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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
DR5 DR5 'METHYL 4-O-L-GLUCOPYRANOSYL-ALPHA-L-' non-polymer 48 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DR5
#
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
DR5 OAC O OH1 0.000 0.000 0.000 0.000
DR5 HAC H H 0.000 0.268 0.588 0.719
DR5 CAJ C CH2 0.000 -1.418 -0.174 0.031
DR5 HAJ1 H H 0.000 -1.907 0.795 -0.088
DR5 HAJ2 H H 0.000 -1.710 -0.612 0.988
DR5 CAU C CH1 0.000 -1.843 -1.104 -1.107
DR5 HAU H H 0.000 -1.469 -0.707 -2.062
DR5 OAM O O2 0.000 -1.297 -2.403 -0.888
DR5 CAV C CH1 0.000 -1.562 -3.185 -2.050
DR5 HAV H H 0.000 -1.208 -2.647 -2.941
DR5 OAK O O2 0.000 -0.878 -4.436 -1.948
DR5 CAA C CH3 0.000 0.520 -4.144 -1.959
DR5 HAA3 H H 0.000 0.757 -3.518 -1.139
DR5 HAA2 H H 0.000 1.070 -5.046 -1.884
DR5 HAA1 H H 0.000 0.772 -3.652 -2.863
DR5 CAR C CH1 0.000 -3.067 -3.436 -2.173
DR5 HAR H H 0.000 -3.429 -3.952 -1.272
DR5 OAG O OH1 0.000 -3.324 -4.244 -3.323
DR5 HAG H H 0.000 -2.869 -5.092 -3.230
DR5 CAS C CH1 0.000 -3.787 -2.091 -2.318
DR5 HAS H H 0.000 -3.504 -1.623 -3.271
DR5 OAH O OH1 0.000 -5.201 -2.294 -2.284
DR5 HAH H H 0.000 -5.462 -2.867 -3.018
DR5 CAX C CH1 0.000 -3.370 -1.185 -1.155
DR5 HAX H H 0.000 -3.745 -1.603 -0.210
DR5 O1 O O2 0.000 -3.913 0.123 -1.347
DR5 C1 C CH1 0.000 -4.377 0.570 -0.071
DR5 H1 H H 0.000 -3.586 0.424 0.677
DR5 C2 C CH1 0.000 -4.735 2.056 -0.152
DR5 H2 H H 0.000 -5.543 2.202 -0.882
DR5 O2 O OH1 0.000 -3.585 2.803 -0.555
DR5 HO2 H H 0.000 -3.294 2.500 -1.426
DR5 O5 O O2 0.000 -5.529 -0.182 0.304
DR5 C5 C CH1 0.000 -5.851 0.163 1.649
DR5 H5 H H 0.000 -4.960 0.044 2.281
DR5 C6 C CH2 0.000 -6.962 -0.756 2.158
DR5 H61 H H 0.000 -7.815 -0.706 1.478
DR5 H62 H H 0.000 -7.273 -0.434 3.154
DR5 O6 O OH1 0.000 -6.479 -2.100 2.219
DR5 HO6 H H 0.000 -7.182 -2.681 2.541
DR5 C4 C CH1 0.000 -6.328 1.616 1.710
DR5 H4 H H 0.000 -6.595 1.873 2.745
DR5 O4 O OH1 0.000 -7.470 1.781 0.868
DR5 HO4 H H 0.000 -7.770 2.699 0.907
DR5 C3 C CH1 0.000 -5.197 2.534 1.230
DR5 H3 H H 0.000 -4.358 2.487 1.937
DR5 O3 O OH1 0.000 -5.675 3.877 1.139
DR5 HO3 H H 0.000 -4.960 4.453 0.837
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
DR5 OAC n/a CAJ START
DR5 HAC OAC . .
DR5 CAJ OAC CAU .
DR5 HAJ1 CAJ . .
DR5 HAJ2 CAJ . .
