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
B4N      B4N 'bis(4-nitrophenyl) hydrogen phosphat' non-polymer        31  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B4N
#
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
 B4N           OAB    O    O        -1.000      0.000    0.000    0.000
 B4N           NAV    N    N         1.000     -0.734    0.348    0.907
 B4N           OAE    O    O         0.000     -0.338    1.145    1.740
 B4N           CAT    C    CR6       0.000     -2.107   -0.198    1.000
 B4N           CAM    C    CR16      0.000     -2.939    0.199    2.031
 B4N           HAM    H    H         0.000     -2.586    0.908    2.769
 B4N           CAI    C    CR16      0.000     -4.221   -0.309    2.118
 B4N           HAI    H    H         0.000     -4.873    0.001    2.925
 B4N           CAN    C    CR16      0.000     -2.554   -1.102    0.054
 B4N           HAN    H    H         0.000     -1.902   -1.406   -0.755
 B4N           CAJ    C    CR16      0.000     -3.834   -1.617    0.142
 B4N           HAJ    H    H         0.000     -4.181   -2.333   -0.593
 B4N           CAR    C    CR6       0.000     -4.672   -1.217    1.171
 B4N           OAP    O    O2        0.000     -5.934   -1.718    1.256
 B4N           PAW    P    P         0.000     -7.037   -0.849    0.470
 B4N           OAF    O    OP       -0.500     -6.753   -0.891   -0.985
 B4N           OAC    O    OP       -0.500     -6.990    0.555    0.943
 B4N           OAO    O    O2        0.000     -8.500   -1.462    0.749
 B4N           CAQ    C    CR6       0.000     -9.515   -0.734    0.214
 B4N           CAG    C    CR16      0.000     -9.959   -1.001   -1.073
 B4N           HAG    H    H         0.000     -9.497   -1.790   -1.652
 B4N           CAH    C    CR16      0.000    -10.108    0.278    0.953
 B4N           HAH    H    H         0.000     -9.762    0.490    1.957
 B4N           CAL    C    CR16      0.000    -11.142    1.017    0.408
 B4N           HAL    H    H         0.000    -11.606    1.806    0.986
 B4N           CAS    C    CR6       0.000    -11.582    0.748   -0.875
 B4N           CAK    C    CR16      0.000    -10.992   -0.260   -1.615
 B4N           HAK    H    H         0.000    -11.338   -0.468   -2.619
 B4N           NAU    N    N         1.000    -12.688    1.541   -1.457
 B4N           OAD    O    O         0.000    -13.078    1.304   -2.587
 B4N           OAA    O    O        -1.000    -13.209    2.429   -0.806
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
 B4N      OAB    n/a    NAV    START
 B4N      NAV    OAB    CAT    .
 B4N      OAE    NAV    .      .
 B4N      CAT    NAV    CAN    .
 B4N      CAM    CAT    CAI    .
 B4N      HAM    CAM    .      .
 B4N      CAI    CAM    HAI    .
 B4N      HAI    CAI    .      .
 B4N      CAN    CAT    CAJ    .
 B4N      HAN    CAN    .      .
 B4N      CAJ    CAN    CAR    .
 B4N      HAJ    CAJ    .      .
 B4N      CAR    CAJ    OAP    .
 B4N      OAP    CAR    PAW    .
 B4N      PAW    OAP    OAO    .
 B4N      OAF    PAW    .      .
 B4N      OAC    PAW    .      .
 B4N      OAO    PAW    CAQ    .
 B4N      CAQ    OAO    CAH    .
 B4N      CAG    CAQ    HAG    .
 B4N      HAG    CAG    .      .
 B4N      CAH    CAQ    CAL    .
 B4N      HAH    CAH    .      .
 B4N      CAL    CAH    CAS    .
 B4N      HAL    CAL    .      .
 B4N      CAS    CAL    NAU    .
 B4N      CAK    CAS    HAK    .
 B4N      HAK    CAK    .      .
 B4N      NAU    CAS    OAA    .
 B4N      OAD    NAU    .      .
