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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
TE1 TE1 '"(2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy' non-polymer 39 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TE1
#
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
TE1 OAM O OC -0.500 0.000 0.000 0.000
TE1 CAN C C 0.000 0.571 -0.402 -1.038
TE1 OAL O OC -0.500 1.698 -0.940 -0.964
TE1 CAS C C1 0.000 -0.059 -0.248 -2.297
TE1 HAS H H 0.000 0.475 -0.491 -3.199
TE1 CAT C C1 0.000 -1.332 0.204 -2.366
TE1 HAT H H 0.000 -1.754 0.479 -3.317
TE1 CAP C CR6 0.000 -2.136 0.320 -1.145
TE1 CAQ C CR6 0.000 -2.894 1.479 -0.904
TE1 OAR O OH1 0.000 -2.883 2.498 -1.801
TE1 HOAR H H 0.000 -2.168 3.110 -1.584
TE1 CAK C CR16 0.000 -3.644 1.582 0.253
TE1 HAK H H 0.000 -4.225 2.476 0.444
TE1 CAJ C CR6 0.000 -3.654 0.540 1.170
TE1 OAC O O2 0.000 -4.392 0.645 2.303
TE1 CAD C CH3 0.000 -5.133 1.852 2.486
TE1 HADB H H 0.000 -4.467 2.676 2.503
TE1 HADA H H 0.000 -5.819 1.970 1.688
TE1 HAD H H 0.000 -5.662 1.807 3.402
TE1 CAO C CR16 0.000 -2.154 -0.725 -0.212
TE1 HAO H H 0.000 -1.572 -1.621 -0.390
TE1 CAI C CR6 0.000 -2.909 -0.612 0.931
TE1 CAH C CH1 0.000 -2.927 -1.737 1.934
TE1 HAH H H 0.000 -3.925 -1.807 2.389
TE1 OAB O OH1 0.000 -2.616 -2.967 1.276
TE1 HOAB H H 0.000 -1.738 -2.905 0.876
TE1 CAG C CH2 0.000 -1.888 -1.465 3.023
TE1 HAG H H 0.000 -2.072 -0.484 3.465
TE1 HAGA H H 0.000 -0.888 -1.483 2.584
TE1 CAF C CH1 0.000 -1.990 -2.542 4.106
TE1 HAF H H 0.000 -1.893 -3.535 3.646
TE1 CAE C CH3 0.000 -3.347 -2.434 4.805
TE1 HAEB H H 0.000 -3.420 -3.179 5.555
TE1 HAEA H H 0.000 -3.441 -1.477 5.249
TE1 HAE H H 0.000 -4.122 -2.571 4.096
TE1 CAA C CH3 0.000 -0.872 -2.343 5.131
TE1 HAAB H H 0.000 0.068 -2.417 4.649
TE1 HAAA H H 0.000 -0.965 -1.386 5.576
TE1 HAA H H 0.000 -0.942 -3.088 5.881
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
TE1 OAM n/a CAN START
TE1 CAN OAM CAS .
TE1 OAL CAN . .
TE1 CAS CAN CAT .
TE1 HAS CAS . .
TE1 CAT CAS CAP .
TE1 HAT CAT . .
TE1 CAP CAT CAO .
TE1 CAQ CAP CAK .
TE1 OAR CAQ HOAR .
TE1 HOAR OAR . .
TE1 CAK CAQ CAJ .
TE1 HAK CAK . .
TE1 CAJ CAK OAC .
TE1 OAC CAJ CAD .
TE1 CAD OAC HAD .
TE1 HADB CAD . .
TE1 HADA CAD . .
TE1 HAD CAD . .
TE1 CAO CAP CAI .
TE1 HAO CAO . .
TE1 CAI CAO CAH .
TE1 CAH CAI CAG .
TE1 HAH CAH . .
TE1 OAB CAH HOAB .
TE1 HOAB OAB . .
TE1 CAG CAH CAF .
TE1 HAG CAG . .
TE1 HAGA CAG . .
TE1 CAF CAG CAA .
TE1 HAF CAF . .
TE1 CAE CAF HAE .
TE1 HAEB CAE . .
TE1 HAEA CAE . .
TE1 HAE CAE . .
TE1 CAA CAF HAA .
