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
PXX      PXX 'N-1,10-phenanthrolin-5-ylacetamide  ' non-polymer        29  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PXX
#
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
 PXX           OAB    O    O         0.000      0.000    0.000    0.000
 PXX           CAM    C    C         0.000     -0.065   -1.047   -0.610
 PXX           CAA    C    CH3       0.000      1.193   -1.815   -0.923
 PXX           HAAB   H    H         0.000      1.063   -2.355   -1.826
 PXX           HAAA   H    H         0.000      2.003   -1.141   -1.029
 PXX           HAA    H    H         0.000      1.400   -2.493   -0.135
 PXX           NAL    N    NH1       0.000     -1.263   -1.522   -1.006
 PXX           HNAL   H    H         0.000     -1.312   -2.357   -1.573
 PXX           CAN    C    CR6       0.000     -2.434   -0.860   -0.634
 PXX           CAI    C    CR16      0.000     -2.442    0.493   -0.537
 PXX           HAI    H    H         0.000     -1.535    1.046   -0.747
 PXX           CAO    C    CR66      0.000     -3.609    1.194   -0.168
 PXX           CAG    C    CR16      0.000     -3.600    2.599   -0.079
 PXX           HAG    H    H         0.000     -2.701    3.162   -0.293
 PXX           CAC    C    CR16      0.000     -4.755    3.234    0.286
 PXX           HAC    H    H         0.000     -4.779    4.313    0.363
 PXX           CAE    C    CR16      0.000     -5.898    2.490    0.558
 PXX           HAE    H    H         0.000     -6.807    3.002    0.847
 PXX           NAJ    N    NRD6      0.000     -5.899    1.179    0.473
 PXX           CAQ    C    CR66      0.000     -4.806    0.504    0.122
 PXX           CAR    C    CR66      0.000     -4.826   -0.960    0.031
 PXX           CAP    C    CR66      0.000     -3.642   -1.630   -0.345
 PXX           NAK    N    NRD6      0.000     -5.930   -1.654    0.294
 PXX           CAF    C    CR16      0.000     -5.948   -2.965    0.214
 PXX           HAF    H    H         0.000     -6.866   -3.496    0.438
 PXX           CAD    C    CR16      0.000     -4.818   -3.688   -0.150
 PXX           HAD    H    H         0.000     -4.861   -4.769   -0.210
 PXX           CAH    C    CR16      0.000     -3.652   -3.030   -0.435
 PXX           HAH    H    H         0.000     -2.761   -3.576   -0.720
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
 PXX      OAB    n/a    CAM    START
 PXX      CAM    OAB    NAL    .
 PXX      CAA    CAM    HAA    .
 PXX      HAAB   CAA    .      .
 PXX      HAAA   CAA    .      .
 PXX      HAA    CAA    .      .
 PXX      NAL    CAM    CAN    .
 PXX      HNAL   NAL    .      .
 PXX      CAN    NAL    CAI    .
 PXX      CAI    CAN    CAO    .
 PXX      HAI    CAI    .      .
 PXX      CAO    CAI    CAQ    .
 PXX      CAG    CAO    CAC    .
 PXX      HAG    CAG    .      .
 PXX      CAC    CAG    CAE    .
 PXX      HAC    CAC    .      .
 PXX      CAE    CAC    NAJ    .
 PXX      HAE    CAE    .      .
 PXX      NAJ    CAE    .      .
 PXX      CAQ    CAO    CAR    .
 PXX      CAR    CAQ    NAK    .
 PXX      CAP    CAR    .      .
 PXX      NAK    CAR    CAF    .
 PXX      CAF    NAK    CAD    .
 PXX      HAF    CAF    .      .
 PXX      CAD    CAF    CAH    .
 PXX      HAD    CAD    .      .
 PXX      CAH    CAD    HAH    .
