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
PL6      PL6 '"(E)-N-({3-hydroxy-2-methyl-5-[(phos' non-polymer        38  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PL6
#
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
 PL6           OE1    O    OC       -0.500      0.000    0.000    0.000
 PL6           CD     C    C         0.000     -0.996   -0.484   -0.582
 PL6           OE2    O    OC       -0.500     -0.877   -0.962   -1.732
 PL6           CG     C    CH2       0.000     -2.339   -0.493    0.102
 PL6           HG     H    H         0.000     -2.687   -1.522    0.205
 PL6           HGA    H    H         0.000     -3.055    0.074   -0.496
 PL6           CB     C    CH2       0.000     -2.210    0.145    1.487
 PL6           HB     H    H         0.000     -1.860    1.174    1.381
 PL6           HBA    H    H         0.000     -1.493   -0.422    2.083
 PL6           CA     C    CH1       0.000     -3.573    0.137    2.181
 PL6           HA     H    H         0.000     -3.965   -0.890    2.206
 PL6           C      C    C         0.000     -3.422    0.652    3.590
 PL6           O      O    OC       -0.500     -4.050    1.670    3.954
 PL6           OXT    O    OC       -0.500     -2.669    0.060    4.395
 PL6           N      N    N         0.000     -4.502    0.996    1.444
 PL6           CAJ    C    C1        0.000     -5.587    0.499    0.947
 PL6           HAJ    H    H         0.000     -5.809   -0.547    1.075
 PL6           CAW    C    CR6       0.000     -6.523    1.364    0.204
 PL6           CAV    C    CR6       0.000     -6.254    2.731    0.020
 PL6           OAH    O    OH1       0.000     -5.122    3.285    0.525
 PL6           HOAH   H    H         0.000     -5.293    3.603    1.422
 PL6           CAT    C    CR6       0.000     -7.167    3.505   -0.680
 PL6           CAA    C    CH3       0.000     -6.898    4.975   -0.880
 PL6           HAAB   H    H         0.000     -5.853    5.141   -0.917
 PL6           HAAA   H    H         0.000     -7.338    5.294   -1.789
 PL6           HAA    H    H         0.000     -7.314    5.523   -0.075
 PL6           NAO    N    NRD6      0.000     -8.267    2.972   -1.171
 PL6           CAK    C    CR16      0.000     -8.553    1.694   -1.025
 PL6           HAK    H    H         0.000     -9.470    1.301   -1.447
 PL6           CAU    C    CR6       0.000     -7.703    0.847   -0.343
 PL6           CAN    C    CH2       0.000     -8.043   -0.613   -0.185
 PL6           HAN    H    H         0.000     -8.115   -0.855    0.878
 PL6           HANA   H    H         0.000     -7.260   -1.220   -0.643
 PL6           OAQ    O    O2        0.000     -9.293   -0.883   -0.823
 PL6           PAY    P    P         0.000     -9.965   -2.345   -0.851
 PL6           OAE    O    OP       -0.666     -8.983   -3.341   -1.429
 PL6           OAI    O    OP       -0.666    -11.212   -2.310   -1.707
 PL6           OAD    O    OP       -0.666    -10.332   -2.758    0.557
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
 PL6      OE1    n/a    CD     START
 PL6      CD     OE1    CG     .
 PL6      OE2    CD     .      .
 PL6      CG     CD     CB     .
 PL6      HG     CG     .      .
 PL6      HGA    CG     .      .
 PL6      CB     CG     CA     .
 PL6      HB     CB     .      .
 PL6      HBA    CB     .      .
 PL6      CA     CB     N      .
 PL6      HA     CA     .      .
 PL6      C      CA     OXT    .
 PL6      O      C      .      .
 PL6      OXT    C      .      .
 PL6      N      CA     CAJ    .
 PL6      CAJ    N      CAW    .
 PL6      HAJ    CAJ    .      .
 PL6      CAW    CAJ    CAU    .
 PL6      CAV    CAW    CAT    .
 PL6      OAH    CAV    HOAH   .
 PL6      HOAH   OAH    .      .
 PL6      CAT    CAV    NAO    .
 PL6      CAA    CAT    HAA    .
 PL6      HAAB   CAA    .      .
 PL6      HAAA   CAA    .      .
 PL6      HAA    CAA    .      .
 PL6      NAO    CAT    CAK    .
 PL6      CAK    NAO    HAK    .
 PL6      HAK    CAK    .      .
 PL6      CAU    CAW    CAN    .
 PL6      CAN    CAU    OAQ    .
 PL6      HAN    CAN    .      .
