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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
KTL KTL '"(1S,2R,3R,4S)-1-{(1S)-2-[(2R,3S,4S)' non-polymer 51 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KTL
#
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
KTL OAK O OS 0.000 0.000 0.000 0.000
KTL SAZ S ST 0.000 -0.886 0.862 0.766
KTL OAI O OS 0.000 -0.157 1.694 1.711
KTL OAJ O OS -1.000 -1.760 1.648 -0.092
KTL OAP O O2 0.000 -1.785 -0.051 1.588
KTL CAX C CH1 0.000 -2.309 -1.161 0.857
KTL HAX H H 0.000 -1.858 -1.186 -0.145
KTL CAV C CH1 0.000 -1.982 -2.460 1.596
KTL HAV H H 0.000 -2.373 -3.315 1.026
KTL OAH O OH1 0.000 -2.584 -2.436 2.891
KTL HOAH H H 0.000 -2.240 -1.684 3.392
KTL CAT C CH1 0.000 -0.465 -2.595 1.742
KTL HAT H H 0.000 -0.060 -1.687 2.210
KTL OAF O OH1 0.000 0.124 -2.768 0.451
KTL HOAF H H 0.000 -0.232 -3.567 0.039
KTL CAQ C CH1 0.000 -0.141 -3.807 2.616
KTL HAQ H H 0.000 -0.516 -3.635 3.635
KTL OAC O OH1 0.000 -0.767 -4.969 2.069
KTL HOAC H H 0.000 -0.436 -5.121 1.173
KTL CAL C CH2 0.000 1.373 -4.015 2.660
KTL HAL H H 0.000 1.857 -3.095 2.994
KTL HALA H H 0.000 1.734 -4.273 1.662
KTL OAA O OH1 0.000 1.683 -5.075 3.569
KTL HOAA H H 0.000 2.640 -5.206 3.597
KTL CAS C CH1 0.000 -3.828 -1.016 0.729
KTL HAS H H 0.000 -4.278 -0.991 1.731
KTL OAE O OH1 0.000 -4.353 -2.126 -0.002
KTL HOAE H H 0.000 -3.956 -2.148 -0.883
KTL CAO C CH2 0.000 -4.156 0.282 -0.009
KTL HAO H H 0.000 -3.783 0.222 -1.034
KTL H23 H H 0.000 -3.678 1.121 0.501
KTL SAY S ST 1.000 -5.953 0.529 -0.030
KTL HSAY H H 0.000 -6.531 0.565 1.058
KTL CAN C CH2 0.000 -6.528 -0.725 -1.248
KTL H22 H H 0.000 -6.971 -1.610 -0.787
KTL HAN H H 0.000 -5.755 -1.033 -1.956
KTL CAW C CH1 0.000 -6.159 1.975 -1.140
KTL H24 H H 0.000 -5.193 2.257 -1.583
KTL CAM C CH2 0.000 -6.757 3.155 -0.371
KTL HAM H H 0.000 -6.031 3.519 0.359
KTL HAMA H H 0.000 -7.662 2.830 0.148
KTL OAB O OH1 0.000 -7.081 4.203 -1.285
KTL HOAB H H 0.000 -7.460 4.948 -0.800
KTL CAU C CH1 0.000 -7.129 1.501 -2.233
KTL HAU H H 0.000 -7.994 2.180 -2.259
KTL OAG O OH1 0.000 -6.464 1.555 -3.497
KTL HOAG H H 0.000 -7.088 1.326 -4.199
KTL CAR C CH1 0.000 -7.627 0.075 -1.996
KTL HAR H H 0.000 -7.839 -0.406 -2.961
KTL OAD O OH1 0.000 -8.817 0.108 -1.206
KTL HOAD H H 0.000 -9.139 -0.794 -1.071
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
KTL OAK n/a SAZ START
KTL SAZ OAK OAP .
KTL OAI SAZ . .
KTL OAJ SAZ . .
KTL OAP SAZ CAX .
KTL CAX OAP CAS .
KTL HAX CAX . .
KTL CAV CAX CAT .
KTL HAV CAV . .
KTL OAH CAV HOAH .
KTL HOAH OAH . .
KTL CAT CAV CAQ .
KTL HAT CAT . .
KTL OAF CAT HOAF .
KTL HOAF OAF . .
KTL CAQ CAT CAL .
KTL HAQ CAQ . .
KTL OAC CAQ HOAC .
KTL HOAC OAC . .
KTL CAL CAQ OAA .
KTL HAL CAL . .
KTL HALA CAL . .
KTL OAA CAL HOAA .
KTL HOAA OAA . .
KTL CAS CAX CAO .
KTL HAS CAS . .
KTL OAE CAS HOAE .
KTL HOAE OAE . .
KTL CAO CAS SAY .
KTL HAO CAO . .
KTL H23 CAO . .
KTL SAY CAO CAW .
KTL HSAY SAY . .
KTL CAN SAY HAN .
KTL H22 CAN . .
KTL HAN CAN . .
KTL CAW SAY CAU .
KTL H24 CAW . .
KTL CAM CAW OAB .
KTL HAM CAM . .
KTL HAMA CAM . .
