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
BBB      BBB '1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BE' non-polymer        51  29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BBB
#
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
 BBB           OAA    O    O         0.000      0.000    0.000    0.000
 BBB           CBA    C    CR6       0.000     -0.106    0.884   -0.847
 BBB           NAS    N    NR16      0.000      0.800    1.920   -0.971
 BBB           HAS    H    H         0.000      1.591    1.930   -0.296
 BBB           CBB    C    CR6       0.000      0.764    2.952   -1.905
 BBB           OAB    O    O         0.000      1.636    3.823   -1.916
 BBB           CAZ    C    CR6       0.000     -1.236    0.903   -1.823
 BBB           CAY    C    CR6       0.000     -1.280    1.892   -2.738
 BBB           OAD    O    OH1       0.000     -2.276    1.985   -3.695
 BBB           HAD    H    H         0.000     -2.740    1.137   -3.768
 BBB           NBC    N    NR6       0.000     -0.319    2.900   -2.794
 BBB           CAR    C    CH2       0.000     -0.444    3.938   -3.819
 BBB           HAR1   H    H         0.000     -0.011    4.872   -3.455
 BBB           HAR2   H    H         0.000     -1.498    4.096   -4.059
 BBB           OAT    O    O2        0.000      0.249    3.514   -4.982
 BBB           CAO    C    CH2       0.000      0.194    4.496   -6.008
 BBB           HAO1   H    H         0.000      0.651    5.423   -5.655
 BBB           HAO2   H    H         0.000     -0.847    4.686   -6.279
 BBB           CAN    C    CH2       0.000      0.949    3.988   -7.221
 BBB           HAN1   H    H         0.000      1.994    3.810   -6.956
 BBB           HAN2   H    H         0.000      0.899    4.728   -8.022
 BBB           OAC    O    OH1       0.000      0.357    2.771   -7.659
 BBB           HAC    H    H         0.000      0.603    2.059   -7.055
 BBB           CAQ    C    CH2       0.000     -2.233   -0.210   -1.660
 BBB           HAQ1   H    H         0.000     -3.138    0.066   -2.205
 BBB           HAQ2   H    H         0.000     -2.464   -0.302   -0.596
 BBB           CAW    C    CR6       0.000     -1.715   -1.521   -2.176
 BBB           CAM    C    CR16      0.000     -1.067   -1.567   -3.404
 BBB           HAM    H    H         0.000     -0.937   -0.663   -3.986
 BBB           CAX    C    CR6       0.000     -0.584   -2.785   -3.884
 BBB           CAL    C    CR16      0.000     -0.754   -3.947   -3.132
 BBB           HAL    H    H         0.000     -0.380   -4.893   -3.504
 BBB           CAH    C    CR16      0.000     -1.406   -3.891   -1.900
 BBB           HAH    H    H         0.000     -1.537   -4.794   -1.316
 BBB           CAK    C    CR16      0.000     -1.888   -2.674   -1.420
 BBB           HAK    H    H         0.000     -2.394   -2.628   -0.463
 BBB           OAU    O    O2        0.000      0.050   -2.839   -5.086
 BBB           CAP    C    CH2       0.000      0.189   -1.614   -5.804
 BBB           HAP1   H    H         0.000      0.781   -0.910   -5.216
 BBB           HAP2   H    H         0.000     -0.797   -1.187   -5.996
 BBB           CAV    C    CR6       0.000      0.881   -1.886   -7.107
 BBB           CAI    C    CR16      0.000      0.129   -2.198   -8.234
 BBB           HAI    H    H         0.000     -0.951   -2.246   -8.171
 BBB           CAF    C    CR16      0.000      0.773   -2.450   -9.446
 BBB           HAF    H    H         0.000      0.192   -2.694  -10.327
 BBB           CAE    C    CR16      0.000      2.163   -2.389   -9.523
 BBB           HAE    H    H         0.000      2.663   -2.585  -10.464
 BBB           CAG    C    CR16      0.000      2.912   -2.074   -8.389
 BBB           HAG    H    H         0.000      3.992   -2.026   -8.449
 BBB           CAJ    C    CR16      0.000      2.269   -1.822   -7.177
 BBB           HAJ    H    H         0.000      2.847   -1.577   -6.294
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
 BBB      OAA    n/a    CBA    START
 BBB      CBA    OAA    CAZ    .
