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
BAU      BAU '1-((2-HYDROXYETHOXY)METHYL)-5-BENZYL' non-polymer        36  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BAU
#
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
 BAU           OAA    O    O         0.000      0.000    0.000    0.000
 BAU           CAR    C    CR6       0.000     -0.818    0.660   -0.616
 BAU           NAN    N    NR16      0.000     -0.672    0.860   -1.942
 BAU           HAN    H    H         0.000      0.146    0.453   -2.440
 BAU           CAS    C    CR6       0.000     -1.579    1.584   -2.623
 BAU           OAB    O    O         0.000     -1.433    1.756   -3.817
 BAU           CAQ    C    CR6       0.000     -1.932    1.222    0.053
 BAU           CAL    C    CH2       0.000     -2.120    1.012    1.532
 BAU           HAL1   H    H         0.000     -2.718    1.829    1.942
 BAU           HAL2   H    H         0.000     -1.145    0.994    2.024
 BAU           CG     C    CR6       0.000     -2.827   -0.298    1.769
 BAU           CD1    C    CR16      0.000     -4.207   -0.338    1.828
 BAU           HD1    H    H         0.000     -4.781    0.572    1.707
 BAU           CE1    C    CR16      0.000     -4.856   -1.540    2.040
 BAU           HE1    H    H         0.000     -5.938   -1.573    2.080
 BAU           CZ     C    CR16      0.000     -4.122   -2.702    2.202
 BAU           HZ     H    H         0.000     -4.630   -3.643    2.371
 BAU           CE2    C    CR16      0.000     -2.742   -2.660    2.148
 BAU           HE2    H    H         0.000     -2.167   -3.570    2.275
 BAU           CD2    C    CR16      0.000     -2.094   -1.459    1.932
 BAU           HD2    H    H         0.000     -1.012   -1.426    1.890
 BAU           CAI    C    CR16      0.000     -2.825    1.948   -0.654
 BAU           HAI    H    H         0.000     -3.684    2.385   -0.160
 BAU           NAT    N    NR6       0.000     -2.639    2.128   -1.998
 BAU           CAM    C    CH2       0.000     -3.607    2.915   -2.765
 BAU           HAM1   H    H         0.000     -3.075    3.606   -3.423
 BAU           HAM2   H    H         0.000     -4.240    3.482   -2.079
 BAU           OAO    O    O2        0.000     -4.420    2.039   -3.550
 BAU           CAK    C    CH2       0.000     -5.386    1.469   -2.665
 BAU           HAK1   H    H         0.000     -5.927    2.268   -2.155
 BAU           HAK2   H    H         0.000     -4.880    0.845   -1.926
 BAU           CAJ    C    CH2       0.000     -6.371    0.615   -3.467
 BAU           HAJ1   H    H         0.000     -6.812    1.219   -4.263
 BAU           HAJ2   H    H         0.000     -7.161    0.254   -2.806
 BAU           OAC    O    OH1       0.000     -5.680   -0.497   -4.039
 BAU           HAC    H    H         0.000     -6.302   -1.036   -4.546
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
 BAU      OAA    n/a    CAR    START
 BAU      CAR    OAA    CAQ    .
 BAU      NAN    CAR    CAS    .
 BAU      HAN    NAN    .      .
 BAU      CAS    NAN    OAB    .
 BAU      OAB    CAS    .      .
 BAU      CAQ    CAR    CAI    .
 BAU      CAL    CAQ    CG     .
 BAU      HAL1   CAL    .      .
 BAU      HAL2   CAL    .      .
 BAU      CG     CAL    CD1    .
 BAU      CD1    CG     CE1    .
 BAU      HD1    CD1    .      .
 BAU      CE1    CD1    CZ     .
 BAU      HE1    CE1    .      .
 BAU      CZ     CE1    CE2    .
 BAU      HZ     CZ     .      .
 BAU      CE2    CZ     CD2    .
 BAU      HE2    CE2    .      .
 BAU      CD2    CE2    HD2    .
 BAU      HD2    CD2    .      .
 BAU      CAI    CAQ    NAT    .
 BAU      HAI    CAI    .      .
 BAU      NAT    CAI    CAM    .
 BAU      CAM    NAT    OAO    .
 BAU      HAM1   CAM    .      .
 BAU      HAM2   CAM    .      .
 BAU      OAO    CAM    CAK    .
 BAU      CAK    OAO    CAJ    .
 BAU      HAK1   CAK    .      .
 BAU      HAK2   CAK    .      .
 BAU      CAJ    CAK    OAC    .
 BAU      HAJ1   CAJ    .      .
