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
P3T      P3T '"(4-{[(4-AMINOBUTYL)AMINO]METHYL}-5-' non-polymer        41  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P3T
#
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
 P3T           OAC    O    OP       -0.666      0.000    0.000    0.000
 P3T           PAU    P    P         0.000     -0.705    0.002    1.338
 P3T           OAE    O    OP       -0.666     -1.250   -1.381    1.623
 P3T           OAF    O    OP       -0.666      0.273    0.392    2.424
 P3T           OAP    O    O2        0.000     -1.918    1.061    1.304
 P3T           CAM    C    CH2       0.000     -3.059    0.910    0.456
 P3T           HAM1   H    H         0.000     -3.569   -0.025    0.696
 P3T           HAM2   H    H         0.000     -2.736    0.889   -0.587
 P3T           CAS    C    CR6       0.000     -4.000    2.067    0.669
 P3T           CAT    C    CR6       0.000     -5.182    2.151   -0.049
 P3T           CAR    C    CR6       0.000     -6.022    3.235    0.185
 P3T           OAD    O    OH1       0.000     -7.195    3.356   -0.492
 P3T           HOAD   H    H         0.000     -7.045    3.853   -1.308
 P3T           CAQ    C    CR6       0.000     -5.643    4.193    1.114
 P3T           CAA    C    CH3       0.000     -6.539    5.377    1.373
 P3T           HAA3   H    H         0.000     -7.548    5.098    1.212
 P3T           HAA2   H    H         0.000     -6.418    5.699    2.374
 P3T           HAA1   H    H         0.000     -6.282    6.165    0.714
 P3T           NAO    N    NRD6      0.000     -4.506    4.079    1.771
 P3T           CAH    C    CR16      0.000     -3.690    3.062    1.578
 P3T           HAH    H    H         0.000     -2.764    3.005    2.138
 P3T           CAG    C    CH2       0.000     -5.553    1.090   -1.053
 P3T           HAG1   H    H         0.000     -4.644    0.663   -1.482
 P3T           HAG2   H    H         0.000     -6.154    1.536   -1.848
 P3T           NAN    N    NH1       0.000     -6.325    0.033   -0.386
 P3T           HNAN   H    H         0.000     -6.563    0.031    0.595
 P3T           CAL    C    CH2       0.000     -6.704   -1.021   -1.337
 P3T           HAL1   H    H         0.000     -5.804   -1.463   -1.768
 P3T           HAL2   H    H         0.000     -7.314   -0.590   -2.133
 P3T           CAK    C    CH2       0.000     -7.505   -2.102   -0.607
 P3T           HAK1   H    H         0.000     -8.404   -1.658   -0.176
 P3T           HAK2   H    H         0.000     -6.894   -2.531    0.190
 P3T           CAJ    C    CH2       0.000     -7.899   -3.200   -1.597
 P3T           HAJ1   H    H         0.000     -6.998   -3.641   -2.028
 P3T           HAJ2   H    H         0.000     -8.508   -2.769   -2.394
 P3T           CAI    C    CH2       0.000     -8.700   -4.281   -0.868
 P3T           HAI1   H    H         0.000     -9.600   -3.837   -0.436
 P3T           HAI2   H    H         0.000     -8.089   -4.710   -0.071
 P3T           NAB    N    NH2       0.000     -9.080   -5.334   -1.818
 P3T           HAB2   H    H         0.000    -10.053   -5.588   -1.939
 P3T           HAB1   H    H         0.000     -8.370   -5.815   -2.360
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
 P3T      OAC    n/a    PAU    START
 P3T      PAU    OAC    OAP    .
 P3T      OAE    PAU    .      .
 P3T      OAF    PAU    .      .
 P3T      OAP    PAU    CAM    .
 P3T      CAM    OAP    CAS    .
 P3T      HAM1   CAM    .      .
 P3T      HAM2   CAM    .      .
 P3T      CAS    CAM    CAT    .
 P3T      CAT    CAS    CAG    .
 P3T      CAR    CAT    CAQ    .
 P3T      OAD    CAR    HOAD   .
 P3T      HOAD   OAD    .      .
 P3T      CAQ    CAR    NAO    .
 P3T      CAA    CAQ    HAA1   .
 P3T      HAA3   CAA    .      .
 P3T      HAA2   CAA    .      .
 P3T      HAA1   CAA    .      .
 P3T      NAO    CAQ    CAH    .
 P3T      CAH    NAO    HAH    .
 P3T      HAH    CAH    .      .
 P3T      CAG    CAT    NAN    .
 P3T      HAG1   CAG    .      .
 P3T      HAG2   CAG    .      .
 P3T      NAN    CAG    CAL    .
 P3T      HNAN   NAN    .      .
 P3T      CAL    NAN    CAK    .
 P3T      HAL1   CAL    .      .
 P3T      HAL2   CAL    .      .
 P3T      CAK    CAL    CAJ    .
 P3T      HAK1   CAK    .      .
 P3T      HAK2   CAK    .      .
 P3T      CAJ    CAK    CAI    .