 BBB      NAS    CBA    CBB    .
 BBB      HAS    NAS    .      .
 BBB      CBB    NAS    OAB    .
 BBB      OAB    CBB    .      .
 BBB      CAZ    CBA    CAQ    .
 BBB      CAY    CAZ    NBC    .
 BBB      OAD    CAY    HAD    .
 BBB      HAD    OAD    .      .
 BBB      NBC    CAY    CAR    .
 BBB      CAR    NBC    OAT    .
 BBB      HAR1   CAR    .      .
 BBB      HAR2   CAR    .      .
 BBB      OAT    CAR    CAO    .
 BBB      CAO    OAT    CAN    .
 BBB      HAO1   CAO    .      .
 BBB      HAO2   CAO    .      .
 BBB      CAN    CAO    OAC    .
 BBB      HAN1   CAN    .      .
 BBB      HAN2   CAN    .      .
 BBB      OAC    CAN    HAC    .
 BBB      HAC    OAC    .      .
 BBB      CAQ    CAZ    CAW    .
 BBB      HAQ1   CAQ    .      .
 BBB      HAQ2   CAQ    .      .
 BBB      CAW    CAQ    CAM    .
 BBB      CAM    CAW    CAX    .
 BBB      HAM    CAM    .      .
 BBB      CAX    CAM    OAU    .
 BBB      CAL    CAX    CAH    .
 BBB      HAL    CAL    .      .
 BBB      CAH    CAL    CAK    .
 BBB      HAH    CAH    .      .
 BBB      CAK    CAH    HAK    .
 BBB      HAK    CAK    .      .
 BBB      OAU    CAX    CAP    .
 BBB      CAP    OAU    CAV    .
 BBB      HAP1   CAP    .      .
 BBB      HAP2   CAP    .      .
 BBB      CAV    CAP    CAI    .
 BBB      CAI    CAV    CAF    .
 BBB      HAI    CAI    .      .
 BBB      CAF    CAI    CAE    .
 BBB      HAF    CAF    .      .
 BBB      CAE    CAF    CAG    .
 BBB      HAE    CAE    .      .
 BBB      CAG    CAE    CAJ    .
 BBB      HAG    CAG    .      .
 BBB      CAJ    CAG    HAJ    .
 BBB      HAJ    CAJ    .      END
 BBB      NBC    CBB    .    ADD
 BBB      CAW    CAK    .    ADD
 BBB      CAV    CAJ    .    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
 BBB      OAC    CAN       single      1.432    0.020
 BBB      HAC    OAC       single      0.967    0.020
 BBB      CAN    CAO       single      1.524    0.020
 BBB      HAN1   CAN       single      1.092    0.020
 BBB      HAN2   CAN       single      1.092    0.020
 BBB      CAO    OAT       single      1.426    0.020
 BBB      HAO1   CAO       single      1.092    0.020
 BBB      HAO2   CAO       single      1.092    0.020
 BBB      OAT    CAR       single      1.426    0.020
 BBB      CAR    NBC       single      1.465    0.020
 BBB      HAR1   CAR       single      1.092    0.020
 BBB      HAR2   CAR       single      1.092    0.020
 BBB      NBC    CBB       single      1.410    0.020
 BBB      NBC    CAY       single      1.410    0.020
 BBB      OAB    CBB       double      1.250    0.020
 BBB      CBB    NAS       single      1.337    0.020
 BBB      NAS    CBA       single      1.337    0.020
 BBB      HAS    NAS       single      1.040    0.020
 BBB      CBA    OAA       double      1.250    0.020
 BBB      CAZ    CBA       single      1.487    0.020
 BBB      CAY    CAZ       double      1.487    0.020
 BBB      OAD    CAY       single      1.362    0.020
 BBB      CAQ    CAZ       single      1.511    0.020
 BBB      CAW    CAQ       single      1.511    0.020
 BBB      HAQ1   CAQ       single      1.092    0.020
