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
DI9      DI9 'DICYCLOPENTYL PHOSPHORAMIDATE       ' non-polymer        35  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DI9
#
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
 DI9           OAA    O    O         0.000      0.000    0.000    0.000
 DI9           PAE    P    P         0.000     -1.194    0.523   -0.701
 DI9           NAM    N    NH2       0.000     -1.393    2.152   -0.332
 DI9           HAM2   H    H         0.000     -0.738    2.595    0.282
 DI9           HAM1   H    H         0.000     -2.162    2.651   -0.733
 DI9           OAD    O    O2        0.000     -2.496   -0.297   -0.229
 DI9           CAC    C    CH1       0.000     -2.482   -0.306    1.201
 DI9           HAC    H    H         0.000     -1.590    0.217    1.572
 DI9           CAL    C    CH2       0.000     -2.497   -1.759    1.720
 DI9           HAL1   H    H         0.000     -1.499   -2.107    1.993
 DI9           HAL2   H    H         0.000     -2.935   -2.449    0.995
 DI9           CAK    C    CH2       0.000     -3.390   -1.701    2.985
 DI9           HAK1   H    H         0.000     -2.858   -1.320    3.859
 DI9           HAK2   H    H         0.000     -3.842   -2.665    3.227
 DI9           CAJ    C    CH2       0.000     -4.497   -0.698    2.575
 DI9           HAJ2   H    H         0.000     -4.963   -0.226    3.442
 DI9           HAJ1   H    H         0.000     -5.268   -1.168    1.960
 DI9           CAB    C    CH2       0.000     -3.753    0.368    1.744
 DI9           HAB2   H    H         0.000     -4.393    0.707    0.927
 DI9           HAB1   H    H         0.000     -3.500    1.217    2.382
 DI9           OAF    O    O2        0.000     -1.001    0.353   -2.291
 DI9           CAG    C    CH1       0.000      0.327    0.786   -2.594
 DI9           HAG    H    H         0.000      0.828    1.132   -1.679
 DI9           CAN    C    CH2       0.000      0.287    1.921   -3.637
 DI9           HAN1   H    H         0.000      0.379    2.906   -3.174
 DI9           HAN2   H    H         0.000     -0.621    1.889   -4.243
 DI9           CAO    C    CH2       0.000      1.520    1.654   -4.536
 DI9           HAO1   H    H         0.000      2.452    2.005   -4.089
 DI9           HAO2   H    H         0.000      1.413    2.083   -5.535
 DI9           CAI    C    CH2       0.000      1.542    0.109   -4.635
 DI9           HAI1   H    H         0.000      2.539   -0.271   -4.869
 DI9           HAI2   H    H         0.000      0.830   -0.264   -5.374
 DI9           CAH    C    CH2       0.000      1.125   -0.366   -3.229
 DI9           HAH2   H    H         0.000      2.002   -0.584   -2.616
 DI9           HAH1   H    H         0.000      0.495   -1.256   -3.291
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
 DI9      OAA    n/a    PAE    START
 DI9      PAE    OAA    OAF    .
 DI9      NAM    PAE    HAM1   .
 DI9      HAM2   NAM    .      .
 DI9      HAM1   NAM    .      .
 DI9      OAD    PAE    CAC    .
 DI9      CAC    OAD    CAB    .
 DI9      HAC    CAC    .      .
 DI9      CAL    CAC    CAK    .
 DI9      HAL1   CAL    .      .
 DI9      HAL2   CAL    .      .
 DI9      CAK    CAL    CAJ    .
 DI9      HAK1   CAK    .      .
 DI9      HAK2   CAK    .      .
 DI9      CAJ    CAK    HAJ1   .
 DI9      HAJ2   CAJ    .      .
 DI9      HAJ1   CAJ    .      .
 DI9      CAB    CAC    HAB1   .
 DI9      HAB2   CAB    .      .
 DI9      HAB1   CAB    .      .
 DI9      OAF    PAE    CAG    .
 DI9      CAG    OAF    CAN    .
 DI9      HAG    CAG    .      .
 DI9      CAN    CAG    CAO    .
 DI9      HAN1   CAN    .      .
 DI9      HAN2   CAN    .      .
 DI9      CAO    CAN    CAI    .
 DI9      HAO1   CAO    .      .
 DI9      HAO2   CAO    .      .
 DI9      CAI    CAO    CAH    .