 P3T      HAJ1   CAJ    .      .
 P3T      HAJ2   CAJ    .      .
 P3T      CAI    CAJ    NAB    .
 P3T      HAI1   CAI    .      .
 P3T      HAI2   CAI    .      .
 P3T      NAB    CAI    HAB1   .
 P3T      HAB2   NAB    .      .
 P3T      HAB1   NAB    .      END
 P3T      CAS    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
 P3T      OAE    PAU       deloc       1.510    0.020
 P3T      OAP    PAU       single      1.610    0.020
 P3T      PAU    OAC       deloc       1.510    0.020
 P3T      OAF    PAU       deloc       1.510    0.020
 P3T      CAM    OAP       single      1.426    0.020
 P3T      CAS    CAM       single      1.511    0.020
 P3T      HAM1   CAM       single      1.092    0.020
 P3T      HAM2   CAM       single      1.092    0.020
 P3T      CAS    CAH       double      1.390    0.020
 P3T      CAT    CAS       single      1.487    0.020
 P3T      CAH    NAO       single      1.337    0.020
 P3T      HAH    CAH       single      1.083    0.020
 P3T      NAO    CAQ       double      1.350    0.020
 P3T      CAA    CAQ       single      1.506    0.020
 P3T      CAQ    CAR       single      1.487    0.020
 P3T      HAA1   CAA       single      1.059    0.020
 P3T      HAA2   CAA       single      1.059    0.020
 P3T      HAA3   CAA       single      1.059    0.020
 P3T      OAD    CAR       single      1.362    0.020
 P3T      CAR    CAT       double      1.487    0.020
 P3T      HOAD   OAD       single      0.967    0.020
 P3T      CAG    CAT       single      1.511    0.020
 P3T      NAN    CAG       single      1.450    0.020
 P3T      HAG1   CAG       single      1.092    0.020
 P3T      HAG2   CAG       single      1.092    0.020
 P3T      CAL    NAN       single      1.450    0.020
 P3T      HNAN   NAN       single      1.010    0.020
 P3T      CAK    CAL       single      1.524    0.020
 P3T      HAL1   CAL       single      1.092    0.020
 P3T      HAL2   CAL       single      1.092    0.020
 P3T      CAJ    CAK       single      1.524    0.020
 P3T      HAK1   CAK       single      1.092    0.020
 P3T      HAK2   CAK       single      1.092    0.020
 P3T      CAI    CAJ       single      1.524    0.020
 P3T      HAJ1   CAJ       single      1.092    0.020
 P3T      HAJ2   CAJ       single      1.092    0.020
 P3T      NAB    CAI       single      1.450    0.020
 P3T      HAI1   CAI       single      1.092    0.020
 P3T      HAI2   CAI       single      1.092    0.020
 P3T      HAB1   NAB       single      1.010    0.020
 P3T      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
 P3T      OAC    PAU    OAE     119.900    3.000
 P3T      OAC    PAU    OAF     119.900    3.000
 P3T      OAC    PAU    OAP     108.200    3.000
 P3T      OAE    PAU    OAF     119.900    3.000
 P3T      OAE    PAU    OAP     108.200    3.000
 P3T      OAF    PAU    OAP     108.200    3.000
 P3T      PAU    OAP    CAM     120.500    3.000
 P3T      OAP    CAM    HAM1    109.470    3.000
 P3T      OAP    CAM    HAM2    109.470    3.000
 P3T      OAP    CAM    CAS     109.470    3.000
 P3T      HAM1   CAM    HAM2    107.900    3.000
 P3T      HAM1   CAM    CAS     109.470    3.000
 P3T      HAM2   CAM    CAS     109.470    3.000
 P3T      CAM    CAS    CAT     120.000    3.000
 P3T      CAM    CAS    CAH     120.000    3.000
 P3T      CAT    CAS    CAH     120.000    3.000
 P3T      CAS    CAT    CAR     120.000    3.000
 P3T      CAS    CAT    CAG     120.000    3.000
 P3T      CAR    CAT    CAG     120.000    3.000
 P3T      CAT    CAR    OAD     120.000    3.000
 P3T      CAT    CAR    CAQ     120.000    3.000
 P3T      OAD    CAR    CAQ     120.000    3.000
 P3T      CAR    OAD    HOAD    109.470    3.000
 P3T      CAR    CAQ    CAA     120.000    3.000
 P3T      CAR    CAQ    NAO     120.000    3.000
 P3T      CAA    CAQ    NAO     120.000    3.000
 P3T      CAQ    CAA    HAA3    109.470    3.000
 P3T      CAQ    CAA    HAA2    109.470    3.000
 P3T      CAQ    CAA    HAA1    109.470    3.000
 P3T      HAA3   CAA    HAA2    109.470    3.000
 P3T      HAA3   CAA    HAA1    109.470    3.000
