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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
ODE ODE '"DIETHYL (1R,2S,3R,4S)-5,6-BIS(4-HYD' non-polymer 55 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ODE
#
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
ODE OAY O O -0.500 0.000 0.000 0.000
ODE CAQ C C 0.000 -0.080 0.078 -1.246
ODE OBB O O2 -0.500 0.877 -0.296 -1.960
ODE CAS C CH2 0.000 2.120 -0.834 -1.325
ODE HAS1 H H 0.000 1.832 -1.661 -0.673
ODE HAS2 H H 0.000 2.562 -0.036 -0.725
ODE CAG C CH3 0.000 3.139 -1.325 -2.355
ODE HAG3 H H 0.000 3.424 -0.522 -2.986
ODE HAG2 H H 0.000 3.997 -1.700 -1.857
ODE HAG1 H H 0.000 2.710 -2.096 -2.942
ODE CAK C CH1 0.000 -1.331 0.622 -1.889
ODE HAK H H 0.000 -1.184 0.773 -2.967
ODE CAD C CH1 0.000 -1.779 1.939 -1.201
ODE HAD H H 0.000 -1.859 2.755 -1.932
ODE CAR C C 0.000 -0.840 2.309 -0.082
ODE OBA O O2 -0.500 0.385 2.426 -0.307
ODE CAJ C CH2 0.000 1.319 2.794 0.802
ODE HAJ1 H H 0.000 1.233 2.031 1.579
ODE HAJ2 H H 0.000 0.999 3.758 1.203
ODE CAU C CH3 0.000 2.773 2.889 0.337
ODE HAU3 H H 0.000 3.085 1.954 -0.053
ODE HAU2 H H 0.000 2.859 3.629 -0.418
ODE HAU1 H H 0.000 3.393 3.151 1.156
ODE OBD O O -0.500 -1.286 2.499 1.071
ODE CAC C CH1 0.000 -3.185 1.551 -0.644
ODE HAC H H 0.000 -3.852 2.388 -0.396
ODE CAE C CH1 0.000 -2.550 -0.315 -1.618
ODE HAE H H 0.000 -2.631 -1.198 -2.267
ODE OBC O O2 0.000 -3.661 0.640 -1.692
ODE CAB C C 0.000 -2.508 -0.591 -0.112
ODE CAH C CR6 0.000 -2.119 -1.849 0.549
ODE CAP C CR16 0.000 -2.967 -2.437 1.492
ODE HAP H H 0.000 -3.911 -1.967 1.741
ODE CAX C CR16 0.000 -2.601 -3.616 2.105
ODE HAX H H 0.000 -3.261 -4.076 2.830
ODE CAT C CR6 0.000 -1.387 -4.214 1.794
ODE OBE O OH1 0.000 -1.028 -5.374 2.404
ODE HOBE H H 0.000 -0.540 -5.174 3.213
ODE CAW C CR16 0.000 -0.539 -3.631 0.861
ODE HAW H H 0.000 0.407 -4.101 0.622
ODE CAM C CR16 0.000 -0.898 -2.455 0.240
ODE HAM H H 0.000 -0.236 -2.001 -0.487
ODE CAA C C 0.000 -2.905 0.558 0.488
ODE CAF C CR6 0.000 -3.035 0.805 1.935
ODE CAI C CR16 0.000 -1.903 0.778 2.755
ODE HAI H H 0.000 -0.929 0.576 2.328
ODE CAL C CR16 0.000 -4.290 1.066 2.492
ODE HAL H H 0.000 -5.170 1.087 1.861
ODE CAO C CR16 0.000 -4.406 1.295 3.846
ODE HAO H H 0.000 -5.378 1.497 4.279
ODE CAV C CR6 0.000 -3.279 1.269 4.657
ODE OAZ O OH1 0.000 -3.398 1.496 5.991
ODE HOAZ H H 0.000 -3.303 2.442 6.165
ODE CAN C CR16 0.000 -2.029 1.010 4.107
ODE HAN H H 0.000 -1.153 0.990 4.743
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
ODE OAY n/a CAQ START
ODE CAQ OAY CAK .
ODE OBB CAQ CAS .
ODE CAS OBB CAG .
ODE HAS1 CAS . .
ODE HAS2 CAS . .
ODE CAG CAS HAG1 .
ODE HAG3 CAG . .
ODE HAG2 CAG . .
ODE HAG1 CAG . .
ODE CAK CAQ CAE .
ODE HAK CAK . .
ODE CAD CAK CAC .
ODE HAD CAD . .
ODE CAR CAD OBD .
ODE OBA CAR CAJ .
ODE CAJ OBA CAU .
ODE HAJ1 CAJ . .
ODE HAJ2 CAJ . .
