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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
DYY DYY '1-[(2,6-difluorophenyl)sulfonyl]-4-(' non-polymer 48 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DYY
#
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
DYY FBC F F 0.000 0.000 0.000 0.000
DYY CAR C CR6 0.000 -0.534 -0.922 0.830
DYY CAQ C CR16 0.000 -0.460 -2.268 0.510
DYY HAQ H H 0.000 0.031 -2.580 -0.404
DYY CAP C CR16 0.000 -1.011 -3.212 1.354
DYY HAP H H 0.000 -0.955 -4.263 1.101
DYY CAC C CR16 0.000 -1.633 -2.815 2.524
DYY HAC H H 0.000 -2.066 -3.556 3.185
DYY CAD C CR6 0.000 -1.703 -1.471 2.850
DYY FAA F F 0.000 -2.312 -1.084 3.992
DYY CAE C CR6 0.000 -1.152 -0.524 2.003
DYY SAF S ST 0.000 -1.241 1.186 2.416
DYY OAS O OS 0.000 -0.179 1.823 1.719
DYY OAB O OS 0.000 -1.393 1.250 3.827
DYY NAG N N 0.000 -2.646 1.774 1.766
DYY CAT C CH2 0.000 -2.668 2.335 0.408
DYY HAT H H 0.000 -1.691 2.205 -0.063
DYY HATA H H 0.000 -2.912 3.398 0.450
DYY CAU C CH2 0.000 -3.734 1.596 -0.410
DYY HAUA H H 0.000 -3.404 0.574 -0.611
DYY HAU H H 0.000 -3.902 2.116 -1.355
DYY CAH C CH2 0.000 -3.891 1.751 2.538
DYY HAH H H 0.000 -4.225 2.772 2.735
DYY HAHA H H 0.000 -3.730 1.233 3.486
DYY CAI C CH2 0.000 -4.959 1.010 1.724
DYY HAI H H 0.000 -5.938 1.141 2.189
DYY HAIA H H 0.000 -4.719 -0.055 1.679
DYY NAV N N 0.000 -4.982 1.566 0.364
DYY SAW S ST 0.000 -6.390 2.154 -0.283
DYY OBD O OS 0.000 -6.010 3.081 -1.290
DYY OAJ O OS 0.000 -7.223 2.497 0.815
DYY CAX C CR6 0.000 -7.182 0.816 -1.110
DYY CAY C CR16 0.000 -8.074 0.012 -0.426
DYY HAY H H 0.000 -8.280 0.202 0.620
DYY CAK C CR16 0.000 -6.916 0.575 -2.445
DYY HAK H H 0.000 -6.215 1.206 -2.978
DYY CAL C CR16 0.000 -7.542 -0.468 -3.101
DYY HAL H H 0.000 -7.333 -0.653 -4.147
DYY CAM C CR6 0.000 -8.439 -1.278 -2.419
DYY CAZ C CR6 0.000 -8.704 -1.038 -1.076
DYY OAN O O2 0.000 -9.050 -2.300 -3.079
DYY CAO C CH2 0.000 -9.650 -3.317 -2.271
DYY HAO H H 0.000 -8.877 -3.944 -1.823
DYY HAOA H H 0.000 -10.311 -3.937 -2.881
DYY CBB C CH2 0.000 -10.464 -2.635 -1.163
DYY HBBA H H 0.000 -10.927 -3.388 -0.522
DYY HBB H H 0.000 -11.240 -2.005 -1.602
DYY OBA O O2 0.000 -9.573 -1.827 -0.387
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
DYY FBC n/a CAR START
DYY CAR FBC CAE .
DYY CAQ CAR CAP .
DYY HAQ CAQ . .
DYY CAP CAQ CAC .
DYY HAP CAP . .
DYY CAC CAP CAD .
DYY HAC CAC . .
DYY CAD CAC FAA .
DYY FAA CAD . .
DYY CAE CAR SAF .
DYY SAF CAE NAG .
DYY OAS SAF . .
DYY OAB SAF . .
DYY NAG SAF CAH .
DYY CAT NAG CAU .
