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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
DRW DRW '(3S,4R,5S)-5-[(1S,2R)-1-formyl-2-hyd' non-polymer 54 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRW
#
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
DRW OAH O OC -0.500 0.000 0.000 0.000
DRW CAR C C 0.000 -1.070 0.004 0.648
DRW OAE O OC -0.500 -1.708 1.070 0.793
DRW CAS C CH1 0.000 -1.589 -1.274 1.254
DRW HAS H H 0.000 -2.022 -1.080 2.245
DRW CAZ C CH1 0.000 -2.638 -1.923 0.326
DRW HAZ H H 0.000 -3.412 -2.430 0.919
DRW CAU C CH1 0.000 -1.850 -2.947 -0.515
DRW HAU H H 0.000 -1.915 -2.695 -1.583
DRW CAB C CH3 0.000 -2.383 -4.361 -0.269
DRW HABB H H 0.000 -3.371 -4.437 -0.644
DRW HABA H H 0.000 -1.763 -5.064 -0.762
DRW HAB H H 0.000 -2.385 -4.562 0.772
DRW CAY C CH1 0.000 -0.390 -2.832 -0.024
DRW HAY H H 0.000 0.178 -2.146 -0.667
DRW NAN N NH1 0.000 -0.502 -2.281 1.351
DRW HNAN H H 0.000 0.039 -2.534 2.166
DRW CAX C CH1 0.000 0.272 -4.210 0.005
DRW HAX H H 0.000 0.152 -4.695 -0.973
DRW CAJ C C1 0.000 -0.376 -5.058 1.068
DRW HAJ H H 0.000 -0.455 -4.689 2.077
DRW OAD O O 0.000 -0.806 -6.152 0.791
DRW CAT C CH1 0.000 1.763 -4.052 0.317
DRW HAT H H 0.000 1.883 -3.567 1.295
DRW OAI O OH1 0.000 2.378 -3.248 -0.692
DRW HOAI H H 0.000 2.272 -3.676 -1.553
DRW CAA C CH3 0.000 2.426 -5.431 0.346
DRW HAAB H H 0.000 1.971 -6.028 1.094
DRW HAAA H H 0.000 2.311 -5.900 -0.597
DRW HAA H H 0.000 3.458 -5.323 0.562
DRW SAQ S S2 0.000 -3.388 -0.669 -0.750
DRW CAW C CH1 0.000 -4.303 0.376 0.417
DRW HAW H H 0.000 -3.629 0.755 1.199
DRW CAK C CH2 0.000 -5.462 -0.416 1.049
DRW HAKA H H 0.000 -5.377 -0.420 2.138
DRW HAK H H 0.000 -5.471 -1.445 0.682
DRW CAM C CH2 0.000 -4.975 1.551 -0.328
DRW HAM H H 0.000 -5.131 1.342 -1.388
DRW HAMA H H 0.000 -4.423 2.488 -0.220
DRW CAV C CH1 0.000 -6.347 1.674 0.384
DRW HAV H H 0.000 -6.248 2.235 1.323
DRW NAO N NH1 0.000 -6.716 0.261 0.653
DRW HNAO H H 0.000 -7.635 -0.153 0.581
DRW CAL C CH2 0.000 -7.375 2.335 -0.536
DRW HAL H H 0.000 -7.431 1.781 -1.475
DRW HALA H H 0.000 -7.072 3.364 -0.739
DRW NAP N NH1 0.000 -8.686 2.330 0.115
DRW HNAP H H 0.000 -8.849 1.739 0.917
DRW SBA S ST 0.000 -9.903 3.294 -0.464
DRW OAF O OS 0.000 -9.343 4.589 -0.631
DRW OAG O OS 0.000 -11.040 3.038 0.349
DRW NAC N NH2 0.000 -10.281 2.748 -1.981
DRW HNAA H H 0.000 -9.789 1.954 -2.388
DRW HNAC H H 0.000 -11.011 3.198 -2.532
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
DRW OAH n/a CAR START
DRW CAR OAH CAS .
DRW OAE CAR . .
DRW CAS CAR CAZ .
DRW HAS CAS . .
DRW CAZ CAS SAQ .
DRW HAZ CAZ . .
DRW CAU CAZ CAY .
DRW HAU CAU . .
DRW CAB CAU HAB .
DRW HABB CAB . .
DRW HABA CAB . .
DRW HAB CAB . .
