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
BL1      BL1 '4-chloro-N-[(2S)-2-methyl-2,3-dihydr' non-polymer        40  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BL1
#
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
 BL1           OAU    O    O         0.000      0.000    0.000    0.000
 BL1           CAK    C    C         0.000     -1.156   -0.345   -0.152
 BL1           CAL    C    CR6       0.000     -1.805   -0.190   -1.471
 BL1           CAM    C    CR16      0.000     -1.089    0.335   -2.548
 BL1           HAM    H    H         0.000     -0.056    0.635   -2.418
 BL1           CAN    C    CR16      0.000     -3.133   -0.585   -1.648
 BL1           HAN    H    H         0.000     -3.690   -1.005   -0.820
 BL1           CAC    C    CR16      0.000     -3.732   -0.439   -2.882
 BL1           HAC    H    H         0.000     -4.764   -0.737   -3.019
 BL1           CAJ    C    CR6       0.000     -3.019    0.088   -3.944
 BL1           CLAQ   CL   CL        0.000     -3.781    0.269   -5.493
 BL1           CAO    C    CR6       0.000     -1.698    0.472   -3.777
 BL1           SAX    S    ST        0.000     -0.798    1.142   -5.135
 BL1           OAV    O    OS        0.000      0.516    1.399   -4.658
 BL1           NAS    N    NH2       0.000     -0.658   -0.057   -6.269
 BL1           H2AS   H    H         0.000     -1.059   -0.980   -6.107
 BL1           H1AS   H    H         0.000     -0.168    0.109   -7.147
 BL1           OAW    O    OS        0.000     -1.626    2.143   -5.711
 BL1           NAR    N    NH1       0.000     -1.844   -0.867    0.881
 BL1           HNAR   H    H         0.000     -2.804   -1.153    0.754
 BL1           NAT    N    N         0.000     -1.229   -1.014    2.131
 BL1           CAA    C    CR6       0.000     -0.966    0.030    3.020
 BL1           CAD    C    CR16      0.000     -1.237    1.394    2.889
 BL1           HAD    H    H         0.000     -1.719    1.764    1.992
 BL1           CAH    C    CR16      0.000     -0.893    2.271    3.895
 BL1           HAH    H    H         0.000     -1.106    3.327    3.787
 BL1           CAG    C    CR16      0.000     -0.276    1.806    5.043
 BL1           HAG    H    H         0.000     -0.005    2.497    5.832
 BL1           CAE    C    CR16      0.000     -0.007    0.457    5.181
 BL1           HAE    H    H         0.000      0.474    0.091    6.080
 BL1           CAB    C    CR6       0.000     -0.348   -0.425    4.175
 BL1           CAF    C    CH2       0.000     -0.162   -1.921    4.062
 BL1           H1AF   H    H         0.000     -0.697   -2.458    4.848
 BL1           H2AF   H    H         0.000      0.893   -2.202    4.085
 BL1           CAI    C    CH1       0.000     -0.760   -2.283    2.693
 BL1           HAI    H    H         0.000     -1.603   -2.978    2.817
 BL1           CAP    C    CH3       0.000      0.308   -2.902    1.790
 BL1           H3AP   H    H         0.000      0.655   -3.805    2.220
 BL1           H2AP   H    H         0.000     -0.107   -3.103    0.836
 BL1           H1AP   H    H         0.000      1.118   -2.227    1.686
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
 BL1      OAU    n/a    CAK    START
 BL1      CAK    OAU    NAR    .
 BL1      CAL    CAK    CAN    .
 BL1      CAM    CAL    HAM    .
 BL1      HAM    CAM    .      .
 BL1      CAN    CAL    CAC    .
 BL1      HAN    CAN    .      .
 BL1      CAC    CAN    CAJ    .
 BL1      HAC    CAC    .      .
 BL1      CAJ    CAC    CAO    .
 BL1      CLAQ   CAJ    .      .
 BL1      CAO    CAJ    SAX    .
 BL1      SAX    CAO    OAW    .
 BL1      OAV    SAX    .      .
 BL1      NAS    SAX    H1AS   .
 BL1      H2AS   NAS    .      .
