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
VNF      VNF '4'-chloro-N-[(1R)-2-(1H-imidazol-1-y' non-polymer        49  29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VNF
#
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
 VNF           CLAB   CL   CL        0.000      0.000    0.000    0.000
 VNF           CAW    C    CR6       0.000     -1.731   -0.056    0.125
 VNF           CAI    C    CR16      0.000     -2.513    0.343   -0.945
 VNF           HAI    H    H         0.000     -2.044    0.691   -1.857
 VNF           CAJ    C    CR16      0.000     -2.323   -0.500    1.295
 VNF           HAJ    H    H         0.000     -1.707   -0.820    2.126
 VNF           CAN    C    CR16      0.000     -3.699   -0.537    1.402
 VNF           HAN    H    H         0.000     -4.163   -0.872    2.322
 VNF           CAY    C    CR6       0.000     -4.491   -0.142    0.326
 VNF           CAM    C    CR16      0.000     -3.889    0.300   -0.852
 VNF           HAM    H    H         0.000     -4.499    0.608   -1.691
 VNF           CAZ    C    CR6       0.000     -5.969   -0.189    0.432
 VNF           CAO    C    CR16      0.000     -6.568   -0.632    1.612
 VNF           HAO    H    H         0.000     -5.954   -0.940    2.449
 VNF           CAP    C    CR16      0.000     -6.760    0.208   -0.647
 VNF           HAP    H    H         0.000     -6.293    0.546   -1.564
 VNF           CAL    C    CR16      0.000     -8.132    0.171   -0.546
 VNF           HAL    H    H         0.000     -8.745    0.489   -1.380
 VNF           CAX    C    CR6       0.000     -8.733   -0.278    0.633
 VNF           CAK    C    CR16      0.000     -7.941   -0.676    1.713
 VNF           HAK    H    H         0.000     -8.406   -1.019    2.629
 VNF           CAV    C    C         0.000    -10.205   -0.331    0.737
 VNF           OAA    O    O         0.000    -10.729   -0.721    1.763
 VNF           NAU    N    NH1       0.000    -10.969    0.053   -0.305
 VNF           HNAU   H    H         0.000    -10.535    0.377   -1.157
 VNF           CBB    C    CH1       0.000    -12.430    0.001   -0.201
 VNF           HBB    H    H         0.000    -12.733    0.248    0.826
 VNF           CBA    C    CR6       0.000    -12.909   -1.386   -0.547
 VNF           CAG    C    CR16      0.000    -13.934   -1.963    0.176
 VNF           HAG    H    H         0.000    -14.394   -1.420    0.992
 VNF           CAD    C    CR16      0.000    -14.374   -3.235   -0.143
 VNF           HAD    H    H         0.000    -15.178   -3.688    0.423
 VNF           CAH    C    CR16      0.000    -12.316   -2.082   -1.585
 VNF           HAH    H    H         0.000    -11.508   -1.632   -2.148
 VNF           CAE    C    CR16      0.000    -12.757   -3.353   -1.904
 VNF           HAE    H    H         0.000    -12.295   -3.898   -2.718
 VNF           CAC    C    CR16      0.000    -13.786   -3.928   -1.184
 VNF           HAC    H    H         0.000    -14.133   -4.923   -1.436
 VNF           CAS    C    CH2       0.000    -13.047    1.010   -1.171
 VNF           HAS    H    H         0.000    -14.134    0.908   -1.159
 VNF           HASA   H    H         0.000    -12.676    0.819   -2.180
 VNF           NBC    N    NR5       0.000    -12.678    2.368   -0.762
 VNF           CAQ    C    CR15      0.000    -11.572    3.066   -1.167
 VNF           HAQ    H    H         0.000    -10.804    2.720   -1.847
 VNF           CAR    C    CR15      0.000    -13.361    3.163    0.089
 VNF           HAR    H    H         0.000    -14.284    2.902    0.593
 VNF           NAT    N    NRD5      0.000    -12.725    4.297    0.206
 VNF           CAF    C    CR15      0.000    -11.622    4.264   -0.555
 VNF           HAF    H    H         0.000    -10.898    5.063   -0.660
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
 VNF      CLAB   n/a    CAW    START
 VNF      CAW    CLAB   CAJ    .