DR5 CAU CAJ CAX .
DR5 HAU CAU . .
DR5 OAM CAU CAV .
DR5 CAV OAM CAR .
DR5 HAV CAV . .
DR5 OAK CAV CAA .
DR5 CAA OAK HAA1 .
DR5 HAA3 CAA . .
DR5 HAA2 CAA . .
DR5 HAA1 CAA . .
DR5 CAR CAV CAS .
DR5 HAR CAR . .
DR5 OAG CAR HAG .
DR5 HAG OAG . .
DR5 CAS CAR OAH .
DR5 HAS CAS . .
DR5 OAH CAS HAH .
DR5 HAH OAH . .
DR5 CAX CAU O1 .
DR5 HAX CAX . .
DR5 O1 CAX C1 .
DR5 C1 O1 O5 .
DR5 H1 C1 . .
DR5 C2 C1 O2 .
DR5 H2 C2 . .
DR5 O2 C2 HO2 .
DR5 HO2 O2 . .
DR5 O5 C1 C5 .
DR5 C5 O5 C4 .
DR5 H5 C5 . .
DR5 C6 C5 O6 .
DR5 H61 C6 . .
DR5 H62 C6 . .
DR5 O6 C6 HO6 .
DR5 HO6 O6 . .
DR5 C4 C5 C3 .
DR5 H4 C4 . .
DR5 O4 C4 HO4 .
DR5 HO4 O4 . .
DR5 C3 C4 O3 .
DR5 H3 C3 . .
DR5 O3 C3 HO3 .
DR5 HO3 O3 . END
DR5 C2 C3 . ADD
DR5 CAX CAS . 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
DR5 O2 C2 single 1.432 0.020
DR5 HO2 O2 single 0.967 0.020
DR5 C2 C3 single 1.524 0.020
DR5 C2 C1 single 1.524 0.020
DR5 H2 C2 single 1.099 0.020
DR5 O3 C3 single 1.432 0.020
DR5 C3 C4 single 1.524 0.020
DR5 H3 C3 single 1.099 0.020
DR5 HO3 O3 single 0.967 0.020
DR5 O4 C4 single 1.432 0.020
DR5 C4 C5 single 1.524 0.020
DR5 H4 C4 single 1.099 0.020
DR5 HO4 O4 single 0.967 0.020
DR5 C6 C5 single 1.524 0.020
DR5 C5 O5 single 1.426 0.020
DR5 H5 C5 single 1.099 0.020
DR5 O6 C6 single 1.432 0.020
DR5 H61 C6 single 1.092 0.020
DR5 H62 C6 single 1.092 0.020
DR5 HO6 O6 single 0.967 0.020
DR5 O5 C1 single 1.426 0.020
DR5 C1 O1 single 1.426 0.020
DR5 H1 C1 single 1.099 0.020
DR5 O1 CAX single 1.426 0.020
DR5 CAX CAS single 1.524 0.020
DR5 CAX CAU single 1.524 0.020
DR5 HAX CAX single 1.099 0.020
DR5 OAH CAS single 1.432 0.020
DR5 CAS CAR single 1.524 0.020
DR5 HAS CAS single 1.099 0.020
DR5 HAH OAH single 0.967 0.020
DR5 OAG CAR single 1.432 0.020
DR5 CAR CAV single 1.524 0.020
DR5 HAR CAR single 1.099 0.020
DR5 HAG OAG single 0.967 0.020
DR5 OAK CAV single 1.426 0.020
DR5 CAV OAM single 1.426 0.020
DR5 HAV CAV single 1.099 0.020
DR5 CAA OAK single 1.426 0.020
DR5 HAA1 CAA single 1.059 0.020
DR5 HAA2 CAA single 1.059 0.020
DR5 HAA3 CAA single 1.059 0.020
DR5 OAM CAU single 1.426 0.020
DR5 CAU CAJ single 1.524 0.020
DR5 HAU CAU single 1.099 0.020
