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
3B4      3B4 '2-(cyclohexylamino)benzoic acid     ' non-polymer        32  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3B4
#
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
 3B4           OAA    O    OC       -0.500      0.000    0.000    0.000
 3B4           CAM    C    C         0.000      0.128    1.215    0.268
 3B4           OAB    O    OC       -0.500      1.268    1.701    0.437
 3B4           CAO    C    CR6       0.000     -1.063    2.074    0.385
 3B4           CAF    C    CR16      0.000     -0.921    3.453    0.560
 3B4           HAF    H    H         0.000      0.067    3.895    0.606
 3B4           CAD    C    CR16      0.000     -2.039    4.250    0.675
 3B4           HAD    H    H         0.000     -1.926    5.318    0.816
 3B4           CAC    C    CR16      0.000     -3.306    3.692    0.610
 3B4           HAC    H    H         0.000     -4.178    4.328    0.700
 3B4           CAE    C    CR16      0.000     -3.463    2.332    0.430
 3B4           HAE    H    H         0.000     -4.457    1.905    0.381
 3B4           CAN    C    CR6       0.000     -2.348    1.512    0.313
 3B4           NAL    N    NH1       0.000     -2.503    0.145    0.133
 3B4           HNAL   H    H         0.000     -1.695   -0.438   -0.035
 3B4           CAP    C    CH1       0.000     -3.839   -0.454    0.186
 3B4           HAP    H    H         0.000     -4.449    0.077    0.930
 3B4           CAJ    C    CH2       0.000     -4.502   -0.345   -1.189
 3B4           HAJA   H    H         0.000     -3.895   -0.872   -1.928
 3B4           HAJ    H    H         0.000     -4.584    0.707   -1.471
 3B4           CAK    C    CH2       0.000     -3.723   -1.927    0.580
 3B4           HAK    H    H         0.000     -3.249   -2.004    1.561
 3B4           HAKA   H    H         0.000     -3.115   -2.454   -0.158
 3B4           CAI    C    CH2       0.000     -5.118   -2.553    0.636
 3B4           HAI    H    H         0.000     -5.723   -2.026    1.376
 3B4           HAIA   H    H         0.000     -5.033   -3.605    0.918
 3B4           CAG    C    CH2       0.000     -5.780   -2.444   -0.739
 3B4           HAG    H    H         0.000     -6.776   -2.892   -0.699
 3B4           HAGA   H    H         0.000     -5.174   -2.973   -1.477
 3B4           CAH    C    CH2       0.000     -5.898   -0.970   -1.134
 3B4           HAHA   H    H         0.000     -6.505   -0.443   -0.395
 3B4           HAH    H    H         0.000     -6.372   -0.893   -2.114
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
 3B4      OAA    n/a    CAM    START
 3B4      CAM    OAA    CAO    .
 3B4      OAB    CAM    .      .
 3B4      CAO    CAM    CAN    .
 3B4      CAF    CAO    CAD    .
 3B4      HAF    CAF    .      .
 3B4      CAD    CAF    CAC    .
 3B4      HAD    CAD    .      .
 3B4      CAC    CAD    CAE    .
 3B4      HAC    CAC    .      .
 3B4      CAE    CAC    HAE    .
 3B4      HAE    CAE    .      .
 3B4      CAN    CAO    NAL    .
 3B4      NAL    CAN    CAP    .
 3B4      HNAL   NAL    .      .
 3B4      CAP    NAL    CAK    .
 3B4      HAP    CAP    .      .
 3B4      CAJ    CAP    HAJ    .
 3B4      HAJA   CAJ    .      .
 3B4      HAJ    CAJ    .      .
 3B4      CAK    CAP    CAI    .
 3B4      HAK    CAK    .      .
 3B4      HAKA   CAK    .      .
 3B4      CAI    CAK    CAG    .
 3B4      HAI    CAI    .      .
 3B4      HAIA   CAI    .      .
 3B4      CAG    CAI    CAH    .
 3B4      HAG    CAG    .      .
 3B4      HAGA   CAG    .      .
 3B4      CAH    CAG    HAH    .
 3B4      HAHA   CAH    .      .
