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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
TWN TWN '(3S)-3-[(2S,3S,4R)-3,4-DIMETHYLTETRA' non-polymer 67 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TWN
#
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
TWN OAG O O -0.500 0.000 0.000 0.000
TWN CAE C C 0.000 -1.177 -0.095 0.413
TWN OAI O O2 -0.500 -2.079 0.603 -0.102
TWN CAJ C CH2 0.000 -1.825 1.575 -1.215
TWN HAJ1 H H 0.000 -1.407 1.019 -2.057
TWN HAJ2 H H 0.000 -1.093 2.305 -0.864
TWN CAM C CH2 0.000 -3.097 2.299 -1.661
TWN HAM1 H H 0.000 -3.514 2.853 -0.817
TWN HAM2 H H 0.000 -3.828 1.567 -2.011
TWN CAH C CH1 0.000 -2.761 3.270 -2.795
TWN HAH H H 0.000 -2.259 2.725 -3.607
TWN CAB C CH1 0.000 -4.049 3.901 -3.325
TWN HAB H H 0.000 -4.569 4.440 -2.520
TWN CAC C CH1 0.000 -3.733 4.863 -4.498
TWN HAC H H 0.000 -3.490 5.870 -4.131
TWN CAK C CH3 0.000 -2.609 4.310 -5.375
TWN HAK3 H H 0.000 -1.703 4.304 -4.827
TWN HAK2 H H 0.000 -2.846 3.322 -5.675
TWN HAK1 H H 0.000 -2.496 4.921 -6.234
TWN CAF C CH1 0.000 -5.090 4.856 -5.257
TWN HAF H H 0.000 -5.789 5.579 -4.813
TWN CAN C CH3 0.000 -4.889 5.140 -6.747
TWN HAN3 H H 0.000 -4.527 6.127 -6.874
TWN HAN2 H H 0.000 -4.187 4.454 -7.147
TWN HAN1 H H 0.000 -5.812 5.035 -7.256
TWN CAD C CH2 0.000 -5.583 3.410 -5.034
TWN HAD2 H H 0.000 -5.351 2.791 -5.904
TWN HAD1 H H 0.000 -6.661 3.398 -4.859
TWN OAA O O2 0.000 -4.906 2.893 -3.884
TWN CAO C CH3 0.000 -1.833 4.367 -2.269
TWN HAO3 H H 0.000 -1.599 5.040 -3.053
TWN HAO2 H H 0.000 -2.315 4.894 -1.485
TWN HAO1 H H 0.000 -0.940 3.931 -1.901
TWN CAL C CH2 0.000 -1.508 -1.051 1.530
TWN HAL1 H H 0.000 -2.240 -1.781 1.178
TWN HAL2 H H 0.000 -1.925 -0.495 2.372
TWN CAP C CH2 0.000 -0.236 -1.775 1.975
TWN HAP1 H H 0.000 0.495 -1.044 2.325
TWN HAP2 H H 0.000 0.180 -2.330 1.131
TWN CAW C CH2 0.000 -0.573 -2.746 3.109
TWN HAW1 H H 0.000 -1.304 -3.476 2.757
TWN HAW2 H H 0.000 -0.991 -2.190 3.950
TWN CAS C CH2 0.000 0.699 -3.470 3.555
TWN HAS1 H H 0.000 1.430 -2.738 3.906
TWN HAS2 H H 0.000 1.117 -4.024 2.711
TWN CAX C CH2 0.000 0.362 -4.441 4.689
TWN HAX1 H H 0.000 -0.369 -5.171 4.337
TWN HAX2 H H 0.000 -0.056 -3.886 5.531
TWN CAT C CH2 0.000 1.635 -5.165 5.134
TWN HAT1 H H 0.000 2.366 -4.434 5.484
TWN HAT2 H H 0.000 2.052 -5.720 4.291
TWN CAU C CH2 0.000 1.298 -6.135 6.268
TWN HAU1 H H 0.000 0.565 -6.865 5.917
TWN HAU2 H H 0.000 0.881 -5.579 7.110
TWN CAV C CH2 0.000 2.569 -6.860 6.714
TWN HAV1 H H 0.000 3.301 -6.128 7.064
TWN HAV2 H H 0.000 2.986 -7.414 5.870
TWN CAR C CH2 0.000 2.233 -7.831 7.848
TWN HAR1 H H 0.000 1.502 -8.561 7.496
TWN HAR2 H H 0.000 1.815 -7.275 8.689
TWN CAQ C CH2 0.000 3.505 -8.554 8.294
TWN HAQ1 H H 0.000 4.236 -7.822 8.644
TWN HAQ2 H H 0.000 3.923 -9.108 7.450
TWN CAY C CH3 0.000 3.169 -9.525 9.428
TWN HAY3 H H 0.000 2.765 -8.989 10.248
TWN HAY2 H H 0.000 2.459 -10.236 9.090
TWN HAY1 H H 0.000 4.049 -10.029 9.738
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
TWN OAG n/a CAE START
TWN CAE OAG CAL .
