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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
ZXA ZXA 'N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydrox' non-polymer 33 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZXA
#
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
ZXA OAC O O 0.000 0.000 0.000 0.000
ZXA CAJ C C 0.000 -0.555 -0.884 -0.616
ZXA CAA C CH3 0.000 0.244 -2.033 -1.172
ZXA HAAB H H 0.000 -0.223 -2.397 -2.051
ZXA HAAA H H 0.000 1.224 -1.704 -1.406
ZXA HAA H H 0.000 0.296 -2.810 -0.454
ZXA NAH N NH1 0.000 -1.889 -0.838 -0.803
ZXA HNAH H H 0.000 -2.353 -1.574 -1.317
ZXA CAG C CH2 0.000 -2.667 0.279 -0.262
ZXA HAG H H 0.000 -2.307 1.216 -0.693
ZXA HAGA H H 0.000 -2.551 0.311 0.823
ZXA CAL C CH1 0.000 -4.145 0.090 -0.614
ZXA HAL H H 0.000 -4.273 0.146 -1.704
ZXA CAN C CH1 0.000 -4.973 1.189 0.055
ZXA HAN H H 0.000 -4.835 1.142 1.144
ZXA OAE O OH1 0.000 -4.547 2.465 -0.425
ZXA HOAE H H 0.000 -5.071 3.159 -0.002
ZXA CAO C CH1 0.000 -6.453 0.984 -0.282
ZXA HAO H H 0.000 -6.598 1.071 -1.368
ZXA OAF O OH1 0.000 -7.237 1.974 0.386
ZXA HOAF H H 0.000 -8.171 1.840 0.176
ZXA CAM C CH1 0.000 -6.884 -0.410 0.182
ZXA HAM H H 0.000 -7.934 -0.581 -0.095
ZXA OAD O OH1 0.000 -6.744 -0.505 1.601
ZXA HOAD H H 0.000 -7.303 0.161 2.024
ZXA CAK C CH1 0.000 -6.000 -1.464 -0.490
ZXA HAK H H 0.000 -6.119 -1.399 -1.580
ZXA CAB C CH3 0.000 -6.416 -2.857 -0.013
ZXA HABB H H 0.000 -7.430 -3.030 -0.268
ZXA HABA H H 0.000 -5.806 -3.587 -0.479
ZXA HAB H H 0.000 -6.302 -2.920 1.038
ZXA NAI N NH1 0.000 -4.596 -1.223 -0.136
ZXA HNAI H H 0.000 -4.015 -1.876 0.371
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
ZXA OAC n/a CAJ START
ZXA CAJ OAC NAH .
ZXA CAA CAJ HAA .
ZXA HAAB CAA . .
ZXA HAAA CAA . .
ZXA HAA CAA . .
ZXA NAH CAJ CAG .
ZXA HNAH NAH . .
ZXA CAG NAH CAL .
ZXA HAG CAG . .
ZXA HAGA CAG . .
ZXA CAL CAG CAN .
ZXA HAL CAL . .
ZXA CAN CAL CAO .
ZXA HAN CAN . .
ZXA OAE CAN HOAE .
ZXA HOAE OAE . .
ZXA CAO CAN CAM .
ZXA HAO CAO . .
ZXA OAF CAO HOAF .
ZXA HOAF OAF . .
ZXA CAM CAO CAK .
ZXA HAM CAM . .
ZXA OAD CAM HOAD .
ZXA HOAD OAD . .
ZXA CAK CAM NAI .
ZXA HAK CAK . .
ZXA CAB CAK HAB .
ZXA HABB CAB . .
ZXA HABA CAB . .
ZXA HAB CAB . .
ZXA NAI CAK HNAI .
ZXA HNAI NAI . END
ZXA CAL NAI . 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
ZXA CAA CAJ single 1.500 0.020
ZXA CAJ OAC double 1.220 0.020
ZXA NAH CAJ single 1.330 0.020
ZXA CAG NAH single 1.450 0.020
ZXA CAL CAG single 1.524 0.020
ZXA CAL NAI single 1.450 0.020
ZXA CAN CAL single 1.524 0.020
ZXA NAI CAK single 1.450 0.020
ZXA CAB CAK single 1.524 0.020
ZXA CAK CAM single 1.524 0.020
ZXA OAD CAM single 1.432 0.020
ZXA CAM CAO single 1.524 0.020
ZXA OAF CAO single 1.432 0.020
ZXA CAO CAN single 1.524 0.020
ZXA OAE CAN single 1.432 0.020
ZXA HAA CAA single 1.059 0.020
ZXA HAAA CAA single 1.059 0.020
ZXA HAAB CAA single 1.059 0.020
ZXA HNAH NAH single 1.010 0.020
ZXA HAG CAG single 1.092 0.020
ZXA HAGA CAG single 1.092 0.020
ZXA HAL CAL single 1.099 0.020
ZXA HNAI NAI single 1.010 0.020
ZXA HAK CAK single 1.099 0.020
ZXA HAB CAB single 1.059 0.020
ZXA HABA CAB single 1.059 0.020
ZXA HABB CAB single 1.059 0.020
ZXA HAM CAM single 1.099 0.020
ZXA HOAD OAD single 0.967 0.020
ZXA HAO CAO single 1.099 0.020
