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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
ZYO ZYO '"(6S)-2-(3-chloro-4-fluorobenzyl)-8-' non-polymer 60 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZYO
#
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
ZYO CLAJ CL CL 0.000 0.000 0.000 0.000
ZYO CAW C CR6 0.000 -0.516 -0.415 1.577
ZYO CAU C CR6 0.000 0.405 -0.976 2.453
ZYO CAK C CR16 0.000 0.063 -1.348 3.747
ZYO HAK H H 0.000 0.797 -1.770 4.422
ZYO FAI F F 0.000 1.658 -1.115 2.012
ZYO CAM C CR16 0.000 -1.824 -0.203 1.951
ZYO HAM H H 0.000 -2.545 0.245 1.279
ZYO CAV C CR6 0.000 -2.169 -0.600 3.253
ZYO CAL C CR16 0.000 -1.252 -1.158 4.144
ZYO HAL H H 0.000 -1.566 -1.442 5.141
ZYO CAQ C CH2 0.000 -3.588 -0.380 3.690
ZYO HAQ H H 0.000 -3.987 0.490 3.165
ZYO HAQA H H 0.000 -3.600 -0.192 4.766
ZYO NH N NR6 0.000 -4.395 -1.533 3.394
ZYO CBA C CR6 0.000 -5.369 -1.473 2.401
ZYO OAE O O 0.000 -5.567 -0.447 1.749
ZYO CBB C CR56 0.000 -6.120 -2.608 2.164
ZYO CBC C CR56 0.000 -5.872 -3.751 2.909
ZYO NI N NR5 0.000 -6.750 -4.734 2.467
ZYO CBD C CH1 0.000 -6.961 -6.098 2.964
ZYO HBD H H 0.000 -6.031 -6.503 3.386
ZYO CAR C CH2 0.000 -7.501 -7.013 1.896
ZYO HARA H H 0.000 -7.856 -7.936 2.361
ZYO HAR H H 0.000 -6.704 -7.248 1.188
ZYO CAB C CH3 0.000 -8.033 -5.951 4.060
ZYO HABB H H 0.000 -7.678 -5.306 4.822
ZYO HABA H H 0.000 -8.918 -5.545 3.641
ZYO HAB H H 0.000 -8.249 -6.902 4.477
ZYO CAY C CR6 0.000 -4.879 -3.704 3.884
ZYO NAS N NRD6 0.000 -4.201 -2.554 4.052
ZYO NG N NT 0.000 -4.516 -4.726 4.681
ZYO CAP C CH2 0.000 -4.634 -4.753 6.136
ZYO HAP H H 0.000 -5.543 -5.256 6.473
ZYO HAPA H H 0.000 -4.587 -3.756 6.578
ZYO CAO C CH2 0.000 -3.405 -5.567 6.572
ZYO HAOA H H 0.000 -3.503 -5.923 7.600
ZYO HAO H H 0.000 -2.485 -4.987 6.476
ZYO SBJ S ST 0.000 -3.547 -5.976 4.285
ZYO OAF O OS 0.000 -4.174 -6.781 3.215
ZYO OAG O OS 0.000 -2.134 -5.543 4.010
ZYO NE N NT 0.000 -3.360 -6.730 5.645
ZYO CAC C CH3 0.000 -4.456 -7.701 5.852
ZYO HACB H H 0.000 -4.054 -8.678 5.937
ZYO HACA H H 0.000 -4.981 -7.459 6.739
ZYO HAC H H 0.000 -5.122 -7.666 5.028
ZYO CAX C CR5 0.000 -7.149 -2.872 1.278
ZYO OAH O OH1 0.000 -7.646 -1.950 0.378
ZYO HOAH H H 0.000 -7.263 -1.079 0.366
ZYO CAZ C CR5 0.000 -7.552 -4.200 1.430
ZYO CAT C C 0.000 -8.564 -4.975 0.861
ZYO OAD O O 0.000 -9.506 -4.438 0.261
ZYO NF N N 0.000 -8.625 -6.352 1.180
ZYO CAN C CH2 0.000 -9.748 -7.203 0.683
ZYO HAN H H 0.000 -9.331 -8.120 0.262
ZYO HANA H H 0.000 -10.281 -6.655 -0.097
ZYO CAA C CH3 0.000 -10.720 -7.555 1.818
ZYO HAAB H H 0.000 -10.205 -8.087 2.578
ZYO HAAA H H 0.000 -11.127 -6.666 2.229
ZYO HAA H H 0.000 -11.507 -8.158 1.442
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
ZYO CLAJ n/a CAW START
ZYO CAW CLAJ CAM .