 B4N      OAA    NAU    .      END
 B4N      CAG    CAK    .    ADD
 B4N      CAR    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
 B4N      CAG    CAK       double      1.390    0.020
 B4N      CAG    CAQ       single      1.390    0.020
 B4N      CAK    CAS       single      1.390    0.020
 B4N      NAU    CAS       single      1.400    0.020
 B4N      CAS    CAL       double      1.390    0.020
 B4N      OAD    NAU       double      1.220    0.020
 B4N      OAA    NAU       single      1.400    0.020
 B4N      CAL    CAH       single      1.390    0.020
 B4N      CAH    CAQ       double      1.390    0.020
 B4N      CAQ    OAO       single      1.370    0.020
 B4N      OAO    PAW       single      1.610    0.020
 B4N      OAF    PAW       deloc       1.510    0.020
 B4N      OAC    PAW       deloc       1.510    0.020
 B4N      PAW    OAP       single      1.610    0.020
 B4N      OAP    CAR       single      1.370    0.020
 B4N      CAR    CAI       double      1.390    0.020
 B4N      CAR    CAJ       single      1.390    0.020
 B4N      CAI    CAM       single      1.390    0.020
 B4N      CAM    CAT       double      1.390    0.020
 B4N      CAT    NAV       single      1.400    0.020
 B4N      CAN    CAT       single      1.390    0.020
 B4N      OAE    NAV       double      1.220    0.020
 B4N      NAV    OAB       single      1.400    0.020
 B4N      CAJ    CAN       double      1.390    0.020
 B4N      HAG    CAG       single      1.083    0.020
 B4N      HAK    CAK       single      1.083    0.020
 B4N      HAL    CAL       single      1.083    0.020
 B4N      HAH    CAH       single      1.083    0.020
 B4N      HAI    CAI       single      1.083    0.020
 B4N      HAM    CAM       single      1.083    0.020
 B4N      HAN    CAN       single      1.083    0.020
 B4N      HAJ    CAJ       single      1.083    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
 B4N      OAB    NAV    OAE     120.000    3.000
 B4N      OAB    NAV    CAT     120.000    3.000
 B4N      OAE    NAV    CAT     120.000    3.000
 B4N      NAV    CAT    CAM     120.000    3.000
 B4N      NAV    CAT    CAN     120.000    3.000
 B4N      CAM    CAT    CAN     120.000    3.000
 B4N      CAT    CAM    HAM     120.000    3.000
 B4N      CAT    CAM    CAI     120.000    3.000
 B4N      HAM    CAM    CAI     120.000    3.000
 B4N      CAM    CAI    HAI     120.000    3.000
 B4N      CAM    CAI    CAR     120.000    3.000
 B4N      HAI    CAI    CAR     120.000    3.000
 B4N      CAT    CAN    HAN     120.000    3.000
 B4N      CAT    CAN    CAJ     120.000    3.000
 B4N      HAN    CAN    CAJ     120.000    3.000
 B4N      CAN    CAJ    HAJ     120.000    3.000
 B4N      CAN    CAJ    CAR     120.000    3.000
 B4N      HAJ    CAJ    CAR     120.000    3.000
 B4N      CAJ    CAR    OAP     120.000    3.000
 B4N      CAJ    CAR    CAI     120.000    3.000
 B4N      OAP    CAR    CAI     120.000    3.000
 B4N      CAR    OAP    PAW     120.000    3.000
 B4N      OAP    PAW    OAF     108.200    3.000
 B4N      OAP    PAW    OAC     108.200    3.000
 B4N      OAP    PAW    OAO     102.600    3.000
 B4N      OAF    PAW    OAC     119.900    3.000
 B4N      OAF    PAW    OAO     108.200    3.000
 B4N      OAC    PAW    OAO     108.200    3.000
 B4N      PAW    OAO    CAQ     120.000    3.000
 B4N      OAO    CAQ    CAG     120.000    3.000
 B4N      OAO    CAQ    CAH     120.000    3.000
