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
N3P      N3P 'N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)N' non-polymer        36  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N3P
#
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
 N3P           CLA    CL   CL        0.000      0.000    0.000    0.000
 N3P           CAS    C    CR6       0.000     -1.713    0.160   -0.052
 N3P           CAH    C    CR16      0.000     -2.514   -0.967   -0.228
 N3P           HAH    H    H         0.000     -2.058   -1.944   -0.333
 N3P           CAI    C    CR16      0.000     -2.300    1.419    0.083
 N3P           HAI    H    H         0.000     -1.678    2.295    0.220
 N3P           CAK    C    CR16      0.000     -3.688    1.549    0.042
 N3P           HAK    H    H         0.000     -4.150    2.523    0.146
 N3P           CAT    C    CR6       0.000     -4.466    0.419   -0.135
 N3P           CAJ    C    CR16      0.000     -3.902   -0.838   -0.270
 N3P           HAJ    H    H         0.000     -4.531   -1.709   -0.407
 N3P           NAP    N    NH1       0.000     -5.877    0.551   -0.178
 N3P           HNAP   H    H         0.000     -6.235    1.490   -0.074
 N3P           CAR    C    C         0.000     -6.841   -0.454   -0.347
 N3P           OAA    O    O         0.000     -6.559   -1.651   -0.487
 N3P           CAV    C    CR6       0.000     -8.219    0.015   -0.388
 N3P           CAU    C    CR6       0.000     -8.528    1.280   -0.878
 N3P           OAQ    O    O2        0.000     -7.549    2.114   -1.331
 N3P           PAY    P    P         0.000     -7.790    3.601   -1.920
 N3P           OAD    O    OP       -0.666     -6.381    4.104   -2.141
 N3P           OAC    O    OP       -0.666     -8.252    4.403   -0.723
 N3P           OAB    O    OP       -0.666     -8.680    3.676   -3.142
 N3P           CAO    C    CR16      0.000     -9.236   -0.823    0.072
 N3P           HAO    H    H         0.000     -8.989   -1.807    0.452
 N3P           CAX    C    CR66      0.000    -10.576   -0.404    0.046
 N3P           CAM    C    CR16      0.000    -11.612   -1.235    0.505
 N3P           HAM    H    H         0.000    -11.379   -2.221    0.888
 N3P           CAG    C    CR16      0.000    -12.938   -0.803    0.473
 N3P           HAG    H    H         0.000    -13.728   -1.453    0.829
 N3P           CAW    C    CR66      0.000    -10.890    0.883   -0.451
 N3P           CAN    C    CR16      0.000     -9.854    1.713   -0.910
 N3P           HAN    H    H         0.000    -10.087    2.699   -1.293
 N3P           CAL    C    CR16      0.000    -12.230    1.301   -0.477
 N3P           HAL    H    H         0.000    -12.478    2.284   -0.857
 N3P           CAF    C    CR16      0.000    -13.247    0.463   -0.017
 N3P           HAF    H    H         0.000    -14.276    0.798   -0.041
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
 N3P      CLA    n/a    CAS    START
 N3P      CAS    CLA    CAI    .
 N3P      CAH    CAS    HAH    .
 N3P      HAH    CAH    .      .
 N3P      CAI    CAS    CAK    .
 N3P      HAI    CAI    .      .
 N3P      CAK    CAI    CAT    .
 N3P      HAK    CAK    .      .
 N3P      CAT    CAK    NAP    .
 N3P      CAJ    CAT    HAJ    .
 N3P      HAJ    CAJ    .      .
 N3P      NAP    CAT    CAR    .
 N3P      HNAP   NAP    .      .
 N3P      CAR    NAP    CAV    .
 N3P      OAA    CAR    .      .
 N3P      CAV    CAR    CAO    .
 N3P      CAU    CAV    OAQ    .
 N3P      OAQ    CAU    PAY    .
 N3P      PAY    OAQ    OAB    .
 N3P      OAD    PAY    .      .
 N3P      OAC    PAY    .      .
 N3P      OAB    PAY    .      .
 N3P      CAO    CAV    CAX    .
 N3P      HAO    CAO    .      .
 N3P      CAX    CAO    CAW    .
 N3P      CAM    CAX    CAG    .
 N3P      HAM    CAM    .      .
 N3P      CAG    CAM    HAG    .
 N3P      HAG    CAG    .      .
 N3P      CAW    CAX    CAL    .
 N3P      CAN    CAW    HAN    .
 N3P      HAN    CAN    .      .
 N3P      CAL    CAW    CAF    .
 N3P      HAL    CAL    .      .
 N3P      CAF    CAL    HAF    .