ZYO CAU CAW FAI .
ZYO CAK CAU HAK .
ZYO HAK CAK . .
ZYO FAI CAU . .
ZYO CAM CAW CAV .
ZYO HAM CAM . .
ZYO CAV CAM CAQ .
ZYO CAL CAV HAL .
ZYO HAL CAL . .
ZYO CAQ CAV NH .
ZYO HAQ CAQ . .
ZYO HAQA CAQ . .
ZYO NH CAQ CBA .
ZYO CBA NH CBB .
ZYO OAE CBA . .
ZYO CBB CBA CAX .
ZYO CBC CBB CAY .
ZYO NI CBC CBD .
ZYO CBD NI CAB .
ZYO HBD CBD . .
ZYO CAR CBD HAR .
ZYO HARA CAR . .
ZYO HAR CAR . .
ZYO CAB CBD HAB .
ZYO HABB CAB . .
ZYO HABA CAB . .
ZYO HAB CAB . .
ZYO CAY CBC NG .
ZYO NAS CAY . .
ZYO NG CAY SBJ .
ZYO CAP NG CAO .
ZYO HAP CAP . .
ZYO HAPA CAP . .
ZYO CAO CAP HAO .
ZYO HAOA CAO . .
ZYO HAO CAO . .
ZYO SBJ NG NE .
ZYO OAF SBJ . .
ZYO OAG SBJ . .
ZYO NE SBJ CAC .
ZYO CAC NE HAC .
ZYO HACB CAC . .
ZYO HACA CAC . .
ZYO HAC CAC . .
ZYO CAX CBB CAZ .
ZYO OAH CAX HOAH .
ZYO HOAH OAH . .
ZYO CAZ CAX CAT .
ZYO CAT CAZ NF .
ZYO OAD CAT . .
ZYO NF CAT CAN .
ZYO CAN NF CAA .
ZYO HAN CAN . .
ZYO HANA CAN . .
ZYO CAA CAN HAA .
ZYO HAAB CAA . .
ZYO HAAA CAA . .
ZYO HAA CAA . END
ZYO NE CAO . ADD
ZYO NF CAR . ADD
ZYO NH NAS . ADD
ZYO NI CAZ . ADD
ZYO CAK CAL . 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
ZYO CAC NE single 1.469 0.020
ZYO NE CAO single 1.469 0.020
ZYO NE SBJ single 1.610 0.020
ZYO CAN NF single 1.455 0.020
ZYO NF CAR single 1.455 0.020
ZYO NF CAT single 1.330 0.020
ZYO CAP NG single 1.469 0.020
ZYO NG CAY single 1.405 0.020
ZYO SBJ NG single 1.610 0.020
ZYO NH CAQ single 1.465 0.020
ZYO NH NAS single 1.400 0.020
ZYO CBA NH single 1.410 0.020
ZYO NI CAZ single 1.337 0.020
ZYO NI CBC single 1.337 0.020
ZYO CBD NI single 1.485 0.020
ZYO CAA CAN single 1.513 0.020
ZYO CAB CBD single 1.524 0.020
ZYO OAD CAT double 1.220 0.020
ZYO OAE CBA double 1.250 0.020
ZYO OAF SBJ double 1.436 0.020
ZYO OAG SBJ double 1.436 0.020
ZYO OAH CAX single 1.480 0.020
ZYO FAI CAU single 1.345 0.020
ZYO CAW CLAJ single 1.795 0.020
ZYO CAK CAL double 1.390 0.020
ZYO CAK CAU single 1.390 0.020
ZYO CAL CAV single 1.390 0.020
ZYO CAV CAM double 1.390 0.020
ZYO CAM CAW single 1.390 0.020
ZYO CAO CAP single 1.524 0.020
ZYO CAQ CAV single 1.511 0.020
ZYO CAR CBD single 1.524 0.020
ZYO NAS CAY double 1.350 0.020
ZYO CAT CAZ single 1.490 0.020
ZYO CAU CAW double 1.487 0.020
ZYO CAZ CAX double 1.490 0.020
ZYO CAX CBB single 1.490 0.020
ZYO CAY CBC single 1.490 0.020