ODE CAU CAJ HAU1 .
ODE HAU3 CAU . .
ODE HAU2 CAU . .
ODE HAU1 CAU . .
ODE OBD CAR . .
ODE CAC CAD HAC .
ODE HAC CAC . .
ODE CAE CAK CAB .
ODE HAE CAE . .
ODE OBC CAE . .
ODE CAB CAE CAA .
ODE CAH CAB CAP .
ODE CAP CAH CAX .
ODE HAP CAP . .
ODE CAX CAP CAT .
ODE HAX CAX . .
ODE CAT CAX CAW .
ODE OBE CAT HOBE .
ODE HOBE OBE . .
ODE CAW CAT CAM .
ODE HAW CAW . .
ODE CAM CAW HAM .
ODE HAM CAM . .
ODE CAA CAB CAF .
ODE CAF CAA CAL .
ODE CAI CAF HAI .
ODE HAI CAI . .
ODE CAL CAF CAO .
ODE HAL CAL . .
ODE CAO CAL CAV .
ODE HAO CAO . .
ODE CAV CAO CAN .
ODE OAZ CAV HOAZ .
ODE HOAZ OAZ . .
ODE CAN CAV HAN .
ODE HAN CAN . END
ODE CAI CAN . ADD
ODE CAA CAC . ADD
ODE CAC OBC . ADD
ODE CAH CAM . 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
ODE CAI CAF double 1.390 0.020
ODE CAI CAN single 1.390 0.020
ODE HAI CAI single 1.083 0.020
ODE CAN CAV double 1.390 0.020
ODE HAN CAN single 1.083 0.020
ODE CAV CAO single 1.390 0.020
ODE OAZ CAV single 1.362 0.020
ODE HOAZ OAZ single 0.967 0.020
ODE CAO CAL double 1.390 0.020
ODE HAO CAO single 1.083 0.020
ODE CAL CAF single 1.390 0.020
ODE HAL CAL single 1.083 0.020
ODE CAF CAA single 1.500 0.020
ODE CAA CAC single 1.500 0.020
ODE CAA CAB double 1.330 0.020
ODE CAC OBC single 1.426 0.020
ODE CAC CAD single 1.524 0.020
ODE HAC CAC single 1.099 0.020
ODE OBC CAE single 1.426 0.020
ODE CAD CAK single 1.524 0.020
ODE CAR CAD single 1.500 0.020
ODE HAD CAD single 1.099 0.020
ODE OBA CAR deloc 1.454 0.020
ODE OBD CAR deloc 1.220 0.020
ODE CAJ OBA single 1.426 0.020
ODE CAU CAJ single 1.513 0.020
ODE HAJ1 CAJ single 1.092 0.020
ODE HAJ2 CAJ single 1.092 0.020
ODE HAU1 CAU single 1.059 0.020
ODE HAU2 CAU single 1.059 0.020
ODE HAU3 CAU single 1.059 0.020
ODE CAK CAQ single 1.500 0.020
ODE CAE CAK single 1.524 0.020
ODE HAK CAK single 1.099 0.020
ODE OBB CAQ deloc 1.454 0.020
ODE CAQ OAY deloc 1.220 0.020
ODE CAS OBB single 1.426 0.020
ODE CAG CAS single 1.513 0.020
ODE HAS1 CAS single 1.092 0.020
ODE HAS2 CAS single 1.092 0.020
ODE HAG1 CAG single 1.059 0.020
ODE HAG2 CAG single 1.059 0.020
ODE HAG3 CAG single 1.059 0.020
ODE CAB CAE single 1.500 0.020
ODE HAE CAE single 1.099 0.020
ODE CAH CAB single 1.500 0.020
ODE CAP CAH double 1.390 0.020
ODE CAH CAM single 1.390 0.020
ODE CAM CAW double 1.390 0.020
ODE HAM CAM single 1.083 0.020
ODE CAW CAT single 1.390 0.020
ODE HAW CAW single 1.083 0.020
ODE CAT CAX double 1.390 0.020
ODE OBE CAT single 1.362 0.020
ODE HOBE OBE single 0.967 0.020
ODE CAX CAP single 1.390 0.020
ODE HAX CAX single 1.083 0.020
ODE HAP CAP 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
ODE OAY CAQ OBB 119.000 3.000
ODE OAY CAQ CAK 120.500 3.000
ODE OBB CAQ CAK 120.000 3.000
ODE CAQ OBB CAS 120.000 3.000
ODE OBB CAS HAS1 109.470 3.000