 N3P      HAF    CAF    .      END
 N3P      CAF    CAG    .    ADD
 N3P      CAH    CAJ    .    ADD
 N3P      CAN    CAU    .    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
 N3P      CAF    CAG       single      1.390    0.020
 N3P      CAF    CAL       double      1.390    0.020
 N3P      HAF    CAF       single      1.083    0.020
 N3P      CAG    CAM       double      1.390    0.020
 N3P      HAG    CAG       single      1.083    0.020
 N3P      CAH    CAJ       single      1.390    0.020
 N3P      CAH    CAS       double      1.390    0.020
 N3P      HAH    CAH       single      1.083    0.020
 N3P      CAK    CAI       double      1.390    0.020
 N3P      CAI    CAS       single      1.390    0.020
 N3P      HAI    CAI       single      1.083    0.020
 N3P      CAJ    CAT       double      1.390    0.020
 N3P      HAJ    CAJ       single      1.083    0.020
 N3P      CAT    CAK       single      1.390    0.020
 N3P      HAK    CAK       single      1.083    0.020
 N3P      CAL    CAW       single      1.390    0.020
 N3P      HAL    CAL       single      1.083    0.020
 N3P      CAM    CAX       single      1.390    0.020
 N3P      HAM    CAM       single      1.083    0.020
 N3P      CAN    CAW       double      1.390    0.020
 N3P      CAN    CAU       single      1.390    0.020
 N3P      HAN    CAN       single      1.083    0.020
 N3P      CAX    CAO       double      1.390    0.020
 N3P      CAO    CAV       single      1.390    0.020
 N3P      HAO    CAO       single      1.083    0.020
 N3P      OAA    CAR       double      1.220    0.020
 N3P      CAV    CAR       single      1.500    0.020
 N3P      CAR    NAP       single      1.330    0.020
 N3P      CAS    CLA       single      1.795    0.020
 N3P      NAP    CAT       single      1.350    0.020
 N3P      CAU    CAV       double      1.487    0.020
 N3P      OAQ    CAU       single      1.370    0.020
 N3P      CAW    CAX       single      1.490    0.020
 N3P      HNAP   NAP       single      1.010    0.020
 N3P      OAB    PAY       deloc       1.510    0.020
 N3P      OAC    PAY       deloc       1.510    0.020
 N3P      OAD    PAY       deloc       1.510    0.020
 N3P      PAY    OAQ       single      1.610    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
 N3P      CLA    CAS    CAH     120.000    3.000
 N3P      CLA    CAS    CAI     120.000    3.000
 N3P      CAH    CAS    CAI     120.000    3.000
 N3P      CAS    CAH    HAH     120.000    3.000
 N3P      CAS    CAH    CAJ     120.000    3.000
 N3P      HAH    CAH    CAJ     120.000    3.000
 N3P      CAS    CAI    HAI     120.000    3.000
 N3P      CAS    CAI    CAK     120.000    3.000
 N3P      HAI    CAI    CAK     120.000    3.000
 N3P      CAI    CAK    HAK     120.000    3.000
 N3P      CAI    CAK    CAT     120.000    3.000
 N3P      HAK    CAK    CAT     120.000    3.000
 N3P      CAK    CAT    CAJ     120.000    3.000
 N3P      CAK    CAT    NAP     120.000    3.000
 N3P      CAJ    CAT    NAP     120.000    3.000
 N3P      CAT    CAJ    HAJ     120.000    3.000
 N3P      CAT    CAJ    CAH     120.000    3.000
 N3P      HAJ    CAJ    CAH     120.000    3.000
 N3P      CAT    NAP    HNAP    120.000    3.000
 N3P      CAT    NAP    CAR     120.000    3.000
 N3P      HNAP   NAP    CAR     120.000    3.000
 N3P      NAP    CAR    OAA     123.000    3.000
 N3P      NAP    CAR    CAV     120.000    3.000
 N3P      OAA    CAR    CAV     120.500    3.000
 N3P      CAR    CAV    CAU     120.000    3.000
 N3P      CAR    CAV    CAO     120.000    3.000
 N3P      CAU    CAV    CAO     120.000    3.000
 N3P      CAV    CAU    OAQ     120.000    3.000
 N3P      CAV    CAU    CAN     120.000    3.000
 N3P      OAQ    CAU    CAN     120.000    3.000
 N3P      CAU    OAQ    PAY     120.000    3.000
 N3P      OAQ    PAY    OAD     108.200    3.000
 N3P      OAQ    PAY    OAC     108.200    3.000
 N3P      OAQ    PAY    OAB     108.200    3.000
 N3P      OAD    PAY    OAC     119.900    3.000
 N3P      OAD    PAY    OAB     119.900    3.000
 N3P      OAC    PAY    OAB     119.900    3.000
 N3P      CAV    CAO    HAO     120.000    3.000
 N3P      CAV    CAO    CAX     120.000    3.000
