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
NVG      NVG '4-AMINO-1-(5-{[3-(1H-BENZIMIDAZOL-2-' non-polymer        52  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NVG
#
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
 NVG           OAB    O    O         0.000      0.000    0.000    0.000
 NVG           CAU    C    C         0.000     -0.961    0.547   -0.499
 NVG           CAL    C    CH2       0.000     -0.873    1.992   -0.917
 NVG           HAL1   H    H         0.000     -1.620    2.574   -0.372
 NVG           HAL2   H    H         0.000     -1.062    2.073   -1.989
 NVG           CAM    C    CH2       0.000      0.524    2.530   -0.601
 NVG           HAM1   H    H         0.000      1.269    1.946   -1.146
 NVG           HAM2   H    H         0.000      0.711    2.448    0.471
 NVG           CAW    C    CR5       0.000      0.612    3.976   -1.019
 NVG           NAP    N    NRD5      0.000      0.354    4.424   -2.213
 NVG           CAX    C    CR56      0.000      0.529    5.770   -2.243
 NVG           CAJ    C    CR16      0.000      0.391    6.738   -3.242
 NVG           HAJ    H    H         0.000      0.078    6.449   -4.238
 NVG           CAH    C    CR16      0.000      0.652    8.048   -2.960
 NVG           HAH    H    H         0.000      0.544    8.795   -3.737
 NVG           CAI    C    CR16      0.000      1.053    8.433   -1.688
 NVG           HAI    H    H         0.000      1.256    9.477   -1.480
 NVG           CAK    C    CR16      0.000      1.196    7.495   -0.687
 NVG           HAK    H    H         0.000      1.510    7.801    0.303
 NVG           CAY    C    CR56      0.000      0.936    6.158   -0.955
 NVG           NAR    N    NR15      0.000      0.978    5.001   -0.204
 NVG           HAR    H    H         0.000      1.241    4.927    0.799
 NVG           NAQ    N    NH1       0.000     -2.106   -0.139   -0.681
 NVG           HAQ    H    H         0.000     -2.906    0.316   -1.097
 NVG           CAN    C    CH2       0.000     -2.192   -1.544   -0.276
 NVG           HAN1   H    H         0.000     -2.003   -1.625    0.797
 NVG           HAN2   H    H         0.000     -1.446   -2.125   -0.820
 NVG           CBB    C    CH1       0.000     -3.589   -2.082   -0.591
 NVG           HBB    H    H         0.000     -3.789   -1.994   -1.668
 NVG           OAS    O    O2        0.000     -4.571   -1.345    0.148
 NVG           CAZ    C    CH1       0.000     -3.692   -3.560   -0.157
 NVG           HAZ    H    H         0.000     -3.585   -4.230   -1.021
 NVG           OAD    O    OH1       0.000     -2.720   -3.863    0.846
 NVG           HAD    H    H         0.000     -2.860   -4.765    1.167
 NVG           CBA    C    CH1       0.000     -5.130   -3.634    0.425
 NVG           HBA    H    H         0.000     -5.871   -3.790   -0.370
 NVG           OAE    O    OH1       0.000     -5.228   -4.649    1.426
 NVG           HAE    H    H         0.000     -5.139   -5.519    1.013
 NVG           CBC    C    CH1       0.000     -5.267   -2.222    1.048
 NVG           HBC    H    H         0.000     -4.801   -2.196    2.042
 NVG           NBD    N    NR6       0.000     -6.679   -1.841    1.138
 NVG           CAV    C    CR6       0.000     -7.414   -1.725    0.016
 NVG           OAC    O    O         0.000     -6.893   -1.939   -1.067
 NVG           CAG    C    CR16      0.000     -7.241   -1.603    2.356
 NVG           HAG    H    H         0.000     -6.648   -1.689    3.258
 NVG           CAF    C    CR16      0.000     -8.548   -1.257    2.426
 NVG           HAF    H    H         0.000     -9.015   -1.066    3.384
 NVG           CAT    C    CR6       0.000     -9.291   -1.148    1.233
 NVG           NAO    N    NRD6      0.000     -8.700   -1.386    0.069
 NVG           NAA    N    NH2       0.000    -10.620   -0.799    1.275
 NVG           HAA2   H    H         0.000    -11.074   -0.617    2.163
 NVG           HAA1   H    H         0.000    -11.157   -0.721    0.419
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
 NVG      OAB    n/a    CAU    START
 NVG      CAU    OAB    NAQ    .
 NVG      CAL    CAU    CAM    .