KTL OAB CAM HOAB .
KTL HOAB OAB . .
KTL CAU CAW CAR .
KTL HAU CAU . .
KTL OAG CAU HOAG .
KTL HOAG OAG . .
KTL CAR CAU OAD .
KTL HAR CAR . .
KTL OAD CAR HOAD .
KTL HOAD OAD . END
KTL CAN CAR . 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
KTL OAA CAL single 1.432 0.020
KTL HOAA OAA single 0.967 0.020
KTL OAB CAM single 1.432 0.020
KTL HOAB OAB single 0.967 0.020
KTL OAC CAQ single 1.432 0.020
KTL HOAC OAC single 0.967 0.020
KTL OAD CAR single 1.432 0.020
KTL HOAD OAD single 0.967 0.020
KTL OAE CAS single 1.432 0.020
KTL HOAE OAE single 0.967 0.020
KTL OAF CAT single 1.432 0.020
KTL HOAF OAF single 0.967 0.020
KTL OAG CAU single 1.432 0.020
KTL HOAG OAG single 0.967 0.020
KTL OAH CAV single 1.432 0.020
KTL HOAH OAH single 0.967 0.020
KTL OAI SAZ deloc 1.480 0.020
KTL OAJ SAZ deloc 1.480 0.020
KTL SAZ OAK deloc 1.480 0.020
KTL CAL CAQ single 1.524 0.020
KTL HAL CAL single 1.092 0.020
KTL HALA CAL single 1.092 0.020
KTL CAM CAW single 1.524 0.020
KTL HAM CAM single 1.092 0.020
KTL HAMA CAM single 1.092 0.020
KTL CAN CAR single 1.524 0.020
KTL CAN SAY single 1.662 0.020
KTL HAN CAN single 1.092 0.020
KTL CAO CAS single 1.524 0.020
KTL SAY CAO single 1.662 0.020
KTL HAO CAO single 1.092 0.020
KTL CAX OAP single 1.426 0.020
KTL OAP SAZ single 1.535 0.020
KTL CAQ CAT single 1.524 0.020
KTL HAQ CAQ single 1.099 0.020
KTL CAR CAU single 1.524 0.020
KTL HAR CAR single 1.099 0.020
KTL CAS CAX single 1.524 0.020
KTL HAS CAS single 1.099 0.020
KTL CAT CAV single 1.524 0.020
KTL HAT CAT single 1.099 0.020
KTL CAU CAW single 1.524 0.020
KTL HAU CAU single 1.099 0.020
KTL CAV CAX single 1.524 0.020
KTL HAV CAV single 1.099 0.020
KTL CAW SAY single 1.665 0.020
KTL HAX CAX single 1.099 0.020
KTL H22 CAN single 1.092 0.020
KTL H23 CAO single 1.092 0.020
KTL H24 CAW single 1.099 0.020
KTL HSAY SAY single 1.234 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
KTL OAK SAZ OAI 109.500 3.000
KTL OAK SAZ OAJ 109.500 3.000
KTL OAK SAZ OAP 109.500 3.000
KTL OAI SAZ OAJ 109.500 3.000
KTL OAI SAZ OAP 109.500 3.000
KTL OAJ SAZ OAP 109.500 3.000
KTL SAZ OAP CAX 120.000 3.000
KTL OAP CAX HAX 109.470 3.000
KTL OAP CAX CAV 109.470 3.000
KTL OAP CAX CAS 109.470 3.000
KTL HAX CAX CAV 108.340 3.000
KTL HAX CAX CAS 108.340 3.000
KTL CAV CAX CAS 111.000 3.000
KTL CAX CAV HAV 108.340 3.000
KTL CAX CAV OAH 109.470 3.000
KTL CAX CAV CAT 111.000 3.000
KTL HAV CAV OAH 109.470 3.000
KTL HAV CAV CAT 108.340 3.000
KTL OAH CAV CAT 109.470 3.000
KTL CAV OAH HOAH 109.470 3.000
KTL CAV CAT HAT 108.340 3.000
KTL CAV CAT OAF 109.470 3.000
KTL CAV CAT CAQ 111.000 3.000
KTL HAT CAT OAF 109.470 3.000
KTL HAT CAT CAQ 108.340 3.000
KTL OAF CAT CAQ 109.470 3.000
KTL CAT OAF HOAF 109.470 3.000
KTL CAT CAQ HAQ 108.340 3.000
KTL CAT CAQ OAC 109.470 3.000
KTL CAT CAQ CAL 111.000 3.000
KTL HAQ CAQ OAC 109.470 3.000
KTL HAQ CAQ CAL 108.340 3.000
KTL OAC CAQ CAL 109.470 3.000
KTL CAQ OAC HOAC 109.470 3.000
KTL CAQ CAL HAL 109.470 3.000
KTL CAQ CAL HALA 109.470 3.000
KTL CAQ CAL OAA 109.470 3.000
KTL HAL CAL HALA 107.900 3.000
KTL HAL CAL OAA 109.470 3.000
KTL HALA CAL OAA 109.470 3.000