 PXX      HAH    CAH    .      END
 PXX      CAN    CAP    .    ADD
 PXX      CAP    CAH    .    ADD
 PXX      CAQ    NAJ    .    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
 PXX      CAA    CAM       single      1.500    0.020
 PXX      CAM    OAB       double      1.220    0.020
 PXX      NAL    CAM       single      1.330    0.020
 PXX      CAN    NAL       single      1.350    0.020
 PXX      CAN    CAP       double      1.490    0.020
 PXX      CAI    CAN       single      1.390    0.020
 PXX      CAP    CAH       single      1.390    0.020
 PXX      CAP    CAR       single      1.490    0.020
 PXX      CAH    CAD       double      1.390    0.020
 PXX      CAD    CAF       single      1.390    0.020
 PXX      CAF    NAK       double      1.337    0.020
 PXX      NAK    CAR       single      1.350    0.020
 PXX      CAR    CAQ       double      1.490    0.020
 PXX      CAQ    NAJ       single      1.350    0.020
 PXX      CAQ    CAO       single      1.490    0.020
 PXX      NAJ    CAE       double      1.337    0.020
 PXX      CAE    CAC       single      1.390    0.020
 PXX      CAC    CAG       double      1.390    0.020
 PXX      CAG    CAO       single      1.390    0.020
 PXX      CAO    CAI       double      1.390    0.020
 PXX      HAA    CAA       single      1.059    0.020
 PXX      HAAA   CAA       single      1.059    0.020
 PXX      HAAB   CAA       single      1.059    0.020
 PXX      HNAL   NAL       single      1.010    0.020
 PXX      HAH    CAH       single      1.083    0.020
 PXX      HAD    CAD       single      1.083    0.020
 PXX      HAF    CAF       single      1.083    0.020
 PXX      HAE    CAE       single      1.083    0.020
 PXX      HAC    CAC       single      1.083    0.020
 PXX      HAG    CAG       single      1.083    0.020
 PXX      HAI    CAI       single      1.083    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
 PXX      OAB    CAM    CAA     123.000    3.000
 PXX      OAB    CAM    NAL     123.000    3.000
 PXX      CAA    CAM    NAL     116.500    3.000
 PXX      CAM    CAA    HAAB    109.470    3.000
 PXX      CAM    CAA    HAAA    109.470    3.000
 PXX      CAM    CAA    HAA     109.470    3.000
 PXX      HAAB   CAA    HAAA    109.470    3.000
 PXX      HAAB   CAA    HAA     109.470    3.000
 PXX      HAAA   CAA    HAA     109.470    3.000
 PXX      CAM    NAL    HNAL    120.000    3.000
 PXX      CAM    NAL    CAN     120.000    3.000
 PXX      HNAL   NAL    CAN     120.000    3.000
 PXX      NAL    CAN    CAI     120.000    3.000
 PXX      NAL    CAN    CAP     120.000    3.000
 PXX      CAI    CAN    CAP     120.000    3.000
 PXX      CAN    CAI    HAI     120.000    3.000
 PXX      CAN    CAI    CAO     120.000    3.000
 PXX      HAI    CAI    CAO     120.000    3.000
 PXX      CAI    CAO    CAG     120.000    3.000
 PXX      CAI    CAO    CAQ     120.000    3.000
 PXX      CAG    CAO    CAQ     120.000    3.000
 PXX      CAO    CAG    HAG     120.000    3.000
 PXX      CAO    CAG    CAC     120.000    3.000
 PXX      HAG    CAG    CAC     120.000    3.000
 PXX      CAG    CAC    HAC     120.000    3.000
 PXX      CAG    CAC    CAE     120.000    3.000
 PXX      HAC    CAC    CAE     120.000    3.000
 PXX      CAC    CAE    HAE     120.000    3.000
 PXX      CAC    CAE    NAJ     120.000    3.000
 PXX      HAE    CAE    NAJ     120.000    3.000
 PXX      CAE    NAJ    CAQ     120.000    3.000
 PXX      CAO    CAQ    CAR     120.000    3.000
