NR6 0.000 -4.619 0.291 0.828
DK5 C1 C CH1 0.000 -6.002 0.278 0.344
DK5 H1 H H 0.000 -6.690 0.335 1.198
DK5 O5 O O2 0.000 -6.240 -0.930 -0.381
DK5 C5 C CH1 0.000 -7.574 -1.059 -0.879
DK5 H5 H H 0.000 -8.284 -1.019 -0.041
DK5 C6 C CH2 0.000 -7.720 -2.395 -1.609
DK5 H6 H H 0.000 -6.955 -2.471 -2.385
DK5 H6A H H 0.000 -8.709 -2.453 -2.068
DK5 O6 O OH1 0.000 -7.562 -3.467 -0.677
DK5 HO6 H H 0.000 -7.654 -4.311 -1.138
DK5 C4 C CH1 0.000 -7.866 0.088 -1.851
DK5 H4 H H 0.000 -7.184 0.025 -2.710
DK5 O4 O OH1 0.000 -9.217 -0.004 -2.306
DK5 HO4 H H 0.000 -9.402 0.723 -2.915
DK5 C3 C CH1 0.000 -7.659 1.424 -1.130
DK5 H3 H H 0.000 -8.377 1.510 -0.301
DK5 F3 F F 0.000 -7.855 2.476 -2.029
DK5 C2 C CH2 0.000 -6.231 1.478 -0.579
DK5 H2A H H 0.000 -6.090 2.403 -0.016
DK5 H2 H H 0.000 -5.518 1.444 -1.406
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
DK5 O11 n/a C11 START
DK5 C11 O11 N3 .
DK5 C12 C11 C17 .
DK5 C17 C12 C16 .
DK5 H17 C17 . .
DK5 C16 C17 C15 .
DK5 H16 C16 . .
DK5 C15 C16 C14 .
DK5 H15 C15 . .
DK5 C14 C15 C13 .
DK5 H14 C14 . .
DK5 C13 C14 H13 .
DK5 H13 C13 . .
DK5 N3 C11 C9 .
DK5 HN3 N3 . .
DK5 C9 N3 N2 .
DK5 C8 C9 C7 .
DK5 H8 C8 . .
DK5 C7 C8 H7 .
DK5 H7 C7 . .
DK5 N2 C9 C10 .
DK5 C10 N2 N1 .
DK5 O10 C10 . .
DK5 N1 C10 C1 .
DK5 C1 N1 O5 .
DK5 H1 C1 . .
DK5 O5 C1 C5 .
DK5 C5 O5 C4 .
DK5 H5 C5 . .
DK5 C6 C5 O6 .
DK5 H6 C6 . .
DK5 H6A C6 . .
DK5 O6 C6 HO6 .
DK5 HO6 O6 . .
DK5 C4 C5 C3 .
DK5 H4 C4 . .
DK5 O4 C4 HO4 .
DK5 HO4 O4 . .
DK5 C3 C4 C2 .
DK5 H3 C3 . .
DK5 F3 C3 . .
DK5 C2 C3 H2 .
DK5 H2A C2 . .
DK5 H2 C2 . END
DK5 C1 C2 . ADD
DK5 N1 C7 . ADD
DK5 C12 C13 . 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
DK5 C1 C2 single 1.524 0.020
DK5 O5 C1 single 1.426 0.020
DK5 C1 N1 single 1.465 0.020
DK5 H1 C1 single 1.099 0.020
DK5 N1 C7 single 1.337 0.020
DK5 N1 C10 single 1.410 0.020
DK5 C2 C3 single 1.524 0.020
DK5 H2 C2 single 1.092 0.020
DK5 H2A C2 single 1.092 0.020
DK5 C10 N2 single 1.350 0.020
DK5 N2 C9 double 1.350 0.020
DK5 F3 C3 single 1.370 0.020
DK5 C3 C4 single 1.524 0.020
DK5 H3 C3 single 1.099 0.020
DK5 C9 N3 single 1.350 0.020
DK5 N3 C11 single 1.330 0.020
DK5 HN3 N3 single 1.010 0.020
DK5 O4 C4 single 1.432 0.020
DK5 C4 C5 single 1.524 0.020
DK5 H4 C4 single 1.099 0.020
DK5 HO4 O4 single 0.967 0.020
DK5 C6 C5 single 1.524 0.020
DK5 C5 O5 single 1.426 0.020
DK5 H5 C5 single 1.099 0.020
DK5 O6 C6 single 1.432 0.020
DK5 H6 C6 single 1.092 0.020
DK5 H6A C6 single 1.092 0.020