DRW CAY CAU CAX .
DRW HAY CAY . .
DRW NAN CAY HNAN .
DRW HNAN NAN . .
DRW CAX CAY CAT .
DRW HAX CAX . .
DRW CAJ CAX OAD .
DRW HAJ CAJ . .
DRW OAD CAJ . .
DRW CAT CAX CAA .
DRW HAT CAT . .
DRW OAI CAT HOAI .
DRW HOAI OAI . .
DRW CAA CAT HAA .
DRW HAAB CAA . .
DRW HAAA CAA . .
DRW HAA CAA . .
DRW SAQ CAZ CAW .
DRW CAW SAQ CAM .
DRW HAW CAW . .
DRW CAK CAW HAK .
DRW HAKA CAK . .
DRW HAK CAK . .
DRW CAM CAW CAV .
DRW HAM CAM . .
DRW HAMA CAM . .
DRW CAV CAM CAL .
DRW HAV CAV . .
DRW NAO CAV HNAO .
DRW HNAO NAO . .
DRW CAL CAV NAP .
DRW HAL CAL . .
DRW HALA CAL . .
DRW NAP CAL SBA .
DRW HNAP NAP . .
DRW SBA NAP NAC .
DRW OAF SBA . .
DRW OAG SBA . .
DRW NAC SBA HNAC .
DRW HNAA NAC . .
DRW HNAC NAC . END
DRW CAK NAO . ADD
DRW NAN 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
DRW CAA CAT single 1.524 0.020
DRW HAA CAA single 1.059 0.020
DRW HAAA CAA single 1.059 0.020
DRW HAAB CAA single 1.059 0.020
DRW CAB CAU single 1.524 0.020
DRW HAB CAB single 1.059 0.020
DRW HABA CAB single 1.059 0.020
DRW HABB CAB single 1.059 0.020
DRW NAC SBA single 1.600 0.020
DRW HNAC NAC single 1.010 0.020
DRW HNAA NAC single 1.010 0.020
DRW OAD CAJ double 1.220 0.020
DRW OAE CAR deloc 1.250 0.020
DRW OAF SBA double 1.436 0.020
DRW OAG SBA double 1.436 0.020
DRW CAR OAH deloc 1.250 0.020
DRW OAI CAT single 1.432 0.020
DRW HOAI OAI single 0.967 0.020
DRW CAJ CAX single 1.510 0.020
DRW HAJ CAJ single 1.077 0.020
DRW CAK NAO single 1.450 0.020
DRW CAK CAW single 1.524 0.020
DRW HAK CAK single 1.092 0.020
DRW HAKA CAK single 1.092 0.020
DRW NAP CAL single 1.450 0.020
DRW CAL CAV single 1.524 0.020
DRW HAL CAL single 1.092 0.020
DRW HALA CAL single 1.092 0.020
DRW CAV CAM single 1.524 0.020
DRW CAM CAW single 1.524 0.020
DRW HAM CAM single 1.092 0.020
DRW HAMA CAM single 1.092 0.020
DRW NAN CAS single 1.450 0.020
DRW NAN CAY single 1.450 0.020
DRW HNAN NAN single 1.010 0.020
DRW NAO CAV single 1.450 0.020
DRW HNAO NAO single 1.010 0.020
DRW SBA NAP single 1.600 0.020
DRW HNAP NAP single 1.010 0.020
DRW SAQ CAZ single 1.765 0.020
DRW CAW SAQ single 1.765 0.020
DRW CAS CAR single 1.500 0.020
DRW CAZ CAS single 1.524 0.020
DRW HAS CAS single 1.099 0.020
DRW CAT CAX single 1.524 0.020
DRW HAT CAT single 1.099 0.020
DRW CAU CAZ single 1.524 0.020
DRW CAY CAU single 1.524 0.020
DRW HAU CAU single 1.099 0.020
DRW HAV CAV single 1.099 0.020
DRW HAW CAW single 1.099 0.020
DRW CAX CAY single 1.524 0.020
DRW HAX CAX single 1.099 0.020
DRW HAY CAY single 1.099 0.020
DRW HAZ CAZ single 1.099 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
DRW OAH CAR OAE 123.000 3.000
