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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
PJ2 PJ2 '(5Z,12Z,15S)-15-hydroxy-11-oxoprosta' non-polymer 53 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PJ2
#
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
PJ2 OAD O OC -0.500 0.000 0.000 0.000
PJ2 CAT C C 0.000 -0.808 -0.919 0.257
PJ2 OAB O OC -0.500 -0.489 -1.828 1.055
PJ2 CAR C CH2 0.000 -2.166 -0.933 -0.395
PJ2 HAR H H 0.000 -2.048 -0.980 -1.479
PJ2 HARA H H 0.000 -2.707 -0.022 -0.128
PJ2 CAP C CH2 0.000 -2.951 -2.154 0.087
PJ2 HAP H H 0.000 -3.068 -2.106 1.172
PJ2 HAPA H H 0.000 -2.409 -3.063 -0.180
PJ2 CAL C CH2 0.000 -4.331 -2.168 -0.575
PJ2 HAL H H 0.000 -4.212 -2.214 -1.660
PJ2 HALA H H 0.000 -4.871 -1.258 -0.308
PJ2 CAF C C1 0.000 -5.103 -3.371 -0.101
PJ2 HAF H H 0.000 -4.670 -4.354 -0.178
PJ2 CAG C C1 0.000 -6.303 -3.221 0.406
PJ2 HAG H H 0.000 -6.807 -4.061 0.855
PJ2 CAM C CH2 0.000 -6.977 -1.874 0.360
PJ2 HAM H H 0.000 -6.374 -1.186 -0.236
PJ2 HAMA H H 0.000 -7.078 -1.484 1.375
PJ2 CAX C CH1 0.000 -8.363 -2.020 -0.273
PJ2 HAX H H 0.000 -8.281 -2.490 -1.262
PJ2 CAI C CR15 0.000 -9.259 -2.840 0.621
PJ2 HAI H H 0.000 -9.076 -3.867 0.914
PJ2 CAV C CR5 0.000 -9.027 -0.664 -0.392
PJ2 CAU C CR5 0.000 -10.252 -0.767 0.424
PJ2 CAH C CR15 0.000 -10.303 -2.117 0.994
PJ2 HAH H H 0.000 -11.096 -2.476 1.640
PJ2 OAC O O 0.000 -11.074 0.115 0.593
PJ2 CAJ C C1 0.000 -8.598 0.391 -1.083
PJ2 HAJ H H 0.000 -7.679 0.332 -1.641
PJ2 CAN C CH2 0.000 -9.400 1.667 -1.085
PJ2 HAN H H 0.000 -10.244 1.566 -0.401
PJ2 HANA H H 0.000 -9.771 1.861 -2.094
PJ2 CAW C CH1 0.000 -8.510 2.827 -0.634
PJ2 HAW H H 0.000 -8.065 2.590 0.342
PJ2 OAE O OH1 0.000 -7.472 3.032 -1.595
PJ2 HOAE H H 0.000 -7.865 3.240 -2.454
PJ2 CAS C CH2 0.000 -9.352 4.099 -0.517
PJ2 HAS H H 0.000 -10.199 3.914 0.148
PJ2 HASA H H 0.000 -9.722 4.383 -1.504
PJ2 CAQ C CH2 0.000 -8.492 5.229 0.052
PJ2 HAQ H H 0.000 -7.646 5.412 -0.613
PJ2 HAQA H H 0.000 -8.122 4.943 1.039
PJ2 CAO C CH2 0.000 -9.335 6.501 0.171
PJ2 HAO H H 0.000 -10.181 6.316 0.836
PJ2 HAOA H H 0.000 -9.705 6.786 -0.816
PJ2 CAK C CH2 0.000 -8.475 7.632 0.740
PJ2 HAK H H 0.000 -7.629 7.815 0.074
PJ2 HAKA H H 0.000 -8.104 7.346 1.727
PJ2 CAA C CH3 0.000 -9.317 8.903 0.859
PJ2 HAAB H H 0.000 -10.140 8.726 1.505
PJ2 HAAA H H 0.000 -8.725 9.688 1.253
PJ2 HAA H H 0.000 -9.678 9.182 -0.098
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
PJ2 OAD n/a CAT START
PJ2 CAT OAD CAR .
PJ2 OAB CAT . .
PJ2 CAR CAT CAP .
PJ2 HAR CAR . .
PJ2 HARA CAR . .
PJ2 CAP CAR CAL .
