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
OCB      OCB 'OCTANOYLCARNITINE                   ' non-polymer        49  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OCB
#
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
 OCB           OAS    O    OC       -0.500      0.000    0.000    0.000
 OCB           CAR    C    C         0.000      0.284   -0.326    1.174
 OCB           OAL    O    OC       -0.500      1.404   -0.818    1.433
 OCB           CAQ    C    CH2       0.000     -0.724   -0.126    2.276
 OCB           HAQ1   H    H         0.000     -0.308    0.545    3.031
 OCB           HAQ2   H    H         0.000     -0.957   -1.089    2.735
 OCB           CAP    C    CH1       0.000     -2.001    0.487    1.695
 OCB           HAP    H    H         0.000     -1.737    1.426    1.188
 OCB           CAO    C    CH2       0.000     -2.976    0.805    2.830
 OCB           HAO1   H    H         0.000     -2.495    1.475    3.546
 OCB           HAO2   H    H         0.000     -3.262   -0.120    3.335
 OCB           NAN    N    NT        1.000     -4.173    1.453    2.278
 OCB           CAM    C    CH3       0.000     -3.773    2.461    1.288
 OCB           HAM3   H    H         0.000     -4.631    2.975    0.941
 OCB           HAM2   H    H         0.000     -3.106    3.150    1.737
 OCB           HAM1   H    H         0.000     -3.293    1.985    0.474
 OCB           CAJ    C    CH3       0.000     -4.921    2.103    3.363
 OCB           HAJ3   H    H         0.000     -5.785    2.569    2.967
 OCB           HAJ2   H    H         0.000     -5.209    1.376    4.078
 OCB           HAJ1   H    H         0.000     -4.309    2.831    3.828
 OCB           CAT    C    CH3       0.000     -5.024    0.444    1.634
 OCB           HAT3   H    H         0.000     -5.941    0.888    1.346
 OCB           HAT2   H    H         0.000     -4.532    0.063    0.777
 OCB           HAT1   H    H         0.000     -5.212   -0.346    2.314
 OCB           OAK    O    O2       -0.500     -2.609   -0.443    0.688
 OCB           CAH    C    C         0.000     -2.512   -0.268   -0.547
 OCB           OAI    O    O        -0.500     -1.985    0.776   -0.992
 OCB           CAG    C    CH2       0.000     -3.028   -1.317   -1.499
 OCB           HAG1   H    H         0.000     -4.097   -1.462   -1.336
 OCB           HAG2   H    H         0.000     -2.503   -2.258   -1.323
 OCB           CAF    C    CH2       0.000     -2.787   -0.859   -2.940
 OCB           HAF1   H    H         0.000     -1.717   -0.714   -3.102
 OCB           HAF2   H    H         0.000     -3.311    0.083   -3.114
 OCB           CAE    C    CH2       0.000     -3.312   -1.923   -3.906
 OCB           HAE1   H    H         0.000     -4.382   -2.067   -3.742
 OCB           HAE2   H    H         0.000     -2.788   -2.865   -3.729
 OCB           CAD    C    CH2       0.000     -3.072   -1.467   -5.347
 OCB           HAD1   H    H         0.000     -2.002   -1.321   -5.508
 OCB           HAD2   H    H         0.000     -3.596   -0.525   -5.521
 OCB           CAC    C    CH2       0.000     -3.595   -2.530   -6.313
 OCB           HAC1   H    H         0.000     -4.665   -2.675   -6.150
 OCB           HAC2   H    H         0.000     -3.071   -3.471   -6.137
 OCB           CAB    C    CH2       0.000     -3.355   -2.073   -7.753
 OCB           HAB1   H    H         0.000     -2.285   -1.928   -7.915
 OCB           HAB2   H    H         0.000     -3.880   -1.131   -7.928
 OCB           CAA    C    CH3       0.000     -3.879   -3.138   -8.720
 OCB           HAA3   H    H         0.000     -3.371   -4.053   -8.553
 OCB           HAA2   H    H         0.000     -4.918   -3.281   -8.565
 OCB           HAA1   H    H         0.000     -3.715   -2.824   -9.720
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
 OCB      OAS    n/a    CAR    START
 OCB      CAR    OAS    CAQ    .
 OCB      OAL    CAR    .      .
 OCB      CAQ    CAR    CAP    .
