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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
TA9 TA9 '9-oxo-N-[[(2R,3R,4R,5R,6S)-3,4,5-tri' non-polymer 50 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TA9
#
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
TA9 OAZ O O 0.000 0.000 0.000 0.000
TA9 CAI C C 0.000 -0.976 0.669 0.278
TA9 NAV N NH1 0.000 -2.182 0.083 0.399
TA9 HAV H H 0.000 -2.993 0.639 0.631
TA9 CAD C CH2 0.000 -2.319 -1.362 0.195
TA9 HAD1 H H 0.000 -1.694 -1.892 0.917
TA9 HAD2 H H 0.000 -2.000 -1.618 -0.818
TA9 CAA C CH1 0.000 -3.781 -1.768 0.389
TA9 HAA H H 0.000 -4.075 -1.592 1.434
TA9 CAB C CH1 0.000 -3.946 -3.252 0.056
TA9 HAB H H 0.000 -3.640 -3.431 -0.984
TA9 OBA O OH1 0.000 -3.132 -4.032 0.934
TA9 HBA H H 0.000 -3.238 -4.969 0.722
TA9 CAF C CH1 0.000 -5.414 -3.650 0.232
TA9 HAF H H 0.000 -5.710 -3.508 1.281
TA9 OAY O OH1 0.000 -5.585 -5.021 -0.132
TA9 HAY H H 0.000 -6.514 -5.269 -0.026
TA9 CAG C CH1 0.000 -6.286 -2.769 -0.669
TA9 HAG H H 0.000 -7.344 -3.020 -0.515
TA9 OAX O OH1 0.000 -5.935 -2.992 -2.036
TA9 HAX H H 0.000 -6.083 -3.921 -2.258
TA9 CAE C CH1 0.000 -6.053 -1.298 -0.314
TA9 HAE H H 0.000 -6.335 -1.125 0.734
TA9 CAU C CH3 0.000 -6.906 -0.413 -1.224
TA9 HAU3 H H 0.000 -7.930 -0.652 -1.091
TA9 HAU2 H H 0.000 -6.747 0.605 -0.979
TA9 HAU1 H H 0.000 -6.634 -0.579 -2.235
TA9 NAW N NH1 0.000 -4.634 -0.968 -0.500
TA9 HAW H H 0.000 -4.289 -0.280 -1.154
TA9 CAJ C CR6 0.000 -0.837 2.129 0.485
TA9 CAK C CR56 0.000 0.417 2.742 0.361
TA9 CAP C CR16 0.000 -1.955 2.902 0.803
TA9 HAP H H 0.000 -2.928 2.434 0.894
TA9 CAT C CR16 0.000 -1.824 4.261 1.000
TA9 HAT H H 0.000 -2.695 4.855 1.249
TA9 CAO C CR16 0.000 -0.587 4.873 0.883
TA9 HAO H H 0.000 -0.496 5.941 1.040
TA9 CAL C CR56 0.000 0.540 4.124 0.564
TA9 CAM C CR56 0.000 1.964 4.506 0.377
TA9 CAN C CR56 0.000 2.701 3.353 0.060
TA9 CAQ C CR5 0.000 1.761 2.208 0.038
TA9 OBB O O 0.000 2.041 1.050 -0.199
TA9 CAR C CR16 0.000 2.613 5.730 0.464
TA9 HAR H H 0.000 2.052 6.624 0.708
TA9 CAC C CR16 0.000 3.978 5.809 0.238
TA9 HAC H H 0.000 4.481 6.766 0.306
TA9 CAH C CR16 0.000 4.703 4.674 -0.074
TA9 HAH H H 0.000 5.769 4.746 -0.249
TA9 CAS C CR16 0.000 4.070 3.446 -0.163
TA9 HAS H H 0.000 4.641 2.558 -0.407
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
TA9 OAZ n/a CAI START
TA9 CAI OAZ CAJ .
TA9 NAV CAI CAD .
TA9 HAV NAV . .
TA9 CAD NAV CAA .
TA9 HAD1 CAD . .
TA9 HAD2 CAD . .
TA9 CAA CAD CAB .
TA9 HAA CAA . .
TA9 CAB CAA CAF .
TA9 HAB CAB . .
TA9 OBA CAB HBA .
TA9 HBA OBA . .
TA9 CAF CAB CAG .
TA9 HAF CAF . .
TA9 OAY CAF HAY .
TA9 HAY OAY . .
TA9 CAG CAF CAE .
TA9 HAG CAG . .