DYY HAT CAT . .
DYY HATA CAT . .
DYY CAU CAT HAU .
DYY HAUA CAU . .
DYY HAU CAU . .
DYY CAH NAG CAI .
DYY HAH CAH . .
DYY HAHA CAH . .
DYY CAI CAH NAV .
DYY HAI CAI . .
DYY HAIA CAI . .
DYY NAV CAI SAW .
DYY SAW NAV CAX .
DYY OBD SAW . .
DYY OAJ SAW . .
DYY CAX SAW CAK .
DYY CAY CAX HAY .
DYY HAY CAY . .
DYY CAK CAX CAL .
DYY HAK CAK . .
DYY CAL CAK CAM .
DYY HAL CAL . .
DYY CAM CAL OAN .
DYY CAZ CAM . .
DYY OAN CAM CAO .
DYY CAO OAN CBB .
DYY HAO CAO . .
DYY HAOA CAO . .
DYY CBB CAO OBA .
DYY HBBA CBB . .
DYY HBB CBB . .
DYY OBA CBB . END
DYY CAY CAZ . ADD
DYY CAZ OBA . ADD
DYY NAV CAU . ADD
DYY CAE CAD . 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
DYY CAY CAZ double 1.390 0.020
DYY CAY CAX single 1.390 0.020
DYY HAY CAY single 1.083 0.020
DYY CAZ OBA single 1.370 0.020
DYY CAZ CAM single 1.487 0.020
DYY OBA CBB single 1.426 0.020
DYY CBB CAO single 1.524 0.020
DYY HBB CBB single 1.092 0.020
DYY HBBA CBB single 1.092 0.020
DYY CAO OAN single 1.426 0.020
DYY HAO CAO single 1.092 0.020
DYY HAOA CAO single 1.092 0.020
DYY OAN CAM single 1.370 0.020
DYY CAM CAL double 1.390 0.020
DYY CAL CAK single 1.390 0.020
DYY HAL CAL single 1.083 0.020
DYY CAK CAX double 1.390 0.020
DYY HAK CAK single 1.083 0.020
DYY CAX SAW single 1.595 0.020
DYY SAW NAV single 1.520 0.020
DYY OBD SAW double 1.436 0.020
DYY OAJ SAW double 1.436 0.020
DYY NAV CAI single 1.455 0.020
DYY NAV CAU single 1.455 0.020
DYY CAU CAT single 1.524 0.020
DYY HAU CAU single 1.092 0.020
DYY HAUA CAU single 1.092 0.020
DYY CAT NAG single 1.455 0.020
DYY HAT CAT single 1.092 0.020
DYY HATA CAT single 1.092 0.020
DYY CAI CAH single 1.524 0.020
DYY HAI CAI single 1.092 0.020
DYY HAIA CAI single 1.092 0.020
DYY CAH NAG single 1.455 0.020
DYY HAH CAH single 1.092 0.020
DYY HAHA CAH single 1.092 0.020
DYY NAG SAF single 1.520 0.020
DYY OAB SAF double 1.436 0.020
DYY OAS SAF double 1.436 0.020
DYY SAF CAE single 1.595 0.020
DYY CAE CAD double 1.487 0.020
DYY CAE CAR single 1.487 0.020
DYY FAA CAD single 1.345 0.020
DYY CAD CAC single 1.390 0.020
DYY CAC CAP double 1.390 0.020
DYY HAC CAC single 1.083 0.020
DYY CAP CAQ single 1.390 0.020
DYY HAP CAP single 1.083 0.020
DYY CAQ CAR double 1.390 0.020
DYY HAQ CAQ single 1.083 0.020
DYY CAR FBC single 1.345 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
DYY FBC CAR CAQ 120.000 3.000
DYY FBC CAR CAE 120.000 3.000
DYY CAQ CAR CAE 120.000 3.000
