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
BA4      BA4 '"[[(3R,4R,5S,6R)-3-(butanoylamino)-4' non-polymer        50  27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BA4
#
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
 BA4           OAN    O    O         0.000      0.000    0.000    0.000
 BA4           CAG    C    C         0.000     -0.311   -0.497    1.061
 BA4           CAH    C    CH2       0.000     -0.070   -1.964    1.306
 BA4           HAH    H    H         0.000     -1.021   -2.459    1.514
 BA4           HAHA   H    H         0.000      0.597   -2.086    2.162
 BA4           C1     C    CH2       0.000      0.571   -2.589    0.066
 BA4           H1     H    H         0.000      1.521   -2.093   -0.142
 BA4           H1A    H    H         0.000     -0.097   -2.467   -0.790
 BA4           C2     C    CH3       0.000      0.816   -4.079    0.314
 BA4           H2B    H    H         0.000     -0.106   -4.563    0.516
 BA4           H2A    H    H         0.000      1.260   -4.515   -0.544
 BA4           H2     H    H         0.000      1.464   -4.200    1.144
 BA4           NAI    N    NH1       0.000     -0.871    0.263    2.023
 BA4           HNAI   H    H         0.000     -1.130   -0.150    2.907
 BA4           CAB    C    CH1       0.000     -1.105    1.690    1.785
 BA4           HAB    H    H         0.000     -0.292    2.101    1.170
 BA4           CAC    C    CH1       0.000     -1.164    2.432    3.122
 BA4           HAC    H    H         0.000     -1.882    1.933    3.787
 BA4           OAJ    O    OH1       0.000      0.130    2.432    3.728
 BA4           HOAJ   H    H         0.000      0.092    2.907    4.569
 BA4           CAD    C    CH1       0.000     -1.615    3.875    2.872
 BA4           HAD    H    H         0.000     -0.894    4.375    2.209
 BA4           OAK    O    OH1       0.000     -1.682    4.574    4.116
 BA4           HOAK   H    H         0.000     -1.968    5.484    3.958
 BA4           CAE    C    CH1       0.000     -2.997    3.869    2.214
 BA4           HAE    H    H         0.000     -3.722    3.391    2.887
 BA4           CAF    C    CH2       0.000     -3.433    5.307    1.929
 BA4           HAF    H    H         0.000     -2.760    5.752    1.194
 BA4           H22    H    H         0.000     -3.396    5.887    2.854
 BA4           OAM    O    OH1       0.000     -4.767    5.308    1.418
 BA4           H23    H    H         0.000     -5.042    6.218    1.239
 BA4           OAL    O    O2        0.000     -2.931    3.137    0.984
 BA4           CAA    C    C         0.000     -2.427    1.879    1.073
 BA4           NAY    N    N         0.000     -3.058    0.873    0.569
 BA4           OAQ    O    O2        0.000     -4.124    1.044    0.004
 BA4           CAP    C    C         0.000     -4.731   -0.047   -0.499
 BA4           OAR    O    O         0.000     -4.215   -1.140   -0.378
 BA4           NAO    N    NH1       0.000     -5.915    0.073   -1.132
 BA4           HNAO   H    H         0.000     -6.383    0.968   -1.162
 BA4           CAS    C    CR6       0.000     -6.496   -1.042   -1.747
 BA4           CAX    C    CR16      0.000     -5.692   -2.015   -2.326
 BA4           HAX    H    H         0.000     -4.614   -1.910   -2.306
 BA4           CAW    C    CR16      0.000     -6.268   -3.116   -2.927
 BA4           HAW    H    H         0.000     -5.641   -3.879   -3.373
 BA4           CAV    C    CR16      0.000     -7.644   -3.247   -2.962
 BA4           HAV    H    H         0.000     -8.093   -4.110   -3.437
 BA4           CAU    C    CR16      0.000     -8.447   -2.278   -2.389
 BA4           HAU    H    H         0.000     -9.525   -2.383   -2.417
 BA4           CAT    C    CR16      0.000     -7.877   -1.176   -1.782
 BA4           HAT    H    H         0.000     -8.507   -0.417   -1.334
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
 BA4      OAN    n/a    CAG    START
 BA4      CAG    OAN    NAI    .
 BA4      CAH    CAG    C1     .
 BA4      HAH    CAH    .      .
 BA4      HAHA   CAH    .      .
 BA4      C1     CAH    C2     .
 BA4      H1     C1     .      .
 BA4      H1A    C1     .      .
 BA4      C2     C1     H2     .
 BA4      H2B    C2     .      .
 BA4      H2A    C2     .      .
 BA4      H2     C2     .      .
 BA4      NAI    CAG    CAB    .
 BA4      HNAI   NAI    .      .
 BA4      CAB    NAI    CAA    .