ZYO CBB CBA single 1.490 0.020
ZYO CBC CBB double 1.490 0.020
ZYO HAA CAA single 1.059 0.020
ZYO HAAA CAA single 1.059 0.020
ZYO HAAB CAA single 1.059 0.020
ZYO HAB CAB single 1.059 0.020
ZYO HABA CAB single 1.059 0.020
ZYO HABB CAB single 1.059 0.020
ZYO HAC CAC single 1.059 0.020
ZYO HACA CAC single 1.059 0.020
ZYO HACB CAC single 1.059 0.020
ZYO HOAH OAH single 0.967 0.020
ZYO HAK CAK single 1.083 0.020
ZYO HAL CAL single 1.083 0.020
ZYO HAM CAM single 1.083 0.020
ZYO HAN CAN single 1.092 0.020
ZYO HANA CAN single 1.092 0.020
ZYO HAO CAO single 1.092 0.020
ZYO HAOA CAO single 1.092 0.020
ZYO HAP CAP single 1.092 0.020
ZYO HAPA CAP single 1.092 0.020
ZYO HAQ CAQ single 1.092 0.020
ZYO HAQA CAQ single 1.092 0.020
ZYO HAR CAR single 1.092 0.020
ZYO HARA CAR single 1.092 0.020
ZYO HBD CBD single 1.099 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
ZYO CLAJ CAW CAU 120.000 3.000
ZYO CLAJ CAW CAM 120.000 3.000
ZYO CAU CAW CAM 120.000 3.000
ZYO CAW CAU CAK 120.000 3.000
ZYO CAW CAU FAI 120.000 3.000
ZYO CAK CAU FAI 120.000 3.000
ZYO CAU CAK HAK 120.000 3.000
ZYO CAU CAK CAL 120.000 3.000
ZYO HAK CAK CAL 120.000 3.000
ZYO CAW CAM HAM 120.000 3.000
ZYO CAW CAM CAV 120.000 3.000
ZYO HAM CAM CAV 120.000 3.000
ZYO CAM CAV CAL 120.000 3.000
ZYO CAM CAV CAQ 120.000 3.000
ZYO CAL CAV CAQ 120.000 3.000
ZYO CAV CAL HAL 120.000 3.000
ZYO CAV CAL CAK 120.000 3.000
ZYO HAL CAL CAK 120.000 3.000
ZYO CAV CAQ HAQ 109.470 3.000
ZYO CAV CAQ HAQA 109.470 3.000
ZYO CAV CAQ NH 109.500 3.000
ZYO HAQ CAQ HAQA 107.900 3.000
ZYO HAQ CAQ NH 109.470 3.000
ZYO HAQA CAQ NH 109.470 3.000
ZYO CAQ NH CBA 120.000 3.000
ZYO CAQ NH NAS 120.000 3.000
ZYO CBA NH NAS 120.000 3.000
ZYO NH CBA OAE 120.000 3.000
ZYO NH CBA CBB 120.000 3.000
ZYO OAE CBA CBB 120.000 3.000
ZYO CBA CBB CBC 120.000 3.000
ZYO CBA CBB CAX 132.000 3.000
ZYO CBC CBB CAX 108.000 3.000
ZYO CBB CBC NI 108.000 3.000
ZYO CBB CBC CAY 120.000 3.000
ZYO NI CBC CAY 120.000 3.000
ZYO CBC NI CBD 126.000 3.000
ZYO CBC NI CAZ 108.000 3.000
ZYO CBD NI CAZ 126.000 3.000
ZYO NI CBD HBD 109.470 3.000
ZYO NI CBD CAR 109.470 3.000
ZYO NI CBD CAB 109.500 3.000
ZYO HBD CBD CAR 108.340 3.000
ZYO HBD CBD CAB 108.340 3.000
ZYO CAR CBD CAB 111.000 3.000
ZYO CBD CAR HARA 109.470 3.000
ZYO CBD CAR HAR 109.470 3.000
ZYO CBD CAR NF 105.000 3.000