 BAU      HAJ2   CAJ    .      .
 BAU      OAC    CAJ    HAC    .
 BAU      HAC    OAC    .      END
 BAU      NAT    CAS    .    ADD
 BAU      CG     CD2    .    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
 BAU      OAC    CAJ       single      1.432    0.020
 BAU      HAC    OAC       single      0.967    0.020
 BAU      CAJ    CAK       single      1.524    0.020
 BAU      HAJ1   CAJ       single      1.092    0.020
 BAU      HAJ2   CAJ       single      1.092    0.020
 BAU      CAK    OAO       single      1.426    0.020
 BAU      HAK1   CAK       single      1.092    0.020
 BAU      HAK2   CAK       single      1.092    0.020
 BAU      OAO    CAM       single      1.426    0.020
 BAU      CAM    NAT       single      1.465    0.020
 BAU      HAM1   CAM       single      1.092    0.020
 BAU      HAM2   CAM       single      1.092    0.020
 BAU      NAT    CAS       single      1.410    0.020
 BAU      NAT    CAI       single      1.337    0.020
 BAU      OAB    CAS       double      1.250    0.020
 BAU      CAS    NAN       single      1.337    0.020
 BAU      NAN    CAR       single      1.337    0.020
 BAU      HAN    NAN       single      1.040    0.020
 BAU      CAR    OAA       double      1.250    0.020
 BAU      CAQ    CAR       single      1.487    0.020
 BAU      CAI    CAQ       double      1.390    0.020
 BAU      HAI    CAI       single      1.083    0.020
 BAU      CAL    CAQ       single      1.511    0.020
 BAU      CG     CAL       single      1.511    0.020
 BAU      HAL1   CAL       single      1.092    0.020
 BAU      HAL2   CAL       single      1.092    0.020
 BAU      CG     CD2       double      1.390    0.020
 BAU      CD1    CG        single      1.390    0.020
 BAU      CD2    CE2       single      1.390    0.020
 BAU      HD2    CD2       single      1.083    0.020
 BAU      CE2    CZ        double      1.390    0.020
 BAU      HE2    CE2       single      1.083    0.020
 BAU      CZ     CE1       single      1.390    0.020
 BAU      HZ     CZ        single      1.083    0.020
 BAU      CE1    CD1       double      1.390    0.020
 BAU      HE1    CE1       single      1.083    0.020
 BAU      HD1    CD1       single      1.083    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
 BAU      OAA    CAR    NAN     120.000    3.000
 BAU      OAA    CAR    CAQ     120.000    3.000
 BAU      NAN    CAR    CAQ     120.000    3.000
 BAU      CAR    NAN    HAN     120.000    3.000
 BAU      CAR    NAN    CAS     120.000    3.000
 BAU      HAN    NAN    CAS     120.000    3.000
 BAU      NAN    CAS    OAB     120.000    3.000
 BAU      NAN    CAS    NAT     120.000    3.000
 BAU      OAB    CAS    NAT     120.000    3.000
 BAU      CAR    CAQ    CAL     120.000    3.000
 BAU      CAR    CAQ    CAI     120.000    3.000
 BAU      CAL    CAQ    CAI     120.000    3.000
 BAU      CAQ    CAL    HAL1    109.470    3.000
 BAU      CAQ    CAL    HAL2    109.470    3.000
 BAU      CAQ    CAL    CG      109.470    3.000
 BAU      HAL1   CAL    HAL2    107.900    3.000
 BAU      HAL1   CAL    CG      109.470    3.000
 BAU      HAL2   CAL    CG      109.470    3.000
 BAU      CAL    CG     CD1     120.000    3.000
 BAU      CAL    CG     CD2     120.000    3.000
 BAU      CD1    CG     CD2     120.000    3.000
 BAU      CG     CD1    HD1     120.000    3.000
 BAU      CG     CD1    CE1     120.000    3.000
 BAU      HD1    CD1    CE1     120.000    3.000
 BAU      CD1    CE1    HE1     120.000    3.000
 BAU      CD1    CE1    CZ      120.000    3.000
 BAU      HE1    CE1    CZ      120.000    3.000
 BAU      CE1    CZ     HZ      120.000    3.000
 BAU      CE1    CZ     CE2     120.000    3.000
 BAU      HZ     CZ     CE2     120.000    3.000
 BAU      CZ     CE2    HE2     120.000    3.000
 BAU      CZ     CE2    CD2     120.000    3.000