PJ2 HAP CAP . .
PJ2 HAPA CAP . .
PJ2 CAL CAP CAF .
PJ2 HAL CAL . .
PJ2 HALA CAL . .
PJ2 CAF CAL CAG .
PJ2 HAF CAF . .
PJ2 CAG CAF CAM .
PJ2 HAG CAG . .
PJ2 CAM CAG CAX .
PJ2 HAM CAM . .
PJ2 HAMA CAM . .
PJ2 CAX CAM CAV .
PJ2 HAX CAX . .
PJ2 CAI CAX HAI .
PJ2 HAI CAI . .
PJ2 CAV CAX CAJ .
PJ2 CAU CAV OAC .
PJ2 CAH CAU HAH .
PJ2 HAH CAH . .
PJ2 OAC CAU . .
PJ2 CAJ CAV CAN .
PJ2 HAJ CAJ . .
PJ2 CAN CAJ CAW .
PJ2 HAN CAN . .
PJ2 HANA CAN . .
PJ2 CAW CAN CAS .
PJ2 HAW CAW . .
PJ2 OAE CAW HOAE .
PJ2 HOAE OAE . .
PJ2 CAS CAW CAQ .
PJ2 HAS CAS . .
PJ2 HASA CAS . .
PJ2 CAQ CAS CAO .
PJ2 HAQ CAQ . .
PJ2 HAQA CAQ . .
PJ2 CAO CAQ CAK .
PJ2 HAO CAO . .
PJ2 HAOA CAO . .
PJ2 CAK CAO CAA .
PJ2 HAK CAK . .
PJ2 HAKA CAK . .
PJ2 CAA CAK HAA .
PJ2 HAAB CAA . .
PJ2 HAAA CAA . .
PJ2 HAA CAA . END
PJ2 CAH CAI . 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
PJ2 CAA CAK single 1.513 0.020
PJ2 OAB CAT deloc 1.250 0.020
PJ2 OAC CAU double 1.285 0.020
PJ2 CAT OAD deloc 1.250 0.020
PJ2 OAE CAW single 1.432 0.020
PJ2 CAG CAF double 1.330 0.020
PJ2 CAF CAL single 1.510 0.020
PJ2 CAM CAG single 1.510 0.020
PJ2 CAH CAI double 1.380 0.020
PJ2 CAH CAU single 1.387 0.020
PJ2 CAI CAX single 1.510 0.020
PJ2 CAN CAJ single 1.510 0.020
PJ2 CAJ CAV double 1.483 0.020
PJ2 CAK CAO single 1.524 0.020
PJ2 CAL CAP single 1.524 0.020
PJ2 CAX CAM single 1.524 0.020
PJ2 CAW CAN single 1.524 0.020
PJ2 CAO CAQ single 1.524 0.020
PJ2 CAP CAR single 1.524 0.020
PJ2 CAQ CAS single 1.524 0.020
PJ2 CAR CAT single 1.510 0.020
PJ2 CAS CAW single 1.524 0.020
PJ2 CAU CAV single 1.490 0.020
PJ2 CAV CAX single 1.480 0.020
PJ2 HAA CAA single 1.059 0.020
PJ2 HAAA CAA single 1.059 0.020
PJ2 HAAB CAA single 1.059 0.020
PJ2 HOAE OAE single 0.967 0.020
PJ2 HAF CAF single 1.077 0.020
PJ2 HAG CAG single 1.077 0.020
PJ2 HAH CAH single 1.083 0.020
PJ2 HAI CAI single 1.083 0.020
PJ2 HAJ CAJ single 1.077 0.020
PJ2 HAK CAK single 1.092 0.020
PJ2 HAKA CAK single 1.092 0.020
PJ2 HAL CAL single 1.092 0.020
PJ2 HALA CAL single 1.092 0.020
PJ2 HAM CAM single 1.092 0.020
PJ2 HAMA CAM single 1.092 0.020
PJ2 HAN CAN single 1.092 0.020
PJ2 HANA CAN single 1.092 0.020
PJ2 HAO CAO single 1.092 0.020
PJ2 HAOA CAO single 1.092 0.020
PJ2 HAP CAP single 1.092 0.020
PJ2 HAPA CAP single 1.092 0.020
PJ2 HAQ CAQ single 1.092 0.020
PJ2 HAQA CAQ single 1.092 0.020
PJ2 HAR CAR single 1.092 0.020
PJ2 HARA CAR single 1.092 0.020
