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
AX8      AX8 '1-(3,4-dichlorobenzyl)-1H-benzimidaz' non-polymer        30  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AX8
#
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
 AX8           CLAB   CL   CL        0.000      0.000    0.000    0.000
 AX8           CAN    C    CR6       0.000     -1.689    0.113   -0.386
 AX8           CAO    C    CR6       0.000     -2.466   -1.032   -0.436
 AX8           CLAC   CL   CL        0.000     -1.752   -2.581   -0.113
 AX8           CAG    C    CR16      0.000     -2.260    1.346   -0.644
 AX8           HAG    H    H         0.000     -1.653    2.242   -0.605
 AX8           CAF    C    CR16      0.000     -3.604    1.436   -0.951
 AX8           HAF    H    H         0.000     -4.051    2.401   -1.152
 AX8           CAM    C    CR6       0.000     -4.380    0.292   -1.000
 AX8           CAJ    C    CR16      0.000     -3.811   -0.941   -0.743
 AX8           HAJ    H    H         0.000     -4.419   -1.837   -0.783
 AX8           CAK    C    CH2       0.000     -5.846    0.391   -1.336
 AX8           HAK    H    H         0.000     -6.166   -0.523   -1.840
 AX8           HAKA   H    H         0.000     -6.011    1.246   -1.994
 AX8           NAS    N    NR5       0.000     -6.618    0.566   -0.103
 AX8           CAP    C    CR5       0.000     -7.145   -0.429    0.670
 AX8           NAA    N    NH2       0.000     -7.033   -1.778    0.410
 AX8           HNAB   H    H         0.000     -7.453   -2.459    1.034
 AX8           HNAA   H    H         0.000     -6.529   -2.104   -0.408
 AX8           NAL    N    NRD5      0.000     -7.770    0.091    1.697
 AX8           CAQ    C    CR56      0.000     -7.691    1.446    1.643
 AX8           CAR    C    CR56      0.000     -6.954    1.771    0.492
 AX8           CAH    C    CR16      0.000     -8.174    2.470    2.461
 AX8           HAH    H    H         0.000     -8.742    2.231    3.352
 AX8           CAD    C    CR16      0.000     -7.925    3.784    2.132
 AX8           HAD    H    H         0.000     -8.302    4.577    2.766
 AX8           CAE    C    CR16      0.000     -7.197    4.098    0.995
 AX8           HAE    H    H         0.000     -7.006    5.136    0.748
 AX8           CAI    C    CR16      0.000     -6.713    3.099    0.176
 AX8           HAI    H    H         0.000     -6.146    3.351   -0.711
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
 AX8      CLAB   n/a    CAN    START
 AX8      CAN    CLAB   CAG    .
 AX8      CAO    CAN    CLAC   .
 AX8      CLAC   CAO    .      .
 AX8      CAG    CAN    CAF    .
 AX8      HAG    CAG    .      .
 AX8      CAF    CAG    CAM    .
 AX8      HAF    CAF    .      .
 AX8      CAM    CAF    CAK    .
 AX8      CAJ    CAM    HAJ    .
 AX8      HAJ    CAJ    .      .
 AX8      CAK    CAM    NAS    .
 AX8      HAK    CAK    .      .
 AX8      HAKA   CAK    .      .
 AX8      NAS    CAK    CAP    .
 AX8      CAP    NAS    NAL    .
 AX8      NAA    CAP    HNAA   .
 AX8      HNAB   NAA    .      .
 AX8      HNAA   NAA    .      .
 AX8      NAL    CAP    CAQ    .
 AX8      CAQ    NAL    CAH    .
 AX8      CAR    CAQ    .      .
 AX8      CAH    CAQ    CAD    .
 AX8      HAH    CAH    .      .
 AX8      CAD    CAH    CAE    .
 AX8      HAD    CAD    .      .
 AX8      CAE    CAD    CAI    .
 AX8      HAE    CAE    .      .
 AX8      CAI    CAE    HAI    .
