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
MR6      MR6 '2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZO' non-polymer        30  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MR6
#
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
 MR6           CAB    C    CH3       0.000      0.000    0.000    0.000
 MR6           HAB1   H    H         0.000      0.298   -0.193    0.998
 MR6           HAB2   H    H         0.000     -0.181   -0.917   -0.498
 MR6           HAB3   H    H         0.000      0.769    0.528   -0.502
 MR6           CAM    C    CR6       0.000     -1.259    0.828    0.002
 MR6           CAG    C    CR16      0.000     -1.178    2.209    0.002
 MR6           HAG    H    H         0.000     -0.208    2.691    0.000
 MR6           CAL    C    CR6       0.000     -2.329    2.976    0.004
 MR6           CAA    C    CH3       0.000     -2.230    4.480    0.004
 MR6           HAA3   H    H         0.000     -3.068    4.889    0.506
 MR6           HAA2   H    H         0.000     -1.343    4.775    0.501
 MR6           HAA1   H    H         0.000     -2.210    4.832   -0.995
 MR6           CAI    C    CR16      0.000     -2.491    0.207    0.006
 MR6           HAI    H    H         0.000     -2.554   -0.874    0.011
 MR6           CAN    C    CR6       0.000     -3.657    0.975    0.004
 MR6           CAH    C    CR16      0.000     -3.567    2.367    0.002
 MR6           HAH    H    H         0.000     -4.467    2.969    0.000
 MR6           CAO    C    CR5       0.000     -4.980    0.316    0.001
 MR6           NAJ    N    NRD5      0.000     -6.130    0.942    0.004
 MR6           CAP    C    CR56      0.000     -7.127    0.021   -0.002
 MR6           CAQ    C    CR56      0.000     -6.512   -1.241    0.000
 MR6           OAK    O    O2        0.000     -5.179   -1.016    0.002
 MR6           CAE    C    CR16      0.000     -8.522    0.110   -0.005
 MR6           HAE    H    H         0.000     -9.005    1.079   -0.007
 MR6           CAC    C    CR16      0.000     -9.279   -1.040   -0.006
 MR6           HAC    H    H         0.000    -10.360   -0.972   -0.008
 MR6           CAD    C    CR16      0.000     -8.667   -2.285   -0.004
 MR6           HAD    H    H         0.000     -9.273   -3.182   -0.005
 MR6           CAF    C    CR16      0.000     -7.291   -2.387   -0.001
 MR6           HAF    H    H         0.000     -6.820   -3.363    0.000
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
 MR6      CAB    n/a    CAM    START
 MR6      HAB1   CAB    .      .
 MR6      HAB2   CAB    .      .
 MR6      HAB3   CAB    .      .
 MR6      CAM    CAB    CAI    .
 MR6      CAG    CAM    CAL    .
 MR6      HAG    CAG    .      .
 MR6      CAL    CAG    CAA    .
 MR6      CAA    CAL    HAA1   .
 MR6      HAA3   CAA    .      .
 MR6      HAA2   CAA    .      .
 MR6      HAA1   CAA    .      .
 MR6      CAI    CAM    CAN    .
 MR6      HAI    CAI    .      .
 MR6      CAN    CAI    CAO    .
 MR6      CAH    CAN    HAH    .
 MR6      HAH    CAH    .      .
 MR6      CAO    CAN    NAJ    .
 MR6      NAJ    CAO    CAP    .
 MR6      CAP    NAJ    CAE    .
 MR6      CAQ    CAP    OAK    .
 MR6      OAK    CAQ    .      .
 MR6      CAE    CAP    CAC    .
 MR6      HAE    CAE    .      .
 MR6      CAC    CAE    CAD    .
 MR6      HAC    CAC    .      .
 MR6      CAD    CAC    CAF    .
 MR6      HAD    CAD    .      .
 MR6      CAF    CAD    HAF    .