PJ2 HAS CAS single 1.092 0.020
PJ2 HASA CAS single 1.092 0.020
PJ2 HAW CAW single 1.099 0.020
PJ2 HAX CAX 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
PJ2 OAD CAT OAB 123.000 3.000
PJ2 OAD CAT CAR 118.500 3.000
PJ2 OAB CAT CAR 118.500 3.000
PJ2 CAT CAR HAR 109.470 3.000
PJ2 CAT CAR HARA 109.470 3.000
PJ2 CAT CAR CAP 109.470 3.000
PJ2 HAR CAR HARA 107.900 3.000
PJ2 HAR CAR CAP 109.470 3.000
PJ2 HARA CAR CAP 109.470 3.000
PJ2 CAR CAP HAP 109.470 3.000
PJ2 CAR CAP HAPA 109.470 3.000
PJ2 CAR CAP CAL 111.000 3.000
PJ2 HAP CAP HAPA 107.900 3.000
PJ2 HAP CAP CAL 109.470 3.000
PJ2 HAPA CAP CAL 109.470 3.000
PJ2 CAP CAL HAL 109.470 3.000
PJ2 CAP CAL HALA 109.470 3.000
PJ2 CAP CAL CAF 109.470 3.000
PJ2 HAL CAL HALA 107.900 3.000
PJ2 HAL CAL CAF 109.470 3.000
PJ2 HALA CAL CAF 109.470 3.000
PJ2 CAL CAF HAF 120.000 3.000
PJ2 CAL CAF CAG 120.000 3.000
PJ2 HAF CAF CAG 120.000 3.000
PJ2 CAF CAG HAG 120.000 3.000
PJ2 CAF CAG CAM 120.000 3.000
PJ2 HAG CAG CAM 120.000 3.000
PJ2 CAG CAM HAM 109.470 3.000
PJ2 CAG CAM HAMA 109.470 3.000
PJ2 CAG CAM CAX 109.470 3.000
PJ2 HAM CAM HAMA 107.900 3.000
PJ2 HAM CAM CAX 109.470 3.000
PJ2 HAMA CAM CAX 109.470 3.000
PJ2 CAM CAX HAX 108.340 3.000
PJ2 CAM CAX CAI 109.500 3.000
PJ2 CAM CAX CAV 109.470 3.000
PJ2 HAX CAX CAI 109.500 3.000
PJ2 HAX CAX CAV 109.470 3.000
PJ2 CAI CAX CAV 109.500 3.000
PJ2 CAX CAI HAI 108.000 3.000
PJ2 CAX CAI CAH 108.000 3.000
PJ2 HAI CAI CAH 126.000 3.000
PJ2 CAX CAV CAU 126.000 3.000
PJ2 CAX CAV CAJ 108.000 3.000
PJ2 CAU CAV CAJ 117.000 3.000
PJ2 CAV CAU CAH 108.000 3.000
PJ2 CAV CAU OAC 108.000 3.000
PJ2 CAH CAU OAC 108.000 3.000
PJ2 CAU CAH HAH 126.000 3.000
PJ2 CAU CAH CAI 108.000 3.000
PJ2 HAH CAH CAI 126.000 3.000
PJ2 CAV CAJ HAJ 120.000 3.000
PJ2 CAV CAJ CAN 120.000 3.000
PJ2 HAJ CAJ CAN 120.000 3.000
PJ2 CAJ CAN HAN 109.470 3.000
PJ2 CAJ CAN HANA 109.470 3.000
PJ2 CAJ CAN CAW 109.470 3.000
PJ2 HAN CAN HANA 107.900 3.000
PJ2 HAN CAN CAW 109.470 3.000
PJ2 HANA CAN CAW 109.470 3.000
PJ2 CAN CAW HAW 108.340 3.000
PJ2 CAN CAW OAE 109.470 3.000
PJ2 CAN CAW CAS 109.470 3.000
PJ2 HAW CAW OAE 109.470 3.000
PJ2 HAW CAW CAS 108.340 3.000
PJ2 OAE CAW CAS 109.470 3.000
PJ2 CAW OAE HOAE 109.470 3.000
PJ2 CAW CAS HAS 109.470 3.000
PJ2 CAW CAS HASA 109.470 3.000
PJ2 CAW CAS CAQ 111.000 3.000
PJ2 HAS CAS HASA 107.900 3.000
PJ2 HAS CAS CAQ 109.470 3.000
PJ2 HASA CAS CAQ 109.470 3.000
PJ2 CAS CAQ HAQ 109.470 3.000
