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
1IP      1IP 'N~2~-(PHOSPHONOACETYL)-L-ASPARAGINE ' non-polymer        26  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_1IP
#
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
 1IP           OD1    O    O         0.000      0.000    0.000    0.000
 1IP           CG     C    C         0.000     -0.899    0.203    0.812
 1IP           ND2    N    NH2       0.000     -0.880   -0.257    2.109
 1IP           HD22   H    H         0.000     -1.651   -0.061    2.744
 1IP           HD21   H    H         0.000     -0.093   -0.802    2.458
 1IP           CB     C    CH2       0.000     -2.134    1.015    0.472
 1IP           HB1    H    H         0.000     -2.494    1.471    1.397
 1IP           HB2    H    H         0.000     -2.888    0.323    0.092
 1IP           CA     C    CH1       0.000     -1.871    2.104   -0.566
 1IP           HA     H    H         0.000     -1.545    1.612   -1.493
 1IP           C      C    C         0.000     -3.113    2.915   -0.885
 1IP           O      O    OC       -0.500     -3.765    2.418   -1.830
 1IP           O1     O    OC       -0.500     -3.481    3.940   -0.270
 1IP           N      N    NH1       0.000     -0.830    3.016   -0.163
 1IP           HN     H    H         0.000     -0.701    3.193    0.823
 1IP           CAM    C    C         0.000      0.003    3.662   -1.063
 1IP           OAC    O    O         0.000     -0.036    3.544   -2.285
 1IP           CAJ    C    CH2       0.000      0.998    4.560   -0.372
 1IP           HAJ1   H    H         0.000      1.568    3.936    0.320
 1IP           HAJ2   H    H         0.000      0.426    5.299    0.193
 1IP           PAP    P    P         0.000      2.130    5.403   -1.495
 1IP           OAG    O    O         0.000      1.449    6.285   -2.483
 1IP           OAE    O    OH1       0.000      3.152    6.130   -0.483
 1IP           HOAE   H    H         0.000      3.858    6.692   -0.830
 1IP           OAH    O    OH1       0.000      2.989    4.186   -2.105
 1IP           HOAH   H    H         0.000      3.664    4.358   -2.776
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
 1IP      OD1    n/a    CG     START
 1IP      CG     OD1    CB     .
 1IP      ND2    CG     HD21   .
 1IP      HD22   ND2    .      .
 1IP      HD21   ND2    .      .
 1IP      CB     CG     CA     .
 1IP      HB1    CB     .      .
 1IP      HB2    CB     .      .
 1IP      CA     CB     N      .
 1IP      HA     CA     .      .
 1IP      C      CA     O1     .
 1IP      O      C      .      .
 1IP      O1     C      .      .
 1IP      N      CA     CAM    .
 1IP      HN     N      .      .
 1IP      CAM    N      CAJ    .
 1IP      OAC    CAM    .      .
 1IP      CAJ    CAM    PAP    .
 1IP      HAJ1   CAJ    .      .
 1IP      HAJ2   CAJ    .      .
 1IP      PAP    CAJ    OAH    .
 1IP      OAG    PAP    .      .
 1IP      OAE    PAP    HOAE   .
 1IP      HOAE   OAE    .      .
 1IP      OAH    PAP    HOAH   .