 PL6      HANA   CAN    .      .
 PL6      OAQ    CAN    PAY    .
 PL6      PAY    OAQ    OAD    .
 PL6      OAE    PAY    .      .
 PL6      OAI    PAY    .      .
 PL6      OAD    PAY    .      END
 PL6      CAU    CAK    .    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
 PL6      OAE    PAY       deloc       1.510    0.020
 PL6      OAI    PAY       deloc       1.510    0.020
 PL6      PAY    OAQ       single      1.610    0.020
 PL6      OAD    PAY       deloc       1.510    0.020
 PL6      OAQ    CAN       single      1.426    0.020
 PL6      CAN    CAU       single      1.511    0.020
 PL6      HAN    CAN       single      1.092    0.020
 PL6      HANA   CAN       single      1.092    0.020
 PL6      CAU    CAW       double      1.487    0.020
 PL6      CAU    CAK       single      1.390    0.020
 PL6      CAK    NAO       double      1.337    0.020
 PL6      HAK    CAK       single      1.083    0.020
 PL6      NAO    CAT       single      1.350    0.020
 PL6      CAT    CAV       double      1.487    0.020
 PL6      CAA    CAT       single      1.506    0.020
 PL6      HAA    CAA       single      1.059    0.020
 PL6      HAAA   CAA       single      1.059    0.020
 PL6      HAAB   CAA       single      1.059    0.020
 PL6      OAH    CAV       single      1.362    0.020
 PL6      CAV    CAW       single      1.487    0.020
 PL6      HOAH   OAH       single      0.967    0.020
 PL6      CAW    CAJ       single      1.480    0.020
 PL6      CAJ    N         double      1.260    0.020
 PL6      HAJ    CAJ       single      1.077    0.020
 PL6      N      CA        single      1.455    0.020
 PL6      C      CA        single      1.500    0.020
 PL6      CA     CB        single      1.524    0.020
 PL6      HA     CA        single      1.099    0.020
 PL6      O      C         deloc       1.250    0.020
 PL6      OXT    C         deloc       1.250    0.020
 PL6      CB     CG        single      1.524    0.020
 PL6      HB     CB        single      1.092    0.020
 PL6      HBA    CB        single      1.092    0.020
 PL6      CG     CD        single      1.510    0.020
 PL6      HG     CG        single      1.092    0.020
 PL6      HGA    CG        single      1.092    0.020
 PL6      CD     OE1       deloc       1.250    0.020
 PL6      OE2    CD        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
 PL6      OE1    CD     OE2     123.000    3.000
 PL6      OE1    CD     CG      118.500    3.000
 PL6      OE2    CD     CG      118.500    3.000
 PL6      CD     CG     HG      109.470    3.000
 PL6      CD     CG     HGA     109.470    3.000
 PL6      CD     CG     CB      109.470    3.000
 PL6      HG     CG     HGA     107.900    3.000
 PL6      HG     CG     CB      109.470    3.000
 PL6      HGA    CG     CB      109.470    3.000
 PL6      CG     CB     HB      109.470    3.000
 PL6      CG     CB     HBA     109.470    3.000
 PL6      CG     CB     CA      111.000    3.000
 PL6      HB     CB     HBA     107.900    3.000
 PL6      HB     CB     CA      109.470    3.000
 PL6      HBA    CB     CA      109.470    3.000
 PL6      CB     CA     HA      108.340    3.000
 PL6      CB     CA     C       109.470    3.000
 PL6      CB     CA     N       105.000    3.000
 PL6      HA     CA     C       108.810    3.000
 PL6      HA     CA     N       109.470    3.000
 PL6      C      CA     N       111.600    3.000
 PL6      CA     C      O       118.500    3.000
 PL6      CA     C      OXT     118.500    3.000
 PL6      O      C      OXT     123.000    3.000
 PL6      CA     N      CAJ     120.000    3.000
 PL6      N      CAJ    HAJ     120.000    3.000
 PL6      N      CAJ    CAW     120.000    3.000
 PL6      HAJ    CAJ    CAW     120.000    3.000
 PL6      CAJ    CAW    CAV     120.000    3.000
 PL6      CAJ    CAW    CAU     120.000    3.000
 PL6      CAV    CAW    CAU     120.000    3.000
 PL6      CAW    CAV    OAH     120.000    3.000