 BBB      HAQ2   CAQ       single      1.092    0.020
 BBB      CAW    CAK       double      1.390    0.020
 BBB      CAM    CAW       single      1.390    0.020
 BBB      CAK    CAH       single      1.390    0.020
 BBB      HAK    CAK       single      1.083    0.020
 BBB      CAH    CAL       double      1.390    0.020
 BBB      HAH    CAH       single      1.083    0.020
 BBB      CAL    CAX       single      1.390    0.020
 BBB      HAL    CAL       single      1.083    0.020
 BBB      CAX    CAM       double      1.390    0.020
 BBB      HAM    CAM       single      1.083    0.020
 BBB      OAU    CAX       single      1.370    0.020
 BBB      CAP    OAU       single      1.426    0.020
 BBB      CAV    CAP       single      1.511    0.020
 BBB      HAP1   CAP       single      1.092    0.020
 BBB      HAP2   CAP       single      1.092    0.020
 BBB      CAV    CAJ       double      1.390    0.020
 BBB      CAI    CAV       single      1.390    0.020
 BBB      CAJ    CAG       single      1.390    0.020
 BBB      HAJ    CAJ       single      1.083    0.020
 BBB      CAG    CAE       double      1.390    0.020
 BBB      HAG    CAG       single      1.083    0.020
 BBB      CAE    CAF       single      1.390    0.020
 BBB      HAE    CAE       single      1.083    0.020
 BBB      CAF    CAI       double      1.390    0.020
 BBB      HAF    CAF       single      1.083    0.020
 BBB      HAI    CAI       single      1.083    0.020
 BBB      HAD    OAD       single      0.967    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
 BBB      OAA    CBA    NAS     120.000    3.000
 BBB      OAA    CBA    CAZ     120.000    3.000
 BBB      NAS    CBA    CAZ     120.000    3.000
 BBB      CBA    NAS    HAS     120.000    3.000
 BBB      CBA    NAS    CBB     120.000    3.000
 BBB      HAS    NAS    CBB     120.000    3.000
 BBB      NAS    CBB    OAB     120.000    3.000
 BBB      NAS    CBB    NBC     120.000    3.000
 BBB      OAB    CBB    NBC     120.000    3.000
 BBB      CBA    CAZ    CAY     120.000    3.000
 BBB      CBA    CAZ    CAQ     120.000    3.000
 BBB      CAY    CAZ    CAQ     120.000    3.000
 BBB      CAZ    CAY    OAD     120.000    3.000
 BBB      CAZ    CAY    NBC     120.000    3.000
 BBB      OAD    CAY    NBC     120.000    3.000
 BBB      CAY    OAD    HAD     109.470    3.000
 BBB      CAY    NBC    CAR     120.000    3.000
 BBB      CAY    NBC    CBB     120.000    3.000
 BBB      CAR    NBC    CBB     120.000    3.000
 BBB      NBC    CAR    HAR1    109.470    3.000
 BBB      NBC    CAR    HAR2    109.470    3.000
 BBB      NBC    CAR    OAT     109.500    3.000
 BBB      HAR1   CAR    HAR2    107.900    3.000
 BBB      HAR1   CAR    OAT     109.470    3.000
 BBB      HAR2   CAR    OAT     109.470    3.000
 BBB      CAR    OAT    CAO     111.800    3.000
 BBB      OAT    CAO    HAO1    109.470    3.000
 BBB      OAT    CAO    HAO2    109.470    3.000
 BBB      OAT    CAO    CAN     109.470    3.000
 BBB      HAO1   CAO    HAO2    107.900    3.000
 BBB      HAO1   CAO    CAN     109.470    3.000
 BBB      HAO2   CAO    CAN     109.470    3.000
