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
IRB      IRB '.                                   ' non-polymer        34  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IRB
#
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
 IRB           BRAE   BR   BR        0.000      0.000    0.000    0.000
 IRB           CAQ    C    CR6       0.000     -1.755    0.697   -0.091
 IRB           CAG    C    CR16      0.000     -1.951    2.057   -0.231
 IRB           HAG    H    H         0.000     -1.095    2.718   -0.287
 IRB           CAY    C    CR56      0.000     -2.848   -0.162   -0.019
 IRB           NAM    N    NR15      0.000     -2.933   -1.541    0.120
 IRB           HNAM   H    H         0.000     -2.112   -2.175    0.194
 IRB           CAW    C    CR56      0.000     -4.141    0.375   -0.089
 IRB           CAI    C    CR16      0.000     -4.327    1.747   -0.229
 IRB           HAI    H    H         0.000     -5.327    2.158   -0.283
 IRB           CAF    C    CR16      0.000     -3.230    2.583   -0.300
 IRB           HAF    H    H         0.000     -3.371    3.651   -0.409
 IRB           CAU    C    CR5       0.000     -5.073   -0.769    0.014
 IRB           CAR    C    CR5       0.000     -4.213   -1.952    0.145
 IRB           OAB    O    O         0.000     -4.593   -3.104    0.256
 IRB           CAS    C    CR5       0.000     -6.459   -0.732   -0.007
 IRB           CAT    C    CR5       0.000     -7.304    0.477    0.102
 IRB           NAL    N    N         0.000     -6.908    1.715    0.234
 IRB           OAC    O    OH1       0.000     -7.861    2.757    0.324
 IRB           HOAC   H    H         0.000     -7.408    3.608    0.419
 IRB           CAX    C    CR56      0.000     -8.699   -0.022    0.026
 IRB           CAV    C    CR56      0.000     -8.624   -1.415   -0.114
 IRB           NAN    N    NR15      0.000     -7.297   -1.809   -0.130
 IRB           HNAN   H    H         0.000     -6.978   -2.794   -0.223
 IRB           CAJ    C    CR16      0.000     -9.802   -2.156   -0.209
 IRB           HAJ    H    H         0.000     -9.754   -3.233   -0.316
 IRB           CAK    C    CR16      0.000     -9.929    0.616    0.069
 IRB           HAK    H    H         0.000     -9.981    1.692    0.177
 IRB           CAP    C    CR6       0.000    -11.101   -0.136   -0.027
 IRB           CAH    C    CR16      0.000    -11.024   -1.527   -0.167
 IRB           HAH    H    H         0.000    -11.933   -2.111   -0.243
 IRB           CAO    C    C         0.000    -12.415    0.532    0.017
 IRB           OAA    O    OC       -0.500    -12.482    1.775    0.141
 IRB           OAD    O    OC       -0.500    -13.464   -0.144   -0.072
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
 IRB      BRAE   n/a    CAQ    START
 IRB      CAQ    BRAE   CAY    .
 IRB      CAG    CAQ    HAG    .
 IRB      HAG    CAG    .      .
 IRB      CAY    CAQ    CAW    .
 IRB      NAM    CAY    HNAM   .
 IRB      HNAM   NAM    .      .
 IRB      CAW    CAY    CAU    .
 IRB      CAI    CAW    CAF    .
 IRB      HAI    CAI    .      .
 IRB      CAF    CAI    HAF    .
 IRB      HAF    CAF    .      .
 IRB      CAU    CAW    CAS    .
 IRB      CAR    CAU    OAB    .
 IRB      OAB    CAR    .      .
 IRB      CAS    CAU    CAT    .
 IRB      CAT    CAS    CAX    .
 IRB      NAL    CAT    OAC    .
 IRB      OAC    NAL    HOAC   .
 IRB      HOAC   OAC    .      .
 IRB      CAX    CAT    CAK    .
 IRB      CAV    CAX    CAJ    .
 IRB      NAN    CAV    HNAN   .
 IRB      HNAN   NAN    .      .
 IRB      CAJ    CAV    HAJ    .
 IRB      HAJ    CAJ    .      .
 IRB      CAK    CAX    CAP    .
 IRB      HAK    CAK    .      .
 IRB      CAP    CAK    CAO    .
 IRB      CAH    CAP    HAH    .
 IRB      HAH    CAH    .      .
 IRB      CAO    CAP    OAD    .
 IRB      OAA    CAO    .      .