 N3P      HAO    CAO    CAX     120.000    3.000
 N3P      CAO    CAX    CAM     120.000    3.000
 N3P      CAO    CAX    CAW     120.000    3.000
 N3P      CAM    CAX    CAW     120.000    3.000
 N3P      CAX    CAM    HAM     120.000    3.000
 N3P      CAX    CAM    CAG     120.000    3.000
 N3P      HAM    CAM    CAG     120.000    3.000
 N3P      CAM    CAG    HAG     120.000    3.000
 N3P      CAM    CAG    CAF     120.000    3.000
 N3P      HAG    CAG    CAF     120.000    3.000
 N3P      CAX    CAW    CAN     120.000    3.000
 N3P      CAX    CAW    CAL     120.000    3.000
 N3P      CAN    CAW    CAL     120.000    3.000
 N3P      CAW    CAN    HAN     120.000    3.000
 N3P      CAW    CAN    CAU     120.000    3.000
 N3P      HAN    CAN    CAU     120.000    3.000
 N3P      CAW    CAL    HAL     120.000    3.000
 N3P      CAW    CAL    CAF     120.000    3.000
 N3P      HAL    CAL    CAF     120.000    3.000
 N3P      CAL    CAF    HAF     120.000    3.000
 N3P      CAL    CAF    CAG     120.000    3.000
 N3P      HAF    CAF    CAG     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
 N3P      CONST_1  CLA    CAS    CAH    CAJ      180.000    0.000   0
 N3P      CONST_2  CAS    CAH    CAJ    CAT        0.000    0.000   0
 N3P      CONST_3  CLA    CAS    CAI    CAK      180.000    0.000   0
 N3P      CONST_4  CAS    CAI    CAK    CAT        0.000    0.000   0
 N3P      CONST_5  CAI    CAK    CAT    NAP      180.000    0.000   0
 N3P      CONST_6  CAK    CAT    CAJ    CAH        0.000    0.000   0
 N3P      var_1    CAK    CAT    NAP    CAR      179.971   20.000   1
 N3P      CONST_7  CAT    NAP    CAR    CAV      180.000    0.000   0
 N3P      var_2    NAP    CAR    CAV    CAO     -150.001   20.000   1
 N3P      CONST_8  CAR    CAV    CAU    OAQ        0.000    0.000   0
 N3P      var_3    CAV    CAU    OAQ    PAY     -179.991   20.000   1
 N3P      var_4    CAU    OAQ    PAY    OAB      -60.037   20.000   1
 N3P      CONST_9  CAR    CAV    CAO    CAX      180.000    0.000   0
 N3P      CONST_10 CAV    CAO    CAX    CAW        0.000    0.000   0
 N3P      CONST_11 CAO    CAX    CAM    CAG      180.000    0.000   0
 N3P      CONST_12 CAX    CAM    CAG    CAF        0.000    0.000   0
 N3P      CONST_13 CAO    CAX    CAW    CAL      180.000    0.000   0
 N3P      CONST_14 CAX    CAW    CAN    CAU        0.000    0.000   0
 N3P      CONST_15 CAW    CAN    CAU    CAV        0.000    0.000   0
 N3P      CONST_16 CAX    CAW    CAL    CAF        0.000    0.000   0
 N3P      CONST_17 CAW    CAL    CAF    CAG        0.000    0.000   0
 N3P      CONST_18 CAL    CAF    CAG    CAM        0.000    0.000   0
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
 N3P      plan-1    CAF       0.020
 N3P      plan-1    CAG       0.020
 N3P      plan-1    CAL       0.020
 N3P      plan-1    HAF       0.020
 N3P      plan-1    CAM       0.020
 N3P      plan-1    HAG       0.020
 N3P      plan-1    CAW       0.020
 N3P      plan-1    HAL       0.020
 N3P      plan-1    CAX       0.020
 N3P      plan-1    HAM       0.020
 N3P      plan-1    CAN       0.020
 N3P      plan-1    CAU       0.020
 N3P      plan-1    HAN       0.020
 N3P      plan-1    CAO       0.020
 N3P      plan-1    CAV       0.020
 N3P      plan-1    HAO       0.020
 N3P      plan-1    OAQ       0.020
 N3P      plan-1    CAR       0.020
 N3P      plan-2    CAH       0.020
 N3P      plan-2    CAJ       0.020
 N3P      plan-2    CAS       0.020
 N3P      plan-2    HAH       0.020
 N3P      plan-2    CAI       0.020
 N3P      plan-2    CAK       0.020
 N3P      plan-2    CAT       0.020
 N3P      plan-2    HAI       0.020
 N3P      plan-2    HAJ       0.020
 N3P      plan-2    HAK       0.020
 N3P      plan-2    CLA       0.020
 N3P      plan-2    NAP       0.020
 N3P      plan-2    HNAP      0.020
 N3P      plan-3    CAR       0.020
 N3P      plan-3    CAV       0.020
 N3P      plan-3    NAP       0.020
 N3P      plan-3    OAA       0.020
 N3P      plan-3    HNAP      0.020
 N3P      plan-4    NAP       0.020
 N3P      plan-4    CAR       0.020
 N3P      plan-4    CAT       0.020
 N3P      plan-4    HNAP      0.020
# ------------------------------------------------------
