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
MR4      MR4 '4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYL' non-polymer        31  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MR4
#
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
 MR4           OAC    O    OH1       0.000      0.000    0.000    0.000
 MR4           HOAC   H    H         0.000      0.322   -0.002    0.912
 MR4           CAO    C    CR6       0.000     -1.358   -0.004    0.001
 MR4           CAL    C    CR6       0.000     -2.053    1.199    0.005
 MR4           CAA    C    CH3       0.000     -1.299    2.504    0.007
 MR4           HAA3   H    H         0.000     -0.372    2.378   -0.489
 MR4           HAA2   H    H         0.000     -1.870    3.242   -0.494
 MR4           HAA1   H    H         0.000     -1.126    2.810    1.006
 MR4           CAM    C    CR6       0.000     -2.047   -1.209   -0.001
 MR4           CAB    C    CH3       0.000     -1.288   -2.511   -0.005
 MR4           HAB3   H    H         0.000     -1.857   -3.250   -0.506
 MR4           HAB2   H    H         0.000     -0.363   -2.379   -0.504
 MR4           HAB1   H    H         0.000     -1.109   -2.818    0.993
 MR4           CAI    C    CR16      0.000     -3.425   -1.217    0.000
 MR4           HAI    H    H         0.000     -3.963   -2.157    0.004
 MR4           CAN    C    CR6       0.000     -4.128   -0.009   -0.003
 MR4           CAH    C    CR16      0.000     -3.431    1.200    0.000
 MR4           HAH    H    H         0.000     -3.972    2.138   -0.001
 MR4           CAP    C    CR5       0.000     -5.605   -0.013   -0.008
 MR4           NAJ    N    NRD5      0.000     -6.353   -1.087   -0.010
 MR4           CAQ    C    CR56      0.000     -7.659   -0.711   -0.012
 MR4           CAR    C    CR56      0.000     -7.672    0.694   -0.019
 MR4           OAK    O    O2        0.000     -6.380    1.089   -0.016
 MR4           CAF    C    CR16      0.000     -8.865   -1.414   -0.013
 MR4           HAF    H    H         0.000     -8.864   -2.497   -0.006
 MR4           CAD    C    CR16      0.000    -10.057   -0.724   -0.021
 MR4           HAD    H    H         0.000    -10.993   -1.268   -0.022
 MR4           CAE    C    CR16      0.000    -10.066    0.662   -0.028
 MR4           HAE    H    H         0.000    -11.010    1.193   -0.035
 MR4           CAG    C    CR16      0.000     -8.882    1.370   -0.027
 MR4           HAG    H    H         0.000     -8.897    2.453   -0.031
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
 MR4      OAC    n/a    CAO    START
 MR4      HOAC   OAC    .      .
 MR4      CAO    OAC    CAM    .
 MR4      CAL    CAO    CAA    .
 MR4      CAA    CAL    HAA1   .
 MR4      HAA3   CAA    .      .
 MR4      HAA2   CAA    .      .
 MR4      HAA1   CAA    .      .
 MR4      CAM    CAO    CAI    .
 MR4      CAB    CAM    HAB1   .
 MR4      HAB3   CAB    .      .
 MR4      HAB2   CAB    .      .
 MR4      HAB1   CAB    .      .
 MR4      CAI    CAM    CAN    .
 MR4      HAI    CAI    .      .
 MR4      CAN    CAI    CAP    .
 MR4      CAH    CAN    HAH    .
 MR4      HAH    CAH    .      .
 MR4      CAP    CAN    NAJ    .
 MR4      NAJ    CAP    CAQ    .
 MR4      CAQ    NAJ    CAF    .
 MR4      CAR    CAQ    OAK    .
 MR4      OAK    CAR    .      .
 MR4      CAF    CAQ    CAD    .
 MR4      HAF    CAF    .      .
 MR4      CAD    CAF    CAE    .
 MR4      HAD    CAD    .      .
 MR4      CAE    CAD    CAG    .
 MR4      HAE    CAE    .      .
 MR4      CAG    CAE    HAG    .
