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
PPQ      PPQ 'PHOSPHINOTHRICIN                    ' non-polymer        22  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPQ
#
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
 PPQ           OTP    O    OC       -0.500      0.000    0.000    0.000
 PPQ           CP     C    C         0.000     -1.022   -0.405   -0.596
 PPQ           OP     O    OC       -0.500     -0.978   -1.463   -1.264
 PPQ           CAP    C    CH1       0.000     -2.305    0.379   -0.510
 PPQ           HAP    H    H         0.000     -2.075    1.446   -0.385
 PPQ           NP     N    NH2       0.000     -3.080    0.186   -1.744
 PPQ           HNP2   H    H         0.000     -3.318    0.980   -2.327
 PPQ           HNP1   H    H         0.000     -3.382   -0.741   -2.019
 PPQ           CBP    C    CH2       0.000     -3.123   -0.110    0.686
 PPQ           HBP1   H    H         0.000     -2.547    0.032    1.603
 PPQ           HBP2   H    H         0.000     -3.352   -1.170    0.562
 PPQ           CGP    C    CH2       0.000     -4.425    0.688    0.773
 PPQ           HGP1   H    H         0.000     -5.000    0.546   -0.145
 PPQ           HGP2   H    H         0.000     -4.195    1.748    0.896
 PPQ           PDP    P    P         0.000     -5.401    0.106    2.199
 PPQ           OEA    O    O         0.000     -4.620    0.299    3.442
 PPQ           OEB    O    OH1       0.000     -5.738   -1.458    2.017
 PPQ           HEB    H    H         0.000     -6.245   -1.757    1.251
 PPQ           CEP    C    CH3       0.000     -6.953    1.055    2.303
 PPQ           HEP3   H    H         0.000     -6.732    2.084    2.424
 PPQ           HEP2   H    H         0.000     -7.513    0.918    1.414
 PPQ           HEP1   H    H         0.000     -7.521    0.718    3.131
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
 PPQ      OTP    n/a    CP     START
 PPQ      CP     OTP    CAP    .
 PPQ      OP     CP     .      .
 PPQ      CAP    CP     CBP    .
 PPQ      HAP    CAP    .      .
 PPQ      NP     CAP    HNP1   .
 PPQ      HNP2   NP     .      .
 PPQ      HNP1   NP     .      .
 PPQ      CBP    CAP    CGP    .
 PPQ      HBP1   CBP    .      .
 PPQ      HBP2   CBP    .      .
 PPQ      CGP    CBP    PDP    .
 PPQ      HGP1   CGP    .      .
 PPQ      HGP2   CGP    .      .
 PPQ      PDP    CGP    CEP    .
 PPQ      OEA    PDP    .      .
 PPQ      OEB    PDP    HEB    .
 PPQ      HEB    OEB    .      .
 PPQ      CEP    PDP    HEP1   .
 PPQ      HEP3   CEP    .      .
 PPQ      HEP2   CEP    .      .