ODE OBB CAS HAS2 109.470 3.000
ODE OBB CAS CAG 109.470 3.000
ODE HAS1 CAS HAS2 107.900 3.000
ODE HAS1 CAS CAG 109.470 3.000
ODE HAS2 CAS CAG 109.470 3.000
ODE CAS CAG HAG3 109.470 3.000
ODE CAS CAG HAG2 109.470 3.000
ODE CAS CAG HAG1 109.470 3.000
ODE HAG3 CAG HAG2 109.470 3.000
ODE HAG3 CAG HAG1 109.470 3.000
ODE HAG2 CAG HAG1 109.470 3.000
ODE CAQ CAK HAK 108.810 3.000
ODE CAQ CAK CAD 109.470 3.000
ODE CAQ CAK CAE 109.470 3.000
ODE HAK CAK CAD 108.340 3.000
ODE HAK CAK CAE 108.340 3.000
ODE CAD CAK CAE 111.000 3.000
ODE CAK CAD HAD 108.340 3.000
ODE CAK CAD CAR 109.470 3.000
ODE CAK CAD CAC 111.000 3.000
ODE HAD CAD CAR 108.810 3.000
ODE HAD CAD CAC 108.340 3.000
ODE CAR CAD CAC 109.470 3.000
ODE CAD CAR OBA 120.000 3.000
ODE CAD CAR OBD 120.500 3.000
ODE OBA CAR OBD 119.000 3.000
ODE CAR OBA CAJ 120.000 3.000
ODE OBA CAJ HAJ1 109.470 3.000
ODE OBA CAJ HAJ2 109.470 3.000
ODE OBA CAJ CAU 109.470 3.000
ODE HAJ1 CAJ HAJ2 107.900 3.000
ODE HAJ1 CAJ CAU 109.470 3.000
ODE HAJ2 CAJ CAU 109.470 3.000
ODE CAJ CAU HAU3 109.470 3.000
ODE CAJ CAU HAU2 109.470 3.000
ODE CAJ CAU HAU1 109.470 3.000
ODE HAU3 CAU HAU2 109.470 3.000
ODE HAU3 CAU HAU1 109.470 3.000
ODE HAU2 CAU HAU1 109.470 3.000
ODE CAD CAC HAC 108.340 3.000
ODE CAD CAC CAA 109.470 3.000
ODE CAD CAC OBC 109.470 3.000
ODE CAA CAC OBC 109.470 3.000
ODE HAC CAC CAA 108.810 3.000
ODE HAC CAC OBC 109.470 3.000
ODE CAK CAE HAE 108.340 3.000
ODE CAK CAE OBC 109.470 3.000
ODE CAK CAE CAB 109.470 3.000
ODE HAE CAE OBC 109.470 3.000
ODE HAE CAE CAB 108.810 3.000
ODE OBC CAE CAB 109.470 3.000
ODE CAE OBC CAC 111.800 3.000
ODE CAE CAB CAH 120.000 3.000
ODE CAE CAB CAA 120.000 3.000
ODE CAH CAB CAA 120.000 3.000
ODE CAB CAH CAP 120.000 3.000
ODE CAB CAH CAM 120.000 3.000
ODE CAP CAH CAM 120.000 3.000
ODE CAH CAP HAP 120.000 3.000
ODE CAH CAP CAX 120.000 3.000
ODE HAP CAP CAX 120.000 3.000
ODE CAP CAX HAX 120.000 3.000
ODE CAP CAX CAT 120.000 3.000
ODE HAX CAX CAT 120.000 3.000
ODE CAX CAT OBE 120.000 3.000
ODE CAX CAT CAW 120.000 3.000
ODE OBE CAT CAW 120.000 3.000
ODE CAT OBE HOBE 109.470 3.000
ODE CAT CAW HAW 120.000 3.000
ODE CAT CAW CAM 120.000 3.000
ODE HAW CAW CAM 120.000 3.000
ODE CAW CAM HAM 120.000 3.000
ODE CAW CAM CAH 120.000 3.000
ODE HAM CAM CAH 120.000 3.000
ODE CAB CAA CAF 120.000 3.000
ODE CAB CAA CAC 120.000 3.000
ODE CAF CAA CAC 120.000 3.000
ODE CAA CAF CAI 120.000 3.000
ODE CAA CAF CAL 120.000 3.000
ODE CAI CAF CAL 120.000 3.000
ODE CAF CAI HAI 120.000 3.000
ODE CAF CAI CAN 120.000 3.000
ODE HAI CAI CAN 120.000 3.000
ODE CAF CAL HAL 120.000 3.000
ODE CAF CAL CAO 120.000 3.000
ODE HAL CAL CAO 120.000 3.000
ODE CAL CAO HAO 120.000 3.000
ODE CAL CAO CAV 120.000 3.000
ODE HAO CAO CAV 120.000 3.000
ODE CAO CAV OAZ 120.000 3.000
ODE CAO CAV CAN 120.000 3.000