 OCB      HAQ1   CAQ    .      .
 OCB      HAQ2   CAQ    .      .
 OCB      CAP    CAQ    OAK    .
 OCB      HAP    CAP    .      .
 OCB      CAO    CAP    NAN    .
 OCB      HAO1   CAO    .      .
 OCB      HAO2   CAO    .      .
 OCB      NAN    CAO    CAT    .
 OCB      CAM    NAN    HAM1   .
 OCB      HAM3   CAM    .      .
 OCB      HAM2   CAM    .      .
 OCB      HAM1   CAM    .      .
 OCB      CAJ    NAN    HAJ1   .
 OCB      HAJ3   CAJ    .      .
 OCB      HAJ2   CAJ    .      .
 OCB      HAJ1   CAJ    .      .
 OCB      CAT    NAN    HAT1   .
 OCB      HAT3   CAT    .      .
 OCB      HAT2   CAT    .      .
 OCB      HAT1   CAT    .      .
 OCB      OAK    CAP    CAH    .
 OCB      CAH    OAK    CAG    .
 OCB      OAI    CAH    .      .
 OCB      CAG    CAH    CAF    .
 OCB      HAG1   CAG    .      .
 OCB      HAG2   CAG    .      .
 OCB      CAF    CAG    CAE    .
 OCB      HAF1   CAF    .      .
 OCB      HAF2   CAF    .      .
 OCB      CAE    CAF    CAD    .
 OCB      HAE1   CAE    .      .
 OCB      HAE2   CAE    .      .
 OCB      CAD    CAE    CAC    .
 OCB      HAD1   CAD    .      .
 OCB      HAD2   CAD    .      .
 OCB      CAC    CAD    CAB    .
 OCB      HAC1   CAC    .      .
 OCB      HAC2   CAC    .      .
 OCB      CAB    CAC    CAA    .
 OCB      HAB1   CAB    .      .
 OCB      HAB2   CAB    .      .
 OCB      CAA    CAB    HAA1   .
 OCB      HAA3   CAA    .      .
 OCB      HAA2   CAA    .      .
 OCB      HAA1   CAA    .      END
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
 OCB      CAA    CAB       single      1.513    0.020
 OCB      HAA1   CAA       single      1.059    0.020
 OCB      HAA2   CAA       single      1.059    0.020
 OCB      HAA3   CAA       single      1.059    0.020
 OCB      CAB    CAC       single      1.524    0.020
 OCB      HAB1   CAB       single      1.092    0.020
 OCB      HAB2   CAB       single      1.092    0.020
 OCB      CAC    CAD       single      1.524    0.020
 OCB      HAC1   CAC       single      1.092    0.020
 OCB      HAC2   CAC       single      1.092    0.020
 OCB      CAD    CAE       single      1.524    0.020
 OCB      HAD1   CAD       single      1.092    0.020
 OCB      HAD2   CAD       single      1.092    0.020
 OCB      CAE    CAF       single      1.524    0.020
 OCB      HAE1   CAE       single      1.092    0.020
 OCB      HAE2   CAE       single      1.092    0.020
 OCB      CAF    CAG       single      1.524    0.020
 OCB      HAF1   CAF       single      1.092    0.020
 OCB      HAF2   CAF       single      1.092    0.020
 OCB      CAG    CAH       single      1.510    0.020
 OCB      HAG1   CAG       single      1.092    0.020
 OCB      HAG2   CAG       single      1.092    0.020
 OCB      OAI    CAH       deloc       1.220    0.020
 OCB      CAH    OAK       deloc       1.454    0.020
 OCB      OAK    CAP       single      1.426    0.020
 OCB      CAP    CAQ       single      1.524    0.020
 OCB      CAO    CAP       single      1.524    0.020
 OCB      HAP    CAP       single      1.099    0.020
 OCB      CAQ    CAR       single      1.510    0.020
 OCB      HAQ1   CAQ       single      1.092    0.020
 OCB      HAQ2   CAQ       single      1.092    0.020
 OCB      OAL    CAR       deloc       1.250    0.020
 OCB      CAR    OAS       deloc       1.250    0.020
 OCB      NAN    CAO       single      1.469    0.020
 OCB      HAO1   CAO       single      1.092    0.020