 MR4      HAG    CAG    .      END
 MR4      CAL    CAH    .    ADD
 MR4      CAP    OAK    .    ADD
 MR4      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
 MR4      CAA    CAL       single      1.506    0.020
 MR4      HAA1   CAA       single      1.059    0.020
 MR4      HAA2   CAA       single      1.059    0.020
 MR4      HAA3   CAA       single      1.059    0.020
 MR4      CAL    CAH       double      1.390    0.020
 MR4      CAL    CAO       single      1.487    0.020
 MR4      CAH    CAN       single      1.390    0.020
 MR4      HAH    CAH       single      1.083    0.020
 MR4      CAM    CAO       double      1.487    0.020
 MR4      CAO    OAC       single      1.362    0.020
 MR4      HOAC   OAC       single      0.967    0.020
 MR4      CAI    CAM       single      1.390    0.020
 MR4      CAB    CAM       single      1.506    0.020
 MR4      HAB1   CAB       single      1.059    0.020
 MR4      HAB2   CAB       single      1.059    0.020
 MR4      HAB3   CAB       single      1.059    0.020
 MR4      CAN    CAI       double      1.390    0.020
 MR4      HAI    CAI       single      1.083    0.020
 MR4      CAP    CAN       single      1.490    0.020
 MR4      NAJ    CAP       double      1.350    0.020
 MR4      CAP    OAK       single      1.370    0.020
 MR4      OAK    CAR       single      1.329    0.020
 MR4      CAR    CAG       double      1.390    0.020
 MR4      CAR    CAQ       single      1.490    0.020
 MR4      CAG    CAE       single      1.390    0.020
 MR4      HAG    CAG       single      1.083    0.020
 MR4      CAE    CAD       double      1.390    0.020
 MR4      HAE    CAE       single      1.083    0.020
 MR4      CAD    CAF       single      1.390    0.020
 MR4      HAD    CAD       single      1.083    0.020
 MR4      CAF    CAQ       double      1.390    0.020
 MR4      HAF    CAF       single      1.083    0.020
 MR4      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
 MR4      HOAC   OAC    CAO     109.470    3.000
 MR4      OAC    CAO    CAL     120.000    3.000
 MR4      OAC    CAO    CAM     120.000    3.000
 MR4      CAL    CAO    CAM     120.000    3.000
 MR4      CAO    CAL    CAA     120.000    3.000
 MR4      CAO    CAL    CAH     120.000    3.000
 MR4      CAA    CAL    CAH     120.000    3.000
 MR4      CAL    CAA    HAA3    109.470    3.000
 MR4      CAL    CAA    HAA2    109.470    3.000
 MR4      CAL    CAA    HAA1    109.470    3.000
 MR4      HAA3   CAA    HAA2    109.470    3.000
 MR4      HAA3   CAA    HAA1    109.470    3.000
 MR4      HAA2   CAA    HAA1    109.470    3.000
 MR4      CAO    CAM    CAB     120.000    3.000
 MR4      CAO    CAM    CAI     120.000    3.000
 MR4      CAB    CAM    CAI     120.000    3.000
 MR4      CAM    CAB    HAB3    109.470    3.000
 MR4      CAM    CAB    HAB2    109.470    3.000
 MR4      CAM    CAB    HAB1    109.470    3.000
 MR4      HAB3   CAB    HAB2    109.470    3.000
 MR4      HAB3   CAB    HAB1    109.470    3.000
 MR4      HAB2   CAB    HAB1    109.470    3.000
 MR4      CAM    CAI    HAI     120.000    3.000
 MR4      CAM    CAI    CAN     120.000    3.000
 MR4      HAI    CAI    CAN     120.000    3.000
 MR4      CAI    CAN    CAH     120.000    3.000
 MR4      CAI    CAN    CAP     120.000    3.000
 MR4      CAH    CAN    CAP     120.000    3.000
 MR4      CAN    CAH    HAH     120.000    3.000
 MR4      CAN    CAH    CAL     120.000    3.000
 MR4      HAH    CAH    CAL     120.000    3.000
 MR4      CAN    CAP    NAJ     126.000    3.000