DR5 CAJ OAC single 1.432 0.020
DR5 HAJ1 CAJ single 1.092 0.020
DR5 HAJ2 CAJ single 1.092 0.020
DR5 HAC OAC 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
DR5 HAC OAC CAJ 109.470 3.000
DR5 OAC CAJ HAJ1 109.470 3.000
DR5 OAC CAJ HAJ2 109.470 3.000
DR5 OAC CAJ CAU 109.470 3.000
DR5 HAJ1 CAJ HAJ2 107.900 3.000
DR5 HAJ1 CAJ CAU 109.470 3.000
DR5 HAJ2 CAJ CAU 109.470 3.000
DR5 CAJ CAU HAU 108.340 3.000
DR5 CAJ CAU OAM 109.470 3.000
DR5 CAJ CAU CAX 111.000 3.000
DR5 HAU CAU OAM 109.470 3.000
DR5 HAU CAU CAX 108.340 3.000
DR5 OAM CAU CAX 109.470 3.000
DR5 CAU OAM CAV 111.800 3.000
DR5 OAM CAV HAV 109.470 3.000
DR5 OAM CAV OAK 109.470 3.000
DR5 OAM CAV CAR 109.470 3.000
DR5 HAV CAV OAK 109.470 3.000
DR5 HAV CAV CAR 108.340 3.000
DR5 OAK CAV CAR 109.470 3.000
DR5 CAV OAK CAA 111.800 3.000
DR5 OAK CAA HAA3 109.470 3.000
DR5 OAK CAA HAA2 109.470 3.000
DR5 OAK CAA HAA1 109.470 3.000
DR5 HAA3 CAA HAA2 109.470 3.000
DR5 HAA3 CAA HAA1 109.470 3.000
DR5 HAA2 CAA HAA1 109.470 3.000
DR5 CAV CAR HAR 108.340 3.000
DR5 CAV CAR OAG 109.470 3.000
DR5 CAV CAR CAS 111.000 3.000
DR5 HAR CAR OAG 109.470 3.000
DR5 HAR CAR CAS 108.340 3.000
DR5 OAG CAR CAS 109.470 3.000
DR5 CAR OAG HAG 109.470 3.000
DR5 CAR CAS HAS 108.340 3.000
DR5 CAR CAS OAH 109.470 3.000
DR5 CAR CAS CAX 111.000 3.000
DR5 HAS CAS OAH 109.470 3.000
DR5 HAS CAS CAX 108.340 3.000
DR5 OAH CAS CAX 109.470 3.000
DR5 CAS OAH HAH 109.470 3.000
DR5 CAU CAX HAX 108.340 3.000
DR5 CAU CAX O1 109.470 3.000
DR5 CAU CAX CAS 111.000 3.000
DR5 HAX CAX O1 109.470 3.000
DR5 HAX CAX CAS 108.340 3.000
DR5 O1 CAX CAS 109.470 3.000
DR5 CAX O1 C1 111.800 3.000
DR5 O1 C1 H1 109.470 3.000
DR5 O1 C1 C2 109.470 3.000
DR5 O1 C1 O5 109.470 3.000
DR5 H1 C1 C2 108.340 3.000
DR5 H1 C1 O5 109.470 3.000
DR5 C2 C1 O5 109.470 3.000
DR5 C1 C2 H2 108.340 3.000
DR5 C1 C2 O2 109.470 3.000
DR5 C1 C2 C3 111.000 3.000
DR5 H2 C2 O2 109.470 3.000
DR5 H2 C2 C3 108.340 3.000
DR5 O2 C2 C3 109.470 3.000
DR5 C2 O2 HO2 109.470 3.000
DR5 C1 O5 C5 111.800 3.000
DR5 O5 C5 H5 109.470 3.000
DR5 O5 C5 C6 109.470 3.000
DR5 O5 C5 C4 109.470 3.000
DR5 H5 C5 C6 108.340 3.000
DR5 H5 C5 C4 108.340 3.000