 MR6      HAF    CAF    .      END
 MR6      CAL    CAH    .    ADD
 MR6      CAO    OAK    .    ADD
 MR6      CAQ    CAF    .    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
 MR6      CAA    CAL       single      1.506    0.020
 MR6      HAA1   CAA       single      1.059    0.020
 MR6      HAA2   CAA       single      1.059    0.020
 MR6      HAA3   CAA       single      1.059    0.020
 MR6      CAL    CAG       double      1.390    0.020
 MR6      CAL    CAH       single      1.390    0.020
 MR6      CAH    CAN       double      1.390    0.020
 MR6      HAH    CAH       single      1.083    0.020
 MR6      CAG    CAM       single      1.390    0.020
 MR6      HAG    CAG       single      1.083    0.020
 MR6      CAM    CAB       single      1.506    0.020
 MR6      CAI    CAM       double      1.390    0.020
 MR6      HAB1   CAB       single      1.059    0.020
 MR6      HAB2   CAB       single      1.059    0.020
 MR6      HAB3   CAB       single      1.059    0.020
 MR6      CAN    CAI       single      1.390    0.020
 MR6      HAI    CAI       single      1.083    0.020
 MR6      CAO    CAN       single      1.490    0.020
 MR6      CAO    OAK       single      1.370    0.020
 MR6      NAJ    CAO       double      1.350    0.020
 MR6      OAK    CAQ       single      1.329    0.020
 MR6      CAQ    CAP       double      1.490    0.020
 MR6      CAQ    CAF       single      1.390    0.020
 MR6      CAF    CAD       double      1.390    0.020
 MR6      HAF    CAF       single      1.083    0.020
 MR6      CAD    CAC       single      1.390    0.020
 MR6      HAD    CAD       single      1.083    0.020
 MR6      CAC    CAE       double      1.390    0.020
 MR6      HAC    CAC       single      1.083    0.020
 MR6      CAE    CAP       single      1.390    0.020
 MR6      HAE    CAE       single      1.083    0.020
 MR6      CAP    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
 MR6      HAB1   CAB    HAB2    109.470    3.000
 MR6      HAB1   CAB    HAB3    109.470    3.000
 MR6      HAB2   CAB    HAB3    109.470    3.000
 MR6      HAB1   CAB    CAM     109.470    3.000
 MR6      HAB2   CAB    CAM     109.470    3.000
 MR6      HAB3   CAB    CAM     109.470    3.000
 MR6      CAB    CAM    CAG     120.000    3.000
 MR6      CAB    CAM    CAI     120.000    3.000
 MR6      CAG    CAM    CAI     120.000    3.000
 MR6      CAM    CAG    HAG     120.000    3.000
 MR6      CAM    CAG    CAL     120.000    3.000
 MR6      HAG    CAG    CAL     120.000    3.000
 MR6      CAG    CAL    CAA     120.000    3.000
 MR6      CAG    CAL    CAH     120.000    3.000
 MR6      CAA    CAL    CAH     120.000    3.000
 MR6      CAL    CAA    HAA3    109.470    3.000
 MR6      CAL    CAA    HAA2    109.470    3.000
 MR6      CAL    CAA    HAA1    109.470    3.000
 MR6      HAA3   CAA    HAA2    109.470    3.000
 MR6      HAA3   CAA    HAA1    109.470    3.000
 MR6      HAA2   CAA    HAA1    109.470    3.000
 MR6      CAM    CAI    HAI     120.000    3.000
 MR6      CAM    CAI    CAN     120.000    3.000
 MR6      HAI    CAI    CAN     120.000    3.000
 MR6      CAI    CAN    CAH     120.000    3.000
 MR6      CAI    CAN    CAO     120.000    3.000
 MR6      CAH    CAN    CAO     120.000    3.000
 MR6      CAN    CAH    HAH     120.000    3.000
 MR6      CAN    CAH    CAL     120.000    3.000
 MR6      HAH    CAH    CAL     120.000    3.000
 MR6      CAN    CAO    NAJ     126.000    3.000