 AX8      HAI    CAI    .      END
 AX8      CAJ    CAO    .    ADD
 AX8      NAS    CAR    .    ADD
 AX8      CAR    CAI    .    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
 AX8      CAJ    CAO       double      1.390    0.020
 AX8      CAJ    CAM       single      1.390    0.020
 AX8      CLAC   CAO       single      1.795    0.020
 AX8      CAO    CAN       single      1.487    0.020
 AX8      CAN    CLAB      single      1.795    0.020
 AX8      CAG    CAN       double      1.390    0.020
 AX8      CAF    CAG       single      1.390    0.020
 AX8      CAM    CAF       double      1.390    0.020
 AX8      CAK    CAM       single      1.511    0.020
 AX8      NAS    CAK       single      1.462    0.020
 AX8      NAS    CAR       single      1.337    0.020
 AX8      CAP    NAS       single      1.337    0.020
 AX8      CAR    CAI       double      1.390    0.020
 AX8      CAR    CAQ       single      1.490    0.020
 AX8      CAI    CAE       single      1.390    0.020
 AX8      CAE    CAD       double      1.390    0.020
 AX8      CAD    CAH       single      1.390    0.020
 AX8      CAH    CAQ       double      1.390    0.020
 AX8      CAQ    NAL       single      1.350    0.020
 AX8      NAL    CAP       double      1.350    0.020
 AX8      NAA    CAP       single      1.355    0.020
 AX8      HAJ    CAJ       single      1.083    0.020
 AX8      HAG    CAG       single      1.083    0.020
 AX8      HAF    CAF       single      1.083    0.020
 AX8      HAK    CAK       single      1.092    0.020
 AX8      HAKA   CAK       single      1.092    0.020
 AX8      HAI    CAI       single      1.083    0.020
 AX8      HAE    CAE       single      1.083    0.020
 AX8      HAD    CAD       single      1.083    0.020
 AX8      HAH    CAH       single      1.083    0.020
 AX8      HNAA   NAA       single      1.010    0.020
 AX8      HNAB   NAA       single      1.010    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
 AX8      CLAB   CAN    CAO     120.000    3.000
 AX8      CLAB   CAN    CAG     120.000    3.000
 AX8      CAO    CAN    CAG     120.000    3.000
 AX8      CAN    CAO    CLAC    120.000    3.000
 AX8      CAN    CAO    CAJ     120.000    3.000
 AX8      CLAC   CAO    CAJ     120.000    3.000
 AX8      CAN    CAG    HAG     120.000    3.000
 AX8      CAN    CAG    CAF     120.000    3.000
 AX8      HAG    CAG    CAF     120.000    3.000
 AX8      CAG    CAF    HAF     120.000    3.000
 AX8      CAG    CAF    CAM     120.000    3.000
 AX8      HAF    CAF    CAM     120.000    3.000
 AX8      CAF    CAM    CAJ     120.000    3.000
 AX8      CAF    CAM    CAK     120.000    3.000
 AX8      CAJ    CAM    CAK     120.000    3.000
 AX8      CAM    CAJ    HAJ     120.000    3.000
 AX8      CAM    CAJ    CAO     120.000    3.000
 AX8      HAJ    CAJ    CAO     120.000    3.000
 AX8      CAM    CAK    HAK     109.470    3.000
 AX8      CAM    CAK    HAKA    109.470    3.000
 AX8      CAM    CAK    NAS     109.500    3.000
 AX8      HAK    CAK    HAKA    107.900    3.000
 AX8      HAK    CAK    NAS     109.500    3.000
 AX8      HAKA   CAK    NAS     109.500    3.000
 AX8      CAK    NAS    CAP     126.000    3.000
 AX8      CAK    NAS    CAR     126.000    3.000
 AX8      CAP    NAS    CAR     108.000    3.000
 AX8      NAS    CAP    NAA     108.000    3.000
 AX8      NAS    CAP    NAL     108.000    3.000
 AX8      NAA    CAP    NAL     108.000    3.000
 AX8      CAP    NAA    HNAB    120.000    3.000
 AX8      CAP    NAA    HNAA    120.000    3.000
 AX8      HNAB   NAA    HNAA    120.000    3.000