 3B4      HAH    CAH    .      END
 3B4      CAJ    CAH    .    ADD
 3B4      CAN    CAE    .    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
 3B4      CAJ    CAP       single      1.524    0.020
 3B4      CAJ    CAH       single      1.524    0.020
 3B4      HAJ    CAJ       single      1.092    0.020
 3B4      HAJA   CAJ       single      1.092    0.020
 3B4      CAH    CAG       single      1.524    0.020
 3B4      HAH    CAH       single      1.092    0.020
 3B4      HAHA   CAH       single      1.092    0.020
 3B4      CAG    CAI       single      1.524    0.020
 3B4      HAG    CAG       single      1.092    0.020
 3B4      HAGA   CAG       single      1.092    0.020
 3B4      CAI    CAK       single      1.524    0.020
 3B4      HAI    CAI       single      1.092    0.020
 3B4      HAIA   CAI       single      1.092    0.020
 3B4      CAK    CAP       single      1.524    0.020
 3B4      HAK    CAK       single      1.092    0.020
 3B4      HAKA   CAK       single      1.092    0.020
 3B4      CAP    NAL       single      1.450    0.020
 3B4      HAP    CAP       single      1.099    0.020
 3B4      NAL    CAN       single      1.350    0.020
 3B4      HNAL   NAL       single      1.010    0.020
 3B4      CAN    CAE       double      1.390    0.020
 3B4      CAN    CAO       single      1.487    0.020
 3B4      CAE    CAC       single      1.390    0.020
 3B4      HAE    CAE       single      1.083    0.020
 3B4      CAC    CAD       double      1.390    0.020
 3B4      HAC    CAC       single      1.083    0.020
 3B4      CAD    CAF       single      1.390    0.020
 3B4      HAD    CAD       single      1.083    0.020
 3B4      CAF    CAO       double      1.390    0.020
 3B4      HAF    CAF       single      1.083    0.020
 3B4      CAO    CAM       single      1.500    0.020
 3B4      CAM    OAA       deloc       1.250    0.020
 3B4      OAB    CAM       deloc       1.250    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
 3B4      OAA    CAM    OAB     123.000    3.000
 3B4      OAA    CAM    CAO     120.000    3.000
 3B4      OAB    CAM    CAO     120.000    3.000
 3B4      CAM    CAO    CAF     120.000    3.000
 3B4      CAM    CAO    CAN     120.000    3.000
 3B4      CAF    CAO    CAN     120.000    3.000
 3B4      CAO    CAF    HAF     120.000    3.000
 3B4      CAO    CAF    CAD     120.000    3.000
 3B4      HAF    CAF    CAD     120.000    3.000
 3B4      CAF    CAD    HAD     120.000    3.000
 3B4      CAF    CAD    CAC     120.000    3.000
 3B4      HAD    CAD    CAC     120.000    3.000
 3B4      CAD    CAC    HAC     120.000    3.000
 3B4      CAD    CAC    CAE     120.000    3.000
 3B4      HAC    CAC    CAE     120.000    3.000
 3B4      CAC    CAE    HAE     120.000    3.000
 3B4      CAC    CAE    CAN     120.000    3.000
 3B4      HAE    CAE    CAN     120.000    3.000
 3B4      CAO    CAN    NAL     120.000    3.000
 3B4      CAO    CAN    CAE     120.000    3.000
 3B4      NAL    CAN    CAE     120.000    3.000
 3B4      CAN    NAL    HNAL    120.000    3.000
 3B4      CAN    NAL    CAP     120.000    3.000
 3B4      HNAL   NAL    CAP     118.500    3.000
 3B4      NAL    CAP    HAP     108.550    3.000
 3B4      NAL    CAP    CAJ     110.000    3.000
 3B4      NAL    CAP    CAK     110.000    3.000
 3B4      HAP    CAP    CAJ     108.340    3.000
 3B4      HAP    CAP    CAK     108.340    3.000
 3B4      CAJ    CAP    CAK     109.470    3.000
 3B4      CAP    CAJ    HAJA    109.470    3.000