TE1 HAAB CAA . .
TE1 HAAA CAA . .
TE1 HAA CAA . END
TE1 CAI CAJ . 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
TE1 CAA CAF single 1.524 0.020
TE1 OAB CAH single 1.432 0.020
TE1 CAD OAC single 1.426 0.020
TE1 OAC CAJ single 1.370 0.020
TE1 CAE CAF single 1.524 0.020
TE1 CAF CAG single 1.524 0.020
TE1 CAG CAH single 1.524 0.020
TE1 CAH CAI single 1.480 0.020
TE1 CAI CAJ double 1.487 0.020
TE1 CAI CAO single 1.390 0.020
TE1 CAJ CAK single 1.390 0.020
TE1 CAK CAQ double 1.390 0.020
TE1 OAL CAN deloc 1.250 0.020
TE1 CAN OAM deloc 1.250 0.020
TE1 CAS CAN single 1.475 0.020
TE1 CAO CAP double 1.390 0.020
TE1 CAQ CAP single 1.487 0.020
TE1 CAP CAT single 1.480 0.020
TE1 OAR CAQ single 1.362 0.020
TE1 CAT CAS double 1.330 0.020
TE1 HAA CAA single 1.059 0.020
TE1 HAAA CAA single 1.059 0.020
TE1 HAAB CAA single 1.059 0.020
TE1 HOAB OAB single 0.967 0.020
TE1 HAD CAD single 1.059 0.020
TE1 HADA CAD single 1.059 0.020
TE1 HADB CAD single 1.059 0.020
TE1 HAE CAE single 1.059 0.020
TE1 HAEA CAE single 1.059 0.020
TE1 HAEB CAE single 1.059 0.020
TE1 HAF CAF single 1.099 0.020
TE1 HAG CAG single 1.092 0.020
TE1 HAGA CAG single 1.092 0.020
TE1 HAH CAH single 1.099 0.020
TE1 HAK CAK single 1.083 0.020
TE1 HAO CAO single 1.083 0.020
TE1 HOAR OAR single 0.967 0.020
TE1 HAS CAS single 1.077 0.020
TE1 HAT CAT single 1.077 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
TE1 OAM CAN OAL 123.000 3.000
TE1 OAM CAN CAS 120.000 3.000
TE1 OAL CAN CAS 120.000 3.000
TE1 CAN CAS HAS 120.000 3.000
TE1 CAN CAS CAT 120.000 3.000
TE1 HAS CAS CAT 120.000 3.000
TE1 CAS CAT HAT 120.000 3.000
TE1 CAS CAT CAP 120.000 3.000
TE1 HAT CAT CAP 120.000 3.000
TE1 CAT CAP CAQ 120.000 3.000
TE1 CAT CAP CAO 120.000 3.000
TE1 CAQ CAP CAO 120.000 3.000
TE1 CAP CAQ OAR 120.000 3.000
TE1 CAP CAQ CAK 120.000 3.000
TE1 OAR CAQ CAK 120.000 3.000
TE1 CAQ OAR HOAR 109.470 3.000
TE1 CAQ CAK HAK 120.000 3.000
TE1 CAQ CAK CAJ 120.000 3.000
TE1 HAK CAK CAJ 120.000 3.000
TE1 CAK CAJ OAC 120.000 3.000
TE1 CAK CAJ CAI 120.000 3.000
TE1 OAC CAJ CAI 120.000 3.000
TE1 CAJ OAC CAD 120.000 3.000
TE1 OAC CAD HADB 109.470 3.000
TE1 OAC CAD HADA 109.470 3.000
TE1 OAC CAD HAD 109.470 3.000
TE1 HADB CAD HADA 109.470 3.000
TE1 HADB CAD HAD 109.470 3.000
TE1 HADA CAD HAD 109.470 3.000
TE1 CAP CAO HAO 120.000 3.000
TE1 CAP CAO CAI 120.000 3.000
TE1 HAO CAO CAI 120.000 3.000
TE1 CAO CAI CAH 120.000 3.000
TE1 CAO CAI CAJ 120.000 3.000
TE1 CAH CAI CAJ 120.000 3.000
TE1 CAI CAH HAH 109.470 3.000
