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
CIH      CIH '(2Z)-2-cyano-N-(2,2'-dichlorobipheny' non-polymer        35  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CIH
#
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
 CIH           NAA    N    NS        0.000      0.000    0.000    0.000
 CIH           CAG    C    CSP       0.000     -0.840   -0.708   -0.287
 CIH           CAR    C    C         0.000     -1.901   -1.600   -0.648
 CIH           CAP    C    C         0.000     -1.722   -2.496   -1.661
 CIH           OAD    O    OH1       0.000     -2.718   -3.333   -2.001
 CIH           HOAD   H    H         0.000     -2.433   -3.899   -2.732
 CIH           CAB    C    CH3       0.000     -0.410   -2.546   -2.401
 CIH           HABB   H    H         0.000     -0.578   -2.862   -3.398
 CIH           HABA   H    H         0.000      0.031   -1.583   -2.405
 CIH           HAB    H    H         0.000      0.241   -3.230   -1.920
 CIH           CAQ    C    C         0.000     -3.180   -1.552    0.072
 CIH           OAC    O    O         0.000     -4.081   -2.309   -0.235
 CIH           NAO    N    NH1       0.000     -3.357   -0.667    1.074
 CIH           HNAO   H    H         0.000     -2.640    0.016    1.276
 CIH           CAU    C    CR6       0.000     -4.530   -0.693    1.832
 CIH           CAN    C    CR16      0.000     -5.059    0.490    2.333
 CIH           HAN    H    H         0.000     -4.561    1.432    2.136
 CIH           CAT    C    CR6       0.000     -6.218    0.466    3.081
 CIH           CLAF   CL   CL        0.000     -6.880    1.945    3.707
 CIH           CAK    C    CR16      0.000     -5.164   -1.904    2.089
 CIH           HAK    H    H         0.000     -4.747   -2.826    1.701
 CIH           CAM    C    CR16      0.000     -6.321   -1.933    2.835
 CIH           HAM    H    H         0.000     -6.815   -2.877    3.034
 CIH           CAW    C    CR6       0.000     -6.858   -0.748    3.335
 CIH           CAV    C    CR6       0.000     -8.103   -0.776    4.140
 CIH           CAS    C    CR6       0.000     -9.261   -0.162    3.661
 CIH           CLAE   CL   CL        0.000     -9.247    0.640    2.122
 CIH           CAL    C    CR16      0.000     -8.120   -1.412    5.379
 CIH           HAL    H    H         0.000     -7.222   -1.883    5.760
 CIH           CAI    C    CR16      0.000     -9.284   -1.441    6.122
 CIH           HAI    H    H         0.000     -9.299   -1.939    7.083
 CIH           CAH    C    CR16      0.000    -10.430   -0.836    5.640
 CIH           HAH    H    H         0.000    -11.341   -0.861    6.226
 CIH           CAJ    C    CR16      0.000    -10.419   -0.198    4.413
 CIH           HAJ    H    H         0.000    -11.319    0.274    4.041
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
 CIH      NAA    n/a    CAG    START
 CIH      CAG    NAA    CAR    .
 CIH      CAR    CAG    CAQ    .
 CIH      CAP    CAR    CAB    .
 CIH      OAD    CAP    HOAD   .
 CIH      HOAD   OAD    .      .
 CIH      CAB    CAP    HAB    .
 CIH      HABB   CAB    .      .
 CIH      HABA   CAB    .      .
 CIH      HAB    CAB    .      .
 CIH      CAQ    CAR    NAO    .
 CIH      OAC    CAQ    .      .
 CIH      NAO    CAQ    CAU    .
 CIH      HNAO   NAO    .      .
 CIH      CAU    NAO    CAK    .
 CIH      CAN    CAU    CAT    .
 CIH      HAN    CAN    .      .
 CIH      CAT    CAN    CLAF   .
 CIH      CLAF   CAT    .      .
 CIH      CAK    CAU    CAM    .
 CIH      HAK    CAK    .      .
 CIH      CAM    CAK    CAW    .
 CIH      HAM    CAM    .      .
 CIH      CAW    CAM    CAV    .
 CIH      CAV    CAW    CAL    .
 CIH      CAS    CAV    CLAE   .
 CIH      CLAE   CAS    .      .
 CIH      CAL    CAV    CAI    .
 CIH      HAL    CAL    .      .
 CIH      CAI    CAL    CAH    .
 CIH      HAI    CAI    .      .
 CIH      CAH    CAI    CAJ    .
 CIH      HAH    CAH    .      .
 CIH      CAJ    CAH    HAJ    .