 DI9      HAI1   CAI    .      .
 DI9      HAI2   CAI    .      .
 DI9      CAH    CAI    HAH1   .
 DI9      HAH2   CAH    .      .
 DI9      HAH1   CAH    .      END
 DI9      CAB    CAJ    .    ADD
 DI9      CAG    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
 DI9      CAB    CAJ       single      1.524    0.020
 DI9      CAB    CAC       single      1.524    0.020
 DI9      HAB1   CAB       single      1.092    0.020
 DI9      HAB2   CAB       single      1.092    0.020
 DI9      CAJ    CAK       single      1.524    0.020
 DI9      HAJ1   CAJ       single      1.092    0.020
 DI9      HAJ2   CAJ       single      1.092    0.020
 DI9      CAK    CAL       single      1.524    0.020
 DI9      HAK1   CAK       single      1.092    0.020
 DI9      HAK2   CAK       single      1.092    0.020
 DI9      CAL    CAC       single      1.524    0.020
 DI9      HAL1   CAL       single      1.092    0.020
 DI9      HAL2   CAL       single      1.092    0.020
 DI9      CAC    OAD       single      1.426    0.020
 DI9      HAC    CAC       single      1.099    0.020
 DI9      OAD    PAE       single      1.610    0.020
 DI9      NAM    PAE       single      1.750    0.020
 DI9      PAE    OAA       double      1.480    0.020
 DI9      OAF    PAE       single      1.610    0.020
 DI9      HAM1   NAM       single      1.010    0.020
 DI9      HAM2   NAM       single      1.010    0.020
 DI9      CAG    OAF       single      1.426    0.020
 DI9      CAG    CAH       single      1.524    0.020
 DI9      CAN    CAG       single      1.524    0.020
 DI9      HAG    CAG       single      1.099    0.020
 DI9      CAH    CAI       single      1.524    0.020
 DI9      HAH1   CAH       single      1.092    0.020
 DI9      HAH2   CAH       single      1.092    0.020
 DI9      CAI    CAO       single      1.524    0.020
 DI9      HAI1   CAI       single      1.092    0.020
 DI9      HAI2   CAI       single      1.092    0.020
 DI9      CAO    CAN       single      1.524    0.020
 DI9      HAO1   CAO       single      1.092    0.020
 DI9      HAO2   CAO       single      1.092    0.020
 DI9      HAN1   CAN       single      1.092    0.020
 DI9      HAN2   CAN       single      1.092    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
 DI9      OAA    PAE    OAD     109.500    3.000
 DI9      OAA    PAE    NAM     109.500    3.000
 DI9      OAA    PAE    OAF     109.500    3.000
 DI9      OAD    PAE    NAM     109.500    3.000
 DI9      OAD    PAE    OAF     102.600    3.000
 DI9      NAM    PAE    OAF     109.500    3.000
 DI9      PAE    OAD    CAC     120.500    3.000
 DI9      OAD    CAC    HAC     109.470    3.000
 DI9      OAD    CAC    CAL     109.470    3.000
 DI9      OAD    CAC    CAB     109.470    3.000
 DI9      HAC    CAC    CAL     108.340    3.000
 DI9      HAC    CAC    CAB     108.340    3.000
 DI9      CAL    CAC    CAB     109.470    3.000
 DI9      CAC    CAL    HAL1    109.470    3.000
 DI9      CAC    CAL    HAL2    109.470    3.000
 DI9      CAC    CAL    CAK     111.000    3.000
 DI9      HAL1   CAL    HAL2    107.900    3.000
 DI9      HAL1   CAL    CAK     109.470    3.000
 DI9      HAL2   CAL    CAK     109.470    3.000
 DI9      CAL    CAK    HAK1    109.470    3.000
 DI9      CAL    CAK    HAK2    109.470    3.000
 DI9      CAL    CAK    CAJ     111.000    3.000
 DI9      HAK1   CAK    HAK2    107.900    3.000
 DI9      HAK1   CAK    CAJ     109.470    3.000
 DI9      HAK2   CAK    CAJ     109.470    3.000
 DI9      CAK    CAJ    HAJ2    109.470    3.000
 DI9      CAK    CAJ    HAJ1    109.470    3.000
 DI9      CAK    CAJ    CAB     111.000    3.000
