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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
DR4 DR4 'METHYL 9-(BETA-D-TALOPYRANOSYLOXY)NO' pyranose 54 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DR4
#
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
DR4 C1 C CH1 0.000 0.000 0.000 0.000
DR4 H1 H H 0.000 0.009 -0.111 -1.093
DR4 O1 O O2 0.000 -1.059 0.881 0.379
DR4 CAM C CH2 0.000 -2.261 0.348 -0.182
DR4 HAM1 H H 0.000 -2.431 -0.656 0.211
DR4 HAM2 H H 0.000 -2.164 0.301 -1.268
DR4 CAK C CH2 0.000 -3.440 1.249 0.189
DR4 HAK1 H H 0.000 -3.267 2.254 -0.204
DR4 HAK2 H H 0.000 -3.534 1.296 1.276
DR4 CAI C CH2 0.000 -4.727 0.680 -0.412
DR4 HAI1 H H 0.000 -4.897 -0.325 -0.019
DR4 HAI2 H H 0.000 -4.630 0.633 -1.498
DR4 CAG C CH2 0.000 -5.906 1.581 -0.041
DR4 HAG1 H H 0.000 -5.734 2.585 -0.434
DR4 HAG2 H H 0.000 -6.000 1.628 1.046
DR4 CAH C CH2 0.000 -7.193 1.010 -0.642
DR4 HAH1 H H 0.000 -7.363 0.006 -0.249
DR4 HAH2 H H 0.000 -7.097 0.963 -1.729
DR4 CAJ C CH2 0.000 -8.372 1.912 -0.271
DR4 HAJ1 H H 0.000 -8.199 2.916 -0.664
DR4 HAJ2 H H 0.000 -8.466 1.960 0.816
DR4 CAL C CH2 0.000 -9.659 1.342 -0.872
DR4 HAL1 H H 0.000 -9.829 0.337 -0.479
DR4 HAL2 H H 0.000 -9.563 1.295 -1.959
DR4 CAO C CH2 0.000 -10.837 2.243 -0.501
DR4 HAO1 H H 0.000 -10.664 3.247 -0.894
DR4 HAO2 H H 0.000 -10.931 2.289 0.586
DR4 CAS C C 0.000 -12.104 1.681 -1.093
DR4 OAP O O2 -0.500 -13.194 2.268 -0.910
DR4 CAA C CH3 0.000 -14.495 1.770 -1.466
DR4 HAA3 H H 0.000 -14.717 0.802 -1.082
DR4 HAA2 H H 0.000 -15.289 2.430 -1.202
DR4 HAA1 H H 0.000 -14.445 1.709 -2.529
DR4 OAB O O -0.500 -12.067 0.628 -1.768
DR4 C2 C CH1 0.000 1.337 0.583 0.463
DR4 H2 H H 0.000 1.340 0.673 1.558
DR4 O2 O OH1 0.000 1.525 1.872 -0.123
DR4 HO2 H H 0.000 0.810 2.460 0.156
DR4 C3 C CH1 0.000 2.469 -0.351 0.021
DR4 H3 H H 0.000 2.532 -0.359 -1.077
DR4 O3 O OH1 0.000 3.708 0.098 0.569
DR4 HO3 H H 0.000 3.898 0.989 0.247
DR4 C4 C CH1 0.000 2.163 -1.765 0.528
DR4 H4 H H 0.000 2.904 -2.469 0.124
DR4 O4 O OH1 0.000 2.215 -1.783 1.957
DR4 HO4 H H 0.000 3.101 -1.527 2.249
DR4 C5 C CH1 0.000 0.764 -2.171 0.062
DR4 H5 H H 0.000 0.720 -2.136 -1.035
DR4 C6 C CH2 0.000 0.464 -3.594 0.538
DR4 H61 H H 0.000 0.419 -3.611 1.629
DR4 H62 H H 0.000 1.255 -4.265 0.197
DR4 O6 O OH1 0.000 -0.790 -4.021 0.001
DR4 HO6 H H 0.000 -0.979 -4.920 0.302
DR4 O5 O O2 0.000 -0.205 -1.276 0.604
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
DR4 C1 n/a C2 START
DR4 H1 C1 . .
DR4 O1 C1 CAM .
DR4 CAM O1 CAK .