 VNF      CAI    CAW    HAI    .
 VNF      HAI    CAI    .      .
 VNF      CAJ    CAW    CAN    .
 VNF      HAJ    CAJ    .      .
 VNF      CAN    CAJ    CAY    .
 VNF      HAN    CAN    .      .
 VNF      CAY    CAN    CAZ    .
 VNF      CAM    CAY    HAM    .
 VNF      HAM    CAM    .      .
 VNF      CAZ    CAY    CAP    .
 VNF      CAO    CAZ    HAO    .
 VNF      HAO    CAO    .      .
 VNF      CAP    CAZ    CAL    .
 VNF      HAP    CAP    .      .
 VNF      CAL    CAP    CAX    .
 VNF      HAL    CAL    .      .
 VNF      CAX    CAL    CAV    .
 VNF      CAK    CAX    HAK    .
 VNF      HAK    CAK    .      .
 VNF      CAV    CAX    NAU    .
 VNF      OAA    CAV    .      .
 VNF      NAU    CAV    CBB    .
 VNF      HNAU   NAU    .      .
 VNF      CBB    NAU    CAS    .
 VNF      HBB    CBB    .      .
 VNF      CBA    CBB    CAH    .
 VNF      CAG    CBA    CAD    .
 VNF      HAG    CAG    .      .
 VNF      CAD    CAG    HAD    .
 VNF      HAD    CAD    .      .
 VNF      CAH    CBA    CAE    .
 VNF      HAH    CAH    .      .
 VNF      CAE    CAH    CAC    .
 VNF      HAE    CAE    .      .
 VNF      CAC    CAE    HAC    .
 VNF      HAC    CAC    .      .
 VNF      CAS    CBB    NBC    .
 VNF      HAS    CAS    .      .
 VNF      HASA   CAS    .      .
 VNF      NBC    CAS    CAR    .
 VNF      CAQ    NBC    HAQ    .
 VNF      HAQ    CAQ    .      .
 VNF      CAR    NBC    NAT    .
 VNF      HAR    CAR    .      .
 VNF      NAT    CAR    CAF    .
 VNF      CAF    NAT    HAF    .
 VNF      HAF    CAF    .      END
 VNF      CAC    CAD    .    ADD
 VNF      CAF    CAQ    .    ADD
 VNF      CAI    CAM    .    ADD
 VNF      CAK    CAO    .    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
 VNF      OAA    CAV       double      1.220    0.020
 VNF      CAW    CLAB      single      1.795    0.020
 VNF      CAC    CAE       double      1.390    0.020
 VNF      CAC    CAD       single      1.390    0.020
 VNF      HAC    CAC       single      1.083    0.020
 VNF      CAD    CAG       double      1.390    0.020
 VNF      HAD    CAD       single      1.083    0.020
 VNF      CAE    CAH       single      1.390    0.020
 VNF      HAE    CAE       single      1.083    0.020
 VNF      CAF    NAT       single      1.350    0.020
 VNF      CAF    CAQ       double      1.380    0.020
 VNF      HAF    CAF       single      1.083    0.020
 VNF      CAG    CBA       single      1.390    0.020
 VNF      HAG    CAG       single      1.083    0.020
 VNF      CAH    CBA       double      1.390    0.020
 VNF      HAH    CAH       single      1.083    0.020
 VNF      CAI    CAW       double      1.390    0.020
 VNF      CAI    CAM       single      1.390    0.020
 VNF      HAI    CAI       single      1.083    0.020
 VNF      CAJ    CAW       single      1.390    0.020
 VNF      CAN    CAJ       double      1.390    0.020
 VNF      HAJ    CAJ       single      1.083    0.020
 VNF      CAK    CAO       double      1.390    0.020
 VNF      CAK    CAX       single      1.390    0.020
 VNF      HAK    CAK       single      1.083    0.020
 VNF      CAL    CAP       single      1.390    0.020
 VNF      CAX    CAL       double      1.390    0.020
 VNF      HAL    CAL       single      1.083    0.020