 BA4      HAB    CAB    .      .
 BA4      CAC    CAB    CAD    .
 BA4      HAC    CAC    .      .
 BA4      OAJ    CAC    HOAJ   .
 BA4      HOAJ   OAJ    .      .
 BA4      CAD    CAC    CAE    .
 BA4      HAD    CAD    .      .
 BA4      OAK    CAD    HOAK   .
 BA4      HOAK   OAK    .      .
 BA4      CAE    CAD    OAL    .
 BA4      HAE    CAE    .      .
 BA4      CAF    CAE    OAM    .
 BA4      HAF    CAF    .      .
 BA4      H22    CAF    .      .
 BA4      OAM    CAF    H23    .
 BA4      H23    OAM    .      .
 BA4      OAL    CAE    .      .
 BA4      CAA    CAB    NAY    .
 BA4      NAY    CAA    OAQ    .
 BA4      OAQ    NAY    CAP    .
 BA4      CAP    OAQ    NAO    .
 BA4      OAR    CAP    .      .
 BA4      NAO    CAP    CAS    .
 BA4      HNAO   NAO    .      .
 BA4      CAS    NAO    CAX    .
 BA4      CAX    CAS    CAW    .
 BA4      HAX    CAX    .      .
 BA4      CAW    CAX    CAV    .
 BA4      HAW    CAW    .      .
 BA4      CAV    CAW    CAU    .
 BA4      HAV    CAV    .      .
 BA4      CAU    CAV    CAT    .
 BA4      HAU    CAU    .      .
 BA4      CAT    CAU    HAT    .
 BA4      HAT    CAT    .      END
 BA4      CAS    CAT    .    ADD
 BA4      CAA    OAL    .    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
 BA4      OAR    CAP       double      1.220    0.020
 BA4      CAP    OAQ       single      1.454    0.020
 BA4      NAO    CAP       single      1.330    0.020
 BA4      HNAO   NAO       single      1.010    0.020
 BA4      CAS    NAO       single      1.350    0.020
 BA4      CAS    CAT       double      1.390    0.020
 BA4      HAT    CAT       single      1.083    0.020
 BA4      CAT    CAU       single      1.390    0.020
 BA4      HAU    CAU       single      1.083    0.020
 BA4      CAU    CAV       double      1.390    0.020
 BA4      CAV    CAW       single      1.390    0.020
 BA4      HAV    CAV       single      1.083    0.020
 BA4      CAW    CAX       double      1.390    0.020
 BA4      HAW    CAW       single      1.083    0.020
 BA4      CAX    CAS       single      1.390    0.020
 BA4      HAX    CAX       single      1.083    0.020
 BA4      OAQ    NAY       single      1.255    0.020
 BA4      NAY    CAA       double      1.260    0.020
 BA4      CAA    OAL       single      1.454    0.020
 BA4      CAA    CAB       single      1.500    0.020
 BA4      OAL    CAE       single      1.426    0.020
 BA4      CAF    CAE       single      1.524    0.020
 BA4      CAE    CAD       single      1.524    0.020
 BA4      HAE    CAE       single      1.099    0.020
 BA4      OAM    CAF       single      1.432    0.020
 BA4      HAF    CAF       single      1.092    0.020
 BA4      OAK    CAD       single      1.432    0.020
 BA4      HAD    CAD       single      1.099    0.020
 BA4      HOAK   OAK       single      0.967    0.020
 BA4      CAD    CAC       single      1.524    0.020
 BA4      OAJ    CAC       single      1.432    0.020
 BA4      HAC    CAC       single      1.099    0.020
 BA4      HOAJ   OAJ       single      0.967    0.020
 BA4      CAC    CAB       single      1.524    0.020
 BA4      HAB    CAB       single      1.099    0.020
 BA4      CAB    NAI       single      1.450    0.020
 BA4      NAI    CAG       single      1.330    0.020
 BA4      HNAI   NAI       single      1.010    0.020
 BA4      CAG    OAN       double      1.220    0.020
 BA4      CAH    CAG       single      1.510    0.020
 BA4      HAH    CAH       single      1.092    0.020
 BA4      HAHA   CAH       single      1.092    0.020
 BA4      C1     CAH       single      1.524    0.020
 BA4      H1     C1        single      1.092    0.020
 BA4      H1A    C1        single      1.092    0.020
 BA4      C2     C1        single      1.513    0.020
 BA4      H2     C2        single      1.059    0.020
 BA4      H2A    C2        single      1.059    0.020
 BA4      H2B    C2        single      1.059    0.020
 BA4      H22    CAF       single      1.092    0.020
