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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
XNW XNW '"(1R,2R,4S,5R)-1,4,5-TRIHYDROXY-2-(4' non-polymer 39 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XNW
#
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
XNW OAB O OC -0.500 0.000 0.000 0.000
XNW CAO C C 0.000 -0.091 0.646 1.068
XNW OAD O OC -0.500 0.832 0.591 1.911
XNW CAV C CT 0.000 -1.311 1.489 1.337
XNW OAG O OH1 0.000 -1.616 1.452 2.732
XNW HAG H H 0.000 -0.866 1.800 3.234
XNW CAM C CH2 0.000 -1.037 2.932 0.912
XNW HAM1 H H 0.000 -0.865 2.964 -0.166
XNW HAM2 H H 0.000 -0.150 3.300 1.432
XNW CAS C CH1 0.000 -2.237 3.812 1.263
XNW HAS H H 0.000 -2.450 3.729 2.338
XNW OAE O OH1 0.000 -1.943 5.172 0.939
XNW HAE H H 0.000 -2.702 5.728 1.162
XNW CAT C CH1 0.000 -3.460 3.350 0.463
XNW HAT H H 0.000 -3.285 3.518 -0.609
XNW OAF O OH1 0.000 -4.614 4.081 0.883
XNW HAF H H 0.000 -5.386 3.777 0.387
XNW CAP C C 0.000 -3.672 1.875 0.719
XNW OAC O O 0.000 -4.752 1.454 1.059
XNW CAU C CH1 0.000 -2.498 0.938 0.540
XNW HAU H H 0.000 -2.232 0.878 -0.525
XNW CAL C CH2 0.000 -2.865 -0.453 1.058
XNW HAL1 H H 0.000 -3.243 -0.372 2.080
XNW HAL2 H H 0.000 -1.979 -1.090 1.048
XNW CAQ C CR6 0.000 -3.927 -1.054 0.175
XNW CAI C CR16 0.000 -3.572 -1.668 -1.012
XNW HAI H H 0.000 -2.530 -1.717 -1.305
XNW CAK C CR16 0.000 -4.544 -2.221 -1.824
XNW HAK H H 0.000 -4.264 -2.701 -2.753
XNW CAH C CR16 0.000 -5.256 -0.986 0.549
XNW HAH H H 0.000 -5.533 -0.501 1.477
XNW CAJ C CR16 0.000 -6.233 -1.537 -0.259
XNW HAJ H H 0.000 -7.274 -1.484 0.035
XNW CAR C CR6 0.000 -5.877 -2.159 -1.448
XNW OAN O O2 0.000 -6.836 -2.701 -2.244
XNW CAA C CH3 0.000 -8.188 -2.601 -1.794
XNW HAA3 H H 0.000 -8.830 -3.059 -2.500
XNW HAA2 H H 0.000 -8.287 -3.089 -0.859
XNW HAA1 H H 0.000 -8.450 -1.580 -1.688
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
XNW OAB n/a CAO START
XNW CAO OAB CAV .
XNW OAD CAO . .
XNW CAV CAO CAU .
XNW OAG CAV HAG .
XNW HAG OAG . .
XNW CAM CAV CAS .
XNW HAM1 CAM . .
XNW HAM2 CAM . .
XNW CAS CAM CAT .
XNW HAS CAS . .
XNW OAE CAS HAE .
XNW HAE OAE . .
XNW CAT CAS CAP .
XNW HAT CAT . .
XNW OAF CAT HAF .
XNW HAF OAF . .
XNW CAP CAT OAC .
XNW OAC CAP . .
XNW CAU CAV CAL .
XNW HAU CAU . .
XNW CAL CAU CAQ .
XNW HAL1 CAL . .
XNW HAL2 CAL . .
XNW CAQ CAL CAH .
XNW CAI CAQ CAK .
XNW HAI CAI . .
XNW CAK CAI HAK .
XNW HAK CAK . .
XNW CAH CAQ CAJ .
XNW HAH CAH . .
XNW CAJ CAH CAR .
XNW HAJ CAJ . .
XNW CAR CAJ OAN .
XNW OAN CAR CAA .
XNW CAA OAN HAA1 .
XNW HAA3 CAA . .
XNW HAA2 CAA . .