 VNF      CAM    CAY       double      1.390    0.020
 VNF      HAM    CAM       single      1.083    0.020
 VNF      CAY    CAN       single      1.390    0.020
 VNF      HAN    CAN       single      1.083    0.020
 VNF      CAO    CAZ       single      1.390    0.020
 VNF      HAO    CAO       single      1.083    0.020
 VNF      CAP    CAZ       double      1.390    0.020
 VNF      HAP    CAP       single      1.083    0.020
 VNF      CAQ    NBC       single      1.337    0.020
 VNF      HAQ    CAQ       single      1.083    0.020
 VNF      NAT    CAR       double      1.350    0.020
 VNF      CAR    NBC       single      1.337    0.020
 VNF      HAR    CAR       single      1.083    0.020
 VNF      NBC    CAS       single      1.462    0.020
 VNF      CAS    CBB       single      1.524    0.020
 VNF      HAS    CAS       single      1.092    0.020
 VNF      HASA   CAS       single      1.092    0.020
 VNF      CBB    NAU       single      1.450    0.020
 VNF      NAU    CAV       single      1.330    0.020
 VNF      HNAU   NAU       single      1.010    0.020
 VNF      CAV    CAX       single      1.500    0.020
 VNF      CAZ    CAY       single      1.487    0.020
 VNF      CBA    CBB       single      1.480    0.020
 VNF      HBB    CBB       single      1.099    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
 VNF      CLAB   CAW    CAI     120.000    3.000
 VNF      CLAB   CAW    CAJ     120.000    3.000
 VNF      CAI    CAW    CAJ     120.000    3.000
 VNF      CAW    CAI    HAI     120.000    3.000
 VNF      CAW    CAI    CAM     120.000    3.000
 VNF      HAI    CAI    CAM     120.000    3.000
 VNF      CAW    CAJ    HAJ     120.000    3.000
 VNF      CAW    CAJ    CAN     120.000    3.000
 VNF      HAJ    CAJ    CAN     120.000    3.000
 VNF      CAJ    CAN    HAN     120.000    3.000
 VNF      CAJ    CAN    CAY     120.000    3.000
 VNF      HAN    CAN    CAY     120.000    3.000
 VNF      CAN    CAY    CAM     120.000    3.000
 VNF      CAN    CAY    CAZ     120.000    3.000
 VNF      CAM    CAY    CAZ     120.000    3.000
 VNF      CAY    CAM    HAM     120.000    3.000
 VNF      CAY    CAM    CAI     120.000    3.000
 VNF      HAM    CAM    CAI     120.000    3.000
 VNF      CAY    CAZ    CAO     120.000    3.000
 VNF      CAY    CAZ    CAP     120.000    3.000
 VNF      CAO    CAZ    CAP     120.000    3.000
 VNF      CAZ    CAO    HAO     120.000    3.000
 VNF      CAZ    CAO    CAK     120.000    3.000
 VNF      HAO    CAO    CAK     120.000    3.000
 VNF      CAZ    CAP    HAP     120.000    3.000
 VNF      CAZ    CAP    CAL     120.000    3.000
 VNF      HAP    CAP    CAL     120.000    3.000
 VNF      CAP    CAL    HAL     120.000    3.000
 VNF      CAP    CAL    CAX     120.000    3.000
 VNF      HAL    CAL    CAX     120.000    3.000
 VNF      CAL    CAX    CAK     120.000    3.000
 VNF      CAL    CAX    CAV     120.000    3.000
 VNF      CAK    CAX    CAV     120.000    3.000
 VNF      CAX    CAK    HAK     120.000    3.000
 VNF      CAX    CAK    CAO     120.000    3.000
 VNF      HAK    CAK    CAO     120.000    3.000
 VNF      CAX    CAV    OAA     120.500    3.000
 VNF      CAX    CAV    NAU     120.000    3.000
 VNF      OAA    CAV    NAU     123.000    3.000
 VNF      CAV    NAU    HNAU    120.000    3.000
