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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
DCB DCB '2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-B' non-polymer 58 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DCB
#
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
DCB O62 O O 0.000 0.000 0.000 0.000
DCB N6 N N 1.000 0.242 -1.193 0.003
DCB O61 O O -1.000 1.357 -1.590 -0.285
DCB C6 C CR6 0.000 -0.821 -2.162 0.355
DCB C5 C CR16 0.000 -0.548 -3.516 0.359
DCB HC5 H H 0.000 0.444 -3.869 0.103
DCB C4 C CR6 0.000 -1.539 -4.422 0.688
DCB N4 N N 1.000 -1.245 -5.873 0.685
DCB O42 O O 0.000 -0.130 -6.268 0.394
DCB O41 O O -1.000 -2.118 -6.671 0.976
DCB C3 C CR16 0.000 -2.805 -3.975 1.020
DCB HC3 H H 0.000 -3.580 -4.686 1.277
DCB C2 C CR16 0.000 -3.081 -2.621 1.023
DCB HC2 H H 0.000 -4.073 -2.271 1.283
DCB C1 C CR6 0.000 -2.087 -1.710 0.693
DCB O1A O O2 0.000 -2.358 -0.379 0.696
DCB C1A C CH1 0.000 -3.728 -0.236 1.074
DCB HC1A H H 0.000 -3.897 -0.743 2.034
DCB O5A O O2 0.000 -4.559 -0.824 0.074
DCB C5A C CH1 0.000 -5.897 -0.822 0.567
DCB HC5A H H 0.000 -5.920 -1.291 1.561
DCB C6A C CH2 0.000 -6.791 -1.614 -0.390
DCB H6A1 H H 0.000 -6.692 -1.209 -1.399
DCB HCA2 H H 0.000 -7.831 -1.532 -0.066
DCB O6A O OH1 0.000 -6.395 -2.987 -0.385
DCB HO6A H H 0.000 -6.961 -3.486 -0.989
DCB C4A C CH1 0.000 -6.409 0.616 0.671
DCB HC4A H H 0.000 -6.367 1.093 -0.318
DCB C3A C CH1 0.000 -5.526 1.393 1.655
DCB HC3A H H 0.000 -5.651 0.982 2.666
DCB O3A O OH1 0.000 -5.900 2.772 1.649
DCB HO3A H H 0.000 -5.341 3.260 2.269
DCB C2A C CH1 0.000 -4.063 1.250 1.218
DCB HC2A H H 0.000 -3.917 1.755 0.252
DCB F2A F F 0.000 -3.229 1.830 2.180
DCB O4A O O2 0.000 -7.758 0.610 1.142
DCB C1B C CH1 0.000 -8.593 0.850 0.007
DCB HC1B H H 0.000 -8.303 0.174 -0.809
DCB O5B O O2 0.000 -8.436 2.202 -0.419
DCB C5B C CH1 0.000 -9.141 2.350 -1.650
DCB HC5B H H 0.000 -8.815 1.571 -2.354
DCB C6B C CH2 0.000 -8.844 3.729 -2.244
DCB H6B1 H H 0.000 -9.087 4.500 -1.510
DCB H6B2 H H 0.000 -9.451 3.877 -3.139
DCB O6B O OH1 0.000 -7.458 3.813 -2.585
DCB HO6B H H 0.000 -7.271 4.684 -2.959
DCB C4B C CH1 0.000 -10.646 2.217 -1.404
DCB HC4B H H 0.000 -10.970 2.979 -0.681
DCB O4B O OH1 0.000 -11.349 2.395 -2.635
DCB HO4B H H 0.000 -12.299 2.301 -2.479
DCB C3B C CH1 0.000 -10.937 0.820 -0.843
DCB HC3B H H 0.000 -10.711 0.061 -1.605
DCB O3B O OH1 0.000 -12.313 0.728 -0.469
DCB HO3B H H 0.000 -12.489 -0.150 -0.104
DCB C2B C CH1 0.000 -10.053 0.593 0.388
DCB HC2B H H 0.000 -10.352 1.284 1.188
DCB O2B O OH1 0.000 -10.198 -0.755 0.842
DCB HO2B H H 0.000 -9.634 -0.897 1.614
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
DCB O62 n/a N6 START
DCB N6 O62 C6 .
DCB O61 N6 . .
DCB C6 N6 C1 .
DCB C5 C6 C4 .
DCB HC5 C5 . .
DCB C4 C5 C3 .
DCB N4 C4 O41 .
DCB O42 N4 . .
DCB O41 N4 . .
DCB C3 C4 C2 .
DCB HC3 C3 . .
DCB C2 C3 HC2 .
DCB HC2 C2 . .