 BA4      H23    OAM       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
 BA4      OAN    CAG    CAH     120.500    3.000
 BA4      OAN    CAG    NAI     123.000    3.000
 BA4      CAH    CAG    NAI     116.500    3.000
 BA4      CAG    CAH    HAH     109.470    3.000
 BA4      CAG    CAH    HAHA    109.470    3.000
 BA4      CAG    CAH    C1      109.470    3.000
 BA4      HAH    CAH    HAHA    107.900    3.000
 BA4      HAH    CAH    C1      109.470    3.000
 BA4      HAHA   CAH    C1      109.470    3.000
 BA4      CAH    C1     H1      109.470    3.000
 BA4      CAH    C1     H1A     109.470    3.000
 BA4      CAH    C1     C2      111.000    3.000
 BA4      H1     C1     H1A     107.900    3.000
 BA4      H1     C1     C2      109.470    3.000
 BA4      H1A    C1     C2      109.470    3.000
 BA4      C1     C2     H2B     109.470    3.000
 BA4      C1     C2     H2A     109.470    3.000
 BA4      C1     C2     H2      109.470    3.000
 BA4      H2B    C2     H2A     109.470    3.000
 BA4      H2B    C2     H2      109.470    3.000
 BA4      H2A    C2     H2      109.470    3.000
 BA4      CAG    NAI    HNAI    120.000    3.000
 BA4      CAG    NAI    CAB     121.500    3.000
 BA4      HNAI   NAI    CAB     118.500    3.000
 BA4      NAI    CAB    HAB     108.550    3.000
 BA4      NAI    CAB    CAC     110.000    3.000
 BA4      NAI    CAB    CAA     111.600    3.000
 BA4      HAB    CAB    CAC     108.340    3.000
 BA4      HAB    CAB    CAA     108.810    3.000
 BA4      CAC    CAB    CAA     109.470    3.000
 BA4      CAB    CAC    HAC     108.340    3.000
 BA4      CAB    CAC    OAJ     109.470    3.000
 BA4      CAB    CAC    CAD     111.000    3.000
 BA4      HAC    CAC    OAJ     109.470    3.000
 BA4      HAC    CAC    CAD     108.340    3.000
 BA4      OAJ    CAC    CAD     109.470    3.000
 BA4      CAC    OAJ    HOAJ    109.470    3.000
 BA4      CAC    CAD    HAD     108.340    3.000
 BA4      CAC    CAD    OAK     109.470    3.000
 BA4      CAC    CAD    CAE     111.000    3.000
 BA4      HAD    CAD    OAK     109.470    3.000
 BA4      HAD    CAD    CAE     108.340    3.000
 BA4      OAK    CAD    CAE     109.470    3.000
 BA4      CAD    OAK    HOAK    109.470    3.000
 BA4      CAD    CAE    HAE     108.340    3.000
 BA4      CAD    CAE    CAF     111.000    3.000
 BA4      CAD    CAE    OAL     109.470    3.000
 BA4      HAE    CAE    CAF     108.340    3.000
 BA4      HAE    CAE    OAL     109.470    3.000
 BA4      CAF    CAE    OAL     109.470    3.000
 BA4      CAE    CAF    HAF     109.470    3.000
 BA4      CAE    CAF    H22     109.470    3.000
 BA4      CAE    CAF    OAM     109.470    3.000
 BA4      HAF    CAF    H22     107.900    3.000
 BA4      HAF    CAF    OAM     109.470    3.000
 BA4      H22    CAF    OAM     109.470    3.000
 BA4      CAF    OAM    H23     109.470    3.000
 BA4      CAE    OAL    CAA     111.800    3.000
 BA4      CAB    CAA    NAY     116.500    3.000
 BA4      CAB    CAA    OAL     120.000    3.000
 BA4      NAY    CAA    OAL     120.000    3.000
 BA4      CAA    NAY    OAQ     120.000    3.000
 BA4      NAY    OAQ    CAP     120.000    3.000
 BA4      OAQ    CAP    OAR     119.000    3.000
 BA4      OAQ    CAP    NAO     118.000    3.000
 BA4      OAR    CAP    NAO     123.000    3.000
 BA4      CAP    NAO    HNAO    120.000    3.000
 BA4      CAP    NAO    CAS     120.000    3.000
 BA4      HNAO   NAO    CAS     120.000    3.000
 BA4      NAO    CAS    CAX     120.000    3.000
 BA4      NAO    CAS    CAT     120.000    3.000
 BA4      CAX    CAS    CAT     120.000    3.000
 BA4      CAS    CAX    HAX     120.000    3.000
 BA4      CAS    CAX    CAW     120.000    3.000
 BA4      HAX    CAX    CAW     120.000    3.000
 BA4      CAX    CAW    HAW     120.000    3.000
 BA4      CAX    CAW    CAV     120.000    3.000
 BA4      HAW    CAW    CAV     120.000    3.000