 MR4      CAN    CAP    OAK     126.000    3.000
 MR4      NAJ    CAP    OAK     108.000    3.000
 MR4      CAP    NAJ    CAQ     108.000    3.000
 MR4      NAJ    CAQ    CAR     108.000    3.000
 MR4      NAJ    CAQ    CAF     132.000    3.000
 MR4      CAR    CAQ    CAF     120.000    3.000
 MR4      CAQ    CAR    OAK     120.000    3.000
 MR4      CAQ    CAR    CAG     120.000    3.000
 MR4      OAK    CAR    CAG     120.000    3.000
 MR4      CAR    OAK    CAP     120.000    3.000
 MR4      CAQ    CAF    HAF     120.000    3.000
 MR4      CAQ    CAF    CAD     120.000    3.000
 MR4      HAF    CAF    CAD     120.000    3.000
 MR4      CAF    CAD    HAD     120.000    3.000
 MR4      CAF    CAD    CAE     120.000    3.000
 MR4      HAD    CAD    CAE     120.000    3.000
 MR4      CAD    CAE    HAE     120.000    3.000
 MR4      CAD    CAE    CAG     120.000    3.000
 MR4      HAE    CAE    CAG     120.000    3.000
 MR4      CAE    CAG    HAG     120.000    3.000
 MR4      CAE    CAG    CAR     120.000    3.000
 MR4      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
 MR4      var_1    HOAC   OAC    CAO    CAM      -89.936   20.000   1
 MR4      CONST_1  OAC    CAO    CAL    CAA        0.000    0.000   0
 MR4      CONST_2  CAO    CAL    CAH    CAN        0.000    0.000   0
 MR4      var_2    CAO    CAL    CAA    HAA1     -90.307   20.000   1
 MR4      CONST_3  OAC    CAO    CAM    CAI      180.000    0.000   0
 MR4      var_3    CAO    CAM    CAB    HAB1      90.019   20.000   1
 MR4      CONST_4  CAO    CAM    CAI    CAN        0.000    0.000   0
 MR4      CONST_5  CAM    CAI    CAN    CAP      180.000    0.000   0
 MR4      CONST_6  CAI    CAN    CAH    CAL        0.000    0.000   0
 MR4      var_4    CAI    CAN    CAP    NAJ       -0.046   20.000   1
 MR4      CONST_7  CAN    CAP    OAK    CAR      180.000    0.000   0
 MR4      CONST_8  CAN    CAP    NAJ    CAQ      180.000    0.000   0
 MR4      CONST_9  CAP    NAJ    CAQ    CAF      180.000    0.000   0
 MR4      CONST_10 NAJ    CAQ    CAR    OAK        0.000    0.000   0
 MR4      CONST_11 CAQ    CAR    CAG    CAE        0.000    0.000   0
 MR4      CONST_12 CAQ    CAR    OAK    CAP        0.000    0.000   0
 MR4      CONST_13 NAJ    CAQ    CAF    CAD      180.000    0.000   0
 MR4      CONST_14 CAQ    CAF    CAD    CAE        0.000    0.000   0
 MR4      CONST_15 CAF    CAD    CAE    CAG        0.000    0.000   0
 MR4      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
 MR4      plan-1    CAL       0.020
 MR4      plan-1    CAA       0.020
 MR4      plan-1    CAH       0.020
 MR4      plan-1    CAO       0.020
 MR4      plan-1    CAM       0.020
 MR4      plan-1    CAI       0.020
 MR4      plan-1    CAN       0.020
 MR4      plan-1    HAH       0.020
 MR4      plan-1    OAC       0.020
 MR4      plan-1    CAB       0.020
 MR4      plan-1    HAI       0.020
 MR4      plan-1    CAP       0.020
 MR4      plan-2    CAP       0.020
 MR4      plan-2    CAN       0.020
 MR4      plan-2    OAK       0.020
 MR4      plan-2    NAJ       0.020
 MR4      plan-2    CAQ       0.020
 MR4      plan-2    CAR       0.020
 MR4      plan-2    CAG       0.020
 MR4      plan-2    CAE       0.020
 MR4      plan-2    CAD       0.020
 MR4      plan-2    CAF       0.020
 MR4      plan-2    HAG       0.020
 MR4      plan-2    HAE       0.020
 MR4      plan-2    HAD       0.020
 MR4      plan-2    HAF       0.020
# ------------------------------------------------------
