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
PXC      PXC 'phenazine-1,6-dicarboxylic acid     ' non-polymer        26  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PXC
#
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
 PXC           OAD    O    OC       -0.500      0.000    0.000    0.000
 PXC           CAN    C    C         0.000     -1.188   -0.391    0.005
 PXC           OAB    O    OC       -0.500     -1.443   -1.616    0.003
 PXC           CAP    C    CR6       0.000     -2.287    0.591    0.011
 PXC           CAH    C    CR16      0.000     -2.021    1.951    0.012
 PXC           HAH    H    H         0.000     -0.992    2.291    0.009
 PXC           CAT    C    CR66      0.000     -3.685    0.150    0.008
 PXC           CAR    C    CR66      0.000     -4.735    1.174    0.006
 PXC           CAJ    C    CR16      0.000     -4.358    2.535    0.007
 PXC           HAJ    H    H         0.000     -5.121    3.303    0.000
 PXC           CAF    C    CR16      0.000     -3.048    2.888    0.019
 PXC           HAF    H    H         0.000     -2.792    3.940    0.033
 PXC           NAL    N    NRD6      0.000     -4.001   -1.136    0.011
 PXC           CAQ    C    CR66      0.000     -5.281   -1.495   -0.002
 PXC           CAI    C    CR16      0.000     -5.660   -2.856    0.002
 PXC           HAI    H    H         0.000     -4.897   -3.625    0.016
 PXC           CAE    C    CR16      0.000     -6.970   -3.208   -0.011
 PXC           HAE    H    H         0.000     -7.226   -4.260   -0.014
 PXC           CAS    C    CR66      0.000     -6.332   -0.471   -0.006
 PXC           NAK    N    NRD6      0.000     -6.015    0.816   -0.005
 PXC           CAO    C    CR6       0.000     -7.730   -0.911   -0.019
 PXC           CAG    C    CR16      0.000     -7.997   -2.270   -0.021
 PXC           HAG    H    H         0.000     -9.026   -2.609   -0.030
 PXC           CAM    C    C         0.000     -8.829    0.072   -0.030
 PXC           OAA    O    OC       -0.500    -10.017   -0.319   -0.040
 PXC           OAC    O    OC       -0.500     -8.572    1.297   -0.028
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
 PXC      OAD    n/a    CAN    START
 PXC      CAN    OAD    CAP    .
 PXC      OAB    CAN    .      .
 PXC      CAP    CAN    CAT    .
 PXC      CAH    CAP    HAH    .
 PXC      HAH    CAH    .      .
 PXC      CAT    CAP    NAL    .
 PXC      CAR    CAT    CAJ    .
 PXC      CAJ    CAR    CAF    .
 PXC      HAJ    CAJ    .      .
 PXC      CAF    CAJ    HAF    .
 PXC      HAF    CAF    .      .
 PXC      NAL    CAT    CAQ    .
 PXC      CAQ    NAL    CAS    .
 PXC      CAI    CAQ    CAE    .
 PXC      HAI    CAI    .      .
 PXC      CAE    CAI    HAE    .
 PXC      HAE    CAE    .      .
 PXC      CAS    CAQ    CAO    .
 PXC      NAK    CAS    .      .
 PXC      CAO    CAS    CAM    .
 PXC      CAG    CAO    HAG    .
 PXC      HAG    CAG    .      .
 PXC      CAM    CAO    OAC    .
 PXC      OAA    CAM    .      .
 PXC      OAC    CAM    .      END
 PXC      CAE    CAG    .    ADD
 PXC      CAF    CAH    .    ADD
 PXC      NAK    CAR    .    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
 PXC      OAA    CAM       deloc       1.250    0.020
 PXC      OAB    CAN       deloc       1.250    0.020
 PXC      OAC    CAM       deloc       1.250    0.020
 PXC      CAN    OAD       deloc       1.250    0.020
 PXC      CAE    CAG       double      1.390    0.020
 PXC      CAE    CAI       single      1.390    0.020
 PXC      HAE    CAE       single      1.083    0.020
 PXC      CAF    CAJ       double      1.390    0.020
 PXC      CAF    CAH       single      1.390    0.020
 PXC      HAF    CAF       single      1.083    0.020
 PXC      CAG    CAO       single      1.390    0.020
 PXC      HAG    CAG       single      1.083    0.020
 PXC      CAH    CAP       double      1.390    0.020
 PXC      HAH    CAH       single      1.083    0.020
 PXC      CAI    CAQ       double      1.390    0.020
 PXC      HAI    CAI       single      1.083    0.020
 PXC      CAJ    CAR       single      1.390    0.020
 PXC      HAJ    CAJ       single      1.083    0.020
 PXC      NAK    CAR       double      1.350    0.020
 PXC      NAK    CAS       single      1.350    0.020
 PXC      NAL    CAT       double      1.350    0.020
 PXC      CAQ    NAL       single      1.350    0.020
 PXC      CAM    CAO       single      1.500    0.020
 PXC      CAP    CAN       single      1.500    0.020
 PXC      CAO    CAS       double      1.490    0.020
 PXC      CAT    CAP       single      1.490    0.020
 PXC      CAS    CAQ       single      1.490    0.020
 PXC      CAR    CAT       single      1.490    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