PJ2 CAS CAQ HAQA 109.470 3.000
PJ2 CAS CAQ CAO 111.000 3.000
PJ2 HAQ CAQ HAQA 107.900 3.000
PJ2 HAQ CAQ CAO 109.470 3.000
PJ2 HAQA CAQ CAO 109.470 3.000
PJ2 CAQ CAO HAO 109.470 3.000
PJ2 CAQ CAO HAOA 109.470 3.000
PJ2 CAQ CAO CAK 111.000 3.000
PJ2 HAO CAO HAOA 107.900 3.000
PJ2 HAO CAO CAK 109.470 3.000
PJ2 HAOA CAO CAK 109.470 3.000
PJ2 CAO CAK HAK 109.470 3.000
PJ2 CAO CAK HAKA 109.470 3.000
PJ2 CAO CAK CAA 111.000 3.000
PJ2 HAK CAK HAKA 107.900 3.000
PJ2 HAK CAK CAA 109.470 3.000
PJ2 HAKA CAK CAA 109.470 3.000
PJ2 CAK CAA HAAB 109.470 3.000
PJ2 CAK CAA HAAA 109.470 3.000
PJ2 CAK CAA HAA 109.470 3.000
PJ2 HAAB CAA HAAA 109.470 3.000
PJ2 HAAB CAA HAA 109.470 3.000
PJ2 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
PJ2 var_1 OAD CAT CAR CAP 179.981 20.000 3
PJ2 var_2 CAT CAR CAP CAL -179.998 20.000 3
PJ2 var_3 CAR CAP CAL CAF 179.955 20.000 3
PJ2 var_4 CAP CAL CAF CAG 126.861 20.000 1
PJ2 CONST_1 CAL CAF CAG CAM 7.510 0.000 0
PJ2 var_5 CAF CAG CAM CAX 127.018 20.000 1
PJ2 var_6 CAG CAM CAX CAV -177.072 20.000 3
PJ2 CONST_2 CAM CAX CAI CAH 120.000 0.000 0
PJ2 var_7 CAM CAX CAV CAJ 60.000 20.000 1
PJ2 CONST_3 CAX CAV CAU OAC 180.000 0.000 0
PJ2 CONST_4 CAV CAU CAH CAI 0.000 0.000 0
PJ2 CONST_5 CAU CAH CAI CAX 0.000 0.000 0
PJ2 var_8 CAX CAV CAJ CAN 179.952 20.000 1
PJ2 var_9 CAV CAJ CAN CAW 125.013 20.000 1
PJ2 var_10 CAJ CAN CAW CAS -175.016 20.000 3
PJ2 var_11 CAN CAW OAE HOAE 59.941 20.000 1
PJ2 var_12 CAN CAW CAS CAQ 175.022 20.000 3
PJ2 var_13 CAW CAS CAQ CAO -179.964 20.000 3
PJ2 var_14 CAS CAQ CAO CAK 180.000 20.000 3
PJ2 var_15 CAQ CAO CAK CAA -179.984 20.000 3
PJ2 var_16 CAO CAK CAA HAA -60.014 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
PJ2 chir_01 CAW OAE CAN CAS positiv
PJ2 chir_02 CAX CAI CAM CAV 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
PJ2 plan-1 CAF 0.020
PJ2 plan-1 CAG 0.020
PJ2 plan-1 CAL 0.020
PJ2 plan-1 HAF 0.020
PJ2 plan-1 CAM 0.020
PJ2 plan-1 HAG 0.020
PJ2 plan-2 CAH 0.020
PJ2 plan-2 CAI 0.020
PJ2 plan-2 CAU 0.020
PJ2 plan-2 HAH 0.020
PJ2 plan-2 CAV 0.020
PJ2 plan-2 CAX 0.020
PJ2 plan-2 HAI 0.020
PJ2 plan-2 OAC 0.020
PJ2 plan-2 CAJ 0.020
PJ2 plan-2 HAJ 0.020
PJ2 plan-3 CAJ 0.020
PJ2 plan-3 CAN 0.020
PJ2 plan-3 CAV 0.020
PJ2 plan-3 HAJ 0.020
PJ2 plan-4 CAT 0.020
PJ2 plan-4 OAB 0.020
PJ2 plan-4 OAD 0.020
PJ2 plan-4 CAR 0.020
# ------------------------------------------------------
|