 BBB      CAO    CAN    HAN1    109.470    3.000
 BBB      CAO    CAN    HAN2    109.470    3.000
 BBB      CAO    CAN    OAC     109.470    3.000
 BBB      HAN1   CAN    HAN2    107.900    3.000
 BBB      HAN1   CAN    OAC     109.470    3.000
 BBB      HAN2   CAN    OAC     109.470    3.000
 BBB      CAN    OAC    HAC     109.470    3.000
 BBB      CAZ    CAQ    HAQ1    109.470    3.000
 BBB      CAZ    CAQ    HAQ2    109.470    3.000
 BBB      CAZ    CAQ    CAW     109.470    3.000
 BBB      HAQ1   CAQ    HAQ2    107.900    3.000
 BBB      HAQ1   CAQ    CAW     109.470    3.000
 BBB      HAQ2   CAQ    CAW     109.470    3.000
 BBB      CAQ    CAW    CAM     120.000    3.000
 BBB      CAQ    CAW    CAK     120.000    3.000
 BBB      CAM    CAW    CAK     120.000    3.000
 BBB      CAW    CAM    HAM     120.000    3.000
 BBB      CAW    CAM    CAX     120.000    3.000
 BBB      HAM    CAM    CAX     120.000    3.000
 BBB      CAM    CAX    CAL     120.000    3.000
 BBB      CAM    CAX    OAU     120.000    3.000
 BBB      CAL    CAX    OAU     120.000    3.000
 BBB      CAX    CAL    HAL     120.000    3.000
 BBB      CAX    CAL    CAH     120.000    3.000
 BBB      HAL    CAL    CAH     120.000    3.000
 BBB      CAL    CAH    HAH     120.000    3.000
 BBB      CAL    CAH    CAK     120.000    3.000
 BBB      HAH    CAH    CAK     120.000    3.000
 BBB      CAH    CAK    HAK     120.000    3.000
 BBB      CAH    CAK    CAW     120.000    3.000
 BBB      HAK    CAK    CAW     120.000    3.000
 BBB      CAX    OAU    CAP     120.000    3.000
 BBB      OAU    CAP    HAP1    109.470    3.000
 BBB      OAU    CAP    HAP2    109.470    3.000
 BBB      OAU    CAP    CAV     109.470    3.000
 BBB      HAP1   CAP    HAP2    107.900    3.000
 BBB      HAP1   CAP    CAV     109.470    3.000
 BBB      HAP2   CAP    CAV     109.470    3.000
 BBB      CAP    CAV    CAI     120.000    3.000
 BBB      CAP    CAV    CAJ     120.000    3.000
 BBB      CAI    CAV    CAJ     120.000    3.000
 BBB      CAV    CAI    HAI     120.000    3.000
 BBB      CAV    CAI    CAF     120.000    3.000
 BBB      HAI    CAI    CAF     120.000    3.000
 BBB      CAI    CAF    HAF     120.000    3.000
 BBB      CAI    CAF    CAE     120.000    3.000
 BBB      HAF    CAF    CAE     120.000    3.000
 BBB      CAF    CAE    HAE     120.000    3.000
 BBB      CAF    CAE    CAG     120.000    3.000
 BBB      HAE    CAE    CAG     120.000    3.000
 BBB      CAE    CAG    HAG     120.000    3.000
 BBB      CAE    CAG    CAJ     120.000    3.000
 BBB      HAG    CAG    CAJ     120.000    3.000
 BBB      CAG    CAJ    HAJ     120.000    3.000
 BBB      CAG    CAJ    CAV     120.000    3.000
 BBB      HAJ    CAJ    CAV     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
 BBB      CONST_1  OAA    CBA    NAS    CBB      180.000    0.000   0
 BBB      CONST_2  CBA    NAS    CBB    OAB      180.000    0.000   0
 BBB      CONST_3  OAA    CBA    CAZ    CAQ        0.000    0.000   0
 BBB      CONST_4  CBA    CAZ    CAY    NBC        0.000    0.000   0