 BA4      CAW    CAV    HAV     120.000    3.000
 BA4      CAW    CAV    CAU     120.000    3.000
 BA4      HAV    CAV    CAU     120.000    3.000
 BA4      CAV    CAU    HAU     120.000    3.000
 BA4      CAV    CAU    CAT     120.000    3.000
 BA4      HAU    CAU    CAT     120.000    3.000
 BA4      CAU    CAT    HAT     120.000    3.000
 BA4      CAU    CAT    CAS     120.000    3.000
 BA4      HAT    CAT    CAS     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
 BA4      var_1    OAN    CAG    CAH    C1        -0.018   20.000   3
 BA4      var_2    CAG    CAH    C1     C2       179.988   20.000   3
 BA4      var_3    CAH    C1     C2     H2       -60.015   20.000   3
 BA4      CONST_1  OAN    CAG    NAI    CAB        0.000    0.000   0
 BA4      var_4    CAG    NAI    CAB    CAA       85.036   20.000   3
 BA4      var_5    NAI    CAB    CAC    CAD      180.000   20.000   3
 BA4      var_6    CAB    CAC    OAJ    HOAJ     179.574   20.000   1
 BA4      var_7    CAB    CAC    CAD    CAE       60.000   20.000   3
 BA4      var_8    CAC    CAD    OAK    HOAK    -179.903   20.000   1
 BA4      var_9    CAC    CAD    CAE    OAL      -60.000   20.000   3
 BA4      var_10   CAD    CAE    CAF    OAM     -175.220   20.000   3
 BA4      var_11   CAE    CAF    OAM    H23      179.974   20.000   1
 BA4      var_12   CAD    CAE    OAL    CAA       60.000   20.000   1
 BA4      var_13   NAI    CAB    CAA    NAY        0.000   20.000   3
 BA4      var_14   CAB    CAA    OAL    CAE      -60.000   20.000   1
 BA4      CONST_2  CAB    CAA    NAY    OAQ      180.000    0.000   0
 BA4      var_15   CAA    NAY    OAQ    CAP     -179.984   20.000   1
 BA4      var_16   NAY    OAQ    CAP    NAO      179.773   20.000   1
 BA4      CONST_3  OAQ    CAP    NAO    CAS      180.000    0.000   0
 BA4      var_17   CAP    NAO    CAS    CAX      -33.426   20.000   1
 BA4      CONST_4  NAO    CAS    CAT    CAU      180.000    0.000   0
 BA4      CONST_5  NAO    CAS    CAX    CAW      180.000    0.000   0
 BA4      CONST_6  CAS    CAX    CAW    CAV        0.000    0.000   0
 BA4      CONST_7  CAX    CAW    CAV    CAU        0.000    0.000   0
 BA4      CONST_8  CAW    CAV    CAU    CAT        0.000    0.000   0
 BA4      CONST_9  CAV    CAU    CAT    CAS        0.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BA4      chir_01  CAE    OAL    CAF    CAD       positiv
 BA4      chir_02  CAD    CAE    OAK    CAC       negativ
 BA4      chir_03  CAC    CAD    OAJ    CAB       positiv
 BA4      chir_04  CAB    CAA    CAC    NAI       negativ
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
 BA4      plan-1    CAP       0.020
 BA4      plan-1    OAR       0.020
 BA4      plan-1    NAO       0.020
 BA4      plan-1    OAQ       0.020
 BA4      plan-1    HNAO      0.020
 BA4      plan-2    NAO       0.020
 BA4      plan-2    CAP       0.020
 BA4      plan-2    CAS       0.020
 BA4      plan-2    HNAO      0.020
 BA4      plan-3    CAS       0.020
 BA4      plan-3    NAO       0.020
 BA4      plan-3    CAT       0.020
 BA4      plan-3    CAX       0.020
 BA4      plan-3    CAU       0.020
 BA4      plan-3    CAV       0.020
 BA4      plan-3    CAW       0.020
 BA4      plan-3    HAT       0.020
 BA4      plan-3    HAU       0.020
 BA4      plan-3    HAV       0.020
 BA4      plan-3    HAW       0.020
 BA4      plan-3    HAX       0.020
 BA4      plan-3    HNAO      0.020
 BA4      plan-4    NAY       0.020
 BA4      plan-4    OAQ       0.020
 BA4      plan-4    CAA       0.020
 BA4      plan-4    OAL       0.020
 BA4      plan-4    CAB       0.020
 BA4      plan-5    NAI       0.020
 BA4      plan-5    CAB       0.020
 BA4      plan-5    CAG       0.020
 BA4      plan-5    HNAI      0.020
 BA4      plan-6    CAG       0.020
 BA4      plan-6    NAI       0.020
 BA4      plan-6    OAN       0.020
 BA4      plan-6    CAH       0.020
 BA4      plan-6    HNAI      0.020
# ------------------------------------------------------