 MR6      CAN    CAO    OAK     126.000    3.000
 MR6      NAJ    CAO    OAK     108.000    3.000
 MR6      CAO    NAJ    CAP     108.000    3.000
 MR6      NAJ    CAP    CAQ     108.000    3.000
 MR6      NAJ    CAP    CAE     132.000    3.000
 MR6      CAQ    CAP    CAE     120.000    3.000
 MR6      CAP    CAQ    OAK     120.000    3.000
 MR6      CAP    CAQ    CAF     120.000    3.000
 MR6      OAK    CAQ    CAF     120.000    3.000
 MR6      CAQ    OAK    CAO     120.000    3.000
 MR6      CAP    CAE    HAE     120.000    3.000
 MR6      CAP    CAE    CAC     120.000    3.000
 MR6      HAE    CAE    CAC     120.000    3.000
 MR6      CAE    CAC    HAC     120.000    3.000
 MR6      CAE    CAC    CAD     120.000    3.000
 MR6      HAC    CAC    CAD     120.000    3.000
 MR6      CAC    CAD    HAD     120.000    3.000
 MR6      CAC    CAD    CAF     120.000    3.000
 MR6      HAD    CAD    CAF     120.000    3.000
 MR6      CAD    CAF    HAF     120.000    3.000
 MR6      CAD    CAF    CAQ     120.000    3.000
 MR6      HAF    CAF    CAQ     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
 MR6      var_1    HAB3   CAB    CAM    CAI      150.013   20.000   1
 MR6      CONST_1  CAB    CAM    CAG    CAL      180.000    0.000   0
 MR6      CONST_2  CAM    CAG    CAL    CAA      180.000    0.000   0
 MR6      CONST_3  CAG    CAL    CAH    CAN        0.000    0.000   0
 MR6      var_2    CAG    CAL    CAA    HAA1      90.040   20.000   1
 MR6      CONST_4  CAB    CAM    CAI    CAN      180.000    0.000   0
 MR6      CONST_5  CAM    CAI    CAN    CAO      180.000    0.000   0
 MR6      CONST_6  CAI    CAN    CAH    CAL        0.000    0.000   0
 MR6      var_3    CAI    CAN    CAO    NAJ      179.682   20.000   1
 MR6      CONST_7  CAN    CAO    OAK    CAQ      180.000    0.000   0
 MR6      CONST_8  CAN    CAO    NAJ    CAP      180.000    0.000   0
 MR6      CONST_9  CAO    NAJ    CAP    CAE      180.000    0.000   0
 MR6      CONST_10 NAJ    CAP    CAQ    OAK        0.000    0.000   0
 MR6      CONST_11 CAP    CAQ    CAF    CAD        0.000    0.000   0
 MR6      CONST_12 CAP    CAQ    OAK    CAO        0.000    0.000   0
 MR6      CONST_13 NAJ    CAP    CAE    CAC      180.000    0.000   0
 MR6      CONST_14 CAP    CAE    CAC    CAD        0.000    0.000   0
 MR6      CONST_15 CAE    CAC    CAD    CAF        0.000    0.000   0
 MR6      CONST_16 CAC    CAD    CAF    CAQ        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
 MR6      plan-1    CAL       0.020
 MR6      plan-1    CAA       0.020
 MR6      plan-1    CAH       0.020
 MR6      plan-1    CAG       0.020
 MR6      plan-1    CAM       0.020
 MR6      plan-1    CAI       0.020
 MR6      plan-1    CAN       0.020
 MR6      plan-1    HAH       0.020
 MR6      plan-1    HAG       0.020
 MR6      plan-1    CAB       0.020
 MR6      plan-1    HAI       0.020
 MR6      plan-1    CAO       0.020
 MR6      plan-2    CAO       0.020
 MR6      plan-2    CAN       0.020
 MR6      plan-2    OAK       0.020
 MR6      plan-2    NAJ       0.020
 MR6      plan-2    CAP       0.020
 MR6      plan-2    CAQ       0.020
 MR6      plan-2    CAF       0.020
 MR6      plan-2    CAD       0.020
 MR6      plan-2    CAC       0.020
 MR6      plan-2    CAE       0.020
 MR6      plan-2    HAF       0.020
 MR6      plan-2    HAD       0.020
 MR6      plan-2    HAC       0.020
 MR6      plan-2    HAE       0.020
# ------------------------------------------------------