 BBB      var_1    CAZ    CAY    OAD    HAD      -16.599   20.000   1
 BBB      CONST_5  CAZ    CAY    NBC    CAR      180.000    0.000   0
 BBB      CONST_6  CAY    NBC    CBB    NAS        0.000    0.000   0
 BBB      var_2    CAY    NBC    CAR    OAT      -89.997   20.000   1
 BBB      var_3    NBC    CAR    OAT    CAO     -178.552   20.000   1
 BBB      var_4    CAR    OAT    CAO    CAN     -179.986   20.000   1
 BBB      var_5    OAT    CAO    CAN    OAC       59.132   20.000   3
 BBB      var_6    CAO    CAN    OAC    HAC      -74.766   20.000   1
 BBB      var_7    CBA    CAZ    CAQ    CAW      -75.672   20.000   2
 BBB      var_8    CAZ    CAQ    CAW    CAM      -44.970   20.000   2
 BBB      CONST_7  CAQ    CAW    CAK    CAH      180.000    0.000   0
 BBB      CONST_8  CAQ    CAW    CAM    CAX      180.000    0.000   0
 BBB      CONST_9  CAW    CAM    CAX    OAU      180.000    0.000   0
 BBB      CONST_10 CAM    CAX    CAL    CAH        0.000    0.000   0
 BBB      CONST_11 CAX    CAL    CAH    CAK        0.000    0.000   0
 BBB      CONST_12 CAL    CAH    CAK    CAW        0.000    0.000   0
 BBB      var_9    CAM    CAX    OAU    CAP        0.045   20.000   1
 BBB      var_10   CAX    OAU    CAP    CAV     -178.702   20.000   1
 BBB      var_11   OAU    CAP    CAV    CAI       90.004   20.000   2
 BBB      CONST_13 CAP    CAV    CAJ    CAG      180.000    0.000   0
 BBB      CONST_14 CAP    CAV    CAI    CAF      180.000    0.000   0
 BBB      CONST_15 CAV    CAI    CAF    CAE        0.000    0.000   0
 BBB      CONST_16 CAI    CAF    CAE    CAG        0.000    0.000   0
 BBB      CONST_17 CAF    CAE    CAG    CAJ        0.000    0.000   0
 BBB      CONST_18 CAE    CAG    CAJ    CAV        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
 BBB      plan-1    NBC       0.020
 BBB      plan-1    CAR       0.020
 BBB      plan-1    CBB       0.020
 BBB      plan-1    CAY       0.020
 BBB      plan-1    NAS       0.020
 BBB      plan-1    CBA       0.020
 BBB      plan-1    CAZ       0.020
 BBB      plan-1    OAB       0.020
 BBB      plan-1    HAS       0.020
 BBB      plan-1    OAA       0.020
 BBB      plan-1    OAD       0.020
 BBB      plan-1    CAQ       0.020
 BBB      plan-2    CAW       0.020
 BBB      plan-2    CAQ       0.020
 BBB      plan-2    CAK       0.020
 BBB      plan-2    CAM       0.020
 BBB      plan-2    CAH       0.020
 BBB      plan-2    CAL       0.020
 BBB      plan-2    CAX       0.020
 BBB      plan-2    HAK       0.020
 BBB      plan-2    HAH       0.020
 BBB      plan-2    HAL       0.020
 BBB      plan-2    HAM       0.020
 BBB      plan-2    OAU       0.020
 BBB      plan-3    CAV       0.020
 BBB      plan-3    CAP       0.020
 BBB      plan-3    CAJ       0.020
 BBB      plan-3    CAI       0.020
 BBB      plan-3    CAG       0.020
 BBB      plan-3    CAE       0.020
 BBB      plan-3    CAF       0.020
 BBB      plan-3    HAJ       0.020
 BBB      plan-3    HAG       0.020
 BBB      plan-3    HAE       0.020
 BBB      plan-3    HAF       0.020
 BBB      plan-3    HAI       0.020
# ------------------------------------------------------