DR4 HAM1 CAM . .
DR4 HAM2 CAM . .
DR4 CAK CAM CAI .
DR4 HAK1 CAK . .
DR4 HAK2 CAK . .
DR4 CAI CAK CAG .
DR4 HAI1 CAI . .
DR4 HAI2 CAI . .
DR4 CAG CAI CAH .
DR4 HAG1 CAG . .
DR4 HAG2 CAG . .
DR4 CAH CAG CAJ .
DR4 HAH1 CAH . .
DR4 HAH2 CAH . .
DR4 CAJ CAH CAL .
DR4 HAJ1 CAJ . .
DR4 HAJ2 CAJ . .
DR4 CAL CAJ CAO .
DR4 HAL1 CAL . .
DR4 HAL2 CAL . .
DR4 CAO CAL CAS .
DR4 HAO1 CAO . .
DR4 HAO2 CAO . .
DR4 CAS CAO OAB .
DR4 OAP CAS CAA .
DR4 CAA OAP HAA1 .
DR4 HAA3 CAA . .
DR4 HAA2 CAA . .
DR4 HAA1 CAA . .
DR4 OAB CAS . .
DR4 C2 C1 C3 .
DR4 H2 C2 . .
DR4 O2 C2 HO2 .
DR4 HO2 O2 . .
DR4 C3 C2 C4 .
DR4 H3 C3 . .
DR4 O3 C3 HO3 .
DR4 HO3 O3 . .
DR4 C4 C3 C5 .
DR4 H4 C4 . .
DR4 O4 C4 HO4 .
DR4 HO4 O4 . .
DR4 C5 C4 O5 .
DR4 H5 C5 . .
DR4 C6 C5 O6 .
DR4 H61 C6 . .
DR4 H62 C6 . .
DR4 O6 C6 HO6 .
DR4 HO6 O6 . .
DR4 O5 C5 . END
DR4 C1 O5 . 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
DR4 CAA OAP single 1.426 0.020
DR4 HAA1 CAA single 1.059 0.020
DR4 HAA2 CAA single 1.059 0.020
DR4 HAA3 CAA single 1.059 0.020
DR4 OAP CAS deloc 1.454 0.020
DR4 OAB CAS deloc 1.220 0.020
DR4 CAS CAO single 1.510 0.020
DR4 CAO CAL single 1.524 0.020
DR4 HAO1 CAO single 1.092 0.020
DR4 HAO2 CAO single 1.092 0.020
DR4 CAL CAJ single 1.524 0.020
DR4 HAL1 CAL single 1.092 0.020
DR4 HAL2 CAL single 1.092 0.020
DR4 CAJ CAH single 1.524 0.020
DR4 HAJ1 CAJ single 1.092 0.020
DR4 HAJ2 CAJ single 1.092 0.020
DR4 CAH CAG single 1.524 0.020
DR4 HAH1 CAH single 1.092 0.020
DR4 HAH2 CAH single 1.092 0.020
DR4 CAG CAI single 1.524 0.020
DR4 HAG1 CAG single 1.092 0.020
DR4 HAG2 CAG single 1.092 0.020
DR4 CAI CAK single 1.524 0.020
DR4 HAI1 CAI single 1.092 0.020
DR4 HAI2 CAI single 1.092 0.020
DR4 CAK CAM single 1.524 0.020
DR4 HAK1 CAK single 1.092 0.020
DR4 HAK2 CAK single 1.092 0.020
DR4 CAM O1 single 1.426 0.020
DR4 HAM1 CAM single 1.092 0.020
DR4 HAM2 CAM single 1.092 0.020
DR4 O1 C1 single 1.426 0.020
DR4 C1 O5 single 1.426 0.020
DR4 C2 C1 single 1.524 0.020
DR4 H1 C1 single 1.099 0.020
DR4 O5 C5 single 1.426 0.020
DR4 C6 C5 single 1.524 0.020
DR4 C5 C4 single 1.524 0.020
DR4 H5 C5 single 1.099 0.020
DR4 O6 C6 single 1.432 0.020
DR4 H61 C6 single 1.092 0.020
DR4 H62 C6 single 1.092 0.020
DR4 HO6 O6 single 0.967 0.020
DR4 O4 C4 single 1.432 0.020
DR4 C4 C3 single 1.524 0.020
DR4 H4 C4 single 1.099 0.020
