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
P3D      P3D '"(4-{(E)-[(5-AMINOPENTYL)IMINO]METHY' non-polymer        42  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P3D
#
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
 P3D           OAC    O    OP       -0.666      0.000    0.000    0.000
 P3D           PAV    P    P         0.000     -1.297   -0.720   -0.296
 P3D           OAE    O    OP       -0.666     -1.263   -1.259   -1.710
 P3D           OAF    O    OP       -0.666     -1.471   -1.866    0.676
 P3D           OAQ    O    O2        0.000     -2.528    0.306   -0.143
 P3D           CAN    C    CH2       0.000     -3.895   -0.096   -0.256
 P3D           HAN1   H    H         0.000     -4.117   -0.846    0.506
 P3D           HAN2   H    H         0.000     -4.068   -0.523   -1.246
 P3D           CAT    C    CR6       0.000     -4.789    1.101   -0.060
 P3D           CAU    C    CR6       0.000     -6.180    0.967   -0.131
 P3D           CAS    C    CR6       0.000     -6.965    2.116    0.064
 P3D           OAD    O    OH1       0.000     -8.319    2.044    0.011
 P3D           HOAD   H    H         0.000     -8.614    2.192   -0.897
 P3D           CAR    C    CR6       0.000     -6.332    3.326    0.306
 P3D           CAA    C    CH3       0.000     -7.157    4.571    0.511
 P3D           HAA3   H    H         0.000     -8.088    4.311    0.944
 P3D           HAA2   H    H         0.000     -6.641    5.235    1.156
 P3D           HAA1   H    H         0.000     -7.322    5.043   -0.422
 P3D           NAP    N    NRD6      0.000     -5.018    3.402    0.357
 P3D           CAH    C    CR16      0.000     -4.246    2.346    0.185
 P3D           HAH    H    H         0.000     -3.170    2.458    0.236
 P3D           CAG    C    C1        0.000     -6.805   -0.342   -0.397
 P3D           HAG1   H    H         0.000     -6.188   -1.214   -0.540
 P3D           NAO    N    N         0.000     -8.092   -0.445   -0.457
 P3D           CAM    C    CH2       0.000     -8.712   -1.746   -0.721
 P3D           HAM1   H    H         0.000     -7.935   -2.484   -0.927
 P3D           HAM2   H    H         0.000     -9.373   -1.664   -1.587
 P3D           CAL    C    CH2       0.000     -9.522   -2.183    0.500
 P3D           HAL1   H    H         0.000    -10.298   -1.443    0.705
 P3D           HAL2   H    H         0.000     -8.859   -2.262    1.365
 P3D           CAK    C    CH2       0.000    -10.169   -3.541    0.225
 P3D           HAK1   H    H         0.000     -9.392   -4.280    0.019
 P3D           HAK2   H    H         0.000    -10.830   -3.460   -0.641
 P3D           CAJ    C    CH2       0.000    -10.979   -3.977    1.448
 P3D           HAJ1   H    H         0.000    -11.755   -3.237    1.652
 P3D           HAJ2   H    H         0.000    -10.317   -4.057    2.312
 P3D           CAI    C    CH2       0.000    -11.627   -5.336    1.172
 P3D           HAI1   H    H         0.000    -10.849   -6.074    0.966
 P3D           HAI2   H    H         0.000    -12.288   -5.255    0.307
 P3D           NAB    N    NH2       0.000    -12.403   -5.756    2.346
 P3D           HAB2   H    H         0.000    -12.215   -6.646    2.791
 P3D           HAB1   H    H         0.000    -13.131   -5.157    2.717
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
 P3D      OAC    n/a    PAV    START
 P3D      PAV    OAC    OAQ    .
 P3D      OAE    PAV    .      .
 P3D      OAF    PAV    .      .
 P3D      OAQ    PAV    CAN    .
 P3D      CAN    OAQ    CAT    .
 P3D      HAN1   CAN    .      .