TWN OAI CAE CAJ .
TWN CAJ OAI CAM .
TWN HAJ1 CAJ . .
TWN HAJ2 CAJ . .
TWN CAM CAJ CAH .
TWN HAM1 CAM . .
TWN HAM2 CAM . .
TWN CAH CAM CAO .
TWN HAH CAH . .
TWN CAB CAH CAC .
TWN HAB CAB . .
TWN CAC CAB CAF .
TWN HAC CAC . .
TWN CAK CAC HAK1 .
TWN HAK3 CAK . .
TWN HAK2 CAK . .
TWN HAK1 CAK . .
TWN CAF CAC CAD .
TWN HAF CAF . .
TWN CAN CAF HAN1 .
TWN HAN3 CAN . .
TWN HAN2 CAN . .
TWN HAN1 CAN . .
TWN CAD CAF OAA .
TWN HAD2 CAD . .
TWN HAD1 CAD . .
TWN OAA CAD . .
TWN CAO CAH HAO1 .
TWN HAO3 CAO . .
TWN HAO2 CAO . .
TWN HAO1 CAO . .
TWN CAL CAE CAP .
TWN HAL1 CAL . .
TWN HAL2 CAL . .
TWN CAP CAL CAW .
TWN HAP1 CAP . .
TWN HAP2 CAP . .
TWN CAW CAP CAS .
TWN HAW1 CAW . .
TWN HAW2 CAW . .
TWN CAS CAW CAX .
TWN HAS1 CAS . .
TWN HAS2 CAS . .
TWN CAX CAS CAT .
TWN HAX1 CAX . .
TWN HAX2 CAX . .
TWN CAT CAX CAU .
TWN HAT1 CAT . .
TWN HAT2 CAT . .
TWN CAU CAT CAV .
TWN HAU1 CAU . .
TWN HAU2 CAU . .
TWN CAV CAU CAR .
TWN HAV1 CAV . .
TWN HAV2 CAV . .
TWN CAR CAV CAQ .
TWN HAR1 CAR . .
TWN HAR2 CAR . .
TWN CAQ CAR CAY .
TWN HAQ1 CAQ . .
TWN HAQ2 CAQ . .
TWN CAY CAQ HAY1 .
TWN HAY3 CAY . .
TWN HAY2 CAY . .
