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
# ------------------------------------------------------