DCB C1 C6 O1A .
DCB O1A C1 C1A .
DCB C1A O1A O5A .
DCB HC1A C1A . .
DCB O5A C1A C5A .
DCB C5A O5A C4A .
DCB HC5A C5A . .
DCB C6A C5A O6A .
DCB H6A1 C6A . .
DCB HCA2 C6A . .
DCB O6A C6A HO6A .
DCB HO6A O6A . .
DCB C4A C5A O4A .
DCB HC4A C4A . .
DCB C3A C4A C2A .
DCB HC3A C3A . .
DCB O3A C3A HO3A .
DCB HO3A O3A . .
DCB C2A C3A F2A .
DCB HC2A C2A . .
DCB F2A C2A . .
DCB O4A C4A C1B .
DCB C1B O4A O5B .
DCB HC1B C1B . .
DCB O5B C1B C5B .
DCB C5B O5B C4B .
DCB HC5B C5B . .
DCB C6B C5B O6B .
DCB H6B1 C6B . .
DCB H6B2 C6B . .
DCB O6B C6B HO6B .
DCB HO6B O6B . .
DCB C4B C5B C3B .
DCB HC4B C4B . .
DCB O4B C4B HO4B .
DCB HO4B O4B . .
DCB C3B C4B C2B .
DCB HC3B C3B . .
DCB O3B C3B HO3B .
DCB HO3B O3B . .
DCB C2B C3B O2B .
DCB HC2B C2B . .
DCB O2B C2B HO2B .
DCB HO2B O2B . END
DCB C1A C2A . ADD
DCB C1B C2B . ADD
DCB C1 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
DCB C1A C2A single 1.524 0.020
DCB C1A O1A single 1.426 0.020
DCB O5A C1A single 1.426 0.020
DCB HC1A C1A single 1.099 0.020
DCB C2A C3A single 1.524 0.020
DCB F2A C2A single 1.370 0.020
DCB HC2A C2A single 1.099 0.020
DCB C3A C4A single 1.524 0.020
DCB O3A C3A single 1.432 0.020
DCB HC3A C3A single 1.099 0.020
DCB C4A C5A single 1.524 0.020
DCB O4A C4A single 1.426 0.020
DCB HC4A C4A single 1.099 0.020
DCB C6A C5A single 1.524 0.020
DCB C5A O5A single 1.426 0.020
DCB HC5A C5A single 1.099 0.020
DCB O6A C6A single 1.432 0.020
DCB H6A1 C6A single 1.092 0.020
DCB HCA2 C6A single 1.092 0.020
DCB O1A C1 single 1.370 0.020
DCB HO3A O3A single 0.967 0.020
DCB C1B O4A single 1.426 0.020
DCB HO6A O6A single 0.967 0.020
DCB C1B C2B single 1.524 0.020
DCB O5B C1B single 1.426 0.020
DCB HC1B C1B single 1.099 0.020
DCB C2B C3B single 1.524 0.020
DCB O2B C2B single 1.432 0.020
DCB HC2B C2B single 1.099 0.020
DCB C3B C4B single 1.524 0.020
DCB O3B C3B single 1.432 0.020
DCB HC3B C3B single 1.099 0.020
DCB C4B C5B single 1.524 0.020
DCB O4B C4B single 1.432 0.020
DCB HC4B C4B single 1.099 0.020
DCB C6B C5B single 1.524 0.020
DCB C5B O5B single 1.426 0.020
DCB HC5B C5B single 1.099 0.020
DCB O6B C6B single 1.432 0.020
DCB H6B1 C6B single 1.092 0.020
DCB H6B2 C6B single 1.092 0.020
DCB HO2B O2B single 0.967 0.020
DCB HO3B O3B single 0.967 0.020
DCB HO4B O4B single 0.967 0.020
DCB HO6B O6B single 0.967 0.020
DCB C1 C2 double 1.390 0.020
DCB C1 C6 single 1.487 0.020
DCB C2 C3 single 1.390 0.020
DCB HC2 C2 single 1.083 0.020
DCB C3 C4 double 1.390 0.020
DCB HC3 C3 single 1.083 0.020
DCB C4 C5 single 1.390 0.020
DCB N4 C4 single 1.400 0.020
DCB C5 C6 double 1.390 0.020
DCB HC5 C5 single 1.083 0.020
DCB C6 N6 single 1.400 0.020
DCB O41 N4 single 1.400 0.020
DCB O42 N4 double 1.220 0.020
DCB O61 N6 single 1.400 0.020
DCB N6 O62 double 1.220 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