 AX8      CAP    NAL    CAQ     108.000    3.000
 AX8      NAL    CAQ    CAR     108.000    3.000
 AX8      NAL    CAQ    CAH     132.000    3.000
 AX8      CAR    CAQ    CAH     120.000    3.000
 AX8      CAQ    CAR    NAS     108.000    3.000
 AX8      CAQ    CAR    CAI     120.000    3.000
 AX8      NAS    CAR    CAI     132.000    3.000
 AX8      CAQ    CAH    HAH     120.000    3.000
 AX8      CAQ    CAH    CAD     120.000    3.000
 AX8      HAH    CAH    CAD     120.000    3.000
 AX8      CAH    CAD    HAD     120.000    3.000
 AX8      CAH    CAD    CAE     120.000    3.000
 AX8      HAD    CAD    CAE     120.000    3.000
 AX8      CAD    CAE    HAE     120.000    3.000
 AX8      CAD    CAE    CAI     120.000    3.000
 AX8      HAE    CAE    CAI     120.000    3.000
 AX8      CAE    CAI    HAI     120.000    3.000
 AX8      CAE    CAI    CAR     120.000    3.000
 AX8      HAI    CAI    CAR     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
 AX8      CONST_1  CLAB   CAN    CAO    CLAC       0.000    0.000   0
 AX8      CONST_2  CLAB   CAN    CAG    CAF      180.000    0.000   0
 AX8      CONST_3  CAN    CAG    CAF    CAM        0.000    0.000   0
 AX8      CONST_4  CAG    CAF    CAM    CAK      180.000    0.000   0
 AX8      CONST_5  CAF    CAM    CAJ    CAO        0.000    0.000   0
 AX8      CONST_6  CAM    CAJ    CAO    CAN        0.000    0.000   0
 AX8      var_1    CAF    CAM    CAK    NAS      -90.012   20.000   2
 AX8      var_2    CAM    CAK    NAS    CAP      -90.315   20.000   1
 AX8      CONST_7  CAK    NAS    CAR    CAQ      180.000    0.000   0
 AX8      CONST_8  CAK    NAS    CAP    NAL      180.000    0.000   0
 AX8      CONST_9  NAS    CAP    NAA    HNAA      -0.013    0.000   0
 AX8      CONST_10 NAS    CAP    NAL    CAQ        0.000    0.000   0
 AX8      CONST_11 CAP    NAL    CAQ    CAH      180.000    0.000   0
 AX8      CONST_12 NAL    CAQ    CAR    NAS        0.000    0.000   0
 AX8      CONST_13 CAQ    CAR    CAI    CAE        0.000    0.000   0
 AX8      CONST_14 NAL    CAQ    CAH    CAD      180.000    0.000   0
 AX8      CONST_15 CAQ    CAH    CAD    CAE        0.000    0.000   0
 AX8      CONST_16 CAH    CAD    CAE    CAI        0.000    0.000   0
 AX8      CONST_17 CAD    CAE    CAI    CAR        0.000    0.000   0
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
 AX8      plan-1    CAJ       0.020
 AX8      plan-1    CAO       0.020
 AX8      plan-1    CAM       0.020
 AX8      plan-1    HAJ       0.020
 AX8      plan-1    CAN       0.020
 AX8      plan-1    CAG       0.020
 AX8      plan-1    CAF       0.020
 AX8      plan-1    CLAC      0.020
 AX8      plan-1    CLAB      0.020
 AX8      plan-1    HAG       0.020
 AX8      plan-1    HAF       0.020
 AX8      plan-1    CAK       0.020
 AX8      plan-2    NAS       0.020
 AX8      plan-2    CAK       0.020
 AX8      plan-2    CAR       0.020
 AX8      plan-2    CAP       0.020
 AX8      plan-2    NAL       0.020
 AX8      plan-2    CAI       0.020
 AX8      plan-2    CAQ       0.020
 AX8      plan-2    CAE       0.020
 AX8      plan-2    CAD       0.020
 AX8      plan-2    CAH       0.020
 AX8      plan-2    HAI       0.020
 AX8      plan-2    HAE       0.020
 AX8      plan-2    HAD       0.020
 AX8      plan-2    HAH       0.020
 AX8      plan-2    NAA       0.020
 AX8      plan-2    HNAB      0.020
 AX8      plan-2    HNAA      0.020
 AX8      plan-3    NAA       0.020
 AX8      plan-3    CAP       0.020
 AX8      plan-3    HNAA      0.020
 AX8      plan-3    HNAB      0.020
# ------------------------------------------------------