TWN HAY1 CAY . END
TWN CAB OAA . 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
TWN CAE OAG deloc 1.220 0.020
TWN OAI CAE deloc 1.454 0.020
TWN CAL CAE single 1.510 0.020
TWN CAJ OAI single 1.426 0.020
TWN CAM CAJ single 1.524 0.020
TWN HAJ1 CAJ single 1.092 0.020
TWN HAJ2 CAJ single 1.092 0.020
TWN CAH CAM single 1.524 0.020
TWN HAM1 CAM single 1.092 0.020
TWN HAM2 CAM single 1.092 0.020
TWN CAO CAH single 1.524 0.020
TWN CAB CAH single 1.524 0.020
TWN HAH CAH single 1.099 0.020
TWN HAO1 CAO single 1.059 0.020
TWN HAO2 CAO single 1.059 0.020
TWN HAO3 CAO single 1.059 0.020
TWN CAB OAA single 1.426 0.020
TWN CAC CAB single 1.524 0.020
TWN HAB CAB single 1.099 0.020
TWN OAA CAD single 1.426 0.020
TWN CAD CAF single 1.524 0.020
TWN HAD1 CAD single 1.092 0.020
TWN HAD2 CAD single 1.092 0.020
TWN CAN CAF single 1.524 0.020
TWN CAF CAC single 1.524 0.020
TWN HAF CAF single 1.099 0.020
TWN HAN1 CAN single 1.059 0.020
TWN HAN2 CAN single 1.059 0.020
TWN HAN3 CAN single 1.059 0.020
TWN CAK CAC single 1.524 0.020
TWN HAC CAC single 1.099 0.020
TWN HAK1 CAK single 1.059 0.020
TWN HAK2 CAK single 1.059 0.020
TWN HAK3 CAK single 1.059 0.020
TWN CAP CAL single 1.524 0.020
TWN HAL1 CAL single 1.092 0.020
TWN HAL2 CAL single 1.092 0.020
TWN CAW CAP single 1.524 0.020
TWN HAP1 CAP single 1.092 0.020
TWN HAP2 CAP single 1.092 0.020
TWN CAS CAW single 1.524 0.020
TWN HAW1 CAW single 1.092 0.020
TWN HAW2 CAW single 1.092 0.020
TWN CAX CAS single 1.524 0.020
TWN HAS1 CAS single 1.092 0.020
TWN HAS2 CAS single 1.092 0.020
TWN CAT CAX single 1.524 0.020
TWN HAX1 CAX single 1.092 0.020
TWN HAX2 CAX single 1.092 0.020
TWN CAU CAT single 1.524 0.020
TWN HAT1 CAT single 1.092 0.020
TWN HAT2 CAT single 1.092 0.020
TWN CAV CAU single 1.524 0.020
TWN HAU1 CAU single 1.092 0.020
TWN HAU2 CAU single 1.092 0.020
TWN CAR CAV single 1.524 0.020
TWN HAV1 CAV single 1.092 0.020
TWN HAV2 CAV single 1.092 0.020
TWN CAQ CAR single 1.524 0.020
TWN HAR1 CAR single 1.092 0.020
TWN HAR2 CAR single 1.092 0.020
TWN CAY CAQ single 1.513 0.020
TWN HAQ1 CAQ single 1.092 0.020
TWN HAQ2 CAQ single 1.092 0.020
TWN HAY1 CAY single 1.059 0.020
TWN HAY2 CAY single 1.059 0.020
TWN HAY3 CAY single 1.059 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
TWN OAG CAE OAI 119.000 3.000
TWN OAG CAE CAL 120.500 3.000
TWN OAI CAE CAL 120.000 3.000
TWN CAE OAI CAJ 120.000 3.000
TWN OAI CAJ HAJ1 109.470 3.000
TWN OAI CAJ HAJ2 109.470 3.000
TWN OAI CAJ CAM 109.470 3.000
TWN HAJ1 CAJ HAJ2 107.900 3.000
TWN HAJ1 CAJ CAM 109.470 3.000
TWN HAJ2 CAJ CAM 109.470 3.000
TWN CAJ CAM HAM1 109.470 3.000