 OCB      HAO2   CAO       single      1.092    0.020
 OCB      CAT    NAN       single      1.469    0.020
 OCB      CAJ    NAN       single      1.469    0.020
 OCB      CAM    NAN       single      1.469    0.020
 OCB      HAT1   CAT       single      1.059    0.020
 OCB      HAT2   CAT       single      1.059    0.020
 OCB      HAT3   CAT       single      1.059    0.020
 OCB      HAJ1   CAJ       single      1.059    0.020
 OCB      HAJ2   CAJ       single      1.059    0.020
 OCB      HAJ3   CAJ       single      1.059    0.020
 OCB      HAM1   CAM       single      1.059    0.020
 OCB      HAM2   CAM       single      1.059    0.020
 OCB      HAM3   CAM       single      1.059    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
 OCB      OAS    CAR    OAL     123.000    3.000
 OCB      OAS    CAR    CAQ     118.500    3.000
 OCB      OAL    CAR    CAQ     118.500    3.000
 OCB      CAR    CAQ    HAQ1    109.470    3.000
 OCB      CAR    CAQ    HAQ2    109.470    3.000
 OCB      CAR    CAQ    CAP     109.470    3.000
 OCB      HAQ1   CAQ    HAQ2    107.900    3.000
 OCB      HAQ1   CAQ    CAP     109.470    3.000
 OCB      HAQ2   CAQ    CAP     109.470    3.000
 OCB      CAQ    CAP    HAP     108.340    3.000
 OCB      CAQ    CAP    CAO     109.470    3.000
 OCB      CAQ    CAP    OAK     109.470    3.000
 OCB      HAP    CAP    CAO     108.340    3.000
 OCB      HAP    CAP    OAK     109.470    3.000
 OCB      CAO    CAP    OAK     109.470    3.000
 OCB      CAP    CAO    HAO1    109.470    3.000
 OCB      CAP    CAO    HAO2    109.470    3.000
 OCB      CAP    CAO    NAN     109.500    3.000
 OCB      HAO1   CAO    HAO2    107.900    3.000
 OCB      HAO1   CAO    NAN     109.470    3.000
 OCB      HAO2   CAO    NAN     109.470    3.000
 OCB      CAO    NAN    CAM     109.470    3.000
 OCB      CAO    NAN    CAJ     109.470    3.000
 OCB      CAO    NAN    CAT     109.470    3.000
 OCB      CAM    NAN    CAJ     109.470    3.000
 OCB      CAM    NAN    CAT     109.470    3.000
 OCB      CAJ    NAN    CAT     109.470    3.000
 OCB      NAN    CAM    HAM3    109.470    3.000
 OCB      NAN    CAM    HAM2    109.470    3.000
 OCB      NAN    CAM    HAM1    109.470    3.000
 OCB      HAM3   CAM    HAM2    109.470    3.000
 OCB      HAM3   CAM    HAM1    109.470    3.000
 OCB      HAM2   CAM    HAM1    109.470    3.000
 OCB      NAN    CAJ    HAJ3    109.470    3.000
 OCB      NAN    CAJ    HAJ2    109.470    3.000
 OCB      NAN    CAJ    HAJ1    109.470    3.000
 OCB      HAJ3   CAJ    HAJ2    109.470    3.000
 OCB      HAJ3   CAJ    HAJ1    109.470    3.000
 OCB      HAJ2   CAJ    HAJ1    109.470    3.000
 OCB      NAN    CAT    HAT3    109.470    3.000
 OCB      NAN    CAT    HAT2    109.470    3.000
 OCB      NAN    CAT    HAT1    109.470    3.000
 OCB      HAT3   CAT    HAT2    109.470    3.000
 OCB      HAT3   CAT    HAT1    109.470    3.000
 OCB      HAT2   CAT    HAT1    109.470    3.000
 OCB      CAP    OAK    CAH     111.800    3.000
 OCB      OAK    CAH    OAI     119.000    3.000
 OCB      OAK    CAH    CAG     120.000    3.000
 OCB      OAI    CAH    CAG     120.500    3.000
 OCB      CAH    CAG    HAG1    109.470    3.000
 OCB      CAH    CAG    HAG2    109.470    3.000
 OCB      CAH    CAG    CAF     109.470    3.000
 OCB      HAG1   CAG    HAG2    107.900    3.000
 OCB      HAG1   CAG    CAF     109.470    3.000
 OCB      HAG2   CAG    CAF     109.470    3.000
 OCB      CAG    CAF    HAF1    109.470    3.000