 NVG      HAL1   CAL    .      .
 NVG      HAL2   CAL    .      .
 NVG      CAM    CAL    CAW    .
 NVG      HAM1   CAM    .      .
 NVG      HAM2   CAM    .      .
 NVG      CAW    CAM    NAP    .
 NVG      NAP    CAW    CAX    .
 NVG      CAX    NAP    CAY    .
 NVG      CAJ    CAX    CAH    .
 NVG      HAJ    CAJ    .      .
 NVG      CAH    CAJ    CAI    .
 NVG      HAH    CAH    .      .
 NVG      CAI    CAH    CAK    .
 NVG      HAI    CAI    .      .
 NVG      CAK    CAI    HAK    .
 NVG      HAK    CAK    .      .
 NVG      CAY    CAX    NAR    .
 NVG      NAR    CAY    HAR    .
 NVG      HAR    NAR    .      .
 NVG      NAQ    CAU    CAN    .
 NVG      HAQ    NAQ    .      .
 NVG      CAN    NAQ    CBB    .
 NVG      HAN1   CAN    .      .
 NVG      HAN2   CAN    .      .
 NVG      CBB    CAN    CAZ    .
 NVG      HBB    CBB    .      .
 NVG      OAS    CBB    .      .
 NVG      CAZ    CBB    CBA    .
 NVG      HAZ    CAZ    .      .
 NVG      OAD    CAZ    HAD    .
 NVG      HAD    OAD    .      .
 NVG      CBA    CAZ    CBC    .
 NVG      HBA    CBA    .      .
 NVG      OAE    CBA    HAE    .
 NVG      HAE    OAE    .      .
 NVG      CBC    CBA    NBD    .
 NVG      HBC    CBC    .      .
 NVG      NBD    CBC    CAG    .
 NVG      CAV    NBD    OAC    .
 NVG      OAC    CAV    .      .
 NVG      CAG    NBD    CAF    .
 NVG      HAG    CAG    .      .
 NVG      CAF    CAG    CAT    .
 NVG      HAF    CAF    .      .
 NVG      CAT    CAF    NAA    .
 NVG      NAO    CAT    .      .
 NVG      NAA    CAT    HAA1   .
 NVG      HAA2   NAA    .      .
 NVG      HAA1   NAA    .      END
 NVG      CAV    NAO    .    ADD
 NVG      CBC    OAS    .    ADD
 NVG      CAW    NAR    .    ADD
 NVG      CAY    CAK    .    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
 NVG      OAC    CAV       double      1.250    0.020
 NVG      CAV    NAO       single      1.350    0.020
 NVG      CAV    NBD       single      1.410    0.020
 NVG      NAO    CAT       double      1.350    0.020
 NVG      NAA    CAT       single      1.355    0.020
 NVG      CAT    CAF       single      1.390    0.020
 NVG      HAA1   NAA       single      1.010    0.020
 NVG      HAA2   NAA       single      1.010    0.020
 NVG      CAF    CAG       double      1.390    0.020
 NVG      HAF    CAF       single      1.083    0.020
 NVG      CAG    NBD       single      1.337    0.020
 NVG      HAG    CAG       single      1.083    0.020
 NVG      NBD    CBC       single      1.465    0.020
 NVG      CBC    OAS       single      1.426    0.020
 NVG      CBC    CBA       single      1.524    0.020
 NVG      HBC    CBC       single      1.099    0.020
 NVG      OAS    CBB       single      1.426    0.020
 NVG      OAE    CBA       single      1.432    0.020
 NVG      CBA    CAZ       single      1.524    0.020
 NVG      HBA    CBA       single      1.099    0.020
 NVG      HAE    OAE       single      0.967    0.020
 NVG      OAD    CAZ       single      1.432    0.020
 NVG      CAZ    CBB       single      1.524    0.020
 NVG      HAZ    CAZ       single      1.099    0.020
 NVG      HAD    OAD       single      0.967    0.020
 NVG      CBB    CAN       single      1.524    0.020
 NVG      HBB    CBB       single      1.099    0.020
 NVG      CAN    NAQ       single      1.450    0.020
 NVG      HAN1   CAN       single      1.092    0.020
 NVG      HAN2   CAN       single      1.092    0.020
 NVG      NAQ    CAU       single      1.330    0.020
 NVG      HAQ    NAQ       single      1.010    0.020
 NVG      CAU    OAB       double      1.220    0.020
 NVG      CAL    CAU       single      1.510    0.020
 NVG      CAM    CAL       single      1.524    0.020