DR4 HO4 O4 single 0.967 0.020
DR4 O3 C3 single 1.432 0.020
DR4 C3 C2 single 1.524 0.020
DR4 H3 C3 single 1.099 0.020
DR4 HO3 O3 single 0.967 0.020
DR4 O2 C2 single 1.432 0.020
DR4 H2 C2 single 1.099 0.020
DR4 HO2 O2 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
DR4 H1 C1 O1 109.470 3.000
DR4 H1 C1 C2 108.340 3.000
DR4 O1 C1 C2 109.470 3.000
DR4 H1 C1 O5 109.470 3.000
DR4 O1 C1 O5 109.470 3.000
DR4 C2 C1 O5 109.470 3.000
DR4 C1 O1 CAM 111.800 3.000
DR4 O1 CAM HAM1 109.470 3.000
DR4 O1 CAM HAM2 109.470 3.000
DR4 O1 CAM CAK 109.470 3.000
DR4 HAM1 CAM HAM2 107.900 3.000
DR4 HAM1 CAM CAK 109.470 3.000
DR4 HAM2 CAM CAK 109.470 3.000
DR4 CAM CAK HAK1 109.470 3.000
DR4 CAM CAK HAK2 109.470 3.000
DR4 CAM CAK CAI 111.000 3.000
DR4 HAK1 CAK HAK2 107.900 3.000
DR4 HAK1 CAK CAI 109.470 3.000
DR4 HAK2 CAK CAI 109.470 3.000
DR4 CAK CAI HAI1 109.470 3.000
DR4 CAK CAI HAI2 109.470 3.000
DR4 CAK CAI CAG 111.000 3.000
DR4 HAI1 CAI HAI2 107.900 3.000
DR4 HAI1 CAI CAG 109.470 3.000
DR4 HAI2 CAI CAG 109.470 3.000
DR4 CAI CAG HAG1 109.470 3.000
DR4 CAI CAG HAG2 109.470 3.000
DR4 CAI CAG CAH 111.000 3.000
DR4 HAG1 CAG HAG2 107.900 3.000
DR4 HAG1 CAG CAH 109.470 3.000
DR4 HAG2 CAG CAH 109.470 3.000
DR4 CAG CAH HAH1 109.470 3.000
DR4 CAG CAH HAH2 109.470 3.000
DR4 CAG CAH CAJ 111.000 3.000
DR4 HAH1 CAH HAH2 107.900 3.000
DR4 HAH1 CAH CAJ 109.470 3.000
DR4 HAH2 CAH CAJ 109.470 3.000
DR4 CAH CAJ HAJ1 109.470 3.000
DR4 CAH CAJ HAJ2 109.470 3.000
DR4 CAH CAJ CAL 111.000 3.000
DR4 HAJ1 CAJ HAJ2 107.900 3.000
DR4 HAJ1 CAJ CAL 109.470 3.000
DR4 HAJ2 CAJ CAL 109.470 3.000
DR4 CAJ CAL HAL1 109.470 3.000
DR4 CAJ CAL HAL2 109.470 3.000
DR4 CAJ CAL CAO 111.000 3.000
DR4 HAL1 CAL HAL2 107.900 3.000
DR4 HAL1 CAL CAO 109.470 3.000
DR4 HAL2 CAL CAO 109.470 3.000
DR4 CAL CAO HAO1 109.470 3.000
DR4 CAL CAO HAO2 109.470 3.000
DR4 CAL CAO CAS 109.470 3.000
DR4 HAO1 CAO HAO2 107.900 3.000
DR4 HAO1 CAO CAS 109.470 3.000
DR4 HAO2 CAO CAS 109.470 3.000
DR4 CAO CAS OAP 120.000 3.000
DR4 CAO CAS OAB 120.500 3.000
DR4 OAP CAS OAB 119.000 3.000
DR4 CAS OAP CAA 120.000 3.000
DR4 OAP CAA HAA3 109.470 3.000
DR4 OAP CAA HAA2 109.470 3.000
DR4 OAP CAA HAA1 109.470 3.000
DR4 HAA3 CAA HAA2 109.470 3.000
DR4 HAA3 CAA HAA1 109.470 3.000
DR4 HAA2 CAA HAA1 109.470 3.000
DR4 C1 C2 H2 108.340 3.000
