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
PHX      PHX '4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4' non-polymer        31  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHX
#
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
 PHX           OAP    O    OC       -0.500      0.000    0.000    0.000
 PHX           CAK    C    C         0.000     -1.144   -0.202   -0.464
 PHX           OAL    O    OC       -0.500     -1.410   -1.003   -1.388
 PHX           CAJ    C    C1        0.000     -2.104    0.654    0.257
 PHX           HAJ    H    H         0.000     -1.761    1.310    1.039
 PHX           CAI    C    C1        0.000     -3.405    0.615   -0.064
 PHX           HAI    H    H         0.000     -3.720   -0.057   -0.845
 PHX           CAH    C    CH2       0.000     -4.440    1.457    0.609
 PHX           HAH1   H    H         0.000     -4.931    2.093   -0.130
 PHX           HAH2   H    H         0.000     -3.964    2.082    1.368
 PHX           NAG    N    NH1       0.000     -5.415    0.604    1.232
 PHX           HAG    H    H         0.000     -5.281   -0.397    1.185
 PHX           CAF    C    C1        0.000     -6.488    1.074    1.869
 PHX           HC1    H    H         0.000     -6.632    2.141    1.918
 PHX           CAE    C    CR5       0.000     -7.392    0.281    2.448
 PHX           NAD    N    NRD5      0.000     -7.379   -1.084    2.488
 PHX           CAT    C    CR5       0.000     -8.580    0.811    3.152
 PHX           OAU    O    O        -0.500     -8.935    1.997    3.326
 PHX           OAS    O    O2       -0.500     -9.157   -0.229    3.540
 PHX           CAO    C    CR5       0.000     -8.452   -1.368    3.152
 PHX           CAN    C    CR6       0.000     -8.972   -2.664    3.513
 PHX           CAC    C    CR16      0.000     -8.291   -3.830    3.139
 PHX           HAC    H    H         0.000     -7.369   -3.757    2.574
 PHX           CAR    C    CR16      0.000    -10.162   -2.774    4.242
 PHX           HAR    H    H         0.000    -10.697   -1.880    4.537
 PHX           CAQ    C    CR16      0.000    -10.664   -4.028    4.592
 PHX           HAQ    H    H         0.000    -11.585   -4.105    5.156
 PHX           CAM    C    CR16      0.000     -9.979   -5.183    4.215
 PHX           HAM    H    H         0.000    -10.369   -6.156    4.486
 PHX           CAB    C    CR16      0.000     -8.792   -5.084    3.488
 PHX           HAB    H    H         0.000     -8.261   -5.981    3.195
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
 PHX      OAP    n/a    CAK    START
 PHX      CAK    OAP    CAJ    .
 PHX      OAL    CAK    .      .
 PHX      CAJ    CAK    CAI    .
 PHX      HAJ    CAJ    .      .
 PHX      CAI    CAJ    CAH    .
 PHX      HAI    CAI    .      .
 PHX      CAH    CAI    NAG    .
 PHX      HAH1   CAH    .      .
 PHX      HAH2   CAH    .      .
 PHX      NAG    CAH    CAF    .
 PHX      HAG    NAG    .      .
 PHX      CAF    NAG    CAE    .
 PHX      HC1    CAF    .      .
 PHX      CAE    CAF    CAT    .
 PHX      NAD    CAE    .      .
 PHX      CAT    CAE    OAS    .
 PHX      OAU    CAT    .      .
 PHX      OAS    CAT    CAO    .
 PHX      CAO    OAS    CAN    .
 PHX      CAN    CAO    CAR    .
 PHX      CAC    CAN    HAC    .
 PHX      HAC    CAC    .      .
 PHX      CAR    CAN    CAQ    .
 PHX      HAR    CAR    .      .
 PHX      CAQ    CAR    CAM    .
 PHX      HAQ    CAQ    .      .
 PHX      CAM    CAQ    CAB    .
 PHX      HAM    CAM    .      .
 PHX      CAB    CAM    HAB    .