 VNF      CAV    NAU    CBB     121.500    3.000
 VNF      HNAU   NAU    CBB     118.500    3.000
 VNF      NAU    CBB    HBB     108.550    3.000
 VNF      NAU    CBB    CBA     109.470    3.000
 VNF      NAU    CBB    CAS     110.000    3.000
 VNF      HBB    CBB    CBA     109.470    3.000
 VNF      HBB    CBB    CAS     108.340    3.000
 VNF      CBA    CBB    CAS     109.470    3.000
 VNF      CBB    CBA    CAG     120.000    3.000
 VNF      CBB    CBA    CAH     120.000    3.000
 VNF      CAG    CBA    CAH     120.000    3.000
 VNF      CBA    CAG    HAG     120.000    3.000
 VNF      CBA    CAG    CAD     120.000    3.000
 VNF      HAG    CAG    CAD     120.000    3.000
 VNF      CAG    CAD    HAD     120.000    3.000
 VNF      CAG    CAD    CAC     120.000    3.000
 VNF      HAD    CAD    CAC     120.000    3.000
 VNF      CBA    CAH    HAH     120.000    3.000
 VNF      CBA    CAH    CAE     120.000    3.000
 VNF      HAH    CAH    CAE     120.000    3.000
 VNF      CAH    CAE    HAE     120.000    3.000
 VNF      CAH    CAE    CAC     120.000    3.000
 VNF      HAE    CAE    CAC     120.000    3.000
 VNF      CAE    CAC    HAC     120.000    3.000
 VNF      CAE    CAC    CAD     120.000    3.000
 VNF      HAC    CAC    CAD     120.000    3.000
 VNF      CBB    CAS    HAS     109.470    3.000
 VNF      CBB    CAS    HASA    109.470    3.000
 VNF      CBB    CAS    NBC     109.500    3.000
 VNF      HAS    CAS    HASA    107.900    3.000
 VNF      HAS    CAS    NBC     109.500    3.000
 VNF      HASA   CAS    NBC     109.500    3.000
 VNF      CAS    NBC    CAQ     126.000    3.000
 VNF      CAS    NBC    CAR     126.000    3.000
 VNF      CAQ    NBC    CAR     108.000    3.000
 VNF      NBC    CAQ    HAQ     126.000    3.000
 VNF      NBC    CAQ    CAF     108.000    3.000
 VNF      HAQ    CAQ    CAF     126.000    3.000
 VNF      NBC    CAR    HAR     126.000    3.000
 VNF      NBC    CAR    NAT     108.000    3.000
 VNF      HAR    CAR    NAT     126.000    3.000
 VNF      CAR    NAT    CAF     108.000    3.000
 VNF      NAT    CAF    HAF     126.000    3.000
 VNF      NAT    CAF    CAQ     108.000    3.000
 VNF      HAF    CAF    CAQ     126.000    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
 VNF      CONST_1  CLAB   CAW    CAI    CAM      180.000    0.000   0
 VNF      CONST_2  CAW    CAI    CAM    CAY        0.000    0.000   0
 VNF      CONST_3  CLAB   CAW    CAJ    CAN      180.000    0.000   0
 VNF      CONST_4  CAW    CAJ    CAN    CAY        0.000    0.000   0
 VNF      CONST_5  CAJ    CAN    CAY    CAZ      180.000    0.000   0
 VNF      CONST_6  CAN    CAY    CAM    CAI        0.000    0.000   0
 VNF      CONST_7  CAN    CAY    CAZ    CAP      180.000    0.000   0
 VNF      CONST_8  CAY    CAZ    CAO    CAK      180.000    0.000   0
 VNF      CONST_9  CAY    CAZ    CAP    CAL      180.000    0.000   0
 VNF      CONST_10 CAZ    CAP    CAL    CAX        0.000    0.000   0
 VNF      CONST_11 CAP    CAL    CAX    CAV      180.000    0.000   0
 VNF      CONST_12 CAL    CAX    CAK    CAO        0.000    0.000   0
 VNF      CONST_13 CAX    CAK    CAO    CAZ        0.000    0.000   0
 VNF      var_1    CAL    CAX    CAV    NAU       -0.002   20.000   1