KTL CAL OAA HOAA 109.470 3.000
KTL CAX CAS HAS 108.340 3.000
KTL CAX CAS OAE 109.470 3.000
KTL CAX CAS CAO 111.000 3.000
KTL HAS CAS OAE 109.470 3.000
KTL HAS CAS CAO 108.340 3.000
KTL OAE CAS CAO 109.470 3.000
KTL CAS OAE HOAE 109.470 3.000
KTL CAS CAO HAO 109.470 3.000
KTL CAS CAO H23 109.470 3.000
KTL CAS CAO SAY 109.500 3.000
KTL HAO CAO H23 107.900 3.000
KTL HAO CAO SAY 109.500 3.000
KTL H23 CAO SAY 109.500 3.000
KTL CAO SAY HSAY 109.500 3.000
KTL CAO SAY CAN 109.500 3.000
KTL CAO SAY CAW 109.500 3.000
KTL HSAY SAY CAN 109.500 3.000
KTL HSAY SAY CAW 109.500 3.000
KTL CAN SAY CAW 109.500 3.000
KTL SAY CAN H22 109.500 3.000
KTL SAY CAN HAN 109.500 3.000
KTL SAY CAN CAR 109.500 3.000
KTL H22 CAN HAN 107.900 3.000
KTL H22 CAN CAR 109.470 3.000
KTL HAN CAN CAR 109.470 3.000
KTL SAY CAW H24 109.500 3.000
KTL SAY CAW CAM 109.500 3.000
KTL SAY CAW CAU 109.500 3.000
KTL H24 CAW CAM 108.340 3.000
KTL H24 CAW CAU 108.340 3.000
KTL CAM CAW CAU 111.000 3.000
KTL CAW CAM HAM 109.470 3.000
KTL CAW CAM HAMA 109.470 3.000
KTL CAW CAM OAB 109.470 3.000
KTL HAM CAM HAMA 107.900 3.000
KTL HAM CAM OAB 109.470 3.000
KTL HAMA CAM OAB 109.470 3.000
KTL CAM OAB HOAB 109.470 3.000
KTL CAW CAU HAU 108.340 3.000
KTL CAW CAU OAG 109.470 3.000
KTL CAW CAU CAR 111.000 3.000
KTL HAU CAU OAG 109.470 3.000
KTL HAU CAU CAR 108.340 3.000
KTL OAG CAU CAR 109.470 3.000
KTL CAU OAG HOAG 109.470 3.000
KTL CAU CAR HAR 108.340 3.000
KTL CAU CAR OAD 109.470 3.000
KTL CAU CAR CAN 111.000 3.000
KTL HAR CAR OAD 109.470 3.000
KTL HAR CAR CAN 108.340 3.000
KTL OAD CAR CAN 109.470 3.000
KTL CAR OAD HOAD 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
KTL var_1 OAK SAZ OAP CAX -44.525 20.000 1
KTL var_2 SAZ OAP CAX CAS -113.855 20.000 1
KTL var_3 OAP CAX CAV CAT -59.167 20.000 3
KTL var_4 CAX CAV OAH HOAH -59.980 20.000 1
KTL var_5 CAX CAV CAT CAQ 173.631 20.000 3
KTL var_6 CAV CAT OAF HOAF -60.044 20.000 1
KTL var_7 CAV CAT CAQ CAL 174.993 20.000 3
KTL var_8 CAT CAQ OAC HOAC 60.076 20.000 1
KTL var_9 CAT CAQ CAL OAA 175.002 20.000 3
KTL var_10 CAQ CAL OAA HOAA -179.982 20.000 1
KTL var_11 OAP CAX CAS CAO 59.980 20.000 3
KTL var_12 CAX CAS OAE HOAE -60.035 20.000 1
KTL var_13 CAX CAS CAO SAY -175.022 20.000 3
KTL var_14 CAS CAO SAY CAW -172.354 20.000 1
KTL var_15 CAO SAY CAN CAR -150.000 20.000 1
KTL var_16 SAY CAN CAR CAU 30.000 20.000 3
KTL var_17 CAO SAY CAW CAU 120.000 20.000 1
KTL var_18 SAY CAW CAM OAB -172.011 20.000 3
KTL var_19 CAW CAM OAB HOAB 179.978 20.000 1
KTL var_20 SAY CAW CAU CAR 0.000 20.000 3
KTL var_21 CAW CAU OAG HOAG -175.526 20.000 1
KTL var_22 CAW CAU CAR OAD 90.000 20.000 3
KTL var_23 CAU CAR OAD HOAD 178.984 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
KTL chir_01 CAQ OAC CAL CAT negativ
KTL chir_02 CAR OAD CAN CAU positiv
KTL chir_03 CAS OAE CAO CAX positiv
KTL chir_04 CAT OAF CAQ CAV positiv
KTL chir_05 CAU OAG CAR CAW negativ
KTL chir_06 CAV OAH CAT CAX positiv
KTL chir_07 CAW CAM CAU SAY positiv
KTL chir_08 CAX OAP CAS CAV positiv
KTL chir_09 SAY CAN CAO CAW negativ
KTL chir_10 SAZ OAI OAJ OAK negativ
# ------------------------------------------------------
|