TE1 CAI CAH OAB 109.470 3.000
TE1 CAI CAH CAG 109.470 3.000
TE1 HAH CAH OAB 109.470 3.000
TE1 HAH CAH CAG 108.340 3.000
TE1 OAB CAH CAG 109.470 3.000
TE1 CAH OAB HOAB 109.470 3.000
TE1 CAH CAG HAG 109.470 3.000
TE1 CAH CAG HAGA 109.470 3.000
TE1 CAH CAG CAF 111.000 3.000
TE1 HAG CAG HAGA 107.900 3.000
TE1 HAG CAG CAF 109.470 3.000
TE1 HAGA CAG CAF 109.470 3.000
TE1 CAG CAF HAF 108.340 3.000
TE1 CAG CAF CAE 111.000 3.000
TE1 CAG CAF CAA 111.000 3.000
TE1 HAF CAF CAE 108.340 3.000
TE1 HAF CAF CAA 108.340 3.000
TE1 CAE CAF CAA 111.000 3.000
TE1 CAF CAE HAEB 109.470 3.000
TE1 CAF CAE HAEA 109.470 3.000
TE1 CAF CAE HAE 109.470 3.000
TE1 HAEB CAE HAEA 109.470 3.000
TE1 HAEB CAE HAE 109.470 3.000
TE1 HAEA CAE HAE 109.470 3.000
TE1 CAF CAA HAAB 109.470 3.000
TE1 CAF CAA HAAA 109.470 3.000
TE1 CAF CAA HAA 109.470 3.000
TE1 HAAB CAA HAAA 109.470 3.000
TE1 HAAB CAA HAA 109.470 3.000
TE1 HAAA CAA HAA 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
TE1 var_1 OAM CAN CAS CAT -6.885 20.000 1
TE1 CONST_1 CAN CAS CAT CAP -10.342 0.000 0
TE1 var_2 CAS CAT CAP CAO -45.656 20.000 1
TE1 CONST_2 CAT CAP CAQ CAK 180.000 0.000 0
TE1 var_3 CAP CAQ OAR HOAR -89.681 20.000 1
TE1 CONST_3 CAP CAQ CAK CAJ 0.000 0.000 0
TE1 CONST_4 CAQ CAK CAJ OAC 180.000 0.000 0
TE1 var_4 CAK CAJ OAC CAD 0.029 20.000 1
TE1 var_5 CAJ OAC CAD HAD 179.988 20.000 1
TE1 CONST_5 CAT CAP CAO CAI 180.000 0.000 0
TE1 CONST_6 CAP CAO CAI CAH 180.000 0.000 0
TE1 CONST_7 CAO CAI CAJ CAK 0.000 0.000 0
TE1 var_6 CAO CAI CAH CAG 94.708 20.000 1
TE1 var_7 CAI CAH OAB HOAB 60.036 20.000 1
TE1 var_8 CAI CAH CAG CAF 174.996 20.000 3
TE1 var_9 CAH CAG CAF CAA 175.016 20.000 3
TE1 var_10 CAG CAF CAE HAE 59.985 20.000 3
TE1 var_11 CAG CAF CAA HAA 179.997 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
TE1 chir_01 CAF CAA CAE CAG negativ
TE1 chir_02 CAH OAB CAG CAI 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
TE1 plan-1 CAI 0.020
TE1 plan-1 CAH 0.020
TE1 plan-1 CAJ 0.020
TE1 plan-1 CAO 0.020
TE1 plan-1 CAK 0.020
TE1 plan-1 CAP 0.020
TE1 plan-1 CAQ 0.020
TE1 plan-1 OAC 0.020
TE1 plan-1 HAK 0.020
TE1 plan-1 HAO 0.020
TE1 plan-1 CAT 0.020
TE1 plan-1 OAR 0.020
TE1 plan-1 HAT 0.020
TE1 plan-2 CAN 0.020
TE1 plan-2 OAL 0.020
TE1 plan-2 OAM 0.020
TE1 plan-2 CAS 0.020
TE1 plan-2 HAS 0.020
TE1 plan-3 CAS 0.020
TE1 plan-3 CAN 0.020
TE1 plan-3 CAT 0.020
TE1 plan-3 HAS 0.020
TE1 plan-3 CAP 0.020
TE1 plan-3 HAT 0.020
# ------------------------------------------------------
|