 PPQ      HEP1   CEP    .      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
 PPQ      NP     CAP       single      1.450    0.020
 PPQ      HNP1   NP        single      1.010    0.020
 PPQ      HNP2   NP        single      1.010    0.020
 PPQ      CBP    CAP       single      1.524    0.020
 PPQ      CAP    CP        single      1.500    0.020
 PPQ      HAP    CAP       single      1.099    0.020
 PPQ      CGP    CBP       single      1.524    0.020
 PPQ      HBP1   CBP       single      1.092    0.020
 PPQ      HBP2   CBP       single      1.092    0.020
 PPQ      PDP    CGP       single      1.812    0.020
 PPQ      HGP1   CGP       single      1.092    0.020
 PPQ      HGP2   CGP       single      1.092    0.020
 PPQ      CEP    PDP       single      1.812    0.020
 PPQ      OEA    PDP       double      1.480    0.020
 PPQ      OEB    PDP       single      1.610    0.020
 PPQ      HEP1   CEP       single      1.059    0.020
 PPQ      HEP2   CEP       single      1.059    0.020
 PPQ      HEP3   CEP       single      1.059    0.020
 PPQ      HEB    OEB       single      0.967    0.020
 PPQ      OP     CP        deloc       1.250    0.020
 PPQ      CP     OTP       deloc       1.250    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
 PPQ      OTP    CP     OP      123.000    3.000
 PPQ      OTP    CP     CAP     118.500    3.000
 PPQ      OP     CP     CAP     118.500    3.000
 PPQ      CP     CAP    HAP     108.810    3.000
 PPQ      CP     CAP    NP      109.470    3.000
 PPQ      CP     CAP    CBP     109.470    3.000
 PPQ      HAP    CAP    NP      109.470    3.000
 PPQ      HAP    CAP    CBP     108.340    3.000
 PPQ      NP     CAP    CBP     109.470    3.000
 PPQ      CAP    NP     HNP2    120.000    3.000
 PPQ      CAP    NP     HNP1    120.000    3.000
 PPQ      HNP2   NP     HNP1    120.000    3.000
 PPQ      CAP    CBP    HBP1    109.470    3.000
 PPQ      CAP    CBP    HBP2    109.470    3.000
 PPQ      CAP    CBP    CGP     111.000    3.000
 PPQ      HBP1   CBP    HBP2    107.900    3.000
 PPQ      HBP1   CBP    CGP     109.470    3.000
 PPQ      HBP2   CBP    CGP     109.470    3.000
 PPQ      CBP    CGP    HGP1    109.470    3.000
 PPQ      CBP    CGP    HGP2    109.470    3.000
 PPQ      CBP    CGP    PDP     109.500    3.000
 PPQ      HGP1   CGP    HGP2    107.900    3.000
 PPQ      HGP1   CGP    PDP     109.500    3.000
 PPQ      HGP2   CGP    PDP     109.500    3.000
 PPQ      CGP    PDP    OEA     109.500    3.000
 PPQ      CGP    PDP    OEB     109.500    3.000
 PPQ      CGP    PDP    CEP     109.500    3.000
 PPQ      OEA    PDP    OEB     109.500    3.000
 PPQ      OEA    PDP    CEP     109.500    3.000
 PPQ      OEB    PDP    CEP     109.500    3.000
 PPQ      PDP    OEB    HEB     120.000    3.000
 PPQ      PDP    CEP    HEP3    109.500    3.000
 PPQ      PDP    CEP    HEP2    109.500    3.000
 PPQ      PDP    CEP    HEP1    109.500    3.000
 PPQ      HEP3   CEP    HEP2    109.470    3.000
 PPQ      HEP3   CEP    HEP1    109.470    3.000
 PPQ      HEP2   CEP    HEP1    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
 PPQ      var_1    OTP    CP     CAP    CBP      -90.006   20.000   3
 PPQ      var_2    CP     CAP    NP     HNP1      60.068   20.000   1
 PPQ      var_3    CP     CAP    CBP    CGP      179.978   20.000   3
 PPQ      var_4    CAP    CBP    CGP    PDP      179.991   20.000   3
 PPQ      var_5    CBP    CGP    PDP    CEP     -179.990   20.000   1
 PPQ      var_6    CGP    PDP    OEB    HEB      -60.057   20.000   1
 PPQ      var_7    CGP    PDP    CEP    HEP1     179.992   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
 PPQ      chir_01  CAP    NP     CBP    CP        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
 PPQ      plan-1    NP        0.020
 PPQ      plan-1    CAP       0.020
 PPQ      plan-1    HNP1      0.020
 PPQ      plan-1    HNP2      0.020
 PPQ      plan-2    CP        0.020
 PPQ      plan-2    CAP       0.020
 PPQ      plan-2    OP        0.020
 PPQ      plan-2    OTP       0.020
# ------------------------------------------------------