DK5 HO6 O6 single 0.967 0.020
DK5 C7 C8 double 1.390 0.020
DK5 H7 C7 single 1.083 0.020
DK5 C8 C9 single 1.390 0.020
DK5 H8 C8 single 1.083 0.020
DK5 O10 C10 double 1.250 0.020
DK5 C11 O11 double 1.220 0.020
DK5 C12 C11 single 1.500 0.020
DK5 C12 C13 double 1.390 0.020
DK5 C17 C12 single 1.390 0.020
DK5 C13 C14 single 1.390 0.020
DK5 H13 C13 single 1.083 0.020
DK5 C14 C15 double 1.390 0.020
DK5 H14 C14 single 1.083 0.020
DK5 C15 C16 single 1.390 0.020
DK5 H15 C15 single 1.083 0.020
DK5 C16 C17 double 1.390 0.020
DK5 H16 C16 single 1.083 0.020
DK5 H17 C17 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
DK5 O11 C11 C12 120.500 3.000
DK5 O11 C11 N3 123.000 3.000
DK5 C12 C11 N3 120.000 3.000
DK5 C11 C12 C17 120.000 3.000
DK5 C11 C12 C13 120.000 3.000
DK5 C17 C12 C13 120.000 3.000
DK5 C12 C17 H17 120.000 3.000
DK5 C12 C17 C16 120.000 3.000
DK5 H17 C17 C16 120.000 3.000
DK5 C17 C16 H16 120.000 3.000
DK5 C17 C16 C15 120.000 3.000
DK5 H16 C16 C15 120.000 3.000
DK5 C16 C15 H15 120.000 3.000
DK5 C16 C15 C14 120.000 3.000
DK5 H15 C15 C14 120.000 3.000
DK5 C15 C14 H14 120.000 3.000
DK5 C15 C14 C13 120.000 3.000
DK5 H14 C14 C13 120.000 3.000
DK5 C14 C13 H13 120.000 3.000
DK5 C14 C13 C12 120.000 3.000
DK5 H13 C13 C12 120.000 3.000
DK5 C11 N3 HN3 120.000 3.000
DK5 C11 N3 C9 120.000 3.000
DK5 HN3 N3 C9 120.000 3.000
DK5 N3 C9 C8 120.000 3.000
DK5 N3 C9 N2 120.000 3.000
DK5 C8 C9 N2 120.000 3.000
DK5 C9 C8 H8 120.000 3.000
DK5 C9 C8 C7 120.000 3.000
DK5 H8 C8 C7 120.000 3.000
DK5 C8 C7 H7 120.000 3.000
DK5 C8 C7 N1 120.000 3.000
DK5 H7 C7 N1 120.000 3.000
DK5 C9 N2 C10 120.000 3.000
DK5 N2 C10 O10 120.000 3.000
DK5 N2 C10 N1 120.000 3.000
DK5 O10 C10 N1 120.000 3.000
DK5 C10 N1 C1 120.000 3.000
DK5 C10 N1 C7 120.000 3.000
DK5 C1 N1 C7 120.000 3.000
DK5 N1 C1 H1 109.470 3.000
DK5 N1 C1 O5 109.470 3.000
DK5 N1 C1 C2 109.470 3.000
DK5 H1 C1 O5 109.470 3.000
DK5 H1 C1 C2 108.340 3.000
DK5 O5 C1 C2 109.470 3.000
DK5 C1 O5 C5 111.800 3.000
DK5 O5 C5 H5 109.470 3.000
DK5 O5 C5 C6 109.470 3.000
DK5 O5 C5 C4 109.470 3.000
DK5 H5 C5 C6 108.340 3.000
DK5 H5 C5 C4 108.340 3.000
DK5 C6 C5 C4 111.000 3.000
DK5 C5 C6 H6 109.470 3.000
DK5 C5 C6 H6A 109.470 3.000
DK5 C5 C6 O6 109.470 3.000
DK5 H6 C6 H6A 107.900 3.000
DK5 H6 C6 O6 109.470 3.000
DK5 H6A C6 O6 109.470 3.000
DK5 C6 O6 HO6 109.470 3.000
DK5 C5 C4 H4 108.340 3.000
DK5 C5 C4 O4 109.470 3.000
DK5 C5 C4 C3 111.000 3.000
DK5 H4 C4 O4 109.470 3.000