DCB O62 N6 O61 120.000 3.000
DCB O62 N6 C6 120.000 3.000
DCB O61 N6 C6 120.000 3.000
DCB N6 C6 C5 120.000 3.000
DCB N6 C6 C1 120.000 3.000
DCB C5 C6 C1 120.000 3.000
DCB C6 C5 HC5 120.000 3.000
DCB C6 C5 C4 120.000 3.000
DCB HC5 C5 C4 120.000 3.000
DCB C5 C4 N4 120.000 3.000
DCB C5 C4 C3 120.000 3.000
DCB N4 C4 C3 120.000 3.000
DCB C4 N4 O42 120.000 3.000
DCB C4 N4 O41 120.000 3.000
DCB O42 N4 O41 120.000 3.000
DCB C4 C3 HC3 120.000 3.000
DCB C4 C3 C2 120.000 3.000
DCB HC3 C3 C2 120.000 3.000
DCB C3 C2 HC2 120.000 3.000
DCB C3 C2 C1 120.000 3.000
DCB HC2 C2 C1 120.000 3.000
DCB C6 C1 O1A 120.000 3.000
DCB C6 C1 C2 120.000 3.000
DCB O1A C1 C2 120.000 3.000
DCB C1 O1A C1A 120.000 3.000
DCB O1A C1A HC1A 109.470 3.000
DCB O1A C1A O5A 109.470 3.000
DCB O1A C1A C2A 109.470 3.000
DCB HC1A C1A O5A 109.470 3.000
DCB HC1A C1A C2A 108.340 3.000
DCB O5A C1A C2A 109.470 3.000
DCB C1A O5A C5A 111.800 3.000
DCB O5A C5A HC5A 109.470 3.000
DCB O5A C5A C6A 109.470 3.000
DCB O5A C5A C4A 109.470 3.000
DCB HC5A C5A C6A 108.340 3.000
DCB HC5A C5A C4A 108.340 3.000
DCB C6A C5A C4A 111.000 3.000
DCB C5A C6A H6A1 109.470 3.000
DCB C5A C6A HCA2 109.470 3.000
DCB C5A C6A O6A 109.470 3.000
DCB H6A1 C6A HCA2 107.900 3.000
DCB H6A1 C6A O6A 109.470 3.000
DCB HCA2 C6A O6A 109.470 3.000
DCB C6A O6A HO6A 109.470 3.000
DCB C5A C4A HC4A 108.340 3.000
DCB C5A C4A C3A 111.000 3.000
DCB C5A C4A O4A 109.470 3.000
DCB HC4A C4A C3A 108.340 3.000
DCB HC4A C4A O4A 109.470 3.000
DCB C3A C4A O4A 109.470 3.000
DCB C4A C3A HC3A 108.340 3.000
DCB C4A C3A O3A 109.470 3.000
DCB C4A C3A C2A 111.000 3.000
DCB HC3A C3A O3A 109.470 3.000
DCB HC3A C3A C2A 108.340 3.000
DCB O3A C3A C2A 109.470 3.000
DCB C3A O3A HO3A 109.470 3.000
DCB C3A C2A HC2A 108.340 3.000
DCB C3A C2A F2A 109.500 3.000
DCB C3A C2A C1A 111.000 3.000
DCB HC2A C2A F2A 109.500 3.000
DCB HC2A C2A C1A 108.340 3.000
DCB F2A C2A C1A 109.500 3.000
DCB C4A O4A C1B 111.800 3.000
DCB O4A C1B HC1B 109.470 3.000
DCB O4A C1B O5B 109.470 3.000
DCB O4A C1B C2B 109.470 3.000
DCB HC1B C1B O5B 109.470 3.000
DCB HC1B C1B C2B 108.340 3.000
DCB O5B C1B C2B 109.470 3.000
DCB C1B O5B C5B 111.800 3.000
DCB O5B C5B HC5B 109.470 3.000
DCB O5B C5B C6B 109.470 3.000
DCB O5B C5B C4B 109.470 3.000
DCB HC5B C5B C6B 108.340 3.000
DCB HC5B C5B C4B 108.340 3.000
DCB C6B C5B C4B 111.000 3.000
DCB C5B C6B H6B1 109.470 3.000
DCB C5B C6B H6B2 109.470 3.000
DCB C5B C6B O6B 109.470 3.000
DCB H6B1 C6B H6B2 107.900 3.000
DCB H6B1 C6B O6B 109.470 3.000
DCB H6B2 C6B O6B 109.470 3.000
DCB C6B O6B HO6B 109.470 3.000
DCB C5B C4B HC4B 108.340 3.000
DCB C5B C4B O4B 109.470 3.000
DCB C5B C4B C3B 111.000 3.000
DCB HC4B C4B O4B 109.470 3.000
DCB HC4B C4B C3B 108.340 3.000
DCB O4B C4B C3B 109.470 3.000
DCB C4B O4B HO4B 109.470 3.000
DCB C4B C3B HC3B 108.340 3.000