 P3D      HAN2   CAN    .      .
 P3D      CAT    CAN    CAU    .
 P3D      CAU    CAT    CAG    .
 P3D      CAS    CAU    CAR    .
 P3D      OAD    CAS    HOAD   .
 P3D      HOAD   OAD    .      .
 P3D      CAR    CAS    NAP    .
 P3D      CAA    CAR    HAA1   .
 P3D      HAA3   CAA    .      .
 P3D      HAA2   CAA    .      .
 P3D      HAA1   CAA    .      .
 P3D      NAP    CAR    CAH    .
 P3D      CAH    NAP    HAH    .
 P3D      HAH    CAH    .      .
 P3D      CAG    CAU    NAO    .
 P3D      HAG1   CAG    .      .
 P3D      NAO    CAG    CAM    .
 P3D      CAM    NAO    CAL    .
 P3D      HAM1   CAM    .      .
 P3D      HAM2   CAM    .      .
 P3D      CAL    CAM    CAK    .
 P3D      HAL1   CAL    .      .
 P3D      HAL2   CAL    .      .
 P3D      CAK    CAL    CAJ    .
 P3D      HAK1   CAK    .      .
 P3D      HAK2   CAK    .      .
 P3D      CAJ    CAK    CAI    .
 P3D      HAJ1   CAJ    .      .
 P3D      HAJ2   CAJ    .      .
 P3D      CAI    CAJ    NAB    .
 P3D      HAI1   CAI    .      .
 P3D      HAI2   CAI    .      .
 P3D      NAB    CAI    HAB1   .
 P3D      HAB2   NAB    .      .
 P3D      HAB1   NAB    .      END
 P3D      CAT    CAH    .    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
 P3D      OAE    PAV       deloc       1.510    0.020
 P3D      OAQ    PAV       single      1.610    0.020
 P3D      OAF    PAV       deloc       1.510    0.020
 P3D      PAV    OAC       deloc       1.510    0.020
 P3D      CAN    OAQ       single      1.426    0.020
 P3D      CAT    CAN       single      1.511    0.020
 P3D      HAN1   CAN       single      1.092    0.020
 P3D      HAN2   CAN       single      1.092    0.020
 P3D      CAT    CAH       double      1.390    0.020
 P3D      CAU    CAT       single      1.487    0.020
 P3D      CAH    NAP       single      1.337    0.020
 P3D      HAH    CAH       single      1.083    0.020
 P3D      NAP    CAR       double      1.350    0.020
 P3D      CAA    CAR       single      1.506    0.020
 P3D      CAR    CAS       single      1.487    0.020
 P3D      HAA1   CAA       single      1.059    0.020
 P3D      HAA2   CAA       single      1.059    0.020
 P3D      HAA3   CAA       single      1.059    0.020
 P3D      OAD    CAS       single      1.362    0.020
 P3D      CAS    CAU       double      1.487    0.020
 P3D      HOAD   OAD       single      0.967    0.020
 P3D      CAG    CAU       single      1.480    0.020
 P3D      NAO    CAG       double      1.260    0.020
 P3D      HAG1   CAG       single      1.077    0.020
 P3D      CAM    NAO       single      1.455    0.020
 P3D      CAL    CAM       single      1.524    0.020
 P3D      HAM1   CAM       single      1.092    0.020
 P3D      HAM2   CAM       single      1.092    0.020
 P3D      CAK    CAL       single      1.524    0.020
 P3D      HAL1   CAL       single      1.092    0.020
 P3D      HAL2   CAL       single      1.092    0.020
 P3D      CAJ    CAK       single      1.524    0.020
 P3D      HAK1   CAK       single      1.092    0.020
 P3D      HAK2   CAK       single      1.092    0.020
 P3D      CAI    CAJ       single      1.524    0.020