 3B4      CAP    CAJ    HAJ     109.470    3.000
 3B4      CAP    CAJ    CAH     111.000    3.000
 3B4      HAJA   CAJ    HAJ     107.900    3.000
 3B4      HAJA   CAJ    CAH     109.470    3.000
 3B4      HAJ    CAJ    CAH     109.470    3.000
 3B4      CAP    CAK    HAK     109.470    3.000
 3B4      CAP    CAK    HAKA    109.470    3.000
 3B4      CAP    CAK    CAI     111.000    3.000
 3B4      HAK    CAK    HAKA    107.900    3.000
 3B4      HAK    CAK    CAI     109.470    3.000
 3B4      HAKA   CAK    CAI     109.470    3.000
 3B4      CAK    CAI    HAI     109.470    3.000
 3B4      CAK    CAI    HAIA    109.470    3.000
 3B4      CAK    CAI    CAG     111.000    3.000
 3B4      HAI    CAI    HAIA    107.900    3.000
 3B4      HAI    CAI    CAG     109.470    3.000
 3B4      HAIA   CAI    CAG     109.470    3.000
 3B4      CAI    CAG    HAG     109.470    3.000
 3B4      CAI    CAG    HAGA    109.470    3.000
 3B4      CAI    CAG    CAH     111.000    3.000
 3B4      HAG    CAG    HAGA    107.900    3.000
 3B4      HAG    CAG    CAH     109.470    3.000
 3B4      HAGA   CAG    CAH     109.470    3.000
 3B4      CAG    CAH    HAHA    109.470    3.000
 3B4      CAG    CAH    HAH     109.470    3.000
 3B4      CAG    CAH    CAJ     111.000    3.000
 3B4      HAHA   CAH    HAH     107.900    3.000
 3B4      HAHA   CAH    CAJ     109.470    3.000
 3B4      HAH    CAH    CAJ     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
 3B4      var_1    OAA    CAM    CAO    CAN        5.572   20.000   1
 3B4      CONST_1  CAM    CAO    CAF    CAD      180.000    0.000   0
 3B4      CONST_2  CAO    CAF    CAD    CAC        0.000    0.000   0
 3B4      CONST_3  CAF    CAD    CAC    CAE        0.000    0.000   0
 3B4      CONST_4  CAD    CAC    CAE    CAN        0.000    0.000   0
 3B4      CONST_5  CAM    CAO    CAN    NAL        0.000    0.000   0
 3B4      CONST_6  CAO    CAN    CAE    CAC        0.000    0.000   0
 3B4      var_2    CAO    CAN    NAL    CAP      174.172   20.000   1
 3B4      var_3    CAN    NAL    CAP    CAK     -155.031   20.000   3
 3B4      var_4    NAL    CAP    CAJ    CAH      180.000   20.000   3
 3B4      var_5    CAP    CAJ    CAH    CAG      -60.000   20.000   3
 3B4      var_6    NAL    CAP    CAK    CAI      180.000   20.000   3
 3B4      var_7    CAP    CAK    CAI    CAG       60.000   20.000   3
 3B4      var_8    CAK    CAI    CAG    CAH      -60.000   20.000   3
 3B4      var_9    CAI    CAG    CAH    CAJ       60.000   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
 3B4      chir_01  CAP    CAJ    CAK    NAL       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
 3B4      plan-1    NAL       0.020
 3B4      plan-1    CAP       0.020
 3B4      plan-1    CAN       0.020
 3B4      plan-1    HNAL      0.020
 3B4      plan-2    CAN       0.020
 3B4      plan-2    NAL       0.020
 3B4      plan-2    CAE       0.020
 3B4      plan-2    CAO       0.020
 3B4      plan-2    CAC       0.020
 3B4      plan-2    CAD       0.020
 3B4      plan-2    CAF       0.020
 3B4      plan-2    HAE       0.020
 3B4      plan-2    HAC       0.020
 3B4      plan-2    HAD       0.020
 3B4      plan-2    HAF       0.020
 3B4      plan-2    CAM       0.020
 3B4      plan-2    HNAL      0.020
 3B4      plan-3    CAM       0.020
 3B4      plan-3    CAO       0.020
 3B4      plan-3    OAB       0.020
 3B4      plan-3    OAA       0.020
# ------------------------------------------------------