ZXA HOAF OAF single 0.967 0.020
ZXA HAN CAN single 1.099 0.020
ZXA HOAE OAE 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
ZXA OAC CAJ CAA 123.000 3.000
ZXA OAC CAJ NAH 123.000 3.000
ZXA CAA CAJ NAH 116.500 3.000
ZXA CAJ CAA HAAB 109.470 3.000
ZXA CAJ CAA HAAA 109.470 3.000
ZXA CAJ CAA HAA 109.470 3.000
ZXA HAAB CAA HAAA 109.470 3.000
ZXA HAAB CAA HAA 109.470 3.000
ZXA HAAA CAA HAA 109.470 3.000
ZXA CAJ NAH HNAH 120.000 3.000
ZXA CAJ NAH CAG 121.500 3.000
ZXA HNAH NAH CAG 118.500 3.000
ZXA NAH CAG HAG 109.470 3.000
ZXA NAH CAG HAGA 109.470 3.000
ZXA NAH CAG CAL 110.000 3.000
ZXA HAG CAG HAGA 107.900 3.000
ZXA HAG CAG CAL 109.470 3.000
ZXA HAGA CAG CAL 109.470 3.000
ZXA CAG CAL HAL 108.340 3.000
ZXA CAG CAL CAN 111.000 3.000
ZXA CAG CAL NAI 110.000 3.000
ZXA HAL CAL CAN 108.340 3.000
ZXA HAL CAL NAI 108.550 3.000
ZXA CAN CAL NAI 110.000 3.000
ZXA CAL CAN HAN 108.340 3.000
ZXA CAL CAN OAE 109.470 3.000
ZXA CAL CAN CAO 111.000 3.000
ZXA HAN CAN OAE 109.470 3.000
ZXA HAN CAN CAO 108.340 3.000
ZXA OAE CAN CAO 109.470 3.000
ZXA CAN OAE HOAE 109.470 3.000
ZXA CAN CAO HAO 108.340 3.000
ZXA CAN CAO OAF 109.470 3.000
ZXA CAN CAO CAM 111.000 3.000
ZXA HAO CAO OAF 109.470 3.000
ZXA HAO CAO CAM 108.340 3.000
ZXA OAF CAO CAM 109.470 3.000
ZXA CAO OAF HOAF 109.470 3.000
ZXA CAO CAM HAM 108.340 3.000
ZXA CAO CAM OAD 109.470 3.000
ZXA CAO CAM CAK 111.000 3.000
ZXA HAM CAM OAD 109.470 3.000
ZXA HAM CAM CAK 108.340 3.000
ZXA OAD CAM CAK 109.470 3.000
ZXA CAM OAD HOAD 109.470 3.000
ZXA CAM CAK HAK 108.340 3.000
ZXA CAM CAK CAB 111.000 3.000
ZXA CAM CAK NAI 110.000 3.000
ZXA HAK CAK CAB 108.340 3.000
ZXA HAK CAK NAI 108.550 3.000
ZXA CAB CAK NAI 110.000 3.000
ZXA CAK CAB HABB 109.470 3.000
ZXA CAK CAB HABA 109.470 3.000
ZXA CAK CAB HAB 109.470 3.000
ZXA HABB CAB HABA 109.470 3.000
ZXA HABB CAB HAB 109.470 3.000
ZXA HABA CAB HAB 109.470 3.000
ZXA CAK NAI HNAI 118.500 3.000
ZXA CAK NAI CAL 120.000 3.000
ZXA HNAI NAI CAL 118.500 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
ZXA var_1 OAC CAJ CAA HAA 89.975 20.000 1
ZXA CONST_1 OAC CAJ NAH CAG 0.000 0.000 0
ZXA var_2 CAJ NAH CAG CAL 179.978 20.000 3
ZXA var_3 NAH CAG CAL CAN 175.051 20.000 3
ZXA var_4 CAG CAL NAI CAK 180.000 20.000 3
ZXA var_5 CAG CAL CAN CAO 180.000 20.000 3
ZXA var_6 CAL CAN OAE HOAE 179.992 20.000 1
ZXA var_7 CAL CAN CAO CAM 60.000 20.000 3
ZXA var_8 CAN CAO OAF HOAF -179.656 20.000 1
ZXA var_9 CAN CAO CAM CAK -60.000 20.000 3
ZXA var_10 CAO CAM OAD HOAD 60.158 20.000 1
ZXA var_11 CAO CAM CAK NAI 60.000 20.000 3
ZXA var_12 CAM CAK CAB HAB -60.076 20.000 3
ZXA var_13 CAM CAK NAI CAL -60.000 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
ZXA chir_01 CAL CAG NAI CAN negativ
ZXA chir_02 CAK NAI CAB CAM negativ
ZXA chir_03 CAM CAK OAD CAO negativ
ZXA chir_04 CAO CAM OAF CAN negativ
ZXA chir_05 CAN CAL CAO OAE 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
ZXA plan-1 CAJ 0.020
ZXA plan-1 CAA 0.020
ZXA plan-1 OAC 0.020
ZXA plan-1 NAH 0.020
ZXA plan-1 HNAH 0.020
ZXA plan-2 NAH 0.020
ZXA plan-2 CAJ 0.020
ZXA plan-2 CAG 0.020
ZXA plan-2 HNAH 0.020
ZXA plan-3 NAI 0.020
ZXA plan-3 CAL 0.020
ZXA plan-3 CAK 0.020
ZXA plan-3 HNAI 0.020
# ------------------------------------------------------
|