 B4N      CAG    CAQ    CAH     120.000    3.000
 B4N      CAQ    CAG    HAG     120.000    3.000
 B4N      CAQ    CAG    CAK     120.000    3.000
 B4N      HAG    CAG    CAK     120.000    3.000
 B4N      CAQ    CAH    HAH     120.000    3.000
 B4N      CAQ    CAH    CAL     120.000    3.000
 B4N      HAH    CAH    CAL     120.000    3.000
 B4N      CAH    CAL    HAL     120.000    3.000
 B4N      CAH    CAL    CAS     120.000    3.000
 B4N      HAL    CAL    CAS     120.000    3.000
 B4N      CAL    CAS    CAK     120.000    3.000
 B4N      CAL    CAS    NAU     120.000    3.000
 B4N      CAK    CAS    NAU     120.000    3.000
 B4N      CAS    CAK    HAK     120.000    3.000
 B4N      CAS    CAK    CAG     120.000    3.000
 B4N      HAK    CAK    CAG     120.000    3.000
 B4N      CAS    NAU    OAD     120.000    3.000
 B4N      CAS    NAU    OAA     120.000    3.000
 B4N      OAD    NAU    OAA     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
 B4N      var_1    OAB    NAV    CAT    CAN        0.012   20.000   1
 B4N      CONST_1  NAV    CAT    CAM    CAI      180.000    0.000   0
 B4N      CONST_2  CAT    CAM    CAI    CAR        0.000    0.000   0
 B4N      CONST_3  NAV    CAT    CAN    CAJ      180.000    0.000   0
 B4N      CONST_4  CAT    CAN    CAJ    CAR        0.000    0.000   0
 B4N      CONST_5  CAN    CAJ    CAR    OAP      180.000    0.000   0
 B4N      CONST_6  CAJ    CAR    CAI    CAM        0.000    0.000   0
 B4N      var_2    CAJ    CAR    OAP    PAW      -90.299   20.000   1
 B4N      var_3    CAR    OAP    PAW    OAO     -175.022   20.000   1
 B4N      var_4    OAP    PAW    OAO    CAQ      175.019   20.000   1
 B4N      var_5    PAW    OAO    CAQ    CAH      -89.996   20.000   1
 B4N      CONST_7  OAO    CAQ    CAG    CAK      180.000    0.000   0
 B4N      CONST_8  CAQ    CAG    CAK    CAS        0.000    0.000   0
 B4N      CONST_9  OAO    CAQ    CAH    CAL      180.000    0.000   0
 B4N      CONST_10 CAQ    CAH    CAL    CAS        0.000    0.000   0
 B4N      CONST_11 CAH    CAL    CAS    NAU      180.000    0.000   0
 B4N      CONST_12 CAL    CAS    CAK    CAG        0.000    0.000   0
 B4N      var_6    CAL    CAS    NAU    OAA       -0.043   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
 B4N      plan-1    CAG       0.020
 B4N      plan-1    CAK       0.020
 B4N      plan-1    CAQ       0.020
 B4N      plan-1    HAG       0.020
 B4N      plan-1    CAS       0.020
 B4N      plan-1    CAL       0.020
 B4N      plan-1    CAH       0.020
 B4N      plan-1    HAK       0.020
 B4N      plan-1    NAU       0.020
 B4N      plan-1    HAL       0.020
 B4N      plan-1    HAH       0.020
 B4N      plan-1    OAO       0.020
 B4N      plan-2    NAU       0.020
 B4N      plan-2    CAS       0.020
 B4N      plan-2    OAD       0.020
 B4N      plan-2    OAA       0.020
 B4N      plan-3    CAR       0.020
 B4N      plan-3    OAP       0.020
 B4N      plan-3    CAI       0.020
 B4N      plan-3    CAJ       0.020
 B4N      plan-3    CAM       0.020
 B4N      plan-3    CAT       0.020
 B4N      plan-3    CAN       0.020
 B4N      plan-3    HAI       0.020
 B4N      plan-3    HAM       0.020
 B4N      plan-3    NAV       0.020
 B4N      plan-3    HAN       0.020
 B4N      plan-3    HAJ       0.020
 B4N      plan-4    NAV       0.020
 B4N      plan-4    CAT       0.020
 B4N      plan-4    OAE       0.020
 B4N      plan-4    OAB       0.020
# ------------------------------------------------------