 P3D      HAJ1   CAJ       single      1.092    0.020
 P3D      HAJ2   CAJ       single      1.092    0.020
 P3D      NAB    CAI       single      1.450    0.020
 P3D      HAI1   CAI       single      1.092    0.020
 P3D      HAI2   CAI       single      1.092    0.020
 P3D      HAB1   NAB       single      1.010    0.020
 P3D      HAB2   NAB       single      1.010    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
 P3D      OAC    PAV    OAE     119.900    3.000
 P3D      OAC    PAV    OAF     119.900    3.000
 P3D      OAC    PAV    OAQ     108.200    3.000
 P3D      OAE    PAV    OAF     119.900    3.000
 P3D      OAE    PAV    OAQ     108.200    3.000
 P3D      OAF    PAV    OAQ     108.200    3.000
 P3D      PAV    OAQ    CAN     120.500    3.000
 P3D      OAQ    CAN    HAN1    109.470    3.000
 P3D      OAQ    CAN    HAN2    109.470    3.000
 P3D      OAQ    CAN    CAT     109.470    3.000
 P3D      HAN1   CAN    HAN2    107.900    3.000
 P3D      HAN1   CAN    CAT     109.470    3.000
 P3D      HAN2   CAN    CAT     109.470    3.000
 P3D      CAN    CAT    CAU     120.000    3.000
 P3D      CAN    CAT    CAH     120.000    3.000
 P3D      CAU    CAT    CAH     120.000    3.000
 P3D      CAT    CAU    CAS     120.000    3.000
 P3D      CAT    CAU    CAG     120.000    3.000
 P3D      CAS    CAU    CAG     120.000    3.000
 P3D      CAU    CAS    OAD     120.000    3.000
 P3D      CAU    CAS    CAR     120.000    3.000
 P3D      OAD    CAS    CAR     120.000    3.000
 P3D      CAS    OAD    HOAD    109.470    3.000
 P3D      CAS    CAR    CAA     120.000    3.000
 P3D      CAS    CAR    NAP     120.000    3.000
 P3D      CAA    CAR    NAP     120.000    3.000
 P3D      CAR    CAA    HAA3    109.470    3.000
 P3D      CAR    CAA    HAA2    109.470    3.000
 P3D      CAR    CAA    HAA1    109.470    3.000
 P3D      HAA3   CAA    HAA2    109.470    3.000
 P3D      HAA3   CAA    HAA1    109.470    3.000
 P3D      HAA2   CAA    HAA1    109.470    3.000
 P3D      CAR    NAP    CAH     120.000    3.000
 P3D      NAP    CAH    HAH     120.000    3.000
 P3D      NAP    CAH    CAT     120.000    3.000
 P3D      HAH    CAH    CAT     120.000    3.000
 P3D      CAU    CAG    HAG1    120.000    3.000
 P3D      CAU    CAG    NAO     120.000    3.000
 P3D      HAG1   CAG    NAO     120.000    3.000
 P3D      CAG    NAO    CAM     120.000    3.000
 P3D      NAO    CAM    HAM1    109.470    3.000
 P3D      NAO    CAM    HAM2    109.470    3.000
 P3D      NAO    CAM    CAL     105.000    3.000
 P3D      HAM1   CAM    HAM2    107.900    3.000
 P3D      HAM1   CAM    CAL     109.470    3.000
 P3D      HAM2   CAM    CAL     109.470    3.000
 P3D      CAM    CAL    HAL1    109.470    3.000
 P3D      CAM    CAL    HAL2    109.470    3.000
 P3D      CAM    CAL    CAK     111.000    3.000
 P3D      HAL1   CAL    HAL2    107.900    3.000
 P3D      HAL1   CAL    CAK     109.470    3.000
 P3D      HAL2   CAL    CAK     109.470    3.000
 P3D      CAL    CAK    HAK1    109.470    3.000
 P3D      CAL    CAK    HAK2    109.470    3.000
 P3D      CAL    CAK    CAJ     111.000    3.000