DRW OAH CAR CAS 118.500 3.000
DRW OAE CAR CAS 118.500 3.000
DRW CAR CAS HAS 108.810 3.000
DRW CAR CAS CAZ 109.470 3.000
DRW CAR CAS NAN 111.600 3.000
DRW HAS CAS CAZ 108.340 3.000
DRW HAS CAS NAN 108.550 3.000
DRW CAZ CAS NAN 110.000 3.000
DRW CAS CAZ HAZ 108.340 3.000
DRW CAS CAZ CAU 111.000 3.000
DRW CAS CAZ SAQ 109.500 3.000
DRW HAZ CAZ CAU 108.340 3.000
DRW HAZ CAZ SAQ 109.500 3.000
DRW CAU CAZ SAQ 109.500 3.000
DRW CAZ CAU HAU 108.340 3.000
DRW CAZ CAU CAB 111.000 3.000
DRW CAZ CAU CAY 111.000 3.000
DRW HAU CAU CAB 108.340 3.000
DRW HAU CAU CAY 108.340 3.000
DRW CAB CAU CAY 111.000 3.000
DRW CAU CAB HABB 109.470 3.000
DRW CAU CAB HABA 109.470 3.000
DRW CAU CAB HAB 109.470 3.000
DRW HABB CAB HABA 109.470 3.000
DRW HABB CAB HAB 109.470 3.000
DRW HABA CAB HAB 109.470 3.000
DRW CAU CAY HAY 108.340 3.000
DRW CAU CAY NAN 110.000 3.000
DRW CAU CAY CAX 111.000 3.000
DRW HAY CAY NAN 108.550 3.000
DRW HAY CAY CAX 108.340 3.000
DRW NAN CAY CAX 110.000 3.000
DRW CAY NAN HNAN 118.500 3.000
DRW CAY NAN CAS 120.000 3.000
DRW HNAN NAN CAS 118.500 3.000
DRW CAY CAX HAX 108.340 3.000
DRW CAY CAX CAJ 109.470 3.000
DRW CAY CAX CAT 111.000 3.000
DRW HAX CAX CAJ 108.810 3.000
DRW HAX CAX CAT 108.340 3.000
DRW CAJ CAX CAT 109.470 3.000
DRW CAX CAJ HAJ 120.000 3.000
DRW CAX CAJ OAD 120.500 3.000
DRW HAJ CAJ OAD 123.000 3.000
DRW CAX CAT HAT 108.340 3.000
DRW CAX CAT OAI 109.470 3.000
DRW CAX CAT CAA 111.000 3.000
DRW HAT CAT OAI 109.470 3.000
DRW HAT CAT CAA 108.340 3.000
DRW OAI CAT CAA 109.470 3.000
DRW CAT OAI HOAI 109.470 3.000
DRW CAT CAA HAAB 109.470 3.000
DRW CAT CAA HAAA 109.470 3.000
DRW CAT CAA HAA 109.470 3.000
DRW HAAB CAA HAAA 109.470 3.000
DRW HAAB CAA HAA 109.470 3.000
DRW HAAA CAA HAA 109.470 3.000
DRW CAZ SAQ CAW 103.022 3.000
DRW SAQ CAW HAW 109.500 3.000
DRW SAQ CAW CAK 109.500 3.000
DRW SAQ CAW CAM 109.500 3.000
DRW HAW CAW CAK 108.340 3.000
DRW HAW CAW CAM 108.340 3.000
DRW CAK CAW CAM 109.470 3.000
DRW CAW CAK HAKA 109.470 3.000
DRW CAW CAK HAK 109.470 3.000
DRW CAW CAK NAO 110.000 3.000
DRW HAKA CAK HAK 107.900 3.000
DRW HAKA CAK NAO 109.470 3.000
DRW HAK CAK NAO 109.470 3.000
DRW CAW CAM HAM 109.470 3.000
DRW CAW CAM HAMA 109.470 3.000
DRW CAW CAM CAV 111.000 3.000
DRW HAM CAM HAMA 107.900 3.000
DRW HAM CAM CAV 109.470 3.000
DRW HAMA CAM CAV 109.470 3.000
DRW CAM CAV HAV 108.340 3.000
DRW CAM CAV NAO 110.000 3.000
DRW CAM CAV CAL 109.470 3.000
DRW HAV CAV NAO 108.550 3.000
DRW HAV CAV CAL 108.340 3.000
DRW NAO CAV CAL 110.000 3.000
DRW CAV NAO HNAO 118.500 3.000
DRW CAV NAO CAK 120.000 3.000
DRW HNAO NAO CAK 118.500 3.000