ZYO HARA CAR HAR 107.900 3.000
ZYO HARA CAR NF 109.470 3.000
ZYO HAR CAR NF 109.470 3.000
ZYO CBD CAB HABB 109.470 3.000
ZYO CBD CAB HABA 109.470 3.000
ZYO CBD CAB HAB 109.470 3.000
ZYO HABB CAB HABA 109.470 3.000
ZYO HABB CAB HAB 109.470 3.000
ZYO HABA CAB HAB 109.470 3.000
ZYO CBC CAY NAS 120.000 3.000
ZYO CBC CAY NG 120.000 3.000
ZYO NAS CAY NG 120.000 3.000
ZYO CAY NAS NH 120.000 3.000
ZYO CAY NG CAP 109.500 3.000
ZYO CAY NG SBJ 109.500 3.000
ZYO CAP NG SBJ 109.500 3.000
ZYO NG CAP HAP 109.470 3.000
ZYO NG CAP HAPA 109.470 3.000
ZYO NG CAP CAO 109.470 3.000
ZYO HAP CAP HAPA 107.900 3.000
ZYO HAP CAP CAO 109.470 3.000
ZYO HAPA CAP CAO 109.470 3.000
ZYO CAP CAO HAOA 109.470 3.000
ZYO CAP CAO HAO 109.470 3.000
ZYO CAP CAO NE 109.470 3.000
ZYO HAOA CAO HAO 107.900 3.000
ZYO HAOA CAO NE 109.470 3.000
ZYO HAO CAO NE 109.470 3.000
ZYO NG SBJ OAF 109.500 3.000
ZYO NG SBJ OAG 109.500 3.000
ZYO NG SBJ NE 109.500 3.000
ZYO OAF SBJ OAG 109.500 3.000
ZYO OAF SBJ NE 109.500 3.000
ZYO OAG SBJ NE 109.500 3.000
ZYO SBJ NE CAC 109.500 3.000
ZYO SBJ NE CAO 109.500 3.000
ZYO CAC NE CAO 109.470 3.000
ZYO NE CAC HACB 109.470 3.000
ZYO NE CAC HACA 109.470 3.000
ZYO NE CAC HAC 109.470 3.000
ZYO HACB CAC HACA 109.470 3.000
ZYO HACB CAC HAC 109.470 3.000
ZYO HACA CAC HAC 109.470 3.000
ZYO CBB CAX OAH 108.000 3.000
ZYO CBB CAX CAZ 108.000 3.000
ZYO OAH CAX CAZ 108.000 3.000
ZYO CAX OAH HOAH 120.000 3.000
ZYO CAX CAZ CAT 117.000 3.000
ZYO CAX CAZ NI 108.000 3.000
ZYO CAT CAZ NI 126.000 3.000
ZYO CAZ CAT OAD 120.500 3.000
ZYO CAZ CAT NF 120.000 3.000
ZYO OAD CAT NF 123.000 3.000
ZYO CAT NF CAN 127.000 3.000
ZYO CAT NF CAR 127.000 3.000
ZYO CAN NF CAR 120.000 3.000
ZYO NF CAN HAN 109.470 3.000
ZYO NF CAN HANA 109.470 3.000
ZYO NF CAN CAA 109.500 3.000
ZYO HAN CAN HANA 107.900 3.000
ZYO HAN CAN CAA 109.470 3.000
ZYO HANA CAN CAA 109.470 3.000
ZYO CAN CAA HAAB 109.470 3.000
ZYO CAN CAA HAAA 109.470 3.000
ZYO CAN CAA HAA 109.470 3.000
ZYO HAAB CAA HAAA 109.470 3.000
ZYO HAAB CAA HAA 109.470 3.000
ZYO 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
ZYO CONST_1 CLAJ CAW CAU FAI 0.000 0.000 0
ZYO CONST_2 CAW CAU CAK CAL 0.000 0.000 0
ZYO CONST_3 CAU CAK CAL CAV 0.000 0.000 0
ZYO CONST_4 CLAJ CAW CAM CAV 180.000 0.000 0
ZYO CONST_5 CAW CAM CAV CAQ 180.000 0.000 0