 P3D      HAK1   CAK    HAK2    107.900    3.000
 P3D      HAK1   CAK    CAJ     109.470    3.000
 P3D      HAK2   CAK    CAJ     109.470    3.000
 P3D      CAK    CAJ    HAJ1    109.470    3.000
 P3D      CAK    CAJ    HAJ2    109.470    3.000
 P3D      CAK    CAJ    CAI     111.000    3.000
 P3D      HAJ1   CAJ    HAJ2    107.900    3.000
 P3D      HAJ1   CAJ    CAI     109.470    3.000
 P3D      HAJ2   CAJ    CAI     109.470    3.000
 P3D      CAJ    CAI    HAI1    109.470    3.000
 P3D      CAJ    CAI    HAI2    109.470    3.000
 P3D      CAJ    CAI    NAB     109.470    3.000
 P3D      HAI1   CAI    HAI2    107.900    3.000
 P3D      HAI1   CAI    NAB     109.470    3.000
 P3D      HAI2   CAI    NAB     109.470    3.000
 P3D      CAI    NAB    HAB2    120.000    3.000
 P3D      CAI    NAB    HAB1    120.000    3.000
 P3D      HAB2   NAB    HAB1    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
 P3D      var_1    OAC    PAV    OAQ    CAN     -174.974   20.000   1
 P3D      var_2    PAV    OAQ    CAN    CAT      179.964   20.000   1
 P3D      var_3    OAQ    CAN    CAT    CAU      179.717   20.000   2
 P3D      CONST_1  CAN    CAT    CAH    NAP      180.000    0.000   0
 P3D      CONST_2  CAN    CAT    CAU    CAG        0.000    0.000   0
 P3D      CONST_3  CAT    CAU    CAS    CAR        0.000    0.000   0
 P3D      var_4    CAU    CAS    OAD    HOAD     -89.757   20.000   1
 P3D      CONST_4  CAU    CAS    CAR    NAP        0.000    0.000   0
 P3D      var_5    CAS    CAR    CAA    HAA1     -89.942   20.000   1
 P3D      CONST_5  CAS    CAR    NAP    CAH        0.000    0.000   0
 P3D      CONST_6  CAR    NAP    CAH    CAT        0.000    0.000   0
 P3D      var_6    CAT    CAU    CAG    NAO     -179.994   20.000   1
 P3D      CONST_7  CAU    CAG    NAO    CAM     -179.985    0.000   0
 P3D      var_7    CAG    NAO    CAM    CAL      114.993   20.000   1
 P3D      var_8    NAO    CAM    CAL    CAK     -179.994   20.000   3
 P3D      var_9    CAM    CAL    CAK    CAJ     -179.987   20.000   3
 P3D      var_10   CAL    CAK    CAJ    CAI      180.000   20.000   3
 P3D      var_11   CAK    CAJ    CAI    NAB      179.957   20.000   3
 P3D      var_12   CAJ    CAI    NAB    HAB1      56.076   20.000   1
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
 P3D      plan-1    CAT       0.020
 P3D      plan-1    CAN       0.020
 P3D      plan-1    CAH       0.020
 P3D      plan-1    CAU       0.020
 P3D      plan-1    NAP       0.020
 P3D      plan-1    CAR       0.020
 P3D      plan-1    CAS       0.020
 P3D      plan-1    HAH       0.020
 P3D      plan-1    CAA       0.020
 P3D      plan-1    OAD       0.020
 P3D      plan-1    CAG       0.020
 P3D      plan-1    HAG1      0.020
 P3D      plan-2    CAG       0.020
 P3D      plan-2    CAU       0.020
 P3D      plan-2    NAO       0.020
 P3D      plan-2    HAG1      0.020
 P3D      plan-2    CAM       0.020
 P3D      plan-3    NAB       0.020
 P3D      plan-3    CAI       0.020
 P3D      plan-3    HAB1      0.020
 P3D      plan-3    HAB2      0.020
# ------------------------------------------------------