 PXX      CAO    CAQ    NAJ     120.000    3.000
 PXX      CAR    CAQ    NAJ     120.000    3.000
 PXX      CAQ    CAR    CAP     120.000    3.000
 PXX      CAQ    CAR    NAK     120.000    3.000
 PXX      CAP    CAR    NAK     120.000    3.000
 PXX      CAR    CAP    CAN     120.000    3.000
 PXX      CAR    CAP    CAH     120.000    3.000
 PXX      CAN    CAP    CAH     120.000    3.000
 PXX      CAR    NAK    CAF     120.000    3.000
 PXX      NAK    CAF    HAF     120.000    3.000
 PXX      NAK    CAF    CAD     120.000    3.000
 PXX      HAF    CAF    CAD     120.000    3.000
 PXX      CAF    CAD    HAD     120.000    3.000
 PXX      CAF    CAD    CAH     120.000    3.000
 PXX      HAD    CAD    CAH     120.000    3.000
 PXX      CAD    CAH    HAH     120.000    3.000
 PXX      CAD    CAH    CAP     120.000    3.000
 PXX      HAH    CAH    CAP     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
 PXX      var_1    OAB    CAM    CAA    HAA       89.985   20.000   1
 PXX      CONST_1  OAB    CAM    NAL    CAN        0.000    0.000   0
 PXX      var_2    CAM    NAL    CAN    CAI       35.000   20.000   1
 PXX      CONST_2  NAL    CAN    CAP    CAR      180.000    0.000   0
 PXX      CONST_3  NAL    CAN    CAI    CAO      180.000    0.000   0
 PXX      CONST_4  CAN    CAI    CAO    CAQ        0.000    0.000   0
 PXX      CONST_5  CAI    CAO    CAG    CAC      180.000    0.000   0
 PXX      CONST_6  CAO    CAG    CAC    CAE        0.000    0.000   0
 PXX      CONST_7  CAG    CAC    CAE    NAJ        0.000    0.000   0
 PXX      CONST_8  CAC    CAE    NAJ    CAQ        0.000    0.000   0
 PXX      CONST_9  CAI    CAO    CAQ    CAR        0.000    0.000   0
 PXX      CONST_10 CAO    CAQ    NAJ    CAE        0.000    0.000   0
 PXX      CONST_11 CAO    CAQ    CAR    NAK      180.000    0.000   0
 PXX      CONST_12 CAQ    CAR    CAP    CAN        0.000    0.000   0
 PXX      CONST_13 CAR    CAP    CAH    CAD        0.000    0.000   0
 PXX      CONST_14 CAQ    CAR    NAK    CAF      180.000    0.000   0
 PXX      CONST_15 CAR    NAK    CAF    CAD        0.000    0.000   0
 PXX      CONST_16 NAK    CAF    CAD    CAH        0.000    0.000   0
 PXX      CONST_17 CAF    CAD    CAH    CAP        0.000    0.000   0
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
 PXX      plan-1    CAM       0.020
 PXX      plan-1    CAA       0.020
 PXX      plan-1    OAB       0.020
 PXX      plan-1    NAL       0.020
 PXX      plan-1    HNAL      0.020
 PXX      plan-2    NAL       0.020
 PXX      plan-2    CAM       0.020
 PXX      plan-2    CAN       0.020
 PXX      plan-2    HNAL      0.020
 PXX      plan-3    CAN       0.020
 PXX      plan-3    NAL       0.020
 PXX      plan-3    CAP       0.020
 PXX      plan-3    CAI       0.020
 PXX      plan-3    CAH       0.020
 PXX      plan-3    CAR       0.020
 PXX      plan-3    CAD       0.020
 PXX      plan-3    CAF       0.020
 PXX      plan-3    NAK       0.020
 PXX      plan-3    HAH       0.020
 PXX      plan-3    HAD       0.020
 PXX      plan-3    HAF       0.020
 PXX      plan-3    CAQ       0.020
 PXX      plan-3    NAJ       0.020
 PXX      plan-3    CAO       0.020
 PXX      plan-3    CAE       0.020
 PXX      plan-3    CAC       0.020
 PXX      plan-3    CAG       0.020
 PXX      plan-3    HAE       0.020
 PXX      plan-3    HAC       0.020
 PXX      plan-3    HAG       0.020
 PXX      plan-3    HAI       0.020
 PXX      plan-3    HNAL      0.020
# ------------------------------------------------------