TWN CAJ CAM HAM2 109.470 3.000
TWN CAJ CAM CAH 111.000 3.000
TWN HAM1 CAM HAM2 107.900 3.000
TWN HAM1 CAM CAH 109.470 3.000
TWN HAM2 CAM CAH 109.470 3.000
TWN CAM CAH HAH 108.340 3.000
TWN CAM CAH CAB 111.000 3.000
TWN CAM CAH CAO 111.000 3.000
TWN HAH CAH CAB 108.340 3.000
TWN HAH CAH CAO 108.340 3.000
TWN CAB CAH CAO 111.000 3.000
TWN CAH CAB HAB 108.340 3.000
TWN CAH CAB CAC 111.000 3.000
TWN CAH CAB OAA 109.470 3.000
TWN HAB CAB CAC 108.340 3.000
TWN HAB CAB OAA 109.470 3.000
TWN CAC CAB OAA 109.470 3.000
TWN CAB CAC HAC 108.340 3.000
TWN CAB CAC CAK 111.000 3.000
TWN CAB CAC CAF 111.000 3.000
TWN HAC CAC CAK 108.340 3.000
TWN HAC CAC CAF 108.340 3.000
TWN CAK CAC CAF 111.000 3.000
TWN CAC CAK HAK3 109.470 3.000
TWN CAC CAK HAK2 109.470 3.000
TWN CAC CAK HAK1 109.470 3.000
TWN HAK3 CAK HAK2 109.470 3.000
TWN HAK3 CAK HAK1 109.470 3.000
TWN HAK2 CAK HAK1 109.470 3.000
TWN CAC CAF HAF 108.340 3.000
TWN CAC CAF CAN 111.000 3.000
TWN CAC CAF CAD 111.000 3.000
TWN HAF CAF CAN 108.340 3.000
TWN HAF CAF CAD 108.340 3.000
TWN CAN CAF CAD 111.000 3.000
TWN CAF CAN HAN3 109.470 3.000
TWN CAF CAN HAN2 109.470 3.000
TWN CAF CAN HAN1 109.470 3.000
TWN HAN3 CAN HAN2 109.470 3.000
TWN HAN3 CAN HAN1 109.470 3.000
TWN HAN2 CAN HAN1 109.470 3.000
TWN CAF CAD HAD2 109.470 3.000
TWN CAF CAD HAD1 109.470 3.000
TWN CAF CAD OAA 109.470 3.000
TWN HAD2 CAD HAD1 107.900 3.000
TWN HAD2 CAD OAA 109.470 3.000
TWN HAD1 CAD OAA 109.470 3.000
TWN CAD OAA CAB 111.800 3.000
TWN CAH CAO HAO3 109.470 3.000
TWN CAH CAO HAO2 109.470 3.000
TWN CAH CAO HAO1 109.470 3.000
TWN HAO3 CAO HAO2 109.470 3.000
TWN HAO3 CAO HAO1 109.470 3.000
TWN HAO2 CAO HAO1 109.470 3.000
TWN CAE CAL HAL1 109.470 3.000
TWN CAE CAL HAL2 109.470 3.000
TWN CAE CAL CAP 109.470 3.000
TWN HAL1 CAL HAL2 107.900 3.000
TWN HAL1 CAL CAP 109.470 3.000
TWN HAL2 CAL CAP 109.470 3.000
TWN CAL CAP HAP1 109.470 3.000
TWN CAL CAP HAP2 109.470 3.000
TWN CAL CAP CAW 111.000 3.000
TWN HAP1 CAP HAP2 107.900 3.000
TWN HAP1 CAP CAW 109.470 3.000
TWN HAP2 CAP CAW 109.470 3.000
TWN CAP CAW HAW1 109.470 3.000
TWN CAP CAW HAW2 109.470 3.000
TWN CAP CAW CAS 111.000 3.000
TWN HAW1 CAW HAW2 107.900 3.000
TWN HAW1 CAW CAS 109.470 3.000
TWN HAW2 CAW CAS 109.470 3.000
TWN CAW CAS HAS1 109.470 3.000
TWN CAW CAS HAS2 109.470 3.000
TWN CAW CAS CAX 111.000 3.000
TWN HAS1 CAS HAS2 107.900 3.000
TWN HAS1 CAS CAX 109.470 3.000
TWN HAS2 CAS CAX 109.470 3.000
TWN CAS CAX HAX1 109.470 3.000
TWN CAS CAX HAX2 109.470 3.000
TWN CAS CAX CAT 111.000 3.000
TWN HAX1 CAX HAX2 107.900 3.000
TWN HAX1 CAX CAT 109.470 3.000
TWN HAX2 CAX CAT 109.470 3.000
