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
MR5      MR5 '4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOP' non-polymer        25  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MR5
#
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
 MR5           BR2    BR   BR        0.000      0.000    0.000    0.000
 MR5           CAM    C    CR6       0.000     -1.889    0.088    0.003
 MR5           CAO    C    CR6       0.000     -2.639   -1.081    0.002
 MR5           OAA    O    OH1       0.000     -2.013   -2.287   -0.002
 MR5           HOAA   H    H         0.000     -1.866   -2.570   -0.915
 MR5           CAL    C    CR6       0.000     -4.028   -1.021    0.003
 MR5           BR1    BR   BR        0.000     -5.041   -2.617    0.001
 MR5           CAI    C    CR16      0.000     -2.521    1.314    0.005
 MR5           HAI    H    H         0.000     -1.936    2.226    0.007
 MR5           CAN    C    CR6       0.000     -3.917    1.379    0.006
 MR5           CAH    C    CR16      0.000     -4.666    0.201    0.005
 MR5           HAH    H    H         0.000     -5.748    0.247    0.007
 MR5           CAP    C    CR5       0.000     -4.597    2.690    0.009
 MR5           NAJ    N    NRD5      0.000     -5.895    2.862    0.004
 MR5           CAQ    C    CR56      0.000     -6.158    4.194    0.012
 MR5           CAR    C    CR56      0.000     -4.918    4.851    0.013
 MR5           OAK    O    O2        0.000     -3.973    3.883    0.010
 MR5           CAF    C    CR16      0.000     -7.338    4.944    0.015
 MR5           HAF    H    H         0.000     -8.299    4.445    0.016
 MR5           CAD    C    CR16      0.000     -7.272    6.319    0.017
 MR5           HAD    H    H         0.000     -8.185    6.901    0.018
 MR5           CAE    C    CR16      0.000     -6.044    6.963    0.018
 MR5           HAE    H    H         0.000     -6.005    8.045    0.022
 MR5           CAG    C    CR16      0.000     -4.872    6.236    0.015
 MR5           HAG    H    H         0.000     -3.917    6.747    0.015
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
 MR5      BR2    n/a    CAM    START
 MR5      CAM    BR2    CAI    .
 MR5      CAO    CAM    CAL    .
 MR5      OAA    CAO    HOAA   .
 MR5      HOAA   OAA    .      .
 MR5      CAL    CAO    BR1    .
 MR5      BR1    CAL    .      .
 MR5      CAI    CAM    CAN    .
 MR5      HAI    CAI    .      .
 MR5      CAN    CAI    CAP    .
 MR5      CAH    CAN    HAH    .
 MR5      HAH    CAH    .      .
 MR5      CAP    CAN    NAJ    .
 MR5      NAJ    CAP    CAQ    .
 MR5      CAQ    NAJ    CAF    .
 MR5      CAR    CAQ    OAK    .
 MR5      OAK    CAR    .      .
 MR5      CAF    CAQ    CAD    .
 MR5      HAF    CAF    .      .
 MR5      CAD    CAF    CAE    .
 MR5      HAD    CAD    .      .
 MR5      CAE    CAD    CAG    .
 MR5      HAE    CAE    .      .
 MR5      CAG    CAE    HAG    .
 MR5      HAG    CAG    .      END
 MR5      CAH    CAL    .    ADD
 MR5      CAP    OAK    .    ADD
 MR5      CAR    CAG    .    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
 MR5      CAH    CAL       single      1.390    0.020
 MR5      CAH    CAN       double      1.390    0.020
 MR5      HAH    CAH       single      1.083    0.020
 MR5      BR1    CAL       single      1.890    0.020
 MR5      CAL    CAO       double      1.487    0.020
 MR5      OAA    CAO       single      1.362    0.020
 MR5      CAO    CAM       single      1.487    0.020
 MR5      HOAA   OAA       single      0.967    0.020
 MR5      CAM    BR2       single      1.890    0.020
 MR5      CAI    CAM       double      1.390    0.020
 MR5      CAN    CAI       single      1.390    0.020
 MR5      HAI    CAI       single      1.083    0.020
 MR5      CAP    CAN       single      1.490    0.020
 MR5      CAP    OAK       single      1.370    0.020
 MR5      NAJ    CAP       double      1.350    0.020
 MR5      OAK    CAR       single      1.329    0.020
 MR5      CAR    CAQ       double      1.490    0.020
 MR5      CAR    CAG       single      1.390    0.020
 MR5      CAG    CAE       double      1.390    0.020
 MR5      HAG    CAG       single      1.083    0.020
 MR5      CAE    CAD       single      1.390    0.020
 MR5      HAE    CAE       single      1.083    0.020
 MR5      CAD    CAF       double      1.390    0.020
 MR5      HAD    CAD       single      1.083    0.020
 MR5      CAF    CAQ       single      1.390    0.020
 MR5      HAF    CAF       single      1.083    0.020