XNW HAA1 CAA . END
XNW CAR CAK . ADD
XNW CAU CAP . 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
XNW CAA OAN single 1.426 0.020
XNW OAN CAR single 1.370 0.020
XNW CAR CAK single 1.390 0.020
XNW CAR CAJ double 1.390 0.020
XNW CAK CAI double 1.390 0.020
XNW CAI CAQ single 1.390 0.020
XNW CAJ CAH single 1.390 0.020
XNW CAH CAQ double 1.390 0.020
XNW CAQ CAL single 1.511 0.020
XNW CAL CAU single 1.524 0.020
XNW CAU CAP single 1.500 0.020
XNW CAU CAV single 1.524 0.020
XNW OAC CAP double 1.220 0.020
XNW CAP CAT single 1.500 0.020
XNW OAF CAT single 1.432 0.020
XNW CAT CAS single 1.524 0.020
XNW OAE CAS single 1.432 0.020
XNW CAS CAM single 1.524 0.020
XNW CAM CAV single 1.524 0.020
XNW CAV CAO single 1.507 0.020
XNW OAG CAV single 1.432 0.020
XNW OAD CAO deloc 1.250 0.020
XNW CAO OAB deloc 1.250 0.020
XNW HAA1 CAA single 1.059 0.020
XNW HAA2 CAA single 1.059 0.020
XNW HAA3 CAA single 1.059 0.020
XNW HAK CAK single 1.083 0.020
XNW HAJ CAJ single 1.083 0.020
XNW HAI CAI single 1.083 0.020
XNW HAH CAH single 1.083 0.020
XNW HAL1 CAL single 1.092 0.020
XNW HAL2 CAL single 1.092 0.020
XNW HAU CAU single 1.099 0.020
XNW HAT CAT single 1.099 0.020
XNW HAF OAF single 0.967 0.020
XNW HAS CAS single 1.099 0.020
XNW HAE OAE single 0.967 0.020
XNW HAM1 CAM single 1.092 0.020
XNW HAM2 CAM single 1.092 0.020
XNW HAG OAG 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
XNW OAB CAO OAD 123.000 3.000
XNW OAB CAO CAV 118.500 3.000
XNW OAD CAO CAV 118.500 3.000
XNW CAO CAV CAM 109.470 3.000
XNW CAO CAV OAG 109.470 3.000
XNW CAO CAV CAU 109.470 3.000
XNW CAM CAV OAG 109.470 3.000
XNW CAM CAV CAU 111.000 3.000
XNW OAG CAV CAU 109.470 3.000
XNW CAV CAM HAM1 109.470 3.000
XNW CAV CAM HAM2 109.470 3.000
XNW CAV CAM CAS 111.000 3.000
XNW HAM1 CAM HAM2 107.900 3.000
XNW HAM1 CAM CAS 109.470 3.000
XNW HAM2 CAM CAS 109.470 3.000
XNW CAM CAS HAS 108.340 3.000
XNW CAM CAS OAE 109.470 3.000
XNW CAM CAS CAT 111.000 3.000
XNW HAS CAS OAE 109.470 3.000
XNW HAS CAS CAT 108.340 3.000
XNW OAE CAS CAT 109.470 3.000
XNW CAS OAE HAE 109.470 3.000
XNW CAS CAT HAT 108.340 3.000
XNW CAS CAT OAF 109.470 3.000
XNW CAS CAT CAP 109.470 3.000
XNW HAT CAT OAF 109.470 3.000
XNW HAT CAT CAP 108.810 3.000
XNW OAF CAT CAP 109.470 3.000
XNW CAT OAF HAF 109.470 3.000
XNW CAT CAP OAC 120.500 3.000
XNW CAT CAP CAU 120.000 3.000
XNW OAC CAP CAU 120.500 3.000
XNW CAV OAG HAG 109.470 3.000
XNW CAV CAU HAU 108.340 3.000
XNW CAV CAU CAL 111.000 3.000
XNW CAV CAU CAP 109.470 3.000
XNW HAU CAU CAL 108.340 3.000
XNW HAU CAU CAP 108.810 3.000
XNW CAL CAU CAP 109.470 3.000