DYY CAR CAQ HAQ 120.000 3.000
DYY CAR CAQ CAP 120.000 3.000
DYY HAQ CAQ CAP 120.000 3.000
DYY CAQ CAP HAP 120.000 3.000
DYY CAQ CAP CAC 120.000 3.000
DYY HAP CAP CAC 120.000 3.000
DYY CAP CAC HAC 120.000 3.000
DYY CAP CAC CAD 120.000 3.000
DYY HAC CAC CAD 120.000 3.000
DYY CAC CAD FAA 120.000 3.000
DYY CAC CAD CAE 120.000 3.000
DYY FAA CAD CAE 120.000 3.000
DYY CAR CAE SAF 120.000 3.000
DYY CAR CAE CAD 120.000 3.000
DYY SAF CAE CAD 120.000 3.000
DYY CAE SAF OAS 109.500 3.000
DYY CAE SAF OAB 109.500 3.000
DYY CAE SAF NAG 109.500 3.000
DYY OAS SAF OAB 109.500 3.000
DYY OAS SAF NAG 109.500 3.000
DYY OAB SAF NAG 109.500 3.000
DYY SAF NAG CAT 120.000 3.000
DYY SAF NAG CAH 120.000 3.000
DYY CAT NAG CAH 120.000 3.000
DYY NAG CAT HAT 109.470 3.000
DYY NAG CAT HATA 109.470 3.000
DYY NAG CAT CAU 105.000 3.000
DYY HAT CAT HATA 107.900 3.000
DYY HAT CAT CAU 109.470 3.000
DYY HATA CAT CAU 109.470 3.000
DYY CAT CAU HAUA 109.470 3.000
DYY CAT CAU HAU 109.470 3.000
DYY CAT CAU NAV 105.000 3.000
DYY HAUA CAU HAU 107.900 3.000
DYY HAUA CAU NAV 109.470 3.000
DYY HAU CAU NAV 109.470 3.000
DYY NAG CAH HAH 109.470 3.000
DYY NAG CAH HAHA 109.470 3.000
DYY NAG CAH CAI 105.000 3.000
DYY HAH CAH HAHA 107.900 3.000
DYY HAH CAH CAI 109.470 3.000
DYY HAHA CAH CAI 109.470 3.000
DYY CAH CAI HAI 109.470 3.000
DYY CAH CAI HAIA 109.470 3.000
DYY CAH CAI NAV 105.000 3.000
DYY HAI CAI HAIA 107.900 3.000
DYY HAI CAI NAV 109.470 3.000
DYY HAIA CAI NAV 109.470 3.000
DYY CAI NAV SAW 120.000 3.000
DYY CAI NAV CAU 120.000 3.000
DYY SAW NAV CAU 120.000 3.000
DYY NAV SAW OBD 109.500 3.000
DYY NAV SAW OAJ 109.500 3.000
DYY NAV SAW CAX 109.500 3.000
DYY OBD SAW OAJ 109.500 3.000
DYY OBD SAW CAX 109.500 3.000
DYY OAJ SAW CAX 109.500 3.000
DYY SAW CAX CAY 120.000 3.000
DYY SAW CAX CAK 120.000 3.000
DYY CAY CAX CAK 120.000 3.000
DYY CAX CAY HAY 120.000 3.000
DYY CAX CAY CAZ 120.000 3.000
DYY HAY CAY CAZ 120.000 3.000
DYY CAX CAK HAK 120.000 3.000
DYY CAX CAK CAL 120.000 3.000
DYY HAK CAK CAL 120.000 3.000
DYY CAK CAL HAL 120.000 3.000
DYY CAK CAL CAM 120.000 3.000
DYY HAL CAL CAM 120.000 3.000
DYY CAL CAM CAZ 120.000 3.000
DYY CAL CAM OAN 120.000 3.000
DYY CAZ CAM OAN 120.000 3.000
DYY CAM CAZ CAY 120.000 3.000
DYY CAM CAZ OBA 120.000 3.000
DYY CAY CAZ OBA 120.000 3.000
DYY CAM OAN CAO 120.000 3.000
DYY OAN CAO HAO 109.470 3.000
DYY OAN CAO HAOA 109.470 3.000
DYY OAN CAO CBB 109.470 3.000