 BAU      HE2    CE2    CD2     120.000    3.000
 BAU      CE2    CD2    HD2     120.000    3.000
 BAU      CE2    CD2    CG      120.000    3.000
 BAU      HD2    CD2    CG      120.000    3.000
 BAU      CAQ    CAI    HAI     120.000    3.000
 BAU      CAQ    CAI    NAT     120.000    3.000
 BAU      HAI    CAI    NAT     120.000    3.000
 BAU      CAI    NAT    CAM     120.000    3.000
 BAU      CAI    NAT    CAS     120.000    3.000
 BAU      CAM    NAT    CAS     120.000    3.000
 BAU      NAT    CAM    HAM1    109.470    3.000
 BAU      NAT    CAM    HAM2    109.470    3.000
 BAU      NAT    CAM    OAO     109.500    3.000
 BAU      HAM1   CAM    HAM2    107.900    3.000
 BAU      HAM1   CAM    OAO     109.470    3.000
 BAU      HAM2   CAM    OAO     109.470    3.000
 BAU      CAM    OAO    CAK     111.800    3.000
 BAU      OAO    CAK    HAK1    109.470    3.000
 BAU      OAO    CAK    HAK2    109.470    3.000
 BAU      OAO    CAK    CAJ     109.470    3.000
 BAU      HAK1   CAK    HAK2    107.900    3.000
 BAU      HAK1   CAK    CAJ     109.470    3.000
 BAU      HAK2   CAK    CAJ     109.470    3.000
 BAU      CAK    CAJ    HAJ1    109.470    3.000
 BAU      CAK    CAJ    HAJ2    109.470    3.000
 BAU      CAK    CAJ    OAC     109.470    3.000
 BAU      HAJ1   CAJ    HAJ2    107.900    3.000
 BAU      HAJ1   CAJ    OAC     109.470    3.000
 BAU      HAJ2   CAJ    OAC     109.470    3.000
 BAU      CAJ    OAC    HAC     109.470    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
 BAU      CONST_1  OAA    CAR    NAN    CAS      180.000    0.000   0
 BAU      CONST_2  CAR    NAN    CAS    OAB      180.000    0.000   0
 BAU      CONST_3  OAA    CAR    CAQ    CAI      180.000    0.000   0
 BAU      var_1    CAR    CAQ    CAL    CG       -84.975   20.000   2
 BAU      var_2    CAQ    CAL    CG     CD1      -90.260   20.000   2
 BAU      CONST_4  CAL    CG     CD2    CE2      180.000    0.000   0
 BAU      CONST_5  CAL    CG     CD1    CE1      180.000    0.000   0
 BAU      CONST_6  CG     CD1    CE1    CZ         0.000    0.000   0
 BAU      CONST_7  CD1    CE1    CZ     CE2        0.000    0.000   0
 BAU      CONST_8  CE1    CZ     CE2    CD2        0.000    0.000   0
 BAU      CONST_9  CZ     CE2    CD2    CG         0.000    0.000   0
 BAU      CONST_10 CAR    CAQ    CAI    NAT        0.000    0.000   0
 BAU      CONST_11 CAQ    CAI    NAT    CAM      180.000    0.000   0
 BAU      CONST_12 CAI    NAT    CAS    NAN        0.000    0.000   0
 BAU      var_3    CAI    NAT    CAM    OAO     -105.262   20.000   1
 BAU      var_4    NAT    CAM    OAO    CAK       78.012   20.000   1
 BAU      var_5    CAM    OAO    CAK    CAJ      174.893   20.000   1
 BAU      var_6    OAO    CAK    CAJ    OAC       65.027   20.000   3
 BAU      var_7    CAK    CAJ    OAC    HAC     -179.993   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
 BAU      plan-1    NAT       0.020
 BAU      plan-1    CAM       0.020
 BAU      plan-1    CAS       0.020
 BAU      plan-1    CAI       0.020
 BAU      plan-1    NAN       0.020
 BAU      plan-1    CAR       0.020
 BAU      plan-1    CAQ       0.020
 BAU      plan-1    OAB       0.020
 BAU      plan-1    HAN       0.020
 BAU      plan-1    OAA       0.020
 BAU      plan-1    HAI       0.020
 BAU      plan-1    CAL       0.020
 BAU      plan-2    CG        0.020
 BAU      plan-2    CAL       0.020
 BAU      plan-2    CD2       0.020
 BAU      plan-2    CD1       0.020
 BAU      plan-2    CE2       0.020
 BAU      plan-2    CZ        0.020
 BAU      plan-2    CE1       0.020
 BAU      plan-2    HD2       0.020
 BAU      plan-2    HE2       0.020
 BAU      plan-2    HZ        0.020
 BAU      plan-2    HE1       0.020
 BAU      plan-2    HD1       0.020
# ------------------------------------------------------