DCB C4B C3B O3B 109.470 3.000
DCB C4B C3B C2B 111.000 3.000
DCB HC3B C3B O3B 109.470 3.000
DCB HC3B C3B C2B 108.340 3.000
DCB O3B C3B C2B 109.470 3.000
DCB C3B O3B HO3B 109.470 3.000
DCB C3B C2B HC2B 108.340 3.000
DCB C3B C2B O2B 109.470 3.000
DCB C3B C2B C1B 111.000 3.000
DCB HC2B C2B O2B 109.470 3.000
DCB HC2B C2B C1B 108.340 3.000
DCB O2B C2B C1B 109.470 3.000
DCB C2B O2B HO2B 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
DCB var_1 O62 N6 C6 C1 -0.549 20.000 1
DCB CONST_1 N6 C6 C5 C4 180.000 0.000 0
DCB CONST_2 C6 C5 C4 C3 0.000 0.000 0
DCB var_2 C5 C4 N4 O41 179.987 20.000 1
DCB CONST_3 C5 C4 C3 C2 0.000 0.000 0
DCB CONST_4 C4 C3 C2 C1 0.000 0.000 0
DCB CONST_5 N6 C6 C1 O1A 0.000 0.000 0
DCB CONST_6 C6 C1 C2 C3 0.000 0.000 0
DCB var_3 C6 C1 O1A C1A 179.680 20.000 1
DCB var_4 C1 O1A C1A O5A -64.695 20.000 1
DCB var_5 O1A C1A C2A C3A 180.000 20.000 3
DCB var_6 O1A C1A O5A C5A 180.000 20.000 1
DCB var_7 C1A O5A C5A C4A 60.000 20.000 1
DCB var_8 O5A C5A C6A O6A 65.398 20.000 3
DCB var_9 C5A C6A O6A HO6A 179.979 20.000 1
DCB var_10 O5A C5A C4A O4A 180.000 20.000 3
DCB var_11 C5A C4A C3A C2A 60.000 20.000 3
DCB var_12 C4A C3A O3A HO3A -179.952 20.000 1
DCB var_13 C4A C3A C2A F2A 180.000 20.000 3
DCB var_14 C5A C4A O4A C1B -102.987 20.000 1
DCB var_15 C4A O4A C1B O5B -70.450 20.000 1
DCB var_16 O4A C1B C2B C3B 180.000 20.000 3
DCB var_17 O4A C1B O5B C5B 180.000 20.000 1
DCB var_18 C1B O5B C5B C4B 60.000 20.000 1
DCB var_19 O5B C5B C6B O6B 64.875 20.000 3
DCB var_20 C5B C6B O6B HO6B -179.945 20.000 1
DCB var_21 O5B C5B C4B C3B -60.000 20.000 3
DCB var_22 C5B C4B O4B HO4B 179.449 20.000 1
DCB var_23 C5B C4B C3B C2B 60.000 20.000 3
DCB var_24 C4B C3B O3B HO3B -179.190 20.000 1
DCB var_25 C4B C3B C2B O2B 180.000 20.000 3
DCB var_26 C3B C2B O2B HO2B 179.570 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
DCB chir_01 C1A C2A O1A O5A positiv
DCB chir_02 C2A C1A C3A F2A negativ
DCB chir_03 C3A C2A C4A O3A positiv
DCB chir_04 C4A C3A C5A O4A negativ
DCB chir_05 C5A C4A C6A O5A negativ
DCB chir_06 C1B O4A C2B O5B negativ
DCB chir_07 C2B C1B C3B O2B negativ
DCB chir_08 C3B C2B C4B O3B positiv
DCB chir_09 C4B C3B C5B O4B negativ
DCB chir_10 C5B C4B C6B O5B 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
DCB plan-1 C1 0.020
DCB plan-1 O1A 0.020
DCB plan-1 C2 0.020
DCB plan-1 C6 0.020
DCB plan-1 C3 0.020
DCB plan-1 C4 0.020
DCB plan-1 C5 0.020
DCB plan-1 HC2 0.020
DCB plan-1 HC3 0.020
DCB plan-1 N4 0.020
DCB plan-1 HC5 0.020
DCB plan-1 N6 0.020
DCB plan-2 N4 0.020
DCB plan-2 C4 0.020
DCB plan-2 O41 0.020
DCB plan-2 O42 0.020
DCB plan-3 N6 0.020
DCB plan-3 C6 0.020
DCB plan-3 O61 0.020
DCB plan-3 O62 0.020
# ------------------------------------------------------
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