 PL6      CAW    CAV    CAT     120.000    3.000
 PL6      OAH    CAV    CAT     120.000    3.000
 PL6      CAV    OAH    HOAH    109.470    3.000
 PL6      CAV    CAT    CAA     120.000    3.000
 PL6      CAV    CAT    NAO     120.000    3.000
 PL6      CAA    CAT    NAO     120.000    3.000
 PL6      CAT    CAA    HAAB    109.470    3.000
 PL6      CAT    CAA    HAAA    109.470    3.000
 PL6      CAT    CAA    HAA     109.470    3.000
 PL6      HAAB   CAA    HAAA    109.470    3.000
 PL6      HAAB   CAA    HAA     109.470    3.000
 PL6      HAAA   CAA    HAA     109.470    3.000
 PL6      CAT    NAO    CAK     120.000    3.000
 PL6      NAO    CAK    HAK     120.000    3.000
 PL6      NAO    CAK    CAU     120.000    3.000
 PL6      HAK    CAK    CAU     120.000    3.000
 PL6      CAW    CAU    CAN     120.000    3.000
 PL6      CAW    CAU    CAK     120.000    3.000
 PL6      CAN    CAU    CAK     120.000    3.000
 PL6      CAU    CAN    HAN     109.470    3.000
 PL6      CAU    CAN    HANA    109.470    3.000
 PL6      CAU    CAN    OAQ     109.470    3.000
 PL6      HAN    CAN    HANA    107.900    3.000
 PL6      HAN    CAN    OAQ     109.470    3.000
 PL6      HANA   CAN    OAQ     109.470    3.000
 PL6      CAN    OAQ    PAY     120.500    3.000
 PL6      OAQ    PAY    OAE     108.200    3.000
 PL6      OAQ    PAY    OAI     108.200    3.000
 PL6      OAQ    PAY    OAD     108.200    3.000
 PL6      OAE    PAY    OAI     119.900    3.000
 PL6      OAE    PAY    OAD     119.900    3.000
 PL6      OAI    PAY    OAD     119.900    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
 PL6      var_1    OE1    CD     CG     CB         0.063   20.000   3
 PL6      var_2    CD     CG     CB     CA       179.988   20.000   3
 PL6      var_3    CG     CB     CA     N        -64.999   20.000   3
 PL6      var_4    CB     CA     C      OXT      -60.035   20.000   3
 PL6      var_5    CB     CA     N      CAJ      120.052   20.000   3
 PL6      CONST_1  CA     N      CAJ    CAW     -179.994    0.000   0
 PL6      var_6    N      CAJ    CAW    CAU      179.959   20.000   1
 PL6      CONST_2  CAJ    CAW    CAV    CAT      180.000    0.000   0
 PL6      var_7    CAW    CAV    OAH    HOAH     -89.745   20.000   1
 PL6      CONST_3  CAW    CAV    CAT    NAO        0.000    0.000   0
 PL6      var_8    CAV    CAT    CAA    HAA      -89.922   20.000   1
 PL6      CONST_4  CAV    CAT    NAO    CAK        0.000    0.000   0
 PL6      CONST_5  CAT    NAO    CAK    CAU        0.000    0.000   0
 PL6      CONST_6  CAJ    CAW    CAU    CAN        0.000    0.000   0
 PL6      CONST_7  CAW    CAU    CAK    NAO        0.000    0.000   0
 PL6      var_9    CAW    CAU    CAN    OAQ      179.716   20.000   2
 PL6      var_10   CAU    CAN    OAQ    PAY      179.965   20.000   1
 PL6      var_11   CAN    OAQ    PAY    OAD       65.077   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
 PL6      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
 PL6      plan-1    CAU       0.020
 PL6      plan-1    CAN       0.020
 PL6      plan-1    CAK       0.020
 PL6      plan-1    CAW       0.020
 PL6      plan-1    NAO       0.020
 PL6      plan-1    CAT       0.020
 PL6      plan-1    CAV       0.020
 PL6      plan-1    HAK       0.020
 PL6      plan-1    CAA       0.020
 PL6      plan-1    OAH       0.020
 PL6      plan-1    CAJ       0.020
 PL6      plan-1    HAJ       0.020
 PL6      plan-2    CAJ       0.020
 PL6      plan-2    CAW       0.020
 PL6      plan-2    N         0.020
 PL6      plan-2    HAJ       0.020
 PL6      plan-2    CA        0.020
 PL6      plan-3    C         0.020
 PL6      plan-3    CA        0.020
 PL6      plan-3    OXT       0.020
 PL6      plan-3    O         0.020
 PL6      plan-4    CD        0.020
 PL6      plan-4    CG        0.020
 PL6      plan-4    OE2       0.020
 PL6      plan-4    OE1       0.020
# ------------------------------------------------------