 CIH      HAJ    CAJ    .      END
 CIH      CAS    CAJ    .    ADD
 CIH      CAW    CAT    .    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
 CIH      CLAE   CAS       single      1.795    0.020
 CIH      CAS    CAJ       double      1.390    0.020
 CIH      CAS    CAV       single      1.487    0.020
 CIH      CAJ    CAH       single      1.390    0.020
 CIH      CAH    CAI       double      1.390    0.020
 CIH      CAI    CAL       single      1.390    0.020
 CIH      CAL    CAV       double      1.390    0.020
 CIH      CAV    CAW       single      1.487    0.020
 CIH      CAW    CAT       double      1.487    0.020
 CIH      CAW    CAM       single      1.390    0.020
 CIH      CAT    CAN       single      1.390    0.020
 CIH      CLAF   CAT       single      1.795    0.020
 CIH      CAN    CAU       double      1.390    0.020
 CIH      CAM    CAK       double      1.390    0.020
 CIH      CAK    CAU       single      1.390    0.020
 CIH      CAU    NAO       single      1.350    0.020
 CIH      NAO    CAQ       single      1.330    0.020
 CIH      OAC    CAQ       double      1.220    0.020
 CIH      CAQ    CAR       single      1.460    0.020
 CIH      CAR    CAG       single      1.255    0.020
 CIH      CAP    CAR       double      1.330    0.020
 CIH      CAG    NAA       triple      1.158    0.020
 CIH      CAB    CAP       single      1.500    0.020
 CIH      OAD    CAP       single      1.330    0.020
 CIH      HAJ    CAJ       single      1.083    0.020
 CIH      HAH    CAH       single      1.083    0.020
 CIH      HAI    CAI       single      1.083    0.020
 CIH      HAL    CAL       single      1.083    0.020
 CIH      HAN    CAN       single      1.083    0.020
 CIH      HAM    CAM       single      1.083    0.020
 CIH      HAK    CAK       single      1.083    0.020
 CIH      HNAO   NAO       single      1.010    0.020
 CIH      HAB    CAB       single      1.059    0.020
 CIH      HABA   CAB       single      1.059    0.020
 CIH      HABB   CAB       single      1.059    0.020
 CIH      HOAD   OAD       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
 CIH      NAA    CAG    CAR     180.000    3.000
 CIH      CAG    CAR    CAP     120.000    3.000
 CIH      CAG    CAR    CAQ     120.000    3.000
 CIH      CAP    CAR    CAQ     120.000    3.000
 CIH      CAR    CAP    OAD     120.000    3.000
 CIH      CAR    CAP    CAB     120.000    3.000
 CIH      OAD    CAP    CAB     120.000    3.000
 CIH      CAP    OAD    HOAD    109.470    3.000
 CIH      CAP    CAB    HABB    109.470    3.000
 CIH      CAP    CAB    HABA    109.470    3.000
 CIH      CAP    CAB    HAB     109.470    3.000
 CIH      HABB   CAB    HABA    109.470    3.000
 CIH      HABB   CAB    HAB     109.470    3.000
 CIH      HABA   CAB    HAB     109.470    3.000
 CIH      CAR    CAQ    OAC     120.500    3.000
 CIH      CAR    CAQ    NAO     120.000    3.000
 CIH      OAC    CAQ    NAO     123.000    3.000
 CIH      CAQ    NAO    HNAO    120.000    3.000
 CIH      CAQ    NAO    CAU     120.000    3.000
 CIH      HNAO   NAO    CAU     120.000    3.000
 CIH      NAO    CAU    CAN     120.000    3.000
 CIH      NAO    CAU    CAK     120.000    3.000
 CIH      CAN    CAU    CAK     120.000    3.000
 CIH      CAU    CAN    HAN     120.000    3.000
 CIH      CAU    CAN    CAT     120.000    3.000
 CIH      HAN    CAN    CAT     120.000    3.000
 CIH      CAN    CAT    CLAF    120.000    3.000
 CIH      CAN    CAT    CAW     120.000    3.000
 CIH      CLAF   CAT    CAW     120.000    3.000
 CIH      CAU    CAK    HAK     120.000    3.000
 CIH      CAU    CAK    CAM     120.000    3.000
 CIH      HAK    CAK    CAM     120.000    3.000
 CIH      CAK    CAM    HAM     120.000    3.000
 CIH      CAK    CAM    CAW     120.000    3.000
 CIH      HAM    CAM    CAW     120.000    3.000
 CIH      CAM    CAW    CAV     120.000    3.000
 CIH      CAM    CAW    CAT     120.000    3.000