 PHX      HAB    CAB    .      END
 PHX      CAC    CAB    .    ADD
 PHX      CAO    NAD    .    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
 PHX      CAC    CAB       double      1.390    0.020
 PHX      CAC    CAN       single      1.390    0.020
 PHX      HAC    CAC       single      1.083    0.020
 PHX      CAB    CAM       single      1.390    0.020
 PHX      HAB    CAB       single      1.083    0.020
 PHX      CAM    CAQ       double      1.390    0.020
 PHX      HAM    CAM       single      1.083    0.020
 PHX      CAQ    CAR       single      1.390    0.020
 PHX      HAQ    CAQ       single      1.083    0.020
 PHX      CAR    CAN       double      1.390    0.020
 PHX      HAR    CAR       single      1.083    0.020
 PHX      CAN    CAO       single      1.490    0.020
 PHX      CAO    NAD       double      1.350    0.020
 PHX      CAO    OAS       single      1.370    0.020
 PHX      NAD    CAE       single      1.350    0.020
 PHX      OAS    CAT       deloc       1.370    0.020
 PHX      OAU    CAT       deloc       1.285    0.020
 PHX      CAT    CAE       single      1.490    0.020
 PHX      CAE    CAF       double      1.483    0.020
 PHX      CAF    NAG       single      1.330    0.020
 PHX      NAG    CAH       single      1.450    0.020
 PHX      HAG    NAG       single      1.010    0.020
 PHX      CAH    CAI       single      1.510    0.020
 PHX      HAH1   CAH       single      1.092    0.020
 PHX      HAH2   CAH       single      1.092    0.020
 PHX      CAI    CAJ       double      1.330    0.020
 PHX      HAI    CAI       single      1.077    0.020
 PHX      CAJ    CAK       single      1.475    0.020
 PHX      HAJ    CAJ       single      1.077    0.020
 PHX      OAL    CAK       deloc       1.250    0.020
 PHX      CAK    OAP       deloc       1.250    0.020
 PHX      HC1    CAF       single      1.077    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
 PHX      OAP    CAK    OAL     123.000    3.000
 PHX      OAP    CAK    CAJ     120.000    3.000
 PHX      OAL    CAK    CAJ     120.000    3.000
 PHX      CAK    CAJ    HAJ     120.000    3.000
 PHX      CAK    CAJ    CAI     120.000    3.000
 PHX      HAJ    CAJ    CAI     120.000    3.000
 PHX      CAJ    CAI    HAI     120.000    3.000
 PHX      CAJ    CAI    CAH     120.000    3.000
 PHX      HAI    CAI    CAH     120.000    3.000
 PHX      CAI    CAH    HAH1    109.470    3.000
 PHX      CAI    CAH    HAH2    109.470    3.000
 PHX      CAI    CAH    NAG     111.600    3.000
 PHX      HAH1   CAH    HAH2    107.900    3.000
 PHX      HAH1   CAH    NAG     109.470    3.000
 PHX      HAH2   CAH    NAG     109.470    3.000
 PHX      CAH    NAG    HAG     118.500    3.000
 PHX      CAH    NAG    CAF     120.000    3.000
 PHX      HAG    NAG    CAF     120.000    3.000
 PHX      NAG    CAF    HC1     120.000    3.000
 PHX      NAG    CAF    CAE     120.000    3.000
 PHX      HC1    CAF    CAE     120.000    3.000
 PHX      CAF    CAE    NAD     108.000    3.000
 PHX      CAF    CAE    CAT     117.000    3.000
 PHX      NAD    CAE    CAT     108.000    3.000
 PHX      CAE    NAD    CAO     108.000    3.000
 PHX      CAE    CAT    OAU     108.000    3.000
 PHX      CAE    CAT    OAS     108.000    3.000
 PHX      OAU    CAT    OAS     108.000    3.000
 PHX      CAT    OAS    CAO     108.000    3.000
 PHX      OAS    CAO    CAN     126.000    3.000
 PHX      OAS    CAO    NAD     108.000    3.000
 PHX      CAN    CAO    NAD     126.000    3.000
 PHX      CAO    CAN    CAC     120.000    3.000
 PHX      CAO    CAN    CAR     120.000    3.000