 1IP      HOAH   OAH    .      END
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
 1IP      OAG    PAP       double      1.480    0.020
 1IP      OAH    PAP       single      1.610    0.020
 1IP      PAP    CAJ       single      1.812    0.020
 1IP      OAE    PAP       single      1.610    0.020
 1IP      HOAH   OAH       single      0.967    0.020
 1IP      HOAE   OAE       single      0.967    0.020
 1IP      CAJ    CAM       single      1.510    0.020
 1IP      HAJ1   CAJ       single      1.092    0.020
 1IP      HAJ2   CAJ       single      1.092    0.020
 1IP      CAM    N         single      1.330    0.020
 1IP      OAC    CAM       double      1.220    0.020
 1IP      N      CA        single      1.450    0.020
 1IP      HN     N         single      1.010    0.020
 1IP      CA     CB        single      1.524    0.020
 1IP      C      CA        single      1.500    0.020
 1IP      HA     CA        single      1.099    0.020
 1IP      O1     C         deloc       1.250    0.020
 1IP      O      C         deloc       1.250    0.020
 1IP      CB     CG        single      1.510    0.020
 1IP      HB1    CB        single      1.092    0.020
 1IP      HB2    CB        single      1.092    0.020
 1IP      CG     OD1       double      1.220    0.020
 1IP      ND2    CG        single      1.332    0.020
 1IP      HD21   ND2       single      1.010    0.020
 1IP      HD22   ND2       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
 1IP      OD1    CG     ND2     123.000    3.000
 1IP      OD1    CG     CB      120.500    3.000
 1IP      ND2    CG     CB      116.500    3.000
 1IP      CG     ND2    HD22    120.000    3.000
 1IP      CG     ND2    HD21    120.000    3.000
 1IP      HD22   ND2    HD21    120.000    3.000
 1IP      CG     CB     HB1     109.470    3.000
 1IP      CG     CB     HB2     109.470    3.000
 1IP      CG     CB     CA      109.470    3.000
 1IP      HB1    CB     HB2     107.900    3.000
 1IP      HB1    CB     CA      109.470    3.000
 1IP      HB2    CB     CA      109.470    3.000
 1IP      CB     CA     HA      108.340    3.000
 1IP      CB     CA     C       109.470    3.000
 1IP      CB     CA     N       110.000    3.000
 1IP      HA     CA     C       108.810    3.000
 1IP      HA     CA     N       108.550    3.000
 1IP      C      CA     N       111.600    3.000
 1IP      CA     C      O       118.500    3.000
 1IP      CA     C      O1      118.500    3.000
 1IP      O      C      O1      123.000    3.000
 1IP      CA     N      HN      118.500    3.000
 1IP      CA     N      CAM     121.500    3.000
 1IP      HN     N      CAM     120.000    3.000
 1IP      N      CAM    OAC     123.000    3.000
 1IP      N      CAM    CAJ     116.500    3.000
 1IP      OAC    CAM    CAJ     120.500    3.000
 1IP      CAM    CAJ    HAJ1    109.470    3.000
 1IP      CAM    CAJ    HAJ2    109.470    3.000
 1IP      CAM    CAJ    PAP     109.500    3.000
 1IP      HAJ1   CAJ    HAJ2    107.900    3.000
 1IP      HAJ1   CAJ    PAP     109.500    3.000
 1IP      HAJ2   CAJ    PAP     109.500    3.000
 1IP      CAJ    PAP    OAG     109.500    3.000
 1IP      CAJ    PAP    OAE     109.500    3.000
 1IP      CAJ    PAP    OAH     109.500    3.000
 1IP      OAG    PAP    OAE     109.500    3.000
 1IP      OAG    PAP    OAH     109.500    3.000
 1IP      OAE    PAP    OAH     109.500    3.000
 1IP      PAP    OAE    HOAE    120.000    3.000
 1IP      PAP    OAH    HOAH    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
 1IP      CONST_1  OD1    CG     ND2    HD21       0.000    0.000   0
 1IP      var_1    OD1    CG     CB     CA       -30.521   20.000   3
 1IP      var_2    CG     CB     CA     N        -56.816   20.000   3
 1IP      var_3    CB     CA     C      O1        88.434   20.000   3
 1IP      var_4    CB     CA     N      CAM      149.612   20.000   3
 1IP      CONST_2  CA     N      CAM    CAJ      180.000    0.000   0
 1IP      var_5    N      CAM    CAJ    PAP      178.880   20.000   3
 1IP      var_6    CAM    CAJ    PAP    OAH      -66.149   20.000   1
 1IP      var_7    CAJ    PAP    OAE    HOAE    -177.693   20.000   1
 1IP      var_8    CAJ    PAP    OAH    HOAH     177.697   20.000   1
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
 1IP      chir_01  CA     N      C      CB        positiv
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
 1IP      plan-1    CAM       0.020
 1IP      plan-1    CAJ       0.020
 1IP      plan-1    OAC       0.020
 1IP      plan-1    N         0.020
 1IP      plan-1    HN        0.020
 1IP      plan-2    N         0.020
 1IP      plan-2    CAM       0.020
 1IP      plan-2    CA        0.020
 1IP      plan-2    HN        0.020
 1IP      plan-3    C         0.020
 1IP      plan-3    CA        0.020
 1IP      plan-3    O1        0.020
 1IP      plan-3    O         0.020
 1IP      plan-4    CG        0.020
 1IP      plan-4    CB        0.020
 1IP      plan-4    OD1       0.020
 1IP      plan-4    ND2       0.020
 1IP      plan-4    HD22      0.020
 1IP      plan-4    HD21      0.020
 1IP      plan-5    ND2       0.020
 1IP      plan-5    CG        0.020
 1IP      plan-5    HD21      0.020
 1IP      plan-5    HD22      0.020
# ------------------------------------------------------