 BL1      H1AS   NAS    .      .
 BL1      OAW    SAX    .      .
 BL1      NAR    CAK    NAT    .
 BL1      HNAR   NAR    .      .
 BL1      NAT    NAR    CAA    .
 BL1      CAA    NAT    CAD    .
 BL1      CAD    CAA    CAH    .
 BL1      HAD    CAD    .      .
 BL1      CAH    CAD    CAG    .
 BL1      HAH    CAH    .      .
 BL1      CAG    CAH    CAE    .
 BL1      HAG    CAG    .      .
 BL1      CAE    CAG    CAB    .
 BL1      HAE    CAE    .      .
 BL1      CAB    CAE    CAF    .
 BL1      CAF    CAB    CAI    .
 BL1      H1AF   CAF    .      .
 BL1      H2AF   CAF    .      .
 BL1      CAI    CAF    CAP    .
 BL1      HAI    CAI    .      .
 BL1      CAP    CAI    H1AP   .
 BL1      H3AP   CAP    .      .
 BL1      H2AP   CAP    .      .
 BL1      H1AP   CAP    .      END
 BL1      CAO    CAM    .    ADD
 BL1      NAT    CAI    .    ADD
 BL1      CAA    CAB    .    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
 BL1      CAP    CAI       single      1.524    0.020
 BL1      CAI    CAF       single      1.524    0.020
 BL1      CAF    CAB       single      1.511    0.020
 BL1      NAT    CAI       single      1.455    0.020
 BL1      CAB    CAE       double      1.390    0.020
 BL1      CAA    CAB       single      1.487    0.020
 BL1      CAE    CAG       single      1.390    0.020
 BL1      CAA    NAT       single      1.400    0.020
 BL1      NAT    NAR       single      1.320    0.020
 BL1      CAD    CAA       double      1.390    0.020
 BL1      NAR    CAK       single      1.330    0.020
 BL1      CAG    CAH       double      1.390    0.020
 BL1      CAH    CAD       single      1.390    0.020
 BL1      CAK    OAU       double      1.220    0.020
 BL1      CAL    CAK       single      1.500    0.020
 BL1      CAN    CAL       double      1.390    0.020
 BL1      CAM    CAL       single      1.390    0.020
 BL1      CAC    CAN       single      1.390    0.020
 BL1      CAO    CAM       double      1.390    0.020
 BL1      CAJ    CAC       double      1.390    0.020
 BL1      CAO    CAJ       single      1.487    0.020
 BL1      SAX    CAO       single      1.595    0.020
 BL1      CLAQ   CAJ       single      1.795    0.020
 BL1      NAS    SAX       single      1.600    0.020
 BL1      OAW    SAX       double      1.436    0.020
 BL1      OAV    SAX       double      1.436    0.020
 BL1      H1AS   NAS       single      1.010    0.020
 BL1      H2AS   NAS       single      1.010    0.020
 BL1      HAM    CAM       single      1.083    0.020
 BL1      HAC    CAC       single      1.083    0.020
 BL1      HAN    CAN       single      1.083    0.020
 BL1      HNAR   NAR       single      1.010    0.020
 BL1      HAI    CAI       single      1.099    0.020
 BL1      H1AP   CAP       single      1.059    0.020
 BL1      H2AP   CAP       single      1.059    0.020
 BL1      H3AP   CAP       single      1.059    0.020
 BL1      H1AF   CAF       single      1.092    0.020
 BL1      H2AF   CAF       single      1.092    0.020
 BL1      HAD    CAD       single      1.083    0.020
 BL1      HAH    CAH       single      1.083    0.020
 BL1      HAG    CAG       single      1.083    0.020
 BL1      HAE    CAE       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
 BL1      OAU    CAK    CAL     120.500    3.000
 BL1      OAU    CAK    NAR     123.000    3.000
 BL1      CAL    CAK    NAR     120.000    3.000