 DI9      HAJ2   CAJ    HAJ1    107.900    3.000
 DI9      HAJ2   CAJ    CAB     109.470    3.000
 DI9      HAJ1   CAJ    CAB     109.470    3.000
 DI9      CAC    CAB    HAB2    109.470    3.000
 DI9      CAC    CAB    HAB1    109.470    3.000
 DI9      CAC    CAB    CAJ     111.000    3.000
 DI9      HAB2   CAB    HAB1    107.900    3.000
 DI9      HAB2   CAB    CAJ     109.470    3.000
 DI9      HAB1   CAB    CAJ     109.470    3.000
 DI9      PAE    NAM    HAM2    120.000    3.000
 DI9      PAE    NAM    HAM1    120.000    3.000
 DI9      HAM2   NAM    HAM1    120.000    3.000
 DI9      PAE    OAF    CAG     120.500    3.000
 DI9      OAF    CAG    HAG     109.470    3.000
 DI9      OAF    CAG    CAN     109.470    3.000
 DI9      OAF    CAG    CAH     109.470    3.000
 DI9      HAG    CAG    CAN     108.340    3.000
 DI9      HAG    CAG    CAH     108.340    3.000
 DI9      CAN    CAG    CAH     109.470    3.000
 DI9      CAG    CAN    HAN1    109.470    3.000
 DI9      CAG    CAN    HAN2    109.470    3.000
 DI9      CAG    CAN    CAO     111.000    3.000
 DI9      HAN1   CAN    HAN2    107.900    3.000
 DI9      HAN1   CAN    CAO     109.470    3.000
 DI9      HAN2   CAN    CAO     109.470    3.000
 DI9      CAN    CAO    HAO1    109.470    3.000
 DI9      CAN    CAO    HAO2    109.470    3.000
 DI9      CAN    CAO    CAI     111.000    3.000
 DI9      HAO1   CAO    HAO2    107.900    3.000
 DI9      HAO1   CAO    CAI     109.470    3.000
 DI9      HAO2   CAO    CAI     109.470    3.000
 DI9      CAO    CAI    HAI1    109.470    3.000
 DI9      CAO    CAI    HAI2    109.470    3.000
 DI9      CAO    CAI    CAH     111.000    3.000
 DI9      HAI1   CAI    HAI2    107.900    3.000
 DI9      HAI1   CAI    CAH     109.470    3.000
 DI9      HAI2   CAI    CAH     109.470    3.000
 DI9      CAI    CAH    HAH2    109.470    3.000
 DI9      CAI    CAH    HAH1    109.470    3.000
 DI9      CAI    CAH    CAG     111.000    3.000
 DI9      HAH2   CAH    HAH1    107.900    3.000
 DI9      HAH2   CAH    CAG     109.470    3.000
 DI9      HAH1   CAH    CAG     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
 DI9      var_1    OAA    PAE    OAD    CAC       50.030   20.000   1
 DI9      var_2    PAE    OAD    CAC    CAB      119.978   20.000   1
 DI9      var_3    OAD    CAC    CAL    CAK     -150.000   20.000   3
 DI9      var_4    CAC    CAL    CAK    CAJ       30.000   20.000   3
 DI9      var_5    CAL    CAK    CAJ    CAB      -30.000   20.000   3
 DI9      var_6    OAD    CAC    CAB    CAJ      120.000   20.000   3
 DI9      var_7    CAC    CAB    CAJ    CAK       30.000   20.000   3
 DI9      var_8    OAA    PAE    NAM    HAM1    -179.988   20.000   1
 DI9      var_9    OAA    PAE    OAF    CAG      -44.990   20.000   1
 DI9      var_10   PAE    OAF    CAG    CAN     -122.845   20.000   1
 DI9      var_11   OAF    CAG    CAH    CAI      120.000   20.000   3
 DI9      var_12   OAF    CAG    CAN    CAO     -150.000   20.000   3
 DI9      var_13   CAG    CAN    CAO    CAI       30.000   20.000   3
 DI9      var_14   CAN    CAO    CAI    CAH      -30.000   20.000   3
 DI9      var_15   CAO    CAI    CAH    CAG       30.000   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
 DI9      chir_01  CAC    CAB    CAL    OAD       negativ
 DI9      chir_02  CAG    OAF    CAH    CAN       negativ
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
 DI9      plan-1    NAM       0.020
 DI9      plan-1    PAE       0.000
 DI9      plan-1    HAM1      0.000
 DI9      plan-1    HAM2      0.000
# ------------------------------------------------------