DK5 H4 C4 C3 108.340 3.000
DK5 O4 C4 C3 109.470 3.000
DK5 C4 O4 HO4 109.470 3.000
DK5 C4 C3 H3 108.340 3.000
DK5 C4 C3 F3 109.500 3.000
DK5 C4 C3 C2 111.000 3.000
DK5 H3 C3 F3 109.500 3.000
DK5 H3 C3 C2 108.340 3.000
DK5 F3 C3 C2 109.500 3.000
DK5 C3 C2 H2A 109.470 3.000
DK5 C3 C2 H2 109.470 3.000
DK5 C3 C2 C1 111.000 3.000
DK5 H2A C2 H2 107.900 3.000
DK5 H2A C2 C1 109.470 3.000
DK5 H2 C2 C1 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
DK5 var_1 O11 C11 C12 C17 0.020 20.000 1
DK5 CONST_1 C11 C12 C13 C14 180.000 0.000 0
DK5 CONST_2 C11 C12 C17 C16 180.000 0.000 0
DK5 CONST_3 C12 C17 C16 C15 0.000 0.000 0
DK5 CONST_4 C17 C16 C15 C14 0.000 0.000 0
DK5 CONST_5 C16 C15 C14 C13 0.000 0.000 0
DK5 CONST_6 C15 C14 C13 C12 0.000 0.000 0
DK5 CONST_7 O11 C11 N3 C9 0.000 0.000 0
DK5 var_2 C11 N3 C9 N2 -0.047 20.000 1
DK5 CONST_8 N3 C9 C8 C7 180.000 0.000 0
DK5 CONST_9 C9 C8 C7 N1 0.000 0.000 0
DK5 CONST_10 N3 C9 N2 C10 180.000 0.000 0
DK5 CONST_11 C9 N2 C10 N1 0.000 0.000 0
DK5 CONST_12 N2 C10 N1 C1 180.000 0.000 0
DK5 CONST_13 C10 N1 C7 C8 0.000 0.000 0
DK5 var_3 C10 N1 C1 O5 54.998 20.000 1
DK5 var_4 N1 C1 C2 C3 180.000 20.000 3
DK5 var_5 N1 C1 O5 C5 180.000 20.000 1
DK5 var_6 C1 O5 C5 C4 60.000 20.000 1
DK5 var_7 O5 C5 C6 O6 65.121 20.000 3
DK5 var_8 C5 C6 O6 HO6 -179.994 20.000 1
DK5 var_9 O5 C5 C4 C3 -60.000 20.000 3
DK5 var_10 C5 C4 O4 HO4 179.661 20.000 1
DK5 var_11 C5 C4 C3 C2 60.000 20.000 3
DK5 var_12 C4 C3 C2 C1 -60.000 20.000 3
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
DK5 chir_01 C1 N1 C2 O5 negativ
DK5 chir_02 C3 C2 F3 C4 negativ
DK5 chir_03 C4 C3 O4 C5 positiv
DK5 chir_04 C5 C4 O5 C6 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
DK5 plan-1 N1 0.020
DK5 plan-1 C1 0.020
DK5 plan-1 C7 0.020
DK5 plan-1 C10 0.020
DK5 plan-1 N2 0.020
DK5 plan-1 C8 0.020
DK5 plan-1 C9 0.020
DK5 plan-1 H7 0.020
DK5 plan-1 H8 0.020
DK5 plan-1 N3 0.020
DK5 plan-1 O10 0.020
DK5 plan-1 HN3 0.020
DK5 plan-2 N3 0.020
DK5 plan-2 C9 0.020
DK5 plan-2 C11 0.020
DK5 plan-2 HN3 0.020
DK5 plan-3 C11 0.020
DK5 plan-3 N3 0.020
DK5 plan-3 O11 0.020
DK5 plan-3 C12 0.020
DK5 plan-3 HN3 0.020
DK5 plan-4 C12 0.020
DK5 plan-4 C11 0.020
DK5 plan-4 C13 0.020
DK5 plan-4 C17 0.020
DK5 plan-4 C14 0.020
DK5 plan-4 C15 0.020
DK5 plan-4 C16 0.020
DK5 plan-4 H13 0.020
DK5 plan-4 H14 0.020
DK5 plan-4 H15 0.020
DK5 plan-4 H16 0.020
DK5 plan-4 H17 0.020
# ------------------------------------------------------
|