DR5 C6 C5 C4 111.000 3.000
DR5 C5 C6 H61 109.470 3.000
DR5 C5 C6 H62 109.470 3.000
DR5 C5 C6 O6 109.470 3.000
DR5 H61 C6 H62 107.900 3.000
DR5 H61 C6 O6 109.470 3.000
DR5 H62 C6 O6 109.470 3.000
DR5 C6 O6 HO6 109.470 3.000
DR5 C5 C4 H4 108.340 3.000
DR5 C5 C4 O4 109.470 3.000
DR5 C5 C4 C3 111.000 3.000
DR5 H4 C4 O4 109.470 3.000
DR5 H4 C4 C3 108.340 3.000
DR5 O4 C4 C3 109.470 3.000
DR5 C4 O4 HO4 109.470 3.000
DR5 C4 C3 H3 108.340 3.000
DR5 C4 C3 O3 109.470 3.000
DR5 C4 C3 C2 111.000 3.000
DR5 H3 C3 O3 109.470 3.000
DR5 H3 C3 C2 108.340 3.000
DR5 O3 C3 C2 109.470 3.000
DR5 C3 O3 HO3 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
DR5 var_1 HAC OAC CAJ CAU 179.980 20.000 1
DR5 var_2 OAC CAJ CAU CAX -174.703 20.000 3
DR5 var_3 CAJ CAU OAM CAV 180.000 20.000 1
DR5 var_4 CAU OAM CAV CAR -60.000 20.000 1
DR5 var_5 OAM CAV OAK CAA -64.829 20.000 1
DR5 var_6 CAV OAK CAA HAA1 -60.040 20.000 1
DR5 var_7 OAM CAV CAR CAS 60.000 20.000 3
DR5 var_8 CAV CAR OAG HAG 60.485 20.000 1
DR5 var_9 CAV CAR CAS OAH 180.000 20.000 3
DR5 var_10 CAR CAS OAH HAH -60.797 20.000 1
DR5 var_11 CAJ CAU CAX O1 60.000 20.000 3
DR5 var_12 CAU CAX CAS CAR 60.000 20.000 3
DR5 var_13 CAU CAX O1 C1 -101.744 20.000 1
DR5 var_14 CAX O1 C1 O5 -70.062 20.000 1
DR5 var_15 O1 C1 C2 O2 -60.000 20.000 3
DR5 var_16 C1 C2 C3 C4 -60.000 20.000 3
DR5 var_17 C1 C2 O2 HO2 60.499 20.000 1
DR5 var_18 O1 C1 O5 C5 180.000 20.000 1
DR5 var_19 C1 O5 C5 C4 60.000 20.000 1
DR5 var_20 O5 C5 C6 O6 65.045 20.000 3
DR5 var_21 C5 C6 O6 HO6 179.952 20.000 1
DR5 var_22 O5 C5 C4 C3 -60.000 20.000 3
DR5 var_23 C5 C4 O4 HO4 179.988 20.000 1
DR5 var_24 C5 C4 C3 O3 180.000 20.000 3
DR5 var_25 C4 C3 O3 HO3 179.953 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
DR5 chir_01 C2 O2 C3 C1 positiv
DR5 chir_02 C3 C2 O3 C4 negativ
DR5 chir_03 C4 C3 O4 C5 negativ
DR5 chir_04 C5 C4 C6 O5 negativ
DR5 chir_05 C1 C2 O5 O1 negativ
DR5 chir_06 CAX O1 CAS CAU negativ
DR5 chir_07 CAS CAX OAH CAR positiv
DR5 chir_08 CAR CAS OAG CAV negativ
DR5 chir_09 CAV CAR OAK OAM positiv
DR5 chir_10 CAU CAX OAM CAJ positiv
# ------------------------------------------------------
|