TA9 OAX CAG HAX .
TA9 HAX OAX . .
TA9 CAE CAG NAW .
TA9 HAE CAE . .
TA9 CAU CAE HAU1 .
TA9 HAU3 CAU . .
TA9 HAU2 CAU . .
TA9 HAU1 CAU . .
TA9 NAW CAE HAW .
TA9 HAW NAW . .
TA9 CAJ CAI CAP .
TA9 CAK CAJ . .
TA9 CAP CAJ CAT .
TA9 HAP CAP . .
TA9 CAT CAP CAO .
TA9 HAT CAT . .
TA9 CAO CAT CAL .
TA9 HAO CAO . .
TA9 CAL CAO CAM .
TA9 CAM CAL CAR .
TA9 CAN CAM CAQ .
TA9 CAQ CAN OBB .
TA9 OBB CAQ . .
TA9 CAR CAM CAC .
TA9 HAR CAR . .
TA9 CAC CAR CAH .
TA9 HAC CAC . .
TA9 CAH CAC CAS .
TA9 HAH CAH . .
TA9 CAS CAH HAS .
TA9 HAS CAS . END
TA9 CAK CAQ . ADD
TA9 CAK CAL . ADD
TA9 CAN CAS . ADD
TA9 CAA NAW . 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
TA9 CAK CAQ single 1.490 0.020
TA9 CAK CAL single 1.490 0.020
TA9 CAK CAJ double 1.490 0.020
TA9 OBB CAQ double 1.285 0.020
TA9 CAQ CAN single 1.490 0.020
TA9 CAN CAS single 1.390 0.020
TA9 CAN CAM double 1.490 0.020
TA9 CAS CAH double 1.390 0.020
TA9 CAH CAC single 1.390 0.020
TA9 CAC CAR double 1.390 0.020
TA9 CAR CAM single 1.390 0.020
TA9 CAM CAL single 1.490 0.020
TA9 CAL CAO double 1.390 0.020
TA9 CAO CAT single 1.390 0.020
TA9 CAT CAP double 1.390 0.020
TA9 CAP CAJ single 1.390 0.020
TA9 CAJ CAI single 1.500 0.020
TA9 CAI OAZ double 1.220 0.020
TA9 NAV CAI single 1.330 0.020
TA9 CAD NAV single 1.450 0.020
TA9 CAA CAD single 1.524 0.020
TA9 CAA NAW single 1.450 0.020
TA9 CAB CAA single 1.524 0.020
TA9 NAW CAE single 1.450 0.020
TA9 CAU CAE single 1.524 0.020
TA9 CAE CAG single 1.524 0.020
TA9 OAX CAG single 1.432 0.020
TA9 CAG CAF single 1.524 0.020
TA9 OAY CAF single 1.432 0.020
TA9 CAF CAB single 1.524 0.020
TA9 OBA CAB single 1.432 0.020
TA9 HAS CAS single 1.083 0.020
TA9 HAH CAH single 1.083 0.020
TA9 HAC CAC single 1.083 0.020
TA9 HAR CAR single 1.083 0.020
TA9 HAO CAO single 1.083 0.020
TA9 HAT CAT single 1.083 0.020
TA9 HAP CAP single 1.083 0.020
TA9 HAV NAV single 1.010 0.020
TA9 HAD1 CAD single 1.092 0.020
TA9 HAD2 CAD single 1.092 0.020
TA9 HAA CAA single 1.099 0.020
TA9 HAW NAW single 1.010 0.020
TA9 HAB CAB single 1.099 0.020
TA9 HAE CAE single 1.099 0.020
TA9 HAU1 CAU single 1.059 0.020
TA9 HAU2 CAU single 1.059 0.020
TA9 HAU3 CAU single 1.059 0.020
TA9 HAG CAG single 1.099 0.020
TA9 HAX OAX single 0.967 0.020
TA9 HAF CAF single 1.099 0.020
TA9 HAY OAY single 0.967 0.020
TA9 HBA OBA 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
TA9 OAZ CAI NAV 123.000 3.000
TA9 OAZ CAI CAJ 120.500 3.000
TA9 NAV CAI CAJ 120.000 3.000
TA9 CAI NAV HAV 120.000 3.000
TA9 CAI NAV CAD 121.500 3.000