 MR5      CAQ    NAJ       single      1.350    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
 MR5      BR2    CAM    CAO     120.000    3.000
 MR5      BR2    CAM    CAI     120.000    3.000
 MR5      CAO    CAM    CAI     120.000    3.000
 MR5      CAM    CAO    OAA     120.000    3.000
 MR5      CAM    CAO    CAL     120.000    3.000
 MR5      OAA    CAO    CAL     120.000    3.000
 MR5      CAO    OAA    HOAA    109.470    3.000
 MR5      CAO    CAL    BR1     120.000    3.000
 MR5      CAO    CAL    CAH     120.000    3.000
 MR5      BR1    CAL    CAH     120.000    3.000
 MR5      CAM    CAI    HAI     120.000    3.000
 MR5      CAM    CAI    CAN     120.000    3.000
 MR5      HAI    CAI    CAN     120.000    3.000
 MR5      CAI    CAN    CAH     120.000    3.000
 MR5      CAI    CAN    CAP     120.000    3.000
 MR5      CAH    CAN    CAP     120.000    3.000
 MR5      CAN    CAH    HAH     120.000    3.000
 MR5      CAN    CAH    CAL     120.000    3.000
 MR5      HAH    CAH    CAL     120.000    3.000
 MR5      CAN    CAP    NAJ     126.000    3.000
 MR5      CAN    CAP    OAK     126.000    3.000
 MR5      NAJ    CAP    OAK     108.000    3.000
 MR5      CAP    NAJ    CAQ     108.000    3.000
 MR5      NAJ    CAQ    CAR     108.000    3.000
 MR5      NAJ    CAQ    CAF     132.000    3.000
 MR5      CAR    CAQ    CAF     120.000    3.000
 MR5      CAQ    CAR    OAK     120.000    3.000
 MR5      CAQ    CAR    CAG     120.000    3.000
 MR5      OAK    CAR    CAG     120.000    3.000
 MR5      CAR    OAK    CAP     120.000    3.000
 MR5      CAQ    CAF    HAF     120.000    3.000
 MR5      CAQ    CAF    CAD     120.000    3.000
 MR5      HAF    CAF    CAD     120.000    3.000
 MR5      CAF    CAD    HAD     120.000    3.000
 MR5      CAF    CAD    CAE     120.000    3.000
 MR5      HAD    CAD    CAE     120.000    3.000
 MR5      CAD    CAE    HAE     120.000    3.000
 MR5      CAD    CAE    CAG     120.000    3.000
 MR5      HAE    CAE    CAG     120.000    3.000
 MR5      CAE    CAG    HAG     120.000    3.000
 MR5      CAE    CAG    CAR     120.000    3.000
 MR5      HAG    CAG    CAR     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
 MR5      CONST_1  BR2    CAM    CAO    CAL      180.000    0.000   0
 MR5      var_1    CAM    CAO    OAA    HOAA     -89.963   20.000   1
 MR5      CONST_2  CAM    CAO    CAL    BR1      180.000    0.000   0
 MR5      CONST_3  BR2    CAM    CAI    CAN      180.000    0.000   0
 MR5      CONST_4  CAM    CAI    CAN    CAP      180.000    0.000   0
 MR5      CONST_5  CAI    CAN    CAH    CAL        0.000    0.000   0
 MR5      CONST_6  CAN    CAH    CAL    CAO        0.000    0.000   0
 MR5      var_2    CAI    CAN    CAP    NAJ      179.678   20.000   1
 MR5      CONST_7  CAN    CAP    OAK    CAR      180.000    0.000   0
 MR5      CONST_8  CAN    CAP    NAJ    CAQ      180.000    0.000   0
 MR5      CONST_9  CAP    NAJ    CAQ    CAF      180.000    0.000   0
 MR5      CONST_10 NAJ    CAQ    CAR    OAK        0.000    0.000   0
 MR5      CONST_11 CAQ    CAR    CAG    CAE        0.000    0.000   0
 MR5      CONST_12 CAQ    CAR    OAK    CAP        0.000    0.000   0
 MR5      CONST_13 NAJ    CAQ    CAF    CAD      180.000    0.000   0
 MR5      CONST_14 CAQ    CAF    CAD    CAE        0.000    0.000   0
 MR5      CONST_15 CAF    CAD    CAE    CAG        0.000    0.000   0
 MR5      CONST_16 CAD    CAE    CAG    CAR        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
 MR5      plan-1    CAH       0.020
 MR5      plan-1    CAL       0.020
 MR5      plan-1    CAN       0.020
 MR5      plan-1    HAH       0.020
 MR5      plan-1    CAO       0.020
 MR5      plan-1    CAM       0.020
 MR5      plan-1    CAI       0.020
 MR5      plan-1    BR1       0.020
 MR5      plan-1    OAA       0.020
 MR5      plan-1    BR2       0.020
 MR5      plan-1    HAI       0.020
 MR5      plan-1    CAP       0.020
 MR5      plan-2    CAP       0.020
 MR5      plan-2    CAN       0.020
 MR5      plan-2    OAK       0.020
 MR5      plan-2    NAJ       0.020
 MR5      plan-2    CAQ       0.020
 MR5      plan-2    CAR       0.020
 MR5      plan-2    CAG       0.020
 MR5      plan-2    CAE       0.020
 MR5      plan-2    CAD       0.020
 MR5      plan-2    CAF       0.020
 MR5      plan-2    HAG       0.020
 MR5      plan-2    HAE       0.020
 MR5      plan-2    HAD       0.020
 MR5      plan-2    HAF       0.020
# ------------------------------------------------------