XNW CAU CAL HAL1 109.470 3.000
XNW CAU CAL HAL2 109.470 3.000
XNW CAU CAL CAQ 109.470 3.000
XNW HAL1 CAL HAL2 107.900 3.000
XNW HAL1 CAL CAQ 109.470 3.000
XNW HAL2 CAL CAQ 109.470 3.000
XNW CAL CAQ CAI 120.000 3.000
XNW CAL CAQ CAH 120.000 3.000
XNW CAI CAQ CAH 120.000 3.000
XNW CAQ CAI HAI 120.000 3.000
XNW CAQ CAI CAK 120.000 3.000
XNW HAI CAI CAK 120.000 3.000
XNW CAI CAK HAK 120.000 3.000
XNW CAI CAK CAR 120.000 3.000
XNW HAK CAK CAR 120.000 3.000
XNW CAQ CAH HAH 120.000 3.000
XNW CAQ CAH CAJ 120.000 3.000
XNW HAH CAH CAJ 120.000 3.000
XNW CAH CAJ HAJ 120.000 3.000
XNW CAH CAJ CAR 120.000 3.000
XNW HAJ CAJ CAR 120.000 3.000
XNW CAJ CAR OAN 120.000 3.000
XNW CAJ CAR CAK 120.000 3.000
XNW OAN CAR CAK 120.000 3.000
XNW CAR OAN CAA 120.000 3.000
XNW OAN CAA HAA3 109.470 3.000
XNW OAN CAA HAA2 109.470 3.000
XNW OAN CAA HAA1 109.470 3.000
XNW HAA3 CAA HAA2 109.470 3.000
XNW HAA3 CAA HAA1 109.470 3.000
XNW HAA2 CAA HAA1 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
XNW var_1 OAB CAO CAV CAU 25.007 20.000 1
XNW var_2 CAO CAV CAM CAS 180.000 20.000 1
XNW var_3 CAV CAM CAS CAT -60.000 20.000 3
XNW var_4 CAM CAS OAE HAE 179.976 20.000 1
XNW var_5 CAM CAS CAT CAP 60.000 20.000 3
XNW var_6 CAS CAT OAF HAF -179.061 20.000 1
XNW var_7 CAS CAT CAP OAC 120.000 20.000 3
XNW var_8 CAO CAV OAG HAG 60.004 20.000 1
XNW var_9 CAO CAV CAU CAL 60.000 20.000 1
XNW var_10 CAV CAU CAP CAT 60.000 20.000 3
XNW var_11 CAV CAU CAL CAQ -173.685 20.000 3
XNW var_12 CAU CAL CAQ CAH -97.877 20.000 2
XNW CONST_1 CAL CAQ CAI CAK 180.000 0.000 0
XNW CONST_2 CAQ CAI CAK CAR 0.000 0.000 0
XNW CONST_3 CAL CAQ CAH CAJ 180.000 0.000 0
XNW CONST_4 CAQ CAH CAJ CAR 0.000 0.000 0
XNW CONST_5 CAH CAJ CAR OAN 180.000 0.000 0
XNW CONST_6 CAJ CAR CAK CAI 0.000 0.000 0
XNW var_13 CAJ CAR OAN CAA -0.236 20.000 1
XNW var_14 CAR OAN CAA HAA1 59.958 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
XNW chir_01 CAU CAL CAP CAV negativ
XNW chir_02 CAT CAP OAF CAS negativ
XNW chir_03 CAS CAT OAE CAM positiv
XNW chir_04 CAV CAU CAM CAO 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
XNW plan-1 CAR 0.020
XNW plan-1 OAN 0.020
XNW plan-1 CAK 0.020
XNW plan-1 CAJ 0.020
XNW plan-1 CAI 0.020
XNW plan-1 CAH 0.020
XNW plan-1 CAQ 0.020
XNW plan-1 HAK 0.020
XNW plan-1 HAI 0.020
XNW plan-1 HAJ 0.020
XNW plan-1 HAH 0.020
XNW plan-1 CAL 0.020
XNW plan-2 CAP 0.020
XNW plan-2 CAU 0.020
XNW plan-2 OAC 0.020
XNW plan-2 CAT 0.020
XNW plan-3 CAO 0.020
XNW plan-3 CAV 0.020
XNW plan-3 OAD 0.020
XNW plan-3 OAB 0.020
# ------------------------------------------------------
|