TA9 HAV NAV CAD 118.500 3.000
TA9 NAV CAD HAD1 109.470 3.000
TA9 NAV CAD HAD2 109.470 3.000
TA9 NAV CAD CAA 110.000 3.000
TA9 HAD1 CAD HAD2 107.900 3.000
TA9 HAD1 CAD CAA 109.470 3.000
TA9 HAD2 CAD CAA 109.470 3.000
TA9 CAD CAA HAA 108.340 3.000
TA9 CAD CAA CAB 111.000 3.000
TA9 CAD CAA NAW 110.000 3.000
TA9 HAA CAA CAB 108.340 3.000
TA9 HAA CAA NAW 108.550 3.000
TA9 CAB CAA NAW 110.000 3.000
TA9 CAA CAB HAB 108.340 3.000
TA9 CAA CAB OBA 109.470 3.000
TA9 CAA CAB CAF 111.000 3.000
TA9 HAB CAB OBA 109.470 3.000
TA9 HAB CAB CAF 108.340 3.000
TA9 OBA CAB CAF 109.470 3.000
TA9 CAB OBA HBA 109.470 3.000
TA9 CAB CAF HAF 108.340 3.000
TA9 CAB CAF OAY 109.470 3.000
TA9 CAB CAF CAG 111.000 3.000
TA9 HAF CAF OAY 109.470 3.000
TA9 HAF CAF CAG 108.340 3.000
TA9 OAY CAF CAG 109.470 3.000
TA9 CAF OAY HAY 109.470 3.000
TA9 CAF CAG HAG 108.340 3.000
TA9 CAF CAG OAX 109.470 3.000
TA9 CAF CAG CAE 111.000 3.000
TA9 HAG CAG OAX 109.470 3.000
TA9 HAG CAG CAE 108.340 3.000
TA9 OAX CAG CAE 109.470 3.000
TA9 CAG OAX HAX 109.470 3.000
TA9 CAG CAE HAE 108.340 3.000
TA9 CAG CAE CAU 111.000 3.000
TA9 CAG CAE NAW 110.000 3.000
TA9 HAE CAE CAU 108.340 3.000
TA9 HAE CAE NAW 108.550 3.000
TA9 CAU CAE NAW 110.000 3.000
TA9 CAE CAU HAU3 109.470 3.000
TA9 CAE CAU HAU2 109.470 3.000
TA9 CAE CAU HAU1 109.470 3.000
TA9 HAU3 CAU HAU2 109.470 3.000
TA9 HAU3 CAU HAU1 109.470 3.000
TA9 HAU2 CAU HAU1 109.470 3.000
TA9 CAE NAW HAW 118.500 3.000
TA9 CAE NAW CAA 120.000 3.000
TA9 HAW NAW CAA 118.500 3.000
TA9 CAI CAJ CAK 120.000 3.000
TA9 CAI CAJ CAP 120.000 3.000
TA9 CAK CAJ CAP 120.000 3.000
TA9 CAJ CAK CAQ 132.000 3.000
TA9 CAJ CAK CAL 120.000 3.000
TA9 CAQ CAK CAL 108.000 3.000
TA9 CAJ CAP HAP 120.000 3.000
TA9 CAJ CAP CAT 120.000 3.000
TA9 HAP CAP CAT 120.000 3.000
TA9 CAP CAT HAT 120.000 3.000
TA9 CAP CAT CAO 120.000 3.000
TA9 HAT CAT CAO 120.000 3.000
TA9 CAT CAO HAO 120.000 3.000
TA9 CAT CAO CAL 120.000 3.000
TA9 HAO CAO CAL 120.000 3.000
TA9 CAO CAL CAM 120.000 3.000
TA9 CAO CAL CAK 120.000 3.000
TA9 CAM CAL CAK 120.000 3.000
TA9 CAL CAM CAN 120.000 3.000
TA9 CAL CAM CAR 120.000 3.000
TA9 CAN CAM CAR 120.000 3.000
TA9 CAM CAN CAQ 108.000 3.000
TA9 CAM CAN CAS 120.000 3.000
TA9 CAQ CAN CAS 126.000 3.000
TA9 CAN CAQ OBB 108.000 3.000
TA9 CAN CAQ CAK 108.000 3.000
TA9 OBB CAQ CAK 108.000 3.000
TA9 CAM CAR HAR 120.000 3.000
TA9 CAM CAR CAC 120.000 3.000
TA9 HAR CAR CAC 120.000 3.000
TA9 CAR CAC HAC 120.000 3.000
TA9 CAR CAC CAH 120.000 3.000
TA9 HAC CAC CAH 120.000 3.000
TA9 CAC CAH HAH 120.000 3.000