DR4 C1 C2 O2 109.470 3.000
DR4 C1 C2 C3 111.000 3.000
DR4 H2 C2 O2 109.470 3.000
DR4 H2 C2 C3 108.340 3.000
DR4 O2 C2 C3 109.470 3.000
DR4 C2 O2 HO2 109.470 3.000
DR4 C2 C3 H3 108.340 3.000
DR4 C2 C3 O3 109.470 3.000
DR4 C2 C3 C4 111.000 3.000
DR4 H3 C3 O3 109.470 3.000
DR4 H3 C3 C4 108.340 3.000
DR4 O3 C3 C4 109.470 3.000
DR4 C3 O3 HO3 109.470 3.000
DR4 C3 C4 H4 108.340 3.000
DR4 C3 C4 O4 109.470 3.000
DR4 C3 C4 C5 111.000 3.000
DR4 H4 C4 O4 109.470 3.000
DR4 H4 C4 C5 108.340 3.000
DR4 O4 C4 C5 109.470 3.000
DR4 C4 O4 HO4 109.470 3.000
DR4 C4 C5 H5 108.340 3.000
DR4 C4 C5 C6 111.000 3.000
DR4 C4 C5 O5 109.470 3.000
DR4 H5 C5 C6 108.340 3.000
DR4 H5 C5 O5 109.470 3.000
DR4 C6 C5 O5 109.470 3.000
DR4 C5 C6 H61 109.470 3.000
DR4 C5 C6 H62 109.470 3.000
DR4 C5 C6 O6 109.470 3.000
DR4 H61 C6 H62 107.900 3.000
DR4 H61 C6 O6 109.470 3.000
DR4 H62 C6 O6 109.470 3.000
DR4 C6 O6 HO6 109.470 3.000
DR4 C5 O5 C1 111.800 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
DR4 var_1 C2 C1 O1 CAM 174.892 20.000 1
DR4 var_2 C1 O1 CAM CAK -179.997 20.000 1
DR4 var_3 O1 CAM CAK CAI 179.982 20.000 3
DR4 var_4 CAM CAK CAI CAG 180.000 20.000 3
DR4 var_5 CAK CAI CAG CAH -179.978 20.000 3
DR4 var_6 CAI CAG CAH CAJ -179.978 20.000 3
DR4 var_7 CAG CAH CAJ CAL 180.000 20.000 3
DR4 var_8 CAH CAJ CAL CAO 179.976 20.000 3
DR4 var_9 CAJ CAL CAO CAS 179.981 20.000 3
DR4 var_10 CAL CAO CAS OAB 0.011 20.000 3
DR4 var_11 CAO CAS OAP CAA -179.988 20.000 1
DR4 var_12 CAS OAP CAA HAA1 -59.095 20.000 1
DR4 var_13 O1 C1 C2 C3 180.000 20.000 3
DR4 var_14 C1 C2 O2 HO2 60.496 20.000 1
DR4 var_15 C1 C2 C3 C4 -60.000 20.000 3
DR4 var_16 C2 C3 O3 HO3 -60.807 20.000 1
DR4 var_17 C2 C3 C4 C5 60.000 20.000 3
DR4 var_18 C3 C4 O4 HO4 -60.467 20.000 1
DR4 var_19 C3 C4 C5 O5 -60.000 20.000 3
DR4 var_20 C4 C5 C6 O6 -174.711 20.000 3
DR4 var_21 C5 C6 O6 HO6 -179.969 20.000 1
DR4 var_22 C4 C5 O5 C1 60.000 20.000 1
DR4 var_23 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
DR4 chir_01 C1 O1 O5 C2 positiv
DR4 chir_02 C5 O5 C6 C4 positiv
DR4 chir_03 C4 C5 O4 C3 positiv
DR4 chir_04 C3 C4 O3 C2 positiv
DR4 chir_05 C2 C1 C3 O2 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
DR4 plan-1 CAS 0.020
DR4 plan-1 OAP 0.000
DR4 plan-1 OAB 0.000
DR4 plan-1 CAO 0.000
# ------------------------------------------------------
|