DRW CAV CAL HAL 109.470 3.000
DRW CAV CAL HALA 109.470 3.000
DRW CAV CAL NAP 110.000 3.000
DRW HAL CAL HALA 107.900 3.000
DRW HAL CAL NAP 109.470 3.000
DRW HALA CAL NAP 109.470 3.000
DRW CAL NAP HNAP 118.500 3.000
DRW CAL NAP SBA 120.000 3.000
DRW HNAP NAP SBA 120.000 3.000
DRW NAP SBA OAF 109.500 3.000
DRW NAP SBA OAG 109.500 3.000
DRW NAP SBA NAC 109.500 3.000
DRW OAF SBA OAG 109.500 3.000
DRW OAF SBA NAC 109.500 3.000
DRW OAG SBA NAC 109.500 3.000
DRW SBA NAC HNAA 120.000 3.000
DRW SBA NAC HNAC 120.000 3.000
DRW HNAA NAC HNAC 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
DRW var_1 OAH CAR CAS CAZ -96.649 20.000 3
DRW var_2 CAR CAS CAZ SAQ -30.000 20.000 3
DRW var_3 CAS CAZ CAU CAY 0.000 20.000 3
DRW var_4 CAZ CAU CAB HAB -53.440 20.000 3
DRW var_5 CAZ CAU CAY CAX 150.000 20.000 3
DRW var_6 CAU CAY NAN CAS -30.000 20.000 3
DRW var_7 CAY NAN CAS CAR -90.000 20.000 3
DRW var_8 CAU CAY CAX CAT 172.639 20.000 3
DRW var_9 CAY CAX CAJ OAD 126.909 20.000 1
DRW var_10 CAY CAX CAT CAA -179.998 20.000 3
DRW var_11 CAX CAT OAI HOAI -60.035 20.000 1
DRW var_12 CAX CAT CAA HAA -179.972 20.000 3
DRW var_13 CAS CAZ SAQ CAW -66.491 20.000 1
DRW var_14 CAZ SAQ CAW CAM 177.847 20.000 1
DRW var_15 SAQ CAW CAK NAO -120.000 20.000 3
DRW var_16 CAW CAK NAO CAV -30.000 20.000 3
DRW var_17 SAQ CAW CAM CAV 150.000 20.000 3
DRW var_18 CAW CAM CAV CAL -150.000 20.000 3
DRW var_19 CAM CAV NAO CAK 30.000 20.000 3
DRW var_20 CAM CAV CAL NAP 175.024 20.000 3
DRW var_21 CAV CAL NAP SBA 164.993 20.000 3
DRW var_22 CAL NAP SBA NAC 64.972 20.000 1
DRW var_23 NAP SBA NAC HNAC 179.994 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
DRW chir_01 CAS NAN CAR CAZ negativ
DRW chir_02 CAT CAA OAI CAX negativ
DRW chir_03 CAU CAB CAY CAZ positiv
DRW chir_04 CAV CAL CAM NAO positiv
DRW chir_05 CAW CAK CAM SAQ positiv
DRW chir_06 CAX CAJ CAT CAY positiv
DRW chir_07 CAY NAN CAU CAX positiv
DRW chir_08 CAZ SAQ CAS CAU positiv
DRW chir_09 SBA NAC OAF OAG 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
DRW plan-1 NAC 0.020
DRW plan-1 SBA 0.020
DRW plan-1 HNAC 0.020
DRW plan-1 HNAA 0.020
DRW plan-2 CAJ 0.020
DRW plan-2 OAD 0.020
DRW plan-2 CAX 0.020
DRW plan-2 HAJ 0.020
DRW plan-3 NAN 0.020
DRW plan-3 CAS 0.020
DRW plan-3 CAY 0.020
DRW plan-3 HNAN 0.020
DRW plan-4 NAO 0.020
DRW plan-4 CAK 0.020
DRW plan-4 CAV 0.020
DRW plan-4 HNAO 0.020
DRW plan-5 NAP 0.020
DRW plan-5 CAL 0.020
DRW plan-5 SBA 0.020
DRW plan-5 HNAP 0.020
DRW plan-6 CAR 0.020
DRW plan-6 OAE 0.020
DRW plan-6 OAH 0.020
DRW plan-6 CAS 0.020
# ------------------------------------------------------
|