TA9 CAC CAH CAS 120.000 3.000
TA9 HAH CAH CAS 120.000 3.000
TA9 CAH CAS HAS 120.000 3.000
TA9 CAH CAS CAN 120.000 3.000
TA9 HAS CAS CAN 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
TA9 CONST_1 OAZ CAI NAV CAD 0.000 0.000 0
TA9 var_1 CAI NAV CAD CAA -179.974 20.000 3
TA9 var_2 NAV CAD CAA CAB 175.054 20.000 3
TA9 var_3 CAD CAA NAW CAE 180.000 20.000 3
TA9 var_4 CAD CAA CAB CAF 180.000 20.000 3
TA9 var_5 CAA CAB OBA HBA 179.961 20.000 1
TA9 var_6 CAA CAB CAF CAG 60.000 20.000 3
TA9 var_7 CAB CAF OAY HAY -179.655 20.000 1
TA9 var_8 CAB CAF CAG CAE -60.000 20.000 3
TA9 var_9 CAF CAG OAX HAX 60.216 20.000 1
TA9 var_10 CAF CAG CAE NAW 60.000 20.000 3
TA9 var_11 CAG CAE CAU HAU1 -60.081 20.000 3
TA9 var_12 CAG CAE NAW CAA -60.000 20.000 3
TA9 var_13 OAZ CAI CAJ CAP 179.876 20.000 1
TA9 CONST_2 CAI CAJ CAK CAQ 0.000 0.000 0
TA9 CONST_3 CAJ CAK CAQ CAN 180.000 0.000 0
TA9 CONST_4 CAJ CAK CAL CAO 0.000 0.000 0
TA9 CONST_5 CAI CAJ CAP CAT 180.000 0.000 0
TA9 CONST_6 CAJ CAP CAT CAO 0.000 0.000 0
TA9 CONST_7 CAP CAT CAO CAL 0.000 0.000 0
TA9 CONST_8 CAT CAO CAL CAM 180.000 0.000 0
TA9 CONST_9 CAO CAL CAM CAR 0.000 0.000 0
TA9 CONST_10 CAL CAM CAN CAQ 0.000 0.000 0
TA9 CONST_11 CAM CAN CAS CAH 0.000 0.000 0
TA9 CONST_12 CAM CAN CAQ OBB 180.000 0.000 0
TA9 CONST_13 CAL CAM CAR CAC 180.000 0.000 0
TA9 CONST_14 CAM CAR CAC CAH 0.000 0.000 0
TA9 CONST_15 CAR CAC CAH CAS 0.000 0.000 0
TA9 CONST_16 CAC CAH CAS CAN 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
TA9 chir_01 CAA CAD NAW CAB negativ
TA9 chir_02 CAE NAW CAU CAG negativ
TA9 chir_03 CAG CAE OAX CAF negativ
TA9 chir_04 CAF CAG OAY CAB negativ
TA9 chir_05 CAB CAA CAF OBA 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
TA9 plan-1 CAK 0.020
TA9 plan-1 CAQ 0.020
TA9 plan-1 CAL 0.020
TA9 plan-1 CAJ 0.020
TA9 plan-1 CAO 0.020
TA9 plan-1 CAT 0.020
TA9 plan-1 CAP 0.020
TA9 plan-1 OBB 0.020
TA9 plan-1 CAN 0.020
TA9 plan-1 CAS 0.020
TA9 plan-1 CAM 0.020
TA9 plan-1 CAH 0.020
TA9 plan-1 CAC 0.020
TA9 plan-1 CAR 0.020
TA9 plan-1 HAS 0.020
TA9 plan-1 HAH 0.020
TA9 plan-1 HAC 0.020
TA9 plan-1 HAR 0.020
TA9 plan-1 HAO 0.020
TA9 plan-1 HAT 0.020
TA9 plan-1 HAP 0.020
TA9 plan-1 CAI 0.020
TA9 plan-2 CAI 0.020
TA9 plan-2 CAJ 0.020
TA9 plan-2 OAZ 0.020
TA9 plan-2 NAV 0.020
TA9 plan-2 HAV 0.020
TA9 plan-3 NAV 0.020
TA9 plan-3 CAI 0.020
TA9 plan-3 CAD 0.020
TA9 plan-3 HAV 0.020
TA9 plan-4 NAW 0.020
TA9 plan-4 CAA 0.020
TA9 plan-4 CAE 0.020
TA9 plan-4 HAW 0.020
# ------------------------------------------------------
|