 IRB      OAD    CAO    .      END
 IRB      CAF    CAG    .    ADD
 IRB      CAH    CAJ    .    ADD
 IRB      NAM    CAR    .    ADD
 IRB      NAN    CAS    .    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
 IRB      OAA    CAO       deloc       1.250    0.020
 IRB      OAB    CAR       double      1.285    0.020
 IRB      OAC    NAL       single      1.392    0.020
 IRB      OAD    CAO       deloc       1.250    0.020
 IRB      CAQ    BRAE      single      1.890    0.020
 IRB      CAF    CAG       double      1.390    0.020
 IRB      CAF    CAI       single      1.390    0.020
 IRB      CAG    CAQ       single      1.390    0.020
 IRB      CAH    CAJ       double      1.390    0.020
 IRB      CAH    CAP       single      1.390    0.020
 IRB      CAI    CAW       double      1.390    0.020
 IRB      CAJ    CAV       single      1.390    0.020
 IRB      CAP    CAK       double      1.390    0.020
 IRB      CAK    CAX       single      1.390    0.020
 IRB      NAL    CAT       double      1.365    0.020
 IRB      NAM    CAR       single      1.340    0.020
 IRB      NAM    CAY       single      1.340    0.020
 IRB      NAN    CAS       single      1.340    0.020
 IRB      NAN    CAV       single      1.340    0.020
 IRB      CAO    CAP       single      1.500    0.020
 IRB      CAY    CAQ       double      1.490    0.020
 IRB      CAR    CAU       single      1.490    0.020
 IRB      CAT    CAS       single      1.490    0.020
 IRB      CAS    CAU       double      1.490    0.020
 IRB      CAX    CAT       single      1.490    0.020
 IRB      CAU    CAW       single      1.490    0.020
 IRB      CAV    CAX       double      1.490    0.020
 IRB      CAW    CAY       single      1.490    0.020
 IRB      HOAC   OAC       single      0.967    0.020
 IRB      HAF    CAF       single      1.083    0.020
 IRB      HAG    CAG       single      1.083    0.020
 IRB      HAH    CAH       single      1.083    0.020
 IRB      HAI    CAI       single      1.083    0.020
 IRB      HAJ    CAJ       single      1.083    0.020
 IRB      HAK    CAK       single      1.083    0.020
 IRB      HNAM   NAM       single      1.040    0.020
 IRB      HNAN   NAN       single      1.040    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
 IRB      BRAE   CAQ    CAG     120.000    3.000
 IRB      BRAE   CAQ    CAY     120.000    3.000
 IRB      CAG    CAQ    CAY     120.000    3.000
 IRB      CAQ    CAG    HAG     120.000    3.000
 IRB      CAQ    CAG    CAF     120.000    3.000
 IRB      HAG    CAG    CAF     120.000    3.000
 IRB      CAQ    CAY    NAM     132.000    3.000
 IRB      CAQ    CAY    CAW     120.000    3.000
 IRB      NAM    CAY    CAW     108.000    3.000
 IRB      CAY    NAM    HNAM    126.000    3.000
 IRB      CAY    NAM    CAR     108.000    3.000
 IRB      HNAM   NAM    CAR     126.000    3.000
 IRB      CAY    CAW    CAI     120.000    3.000
 IRB      CAY    CAW    CAU     108.000    3.000
 IRB      CAI    CAW    CAU     126.000    3.000
 IRB      CAW    CAI    HAI     120.000    3.000
 IRB      CAW    CAI    CAF     120.000    3.000
 IRB      HAI    CAI    CAF     120.000    3.000
 IRB      CAI    CAF    HAF     120.000    3.000
 IRB      CAI    CAF    CAG     120.000    3.000
 IRB      HAF    CAF    CAG     120.000    3.000
 IRB      CAW    CAU    CAR     108.000    3.000
 IRB      CAW    CAU    CAS     108.000    3.000
 IRB      CAR    CAU    CAS     108.000    3.000
 IRB      CAU    CAR    OAB     108.000    3.000
 IRB      CAU    CAR    NAM     108.000    3.000
 IRB      OAB    CAR    NAM     108.000    3.000
 IRB      CAU    CAS    CAT     108.000    3.000
 IRB      CAU    CAS    NAN     108.000    3.000
 IRB      CAT    CAS    NAN     108.000    3.000
 IRB      CAS    CAT    NAL     108.000    3.000
 IRB      CAS    CAT    CAX     108.000    3.000
 IRB      NAL    CAT    CAX     108.000    3.000
 IRB      CAT    NAL    OAC     120.000    3.000
 IRB      NAL    OAC    HOAC    109.470    3.000
 IRB      CAT    CAX    CAV     108.000    3.000
 IRB      CAT    CAX    CAK     126.000    3.000
 IRB      CAV    CAX    CAK     120.000    3.000
 IRB      CAX    CAV    NAN     108.000    3.000