 OCB      CAG    CAF    HAF2    109.470    3.000
 OCB      CAG    CAF    CAE     111.000    3.000
 OCB      HAF1   CAF    HAF2    107.900    3.000
 OCB      HAF1   CAF    CAE     109.470    3.000
 OCB      HAF2   CAF    CAE     109.470    3.000
 OCB      CAF    CAE    HAE1    109.470    3.000
 OCB      CAF    CAE    HAE2    109.470    3.000
 OCB      CAF    CAE    CAD     111.000    3.000
 OCB      HAE1   CAE    HAE2    107.900    3.000
 OCB      HAE1   CAE    CAD     109.470    3.000
 OCB      HAE2   CAE    CAD     109.470    3.000
 OCB      CAE    CAD    HAD1    109.470    3.000
 OCB      CAE    CAD    HAD2    109.470    3.000
 OCB      CAE    CAD    CAC     111.000    3.000
 OCB      HAD1   CAD    HAD2    107.900    3.000
 OCB      HAD1   CAD    CAC     109.470    3.000
 OCB      HAD2   CAD    CAC     109.470    3.000
 OCB      CAD    CAC    HAC1    109.470    3.000
 OCB      CAD    CAC    HAC2    109.470    3.000
 OCB      CAD    CAC    CAB     111.000    3.000
 OCB      HAC1   CAC    HAC2    107.900    3.000
 OCB      HAC1   CAC    CAB     109.470    3.000
 OCB      HAC2   CAC    CAB     109.470    3.000
 OCB      CAC    CAB    HAB1    109.470    3.000
 OCB      CAC    CAB    HAB2    109.470    3.000
 OCB      CAC    CAB    CAA     111.000    3.000
 OCB      HAB1   CAB    HAB2    107.900    3.000
 OCB      HAB1   CAB    CAA     109.470    3.000
 OCB      HAB2   CAB    CAA     109.470    3.000
 OCB      CAB    CAA    HAA3    109.470    3.000
 OCB      CAB    CAA    HAA2    109.470    3.000
 OCB      CAB    CAA    HAA1    109.470    3.000
 OCB      HAA3   CAA    HAA2    109.470    3.000
 OCB      HAA3   CAA    HAA1    109.470    3.000
 OCB      HAA2   CAA    HAA1    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
 OCB      var_1    OAS    CAR    CAQ    CAP        0.021   20.000   3
 OCB      var_2    CAR    CAQ    CAP    OAK       61.859   20.000   3
 OCB      var_3    CAQ    CAP    CAO    NAN      177.246   20.000   3
 OCB      var_4    CAP    CAO    NAN    CAT       76.320   20.000   1
 OCB      var_5    CAO    NAN    CAM    HAM1      63.982   20.000   1
 OCB      var_6    CAO    NAN    CAJ    HAJ1      60.060   20.000   1
 OCB      var_7    CAO    NAN    CAT    HAT1      52.824   20.000   1
 OCB      var_8    CAQ    CAP    OAK    CAH     -103.039   20.000   1
 OCB      var_9    CAP    OAK    CAH    CAG      173.761   20.000   1
 OCB      var_10   OAK    CAH    CAG    CAF      179.986   20.000   3
 OCB      var_11   CAH    CAG    CAF    CAE     -179.956   20.000   3
 OCB      var_12   CAG    CAF    CAE    CAD     -179.991   20.000   3
 OCB      var_13   CAF    CAE    CAD    CAC      179.967   20.000   3
 OCB      var_14   CAE    CAD    CAC    CAB      179.998   20.000   3
 OCB      var_15   CAD    CAC    CAB    CAA      179.991   20.000   3
 OCB      var_16   CAC    CAB    CAA    HAA1     179.980   20.000   3
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
 OCB      chir_01  CAP    OAK    CAQ    CAO       positiv
 OCB      chir_02  NAN    CAO    CAT    CAJ       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
 OCB      plan-1    CAH       0.020
 OCB      plan-1    CAG       0.020
 OCB      plan-1    OAI       0.020
 OCB      plan-1    OAK       0.020
 OCB      plan-2    CAR       0.020
 OCB      plan-2    CAQ       0.020
 OCB      plan-2    OAL       0.020
 OCB      plan-2    OAS       0.020
# ------------------------------------------------------