 BL1      CAK    CAL    CAM     120.000    3.000
 BL1      CAK    CAL    CAN     120.000    3.000
 BL1      CAM    CAL    CAN     120.000    3.000
 BL1      CAL    CAM    HAM     120.000    3.000
 BL1      CAL    CAM    CAO     120.000    3.000
 BL1      HAM    CAM    CAO     120.000    3.000
 BL1      CAL    CAN    HAN     120.000    3.000
 BL1      CAL    CAN    CAC     120.000    3.000
 BL1      HAN    CAN    CAC     120.000    3.000
 BL1      CAN    CAC    HAC     120.000    3.000
 BL1      CAN    CAC    CAJ     120.000    3.000
 BL1      HAC    CAC    CAJ     120.000    3.000
 BL1      CAC    CAJ    CLAQ    120.000    3.000
 BL1      CAC    CAJ    CAO     120.000    3.000
 BL1      CLAQ   CAJ    CAO     120.000    3.000
 BL1      CAJ    CAO    SAX     120.000    3.000
 BL1      CAJ    CAO    CAM     120.000    3.000
 BL1      SAX    CAO    CAM     120.000    3.000
 BL1      CAO    SAX    NAS     109.500    3.000
 BL1      CAO    SAX    OAV     109.500    3.000
 BL1      CAO    SAX    OAW     109.500    3.000
 BL1      NAS    SAX    OAV     109.500    3.000
 BL1      NAS    SAX    OAW     109.500    3.000
 BL1      OAV    SAX    OAW     109.500    3.000
 BL1      SAX    NAS    H2AS    120.000    3.000
 BL1      SAX    NAS    H1AS    120.000    3.000
 BL1      H2AS   NAS    H1AS    120.000    3.000
 BL1      CAK    NAR    HNAR    120.000    3.000
 BL1      CAK    NAR    NAT     120.000    3.000
 BL1      HNAR   NAR    NAT     120.000    3.000
 BL1      NAR    NAT    CAA     120.000    3.000
 BL1      NAR    NAT    CAI     120.000    3.000
 BL1      CAA    NAT    CAI     120.000    3.000
 BL1      NAT    CAA    CAD     120.000    3.000
 BL1      NAT    CAA    CAB     120.000    3.000
 BL1      CAD    CAA    CAB     120.000    3.000
 BL1      CAA    CAD    HAD     120.000    3.000
 BL1      CAA    CAD    CAH     120.000    3.000
 BL1      HAD    CAD    CAH     120.000    3.000
 BL1      CAD    CAH    HAH     120.000    3.000
 BL1      CAD    CAH    CAG     120.000    3.000
 BL1      HAH    CAH    CAG     120.000    3.000
 BL1      CAH    CAG    HAG     120.000    3.000
 BL1      CAH    CAG    CAE     120.000    3.000
 BL1      HAG    CAG    CAE     120.000    3.000
 BL1      CAG    CAE    HAE     120.000    3.000
 BL1      CAG    CAE    CAB     120.000    3.000
 BL1      HAE    CAE    CAB     120.000    3.000
 BL1      CAE    CAB    CAF     120.000    3.000
 BL1      CAE    CAB    CAA     120.000    3.000
 BL1      CAF    CAB    CAA     120.000    3.000
 BL1      CAB    CAF    H1AF    109.470    3.000
 BL1      CAB    CAF    H2AF    109.470    3.000
 BL1      CAB    CAF    CAI     109.470    3.000
 BL1      H1AF   CAF    H2AF    107.900    3.000
 BL1      H1AF   CAF    CAI     109.470    3.000
 BL1      H2AF   CAF    CAI     109.470    3.000
 BL1      CAF    CAI    HAI     108.340    3.000
 BL1      CAF    CAI    CAP     111.000    3.000
 BL1      CAF    CAI    NAT     105.000    3.000
 BL1      HAI    CAI    CAP     108.340    3.000
 BL1      HAI    CAI    NAT     109.470    3.000
 BL1      CAP    CAI    NAT     109.500    3.000
 BL1      CAI    CAP    H3AP    109.470    3.000
 BL1      CAI    CAP    H2AP    109.470    3.000
 BL1      CAI    CAP    H1AP    109.470    3.000
 BL1      H3AP   CAP    H2AP    109.470    3.000
 BL1      H3AP   CAP    H1AP    109.470    3.000