 CIH      CAV    CAW    CAT     120.000    3.000
 CIH      CAW    CAV    CAS     120.000    3.000
 CIH      CAW    CAV    CAL     120.000    3.000
 CIH      CAS    CAV    CAL     120.000    3.000
 CIH      CAV    CAS    CLAE    120.000    3.000
 CIH      CAV    CAS    CAJ     120.000    3.000
 CIH      CLAE   CAS    CAJ     120.000    3.000
 CIH      CAV    CAL    HAL     120.000    3.000
 CIH      CAV    CAL    CAI     120.000    3.000
 CIH      HAL    CAL    CAI     120.000    3.000
 CIH      CAL    CAI    HAI     120.000    3.000
 CIH      CAL    CAI    CAH     120.000    3.000
 CIH      HAI    CAI    CAH     120.000    3.000
 CIH      CAI    CAH    HAH     120.000    3.000
 CIH      CAI    CAH    CAJ     120.000    3.000
 CIH      HAH    CAH    CAJ     120.000    3.000
 CIH      CAH    CAJ    HAJ     120.000    3.000
 CIH      CAH    CAJ    CAS     120.000    3.000
 CIH      HAJ    CAJ    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
 CIH      var_1    NAA    CAG    CAR    CAQ       -2.364   20.000   1
 CIH      CONST_1  CAG    CAR    CAP    CAB        0.011    0.000   0
 CIH      var_2    CAR    CAP    OAD    HOAD     179.976   20.000   1
 CIH      var_3    CAR    CAP    CAB    HAB       89.968   20.000   1
 CIH      var_4    CAG    CAR    CAQ    NAO        0.014   20.000   1
 CIH      CONST_2  CAR    CAQ    NAO    CAU      180.000    0.000   0
 CIH      var_5    CAQ    NAO    CAU    CAK       33.577   20.000   1
 CIH      CONST_3  NAO    CAU    CAN    CAT      180.000    0.000   0
 CIH      CONST_4  CAU    CAN    CAT    CLAF     180.000    0.000   0
 CIH      CONST_5  NAO    CAU    CAK    CAM      180.000    0.000   0
 CIH      CONST_6  CAU    CAK    CAM    CAW        0.000    0.000   0
 CIH      CONST_7  CAK    CAM    CAW    CAV      180.000    0.000   0
 CIH      CONST_8  CAM    CAW    CAT    CAN        0.000    0.000   0
 CIH      CONST_9  CAM    CAW    CAV    CAL        0.000    0.000   0
 CIH      CONST_10 CAW    CAV    CAS    CLAE       0.000    0.000   0
 CIH      CONST_11 CAV    CAS    CAJ    CAH        0.000    0.000   0
 CIH      CONST_12 CAW    CAV    CAL    CAI      180.000    0.000   0
 CIH      CONST_13 CAV    CAL    CAI    CAH        0.000    0.000   0
 CIH      CONST_14 CAL    CAI    CAH    CAJ        0.000    0.000   0
 CIH      CONST_15 CAI    CAH    CAJ    CAS        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
 CIH      plan-1    CAS       0.020
 CIH      plan-1    CLAE      0.020
 CIH      plan-1    CAJ       0.020
 CIH      plan-1    CAV       0.020
 CIH      plan-1    CAH       0.020
 CIH      plan-1    CAI       0.020
 CIH      plan-1    CAL       0.020
 CIH      plan-1    HAJ       0.020
 CIH      plan-1    HAH       0.020
 CIH      plan-1    HAI       0.020
 CIH      plan-1    HAL       0.020
 CIH      plan-1    CAW       0.020
 CIH      plan-2    CAW       0.020
 CIH      plan-2    CAV       0.020
 CIH      plan-2    CAT       0.020
 CIH      plan-2    CAM       0.020
 CIH      plan-2    CAN       0.020
 CIH      plan-2    CAK       0.020
 CIH      plan-2    CAU       0.020
 CIH      plan-2    CLAF      0.020
 CIH      plan-2    HAN       0.020
 CIH      plan-2    HAM       0.020
 CIH      plan-2    HAK       0.020
 CIH      plan-2    NAO       0.020
 CIH      plan-2    HNAO      0.020
 CIH      plan-3    NAO       0.020
 CIH      plan-3    CAU       0.020
 CIH      plan-3    CAQ       0.020
 CIH      plan-3    HNAO      0.020
 CIH      plan-4    CAQ       0.020
 CIH      plan-4    NAO       0.020
 CIH      plan-4    OAC       0.020
 CIH      plan-4    CAR       0.020
 CIH      plan-4    HNAO      0.020
 CIH      plan-5    CAR       0.020
 CIH      plan-5    CAQ       0.020
 CIH      plan-5    CAG       0.020
 CIH      plan-5    CAP       0.020
 CIH      plan-5    CAB       0.020
 CIH      plan-5    OAD       0.020
# ------------------------------------------------------