ZYO CONST_6 CAM CAV CAL CAK 0.000 0.000 0
ZYO var_1 CAM CAV CAQ NH 90.741 20.000 2
ZYO var_2 CAV CAQ NH CBA -110.396 20.000 1
ZYO CONST_7 CAQ NH NAS CAY 180.000 0.000 0
ZYO CONST_8 CAQ NH CBA CBB 180.000 0.000 0
ZYO CONST_9 NH CBA CBB CAX 180.000 0.000 0
ZYO CONST_10 CBA CBB CBC CAY 0.000 0.000 0
ZYO CONST_11 CBB CBC NI CBD 180.000 0.000 0
ZYO CONST_12 CBC NI CAZ CAX 0.000 0.000 0
ZYO var_3 CBC NI CBD CAB 90.000 20.000 1
ZYO var_4 NI CBD CAR NF -60.000 20.000 3
ZYO var_5 NI CBD CAB HAB -179.990 20.000 3
ZYO CONST_13 CBB CBC CAY NG 180.000 0.000 0
ZYO CONST_14 CBC CAY NAS NH 0.000 0.000 0
ZYO var_6 CBC CAY NG SBJ 79.329 20.000 1
ZYO var_7 CAY NG CAP CAO -150.000 20.000 1
ZYO var_8 NG CAP CAO NE -30.000 20.000 3
ZYO var_9 CAY NG SBJ NE 180.000 20.000 1
ZYO var_10 NG SBJ NE CAC 90.000 20.000 1
ZYO var_11 SBJ NE CAO CAP 60.000 20.000 1
ZYO var_12 SBJ NE CAC HAC 0.017 20.000 1
ZYO CONST_15 CBA CBB CAX CAZ 180.000 0.000 0
ZYO var_13 CBB CAX OAH HOAH -0.187 20.000 1
ZYO CONST_16 CBB CAX CAZ CAT 180.000 0.000 0
ZYO var_14 CAX CAZ CAT NF 180.000 20.000 1
ZYO CONST_17 CAZ CAT NF CAN 180.000 0.000 0
ZYO var_15 CAT NF CAR CBD 30.000 20.000 1
ZYO var_16 CAT NF CAN CAA -106.873 20.000 1
ZYO var_17 NF CAN CAA HAA 179.999 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
ZYO chir_01 NE CAC CAO SBJ positiv
ZYO chir_02 NG CAP CAY SBJ negativ
ZYO chir_03 CBD NI CAB CAR negativ
ZYO chir_04 SBJ NE NG OAF 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
ZYO plan-1 NF 0.020
ZYO plan-1 CAN 0.020
ZYO plan-1 CAR 0.020
ZYO plan-1 CAT 0.020
ZYO plan-2 NH 0.020
ZYO plan-2 CAQ 0.020
ZYO plan-2 NAS 0.020
ZYO plan-2 CBA 0.020
ZYO plan-2 CAY 0.020
ZYO plan-2 NG 0.020
ZYO plan-2 CBC 0.020
ZYO plan-2 OAE 0.020
ZYO plan-2 CBB 0.020
ZYO plan-2 CAX 0.020
ZYO plan-2 NI 0.020
ZYO plan-2 CAZ 0.020
ZYO plan-2 CBD 0.020
ZYO plan-2 OAH 0.020
ZYO plan-2 CAT 0.020
ZYO plan-3 CAK 0.020
ZYO plan-3 CAL 0.020
ZYO plan-3 CAU 0.020
ZYO plan-3 HAK 0.020
ZYO plan-3 CAM 0.020
ZYO plan-3 CAV 0.020
ZYO plan-3 CAW 0.020
ZYO plan-3 HAL 0.020
ZYO plan-3 HAM 0.020
ZYO plan-3 FAI 0.020
ZYO plan-3 CAQ 0.020
ZYO plan-3 CLAJ 0.020
ZYO plan-4 CAT 0.020
ZYO plan-4 NF 0.020
ZYO plan-4 OAD 0.020
ZYO plan-4 CAZ 0.020
# ------------------------------------------------------
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