TWN CAX CAT HAT1 109.470 3.000
TWN CAX CAT HAT2 109.470 3.000
TWN CAX CAT CAU 111.000 3.000
TWN HAT1 CAT HAT2 107.900 3.000
TWN HAT1 CAT CAU 109.470 3.000
TWN HAT2 CAT CAU 109.470 3.000
TWN CAT CAU HAU1 109.470 3.000
TWN CAT CAU HAU2 109.470 3.000
TWN CAT CAU CAV 111.000 3.000
TWN HAU1 CAU HAU2 107.900 3.000
TWN HAU1 CAU CAV 109.470 3.000
TWN HAU2 CAU CAV 109.470 3.000
TWN CAU CAV HAV1 109.470 3.000
TWN CAU CAV HAV2 109.470 3.000
TWN CAU CAV CAR 111.000 3.000
TWN HAV1 CAV HAV2 107.900 3.000
TWN HAV1 CAV CAR 109.470 3.000
TWN HAV2 CAV CAR 109.470 3.000
TWN CAV CAR HAR1 109.470 3.000
TWN CAV CAR HAR2 109.470 3.000
TWN CAV CAR CAQ 111.000 3.000
TWN HAR1 CAR HAR2 107.900 3.000
TWN HAR1 CAR CAQ 109.470 3.000
TWN HAR2 CAR CAQ 109.470 3.000
TWN CAR CAQ HAQ1 109.470 3.000
TWN CAR CAQ HAQ2 109.470 3.000
TWN CAR CAQ CAY 111.000 3.000
TWN HAQ1 CAQ HAQ2 107.900 3.000
TWN HAQ1 CAQ CAY 109.470 3.000
TWN HAQ2 CAQ CAY 109.470 3.000
TWN CAQ CAY HAY3 109.470 3.000
TWN CAQ CAY HAY2 109.470 3.000
TWN CAQ CAY HAY1 109.470 3.000
TWN HAY3 CAY HAY2 109.470 3.000
TWN HAY3 CAY HAY1 109.470 3.000
TWN HAY2 CAY HAY1 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
TWN var_1 OAG CAE OAI CAJ 0.002 20.000 1
TWN var_2 CAE OAI CAJ CAM 179.988 20.000 1
TWN var_3 OAI CAJ CAM CAH 179.980 20.000 3
TWN var_4 CAJ CAM CAH CAO -64.995 20.000 3
TWN var_5 CAM CAH CAB CAC -178.635 20.000 3
TWN var_6 CAH CAB OAA CAD -150.000 20.000 1
TWN var_7 CAH CAB CAC CAF 150.000 20.000 3
TWN var_8 CAB CAC CAK HAK1 172.878 20.000 3
TWN var_9 CAB CAC CAF CAD -30.000 20.000 3
TWN var_10 CAC CAF CAN HAN1 174.455 20.000 3
TWN var_11 CAC CAF CAD OAA 30.000 20.000 3
TWN var_12 CAF CAD OAA CAB 0.000 20.000 1
TWN var_13 CAM CAH CAO HAO1 59.981 20.000 3
TWN var_14 OAG CAE CAL CAP 0.004 20.000 3
TWN var_15 CAE CAL CAP CAW -179.997 20.000 3
TWN var_16 CAL CAP CAW CAS -179.944 20.000 3
TWN var_17 CAP CAW CAS CAX -179.980 20.000 3
TWN var_18 CAW CAS CAX CAT 179.966 20.000 3
TWN var_19 CAS CAX CAT CAU 179.947 20.000 3
TWN var_20 CAX CAT CAU CAV 179.980 20.000 3
TWN var_21 CAT CAU CAV CAR -179.967 20.000 3
TWN var_22 CAU CAV CAR CAQ -179.946 20.000 3
TWN var_23 CAV CAR CAQ CAY 180.000 20.000 3
TWN var_24 CAR CAQ CAY HAY1 179.920 20.000 3
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
TWN chir_01 CAH CAM CAO CAB positiv
TWN chir_02 CAB CAH OAA CAC positiv
TWN chir_03 CAF CAD CAN CAC positiv
TWN chir_04 CAC CAB CAF CAK positiv
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
TWN plan-1 CAE 0.020
TWN plan-1 OAG 0.000
TWN plan-1 OAI 0.000
TWN plan-1 CAL 0.000
# ------------------------------------------------------
|