 VNF      CONST_14 CAX    CAV    NAU    CBB      180.000    0.000   0
 VNF      var_2    CAV    NAU    CBB    CAS      155.014   20.000   3
 VNF      var_3    NAU    CBB    CBA    CAH      -39.683   20.000   1
 VNF      CONST_15 CBB    CBA    CAG    CAD      180.000    0.000   0
 VNF      CONST_16 CBA    CAG    CAD    CAC        0.000    0.000   0
 VNF      CONST_17 CBB    CBA    CAH    CAE      180.000    0.000   0
 VNF      CONST_18 CBA    CAH    CAE    CAC        0.000    0.000   0
 VNF      CONST_19 CAH    CAE    CAC    CAD        0.000    0.000   0
 VNF      CONST_20 CAE    CAC    CAD    CAG        0.000    0.000   0
 VNF      var_4    NAU    CBB    CAS    NBC      -65.027   20.000   3
 VNF      var_5    CBB    CAS    NBC    CAR      -89.603   20.000   1
 VNF      CONST_21 CAS    NBC    CAQ    CAF      180.000    0.000   0
 VNF      CONST_22 CAS    NBC    CAR    NAT      180.000    0.000   0
 VNF      CONST_23 NBC    CAR    NAT    CAF        0.000    0.000   0
 VNF      CONST_24 CAR    NAT    CAF    CAQ        0.000    0.000   0
 VNF      CONST_25 NAT    CAF    CAQ    NBC        0.000    0.000   0
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
 VNF      chir_01  CBB    CAS    NAU    CBA       positiv
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
 VNF      plan-1    CAC       0.020
 VNF      plan-1    CAD       0.020
 VNF      plan-1    CAE       0.020
 VNF      plan-1    HAC       0.020
 VNF      plan-1    CAG       0.020
 VNF      plan-1    CAH       0.020
 VNF      plan-1    CBA       0.020
 VNF      plan-1    HAD       0.020
 VNF      plan-1    HAE       0.020
 VNF      plan-1    HAG       0.020
 VNF      plan-1    HAH       0.020
 VNF      plan-1    CBB       0.020
 VNF      plan-2    CAF       0.020
 VNF      plan-2    CAQ       0.020
 VNF      plan-2    NAT       0.020
 VNF      plan-2    HAF       0.020
 VNF      plan-2    CAR       0.020
 VNF      plan-2    NBC       0.020
 VNF      plan-2    HAQ       0.020
 VNF      plan-2    HAR       0.020
 VNF      plan-2    CAS       0.020
 VNF      plan-3    CAI       0.020
 VNF      plan-3    CAM       0.020
 VNF      plan-3    CAW       0.020
 VNF      plan-3    HAI       0.020
 VNF      plan-3    CAJ       0.020
 VNF      plan-3    CAN       0.020
 VNF      plan-3    CAY       0.020
 VNF      plan-3    HAJ       0.020
 VNF      plan-3    HAM       0.020
 VNF      plan-3    HAN       0.020
 VNF      plan-3    CLAB      0.020
 VNF      plan-3    CAZ       0.020
 VNF      plan-4    CAK       0.020
 VNF      plan-4    CAO       0.020
 VNF      plan-4    CAX       0.020
 VNF      plan-4    HAK       0.020
 VNF      plan-4    CAL       0.020
 VNF      plan-4    CAP       0.020
 VNF      plan-4    CAZ       0.020
 VNF      plan-4    HAL       0.020
 VNF      plan-4    HAO       0.020
 VNF      plan-4    HAP       0.020
 VNF      plan-4    CAV       0.020
 VNF      plan-4    CAY       0.020
 VNF      plan-5    NAU       0.020
 VNF      plan-5    CAV       0.020
 VNF      plan-5    CBB       0.020
 VNF      plan-5    HNAU      0.020
 VNF      plan-6    CAV       0.020
 VNF      plan-6    OAA       0.020
 VNF      plan-6    NAU       0.020
 VNF      plan-6    CAX       0.020
 VNF      plan-6    HNAU      0.020
# ------------------------------------------------------