DYY HAO CAO HAOA 107.900 3.000
DYY HAO CAO CBB 109.470 3.000
DYY HAOA CAO CBB 109.470 3.000
DYY CAO CBB HBBA 109.470 3.000
DYY CAO CBB HBB 109.470 3.000
DYY CAO CBB OBA 109.470 3.000
DYY HBBA CBB HBB 107.900 3.000
DYY HBBA CBB OBA 109.470 3.000
DYY HBB CBB OBA 109.470 3.000
DYY CBB OBA CAZ 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
DYY CONST_1 FBC CAR CAQ CAP 180.000 0.000 0
DYY CONST_2 CAR CAQ CAP CAC 0.000 0.000 0
DYY CONST_3 CAQ CAP CAC CAD 0.000 0.000 0
DYY CONST_4 CAP CAC CAD FAA 180.000 0.000 0
DYY CONST_5 FBC CAR CAE SAF 0.000 0.000 0
DYY CONST_6 CAR CAE CAD CAC 0.000 0.000 0
DYY var_1 CAR CAE SAF NAG 90.003 20.000 1
DYY var_2 CAE SAF NAG CAH 90.047 20.000 1
DYY var_3 SAF NAG CAT CAU 120.000 20.000 1
DYY var_4 NAG CAT CAU NAV 60.000 20.000 3
DYY var_5 SAF NAG CAH CAI -120.000 20.000 1
DYY var_6 NAG CAH CAI NAV -60.000 20.000 3
DYY var_7 CAH CAI NAV SAW -120.000 20.000 1
DYY var_8 CAI NAV CAU CAT -60.000 20.000 1
DYY var_9 CAI NAV SAW CAX -90.246 20.000 1
DYY var_10 NAV SAW CAX CAK -90.247 20.000 1
DYY CONST_7 SAW CAX CAY CAZ 180.000 0.000 0
DYY CONST_8 CAX CAY CAZ CAM 0.000 0.000 0
DYY CONST_9 SAW CAX CAK CAL 180.000 0.000 0
DYY CONST_10 CAX CAK CAL CAM 0.000 0.000 0
DYY CONST_11 CAK CAL CAM OAN 180.000 0.000 0
DYY CONST_12 CAL CAM CAZ CAY 0.000 0.000 0
DYY var_11 CAM CAZ OBA CBB -30.000 20.000 1
DYY var_12 CAL CAM OAN CAO 150.000 20.000 1
DYY var_13 CAM OAN CAO CBB 60.000 20.000 1
DYY var_14 OAN CAO CBB OBA -60.000 20.000 3
DYY var_15 CAO CBB OBA CAZ 60.000 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
DYY chir_01 SAW CAX OBD OAJ negativ
DYY chir_02 SAF NAG OAS OAB 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
DYY plan-1 CAY 0.020
DYY plan-1 CAZ 0.020
DYY plan-1 CAX 0.020
DYY plan-1 HAY 0.020
DYY plan-1 CAM 0.020
DYY plan-1 CAL 0.020
DYY plan-1 CAK 0.020
DYY plan-1 OBA 0.020
DYY plan-1 OAN 0.020
DYY plan-1 HAL 0.020
DYY plan-1 HAK 0.020
DYY plan-1 SAW 0.020
DYY plan-2 NAV 0.020
DYY plan-2 SAW 0.020
DYY plan-2 CAU 0.020
DYY plan-2 CAI 0.020
DYY plan-3 NAG 0.020
DYY plan-3 CAT 0.020
DYY plan-3 CAH 0.020
DYY plan-3 SAF 0.020
DYY plan-4 CAE 0.020
DYY plan-4 SAF 0.020
DYY plan-4 CAD 0.020
DYY plan-4 CAR 0.020
DYY plan-4 CAC 0.020
DYY plan-4 CAP 0.020
DYY plan-4 CAQ 0.020
DYY plan-4 FAA 0.020
DYY plan-4 HAC 0.020
DYY plan-4 HAP 0.020
DYY plan-4 HAQ 0.020
DYY plan-4 FBC 0.020
# ------------------------------------------------------
|