 IRB      CAX    CAV    CAJ     120.000    3.000
 IRB      NAN    CAV    CAJ     132.000    3.000
 IRB      CAV    NAN    HNAN    126.000    3.000
 IRB      CAV    NAN    CAS     108.000    3.000
 IRB      HNAN   NAN    CAS     126.000    3.000
 IRB      CAV    CAJ    HAJ     120.000    3.000
 IRB      CAV    CAJ    CAH     120.000    3.000
 IRB      HAJ    CAJ    CAH     120.000    3.000
 IRB      CAX    CAK    HAK     120.000    3.000
 IRB      CAX    CAK    CAP     120.000    3.000
 IRB      HAK    CAK    CAP     120.000    3.000
 IRB      CAK    CAP    CAH     120.000    3.000
 IRB      CAK    CAP    CAO     120.000    3.000
 IRB      CAH    CAP    CAO     120.000    3.000
 IRB      CAP    CAH    HAH     120.000    3.000
 IRB      CAP    CAH    CAJ     120.000    3.000
 IRB      HAH    CAH    CAJ     120.000    3.000
 IRB      CAP    CAO    OAA     120.000    3.000
 IRB      CAP    CAO    OAD     120.000    3.000
 IRB      OAA    CAO    OAD     123.000    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
 IRB      CONST_1  BRAE   CAQ    CAG    CAF      180.000    0.000   0
 IRB      CONST_2  BRAE   CAQ    CAY    CAW      180.000    0.000   0
 IRB      CONST_3  CAQ    CAY    NAM    CAR      180.000    0.000   0
 IRB      CONST_4  CAY    NAM    CAR    CAU        0.000    0.000   0
 IRB      CONST_5  CAQ    CAY    CAW    CAU      180.000    0.000   0
 IRB      CONST_6  CAY    CAW    CAI    CAF        0.000    0.000   0
 IRB      CONST_7  CAW    CAI    CAF    CAG        0.000    0.000   0
 IRB      CONST_8  CAI    CAF    CAG    CAQ        0.000    0.000   0
 IRB      CONST_9  CAY    CAW    CAU    CAS      180.000    0.000   0
 IRB      CONST_10 CAW    CAU    CAR    OAB      180.000    0.000   0
 IRB      CONST_11 CAW    CAU    CAS    CAT        0.000    0.000   0
 IRB      CONST_12 CAU    CAS    CAT    CAX      180.000    0.000   0
 IRB      var_1    CAS    CAT    NAL    OAC      179.950   20.000   1
 IRB      var_2    CAT    NAL    OAC    HOAC     179.915   20.000   1
 IRB      CONST_13 CAS    CAT    CAX    CAK      180.000    0.000   0
 IRB      CONST_14 CAT    CAX    CAV    CAJ      180.000    0.000   0
 IRB      CONST_15 CAX    CAV    NAN    CAS        0.000    0.000   0
 IRB      CONST_16 CAV    NAN    CAS    CAU      180.000    0.000   0
 IRB      CONST_17 CAX    CAV    CAJ    CAH        0.000    0.000   0
 IRB      CONST_18 CAT    CAX    CAK    CAP      180.000    0.000   0
 IRB      CONST_19 CAX    CAK    CAP    CAO      180.000    0.000   0
 IRB      CONST_20 CAK    CAP    CAH    CAJ        0.000    0.000   0
 IRB      CONST_21 CAP    CAH    CAJ    CAV        0.000    0.000   0
 IRB      var_3    CAK    CAP    CAO    OAD      179.896   20.000   1
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
 IRB      plan-1    CAF       0.020
 IRB      plan-1    CAG       0.020
 IRB      plan-1    CAI       0.020
 IRB      plan-1    HAF       0.020
 IRB      plan-1    CAQ       0.020
 IRB      plan-1    HAG       0.020
 IRB      plan-1    CAW       0.020
 IRB      plan-1    HAI       0.020
 IRB      plan-1    BRAE      0.020
 IRB      plan-1    CAY       0.020
 IRB      plan-1    CAU       0.020
 IRB      plan-1    NAM       0.020
 IRB      plan-1    CAR       0.020
 IRB      plan-1    CAH       0.020
 IRB      plan-1    CAJ       0.020
 IRB      plan-1    CAP       0.020
 IRB      plan-1    HAH       0.020
 IRB      plan-1    CAK       0.020
 IRB      plan-1    CAV       0.020
 IRB      plan-1    HAJ       0.020
 IRB      plan-1    CAX       0.020
 IRB      plan-1    HAK       0.020
 IRB      plan-1    NAN       0.020
 IRB      plan-1    CAS       0.020
 IRB      plan-1    HNAN      0.020
 IRB      plan-1    CAT       0.020
 IRB      plan-1    CAO       0.020
 IRB      plan-1    NAL       0.020
 IRB      plan-1    HNAM      0.020
 IRB      plan-1    OAB       0.020
 IRB      plan-2    NAL       0.020
 IRB      plan-2    OAC       0.020
 IRB      plan-2    CAT       0.020
 IRB      plan-3    CAO       0.020
 IRB      plan-3    OAA       0.020
 IRB      plan-3    OAD       0.020
 IRB      plan-3    CAP       0.020
# ------------------------------------------------------