ODE OAZ CAV CAN 120.000 3.000
ODE CAV OAZ HOAZ 109.470 3.000
ODE CAV CAN HAN 120.000 3.000
ODE CAV CAN CAI 120.000 3.000
ODE HAN CAN CAI 120.000 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
ODE var_1 OAY CAQ OBB CAS -0.079 20.000 1
ODE var_2 CAQ OBB CAS CAG 176.157 20.000 1
ODE var_3 OBB CAS CAG HAG1 -59.702 20.000 3
ODE var_4 OAY CAQ CAK CAE -65.245 20.000 3
ODE var_5 CAQ CAK CAD CAC -118.149 20.000 3
ODE var_6 CAK CAD CAR OBD -124.833 20.000 3
ODE var_7 CAD CAR OBA CAJ 179.990 20.000 1
ODE var_8 CAR OBA CAJ CAU 179.982 20.000 1
ODE var_9 OBA CAJ CAU HAU1 -179.991 20.000 3
ODE var_10 CAK CAD CAC CAA 69.614 20.000 3
ODE var_11 CAD CAC OBC CAE 60.000 20.000 1
ODE var_12 CAQ CAK CAE CAB 48.413 20.000 3
ODE var_13 CAK CAE OBC CAC -60.000 20.000 1
ODE var_14 CAK CAE CAB CAA 60.000 20.000 3
ODE var_15 CAE CAB CAH CAP -127.480 20.000 1
ODE CONST_1 CAB CAH CAM CAW 180.000 0.000 0
ODE CONST_2 CAB CAH CAP CAX 180.000 0.000 0
ODE CONST_3 CAH CAP CAX CAT 0.000 0.000 0
ODE CONST_4 CAP CAX CAT CAW 0.000 0.000 0
ODE var_16 CAX CAT OBE HOBE -89.947 20.000 1
ODE CONST_5 CAX CAT CAW CAM 0.000 0.000 0
ODE CONST_6 CAT CAW CAM CAH 0.000 0.000 0
ODE var_17 CAE CAB CAA CAF 180.000 20.000 1
ODE var_18 CAB CAA CAC CAD -60.000 20.000 3
ODE var_19 CAB CAA CAF CAL -115.296 20.000 1
ODE CONST_7 CAA CAF CAI CAN 180.000 0.000 0
ODE CONST_8 CAF CAI CAN CAV 0.000 0.000 0
ODE CONST_9 CAA CAF CAL CAO 180.000 0.000 0
ODE CONST_10 CAF CAL CAO CAV 0.000 0.000 0
ODE CONST_11 CAL CAO CAV CAN 0.000 0.000 0
ODE var_20 CAO CAV OAZ HOAZ -90.030 20.000 1
ODE CONST_12 CAO CAV CAN CAI 0.000 0.000 0
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
ODE chir_01 CAC CAA OBC CAD positiv
ODE chir_02 CAD CAC CAR CAK negativ
ODE chir_03 CAK CAD CAQ CAE negativ
ODE chir_04 CAE OBC CAK CAB 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
ODE plan-1 CAI 0.020
ODE plan-1 CAN 0.020
ODE plan-1 CAF 0.020
ODE plan-1 HAI 0.020
ODE plan-1 CAV 0.020
ODE plan-1 CAO 0.020
ODE plan-1 CAL 0.020
ODE plan-1 HAN 0.020
ODE plan-1 OAZ 0.020
ODE plan-1 HAO 0.020
ODE plan-1 HAL 0.020
ODE plan-1 CAA 0.020
ODE plan-2 CAA 0.020
ODE plan-2 CAF 0.020
ODE plan-2 CAC 0.020
ODE plan-2 CAB 0.020
ODE plan-3 CAR 0.020
ODE plan-3 CAD 0.020
ODE plan-3 OBD 0.020
ODE plan-3 OBA 0.020
ODE plan-4 CAQ 0.020
ODE plan-4 CAK 0.020
ODE plan-4 OAY 0.020
ODE plan-4 OBB 0.020
ODE plan-5 CAB 0.020
ODE plan-5 CAA 0.020
ODE plan-5 CAE 0.020
ODE plan-5 CAH 0.020
ODE plan-6 CAH 0.020
ODE plan-6 CAB 0.020
ODE plan-6 CAM 0.020
ODE plan-6 CAP 0.020
ODE plan-6 CAW 0.020
ODE plan-6 CAT 0.020
ODE plan-6 CAX 0.020
ODE plan-6 HAM 0.020
ODE plan-6 HAW 0.020
ODE plan-6 OBE 0.020
ODE plan-6 HAX 0.020
ODE plan-6 HAP 0.020
# ------------------------------------------------------
|