 PXC      OAD    CAN    OAB     123.000    3.000
 PXC      OAD    CAN    CAP     120.000    3.000
 PXC      OAB    CAN    CAP     120.000    3.000
 PXC      CAN    CAP    CAH     120.000    3.000
 PXC      CAN    CAP    CAT     120.000    3.000
 PXC      CAH    CAP    CAT     120.000    3.000
 PXC      CAP    CAH    HAH     120.000    3.000
 PXC      CAP    CAH    CAF     120.000    3.000
 PXC      HAH    CAH    CAF     120.000    3.000
 PXC      CAP    CAT    CAR     120.000    3.000
 PXC      CAP    CAT    NAL     120.000    3.000
 PXC      CAR    CAT    NAL     120.000    3.000
 PXC      CAT    CAR    CAJ     120.000    3.000
 PXC      CAT    CAR    NAK     120.000    3.000
 PXC      CAJ    CAR    NAK     120.000    3.000
 PXC      CAR    CAJ    HAJ     120.000    3.000
 PXC      CAR    CAJ    CAF     120.000    3.000
 PXC      HAJ    CAJ    CAF     120.000    3.000
 PXC      CAJ    CAF    HAF     120.000    3.000
 PXC      CAJ    CAF    CAH     120.000    3.000
 PXC      HAF    CAF    CAH     120.000    3.000
 PXC      CAT    NAL    CAQ     120.000    3.000
 PXC      NAL    CAQ    CAI     120.000    3.000
 PXC      NAL    CAQ    CAS     120.000    3.000
 PXC      CAI    CAQ    CAS     120.000    3.000
 PXC      CAQ    CAI    HAI     120.000    3.000
 PXC      CAQ    CAI    CAE     120.000    3.000
 PXC      HAI    CAI    CAE     120.000    3.000
 PXC      CAI    CAE    HAE     120.000    3.000
 PXC      CAI    CAE    CAG     120.000    3.000
 PXC      HAE    CAE    CAG     120.000    3.000
 PXC      CAQ    CAS    NAK     120.000    3.000
 PXC      CAQ    CAS    CAO     120.000    3.000
 PXC      NAK    CAS    CAO     120.000    3.000
 PXC      CAS    NAK    CAR     120.000    3.000
 PXC      CAS    CAO    CAG     120.000    3.000
 PXC      CAS    CAO    CAM     120.000    3.000
 PXC      CAG    CAO    CAM     120.000    3.000
 PXC      CAO    CAG    HAG     120.000    3.000
 PXC      CAO    CAG    CAE     120.000    3.000
 PXC      HAG    CAG    CAE     120.000    3.000
 PXC      CAO    CAM    OAA     120.000    3.000
 PXC      CAO    CAM    OAC     120.000    3.000
 PXC      OAA    CAM    OAC     123.000    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
 PXC      var_1    OAD    CAN    CAP    CAT      179.590   20.000   1
 PXC      CONST_1  CAN    CAP    CAH    CAF      180.000    0.000   0
 PXC      CONST_2  CAN    CAP    CAT    NAL        0.000    0.000   0
 PXC      CONST_3  CAP    CAT    CAR    CAJ        0.000    0.000   0
 PXC      CONST_4  CAT    CAR    CAJ    CAF        0.000    0.000   0
 PXC      CONST_5  CAR    CAJ    CAF    CAH        0.000    0.000   0
 PXC      CONST_6  CAJ    CAF    CAH    CAP        0.000    0.000   0
 PXC      CONST_7  CAP    CAT    NAL    CAQ      180.000    0.000   0
 PXC      CONST_8  CAT    NAL    CAQ    CAS        0.000    0.000   0
 PXC      CONST_9  NAL    CAQ    CAI    CAE      180.000    0.000   0
 PXC      CONST_10 CAQ    CAI    CAE    CAG        0.000    0.000   0
 PXC      CONST_11 CAI    CAE    CAG    CAO        0.000    0.000   0
 PXC      CONST_12 NAL    CAQ    CAS    CAO      180.000    0.000   0
 PXC      CONST_13 CAQ    CAS    NAK    CAR        0.000    0.000   0
 PXC      CONST_14 CAS    NAK    CAR    CAT        0.000    0.000   0
 PXC      CONST_15 CAQ    CAS    CAO    CAM      180.000    0.000   0
 PXC      CONST_16 CAS    CAO    CAG    CAE        0.000    0.000   0
 PXC      var_2    CAS    CAO    CAM    OAC        0.045   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
 PXC      plan-1    CAE       0.020
 PXC      plan-1    CAG       0.020
 PXC      plan-1    CAI       0.020
 PXC      plan-1    HAE       0.020
 PXC      plan-1    CAO       0.020
 PXC      plan-1    HAG       0.020
 PXC      plan-1    CAQ       0.020
 PXC      plan-1    HAI       0.020
 PXC      plan-1    CAM       0.020
 PXC      plan-1    CAS       0.020
 PXC      plan-1    NAL       0.020
 PXC      plan-1    NAK       0.020
 PXC      plan-1    CAR       0.020
 PXC      plan-1    CAT       0.020
 PXC      plan-1    CAF       0.020
 PXC      plan-1    CAH       0.020
 PXC      plan-1    CAJ       0.020
 PXC      plan-1    HAF       0.020
 PXC      plan-1    CAP       0.020
 PXC      plan-1    HAH       0.020
 PXC      plan-1    HAJ       0.020
 PXC      plan-1    CAN       0.020
 PXC      plan-2    CAM       0.020
 PXC      plan-2    OAA       0.020
 PXC      plan-2    OAC       0.020
 PXC      plan-2    CAO       0.020
 PXC      plan-3    CAN       0.020
 PXC      plan-3    OAB       0.020
 PXC      plan-3    OAD       0.020
 PXC      plan-3    CAP       0.020
# ------------------------------------------------------