 P3T      HAA2   CAA    HAA1    109.470    3.000
 P3T      CAQ    NAO    CAH     120.000    3.000
 P3T      NAO    CAH    HAH     120.000    3.000
 P3T      NAO    CAH    CAS     120.000    3.000
 P3T      HAH    CAH    CAS     120.000    3.000
 P3T      CAT    CAG    HAG1    109.470    3.000
 P3T      CAT    CAG    HAG2    109.470    3.000
 P3T      CAT    CAG    NAN     109.500    3.000
 P3T      HAG1   CAG    HAG2    107.900    3.000
 P3T      HAG1   CAG    NAN     109.470    3.000
 P3T      HAG2   CAG    NAN     109.470    3.000
 P3T      CAG    NAN    HNAN    118.500    3.000
 P3T      CAG    NAN    CAL     120.000    3.000
 P3T      HNAN   NAN    CAL     118.500    3.000
 P3T      NAN    CAL    HAL1    109.470    3.000
 P3T      NAN    CAL    HAL2    109.470    3.000
 P3T      NAN    CAL    CAK     112.000    3.000
 P3T      HAL1   CAL    HAL2    107.900    3.000
 P3T      HAL1   CAL    CAK     109.470    3.000
 P3T      HAL2   CAL    CAK     109.470    3.000
 P3T      CAL    CAK    HAK1    109.470    3.000
 P3T      CAL    CAK    HAK2    109.470    3.000
 P3T      CAL    CAK    CAJ     111.000    3.000
 P3T      HAK1   CAK    HAK2    107.900    3.000
 P3T      HAK1   CAK    CAJ     109.470    3.000
 P3T      HAK2   CAK    CAJ     109.470    3.000
 P3T      CAK    CAJ    HAJ1    109.470    3.000
 P3T      CAK    CAJ    HAJ2    109.470    3.000
 P3T      CAK    CAJ    CAI     111.000    3.000
 P3T      HAJ1   CAJ    HAJ2    107.900    3.000
 P3T      HAJ1   CAJ    CAI     109.470    3.000
 P3T      HAJ2   CAJ    CAI     109.470    3.000
 P3T      CAJ    CAI    HAI1    109.470    3.000
 P3T      CAJ    CAI    HAI2    109.470    3.000
 P3T      CAJ    CAI    NAB     109.470    3.000
 P3T      HAI1   CAI    HAI2    107.900    3.000
 P3T      HAI1   CAI    NAB     109.470    3.000
 P3T      HAI2   CAI    NAB     109.470    3.000
 P3T      CAI    NAB    HAB2    120.000    3.000
 P3T      CAI    NAB    HAB1    120.000    3.000
 P3T      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
 P3T      var_1    OAC    PAU    OAP    CAM       65.007   20.000   1
 P3T      var_2    PAU    OAP    CAM    CAS      179.971   20.000   1
 P3T      var_3    OAP    CAM    CAS    CAT      179.686   20.000   2
 P3T      CONST_1  CAM    CAS    CAH    NAO      180.000    0.000   0
 P3T      CONST_2  CAM    CAS    CAT    CAG        0.000    0.000   0
 P3T      CONST_3  CAS    CAT    CAR    CAQ        0.000    0.000   0
 P3T      var_4    CAT    CAR    OAD    HOAD     -89.718   20.000   1
 P3T      CONST_4  CAT    CAR    CAQ    NAO        0.000    0.000   0
 P3T      var_5    CAR    CAQ    CAA    HAA1     -89.971   20.000   1
 P3T      CONST_5  CAR    CAQ    NAO    CAH        0.000    0.000   0
 P3T      CONST_6  CAQ    NAO    CAH    CAS        0.000    0.000   0
 P3T      var_6    CAS    CAT    CAG    NAN       89.950   20.000   2
 P3T      var_7    CAT    CAG    NAN    CAL      179.991   20.000   3
 P3T      var_8    CAG    NAN    CAL    CAK      179.992   20.000   3
 P3T      var_9    NAN    CAL    CAK    CAJ     -179.963   20.000   3
 P3T      var_10   CAL    CAK    CAJ    CAI     -179.981   20.000   3
 P3T      var_11   CAK    CAJ    CAI    NAB      179.963   20.000   3
 P3T      var_12   CAJ    CAI    NAB    HAB1      56.023   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
 P3T      plan-1    CAS       0.020
 P3T      plan-1    CAM       0.020
 P3T      plan-1    CAH       0.020
 P3T      plan-1    CAT       0.020
 P3T      plan-1    NAO       0.020
 P3T      plan-1    CAQ       0.020
 P3T      plan-1    CAR       0.020
 P3T      plan-1    HAH       0.020
 P3T      plan-1    CAA       0.020
 P3T      plan-1    OAD       0.020
 P3T      plan-1    CAG       0.020
 P3T      plan-2    NAN       0.020
 P3T      plan-2    CAG       0.020
 P3T      plan-2    CAL       0.020
 P3T      plan-2    HNAN      0.020
 P3T      plan-3    NAB       0.020
 P3T      plan-3    CAI       0.020
 P3T      plan-3    HAB1      0.020
 P3T      plan-3    HAB2      0.020
# ------------------------------------------------------