 PHX      CAC    CAN    CAR     120.000    3.000
 PHX      CAN    CAC    HAC     120.000    3.000
 PHX      CAN    CAC    CAB     120.000    3.000
 PHX      HAC    CAC    CAB     120.000    3.000
 PHX      CAN    CAR    HAR     120.000    3.000
 PHX      CAN    CAR    CAQ     120.000    3.000
 PHX      HAR    CAR    CAQ     120.000    3.000
 PHX      CAR    CAQ    HAQ     120.000    3.000
 PHX      CAR    CAQ    CAM     120.000    3.000
 PHX      HAQ    CAQ    CAM     120.000    3.000
 PHX      CAQ    CAM    HAM     120.000    3.000
 PHX      CAQ    CAM    CAB     120.000    3.000
 PHX      HAM    CAM    CAB     120.000    3.000
 PHX      CAM    CAB    HAB     120.000    3.000
 PHX      CAM    CAB    CAC     120.000    3.000
 PHX      HAB    CAB    CAC     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
 PHX      var_1    OAP    CAK    CAJ    CAI     -179.963   20.000   1
 PHX      CONST_1  CAK    CAJ    CAI    CAH     -179.517    0.000   0
 PHX      var_2    CAJ    CAI    CAH    NAG     -119.686   20.000   1
 PHX      var_3    CAI    CAH    NAG    CAF     -177.463   20.000   3
 PHX      var_4    CAH    NAG    CAF    CAE     -179.931   20.000   1
 PHX      CONST_2  NAG    CAF    CAE    CAT     -179.962    0.000   0
 PHX      CONST_3  CAF    CAE    NAD    CAO      180.000    0.000   0
 PHX      CONST_4  CAF    CAE    CAT    OAS      180.000    0.000   0
 PHX      CONST_5  CAE    CAT    OAS    CAO        0.000    0.000   0
 PHX      CONST_6  CAT    OAS    CAO    CAN      180.000    0.000   0
 PHX      CONST_7  OAS    CAO    NAD    CAE        0.000    0.000   0
 PHX      var_5    OAS    CAO    CAN    CAR       -0.135   20.000   1
 PHX      CONST_8  CAO    CAN    CAC    CAB      180.000    0.000   0
 PHX      CONST_9  CAN    CAC    CAB    CAM        0.000    0.000   0
 PHX      CONST_10 CAO    CAN    CAR    CAQ      180.000    0.000   0
 PHX      CONST_11 CAN    CAR    CAQ    CAM        0.000    0.000   0
 PHX      CONST_12 CAR    CAQ    CAM    CAB        0.000    0.000   0
 PHX      CONST_13 CAQ    CAM    CAB    CAC        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
 PHX      plan-1    CAC       0.020
 PHX      plan-1    CAB       0.020
 PHX      plan-1    CAN       0.020
 PHX      plan-1    HAC       0.020
 PHX      plan-1    CAM       0.020
 PHX      plan-1    CAQ       0.020
 PHX      plan-1    CAR       0.020
 PHX      plan-1    HAB       0.020
 PHX      plan-1    HAM       0.020
 PHX      plan-1    HAQ       0.020
 PHX      plan-1    HAR       0.020
 PHX      plan-1    CAO       0.020
 PHX      plan-2    CAO       0.020
 PHX      plan-2    CAN       0.020
 PHX      plan-2    NAD       0.020
 PHX      plan-2    OAS       0.020
 PHX      plan-2    CAT       0.020
 PHX      plan-2    CAE       0.020
 PHX      plan-2    OAU       0.020
 PHX      plan-2    CAF       0.020
 PHX      plan-2    NAG       0.020
 PHX      plan-2    HC1       0.020
 PHX      plan-2    HAG       0.020
 PHX      plan-3    NAG       0.020
 PHX      plan-3    CAF       0.020
 PHX      plan-3    CAH       0.020
 PHX      plan-3    HAG       0.020
 PHX      plan-3    HC1       0.020
 PHX      plan-4    CAI       0.020
 PHX      plan-4    CAH       0.020
 PHX      plan-4    CAJ       0.020
 PHX      plan-4    HAI       0.020
 PHX      plan-4    CAK       0.020
 PHX      plan-4    HAJ       0.020
 PHX      plan-5    CAK       0.020
 PHX      plan-5    CAJ       0.020
 PHX      plan-5    OAL       0.020
 PHX      plan-5    OAP       0.020
 PHX      plan-5    HAJ       0.020
# ------------------------------------------------------