 BL1      H2AP   CAP    H1AP    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
 BL1      var_1    OAU    CAK    CAL    CAN      179.999   20.000   1
 BL1      CONST_1  CAK    CAL    CAM    CAO      180.000    0.000   0
 BL1      CONST_2  CAK    CAL    CAN    CAC      180.000    0.000   0
 BL1      CONST_3  CAL    CAN    CAC    CAJ        0.000    0.000   0
 BL1      CONST_4  CAN    CAC    CAJ    CAO        0.000    0.000   0
 BL1      CONST_5  CAC    CAJ    CAO    SAX      180.000    0.000   0
 BL1      CONST_6  CAJ    CAO    CAM    CAL        0.000    0.000   0
 BL1      var_2    CAJ    CAO    SAX    OAW       48.575   20.000   1
 BL1      var_3    CAO    SAX    NAS    H1AS    -179.964   20.000   1
 BL1      CONST_7  OAU    CAK    NAR    NAT        0.000    0.000   0
 BL1      var_4    CAK    NAR    NAT    CAA       74.942   20.000   1
 BL1      var_5    NAR    NAT    CAI    CAF      180.000   20.000   3
 BL1      var_6    NAR    NAT    CAA    CAD        0.000   20.000   1
 BL1      CONST_8  NAT    CAA    CAB    CAE      180.000    0.000   0
 BL1      CONST_9  NAT    CAA    CAD    CAH      180.000    0.000   0
 BL1      CONST_10 CAA    CAD    CAH    CAG        0.000    0.000   0
 BL1      CONST_11 CAD    CAH    CAG    CAE        0.000    0.000   0
 BL1      CONST_12 CAH    CAG    CAE    CAB        0.000    0.000   0
 BL1      CONST_13 CAG    CAE    CAB    CAF      180.000    0.000   0
 BL1      var_7    CAE    CAB    CAF    CAI      180.000   20.000   2
 BL1      var_8    CAB    CAF    CAI    CAP      120.000   20.000   3
 BL1      var_9    CAF    CAI    CAP    H1AP     -57.306   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
 BL1      chir_01  SAX    OAW    NAS    OAV       negativ
 BL1      chir_02  CAI    NAT    CAP    CAF       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
 BL1      plan-1    NAS       0.020
 BL1      plan-1    SAX       0.020
 BL1      plan-1    H1AS      0.020
 BL1      plan-1    H2AS      0.020
 BL1      plan-2    CAO       0.020
 BL1      plan-2    SAX       0.020
 BL1      plan-2    CAM       0.020
 BL1      plan-2    CAJ       0.020
 BL1      plan-2    CAC       0.020
 BL1      plan-2    CAN       0.020
 BL1      plan-2    CAL       0.020
 BL1      plan-2    HAM       0.020
 BL1      plan-2    CLAQ      0.020
 BL1      plan-2    HAC       0.020
 BL1      plan-2    HAN       0.020
 BL1      plan-2    CAK       0.020
 BL1      plan-3    CAK       0.020
 BL1      plan-3    CAL       0.020
 BL1      plan-3    OAU       0.020
 BL1      plan-3    NAR       0.020
 BL1      plan-3    HNAR      0.020
 BL1      plan-4    NAR       0.020
 BL1      plan-4    CAK       0.020
 BL1      plan-4    NAT       0.020
 BL1      plan-4    HNAR      0.020
 BL1      plan-5    NAT       0.020
 BL1      plan-5    NAR       0.020
 BL1      plan-5    CAI       0.020
 BL1      plan-5    CAA       0.020
 BL1      plan-5    HNAR      0.020
 BL1      plan-6    CAA       0.020
 BL1      plan-6    NAT       0.020
 BL1      plan-6    CAB       0.020
 BL1      plan-6    CAD       0.020
 BL1      plan-6    CAH       0.020
 BL1      plan-6    CAG       0.020
 BL1      plan-6    CAE       0.020
 BL1      plan-6    CAF       0.020
 BL1      plan-6    HAD       0.020
 BL1      plan-6    HAH       0.020
 BL1      plan-6    HAG       0.020
 BL1      plan-6    HAE       0.020
# ------------------------------------------------------