 NVG      HAL1   CAL       single      1.092    0.020
 NVG      HAL2   CAL       single      1.092    0.020
 NVG      CAW    CAM       single      1.510    0.020
 NVG      HAM1   CAM       single      1.092    0.020
 NVG      HAM2   CAM       single      1.092    0.020
 NVG      CAW    NAR       single      1.340    0.020
 NVG      NAP    CAW       double      1.350    0.020
 NVG      NAR    CAY       single      1.340    0.020
 NVG      HAR    NAR       single      1.040    0.020
 NVG      CAY    CAK       single      1.390    0.020
 NVG      CAY    CAX       double      1.490    0.020
 NVG      CAK    CAI       double      1.390    0.020
 NVG      HAK    CAK       single      1.083    0.020
 NVG      CAI    CAH       single      1.390    0.020
 NVG      HAI    CAI       single      1.083    0.020
 NVG      CAH    CAJ       double      1.390    0.020
 NVG      HAH    CAH       single      1.083    0.020
 NVG      CAJ    CAX       single      1.390    0.020
 NVG      HAJ    CAJ       single      1.083    0.020
 NVG      CAX    NAP       single      1.350    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
 NVG      OAB    CAU    CAL     120.500    3.000
 NVG      OAB    CAU    NAQ     123.000    3.000
 NVG      CAL    CAU    NAQ     116.500    3.000
 NVG      CAU    CAL    HAL1    109.470    3.000
 NVG      CAU    CAL    HAL2    109.470    3.000
 NVG      CAU    CAL    CAM     109.470    3.000
 NVG      HAL1   CAL    HAL2    107.900    3.000
 NVG      HAL1   CAL    CAM     109.470    3.000
 NVG      HAL2   CAL    CAM     109.470    3.000
 NVG      CAL    CAM    HAM1    109.470    3.000
 NVG      CAL    CAM    HAM2    109.470    3.000
 NVG      CAL    CAM    CAW     109.470    3.000
 NVG      HAM1   CAM    HAM2    107.900    3.000
 NVG      HAM1   CAM    CAW     109.470    3.000
 NVG      HAM2   CAM    CAW     109.470    3.000
 NVG      CAM    CAW    NAP     126.000    3.000
 NVG      CAM    CAW    NAR     126.000    3.000
 NVG      NAP    CAW    NAR     108.000    3.000
 NVG      CAW    NAP    CAX     108.000    3.000
 NVG      NAP    CAX    CAJ     132.000    3.000
 NVG      NAP    CAX    CAY     108.000    3.000
 NVG      CAJ    CAX    CAY     120.000    3.000
 NVG      CAX    CAJ    HAJ     120.000    3.000
 NVG      CAX    CAJ    CAH     120.000    3.000
 NVG      HAJ    CAJ    CAH     120.000    3.000
 NVG      CAJ    CAH    HAH     120.000    3.000
 NVG      CAJ    CAH    CAI     120.000    3.000
 NVG      HAH    CAH    CAI     120.000    3.000
 NVG      CAH    CAI    HAI     120.000    3.000
 NVG      CAH    CAI    CAK     120.000    3.000
 NVG      HAI    CAI    CAK     120.000    3.000
 NVG      CAI    CAK    HAK     120.000    3.000
 NVG      CAI    CAK    CAY     120.000    3.000
 NVG      HAK    CAK    CAY     120.000    3.000
 NVG      CAX    CAY    NAR     108.000    3.000
 NVG      CAX    CAY    CAK     120.000    3.000
 NVG      NAR    CAY    CAK     132.000    3.000
 NVG      CAY    NAR    HAR     126.000    3.000
 NVG      CAY    NAR    CAW     108.000    3.000
 NVG      HAR    NAR    CAW     126.000    3.000
 NVG      CAU    NAQ    HAQ     120.000    3.000
 NVG      CAU    NAQ    CAN     121.500    3.000
 NVG      HAQ    NAQ    CAN     118.500    3.000
 NVG      NAQ    CAN    HAN1    109.470    3.000
 NVG      NAQ    CAN    HAN2    109.470    3.000
 NVG      NAQ    CAN    CBB     110.000    3.000
 NVG      HAN1   CAN    HAN2    107.900    3.000
 NVG      HAN1   CAN    CBB     109.470    3.000
 NVG      HAN2   CAN    CBB     109.470    3.000
 NVG      CAN    CBB    HBB     108.340    3.000
 NVG      CAN    CBB    OAS     109.470    3.000
 NVG      CAN    CBB    CAZ     111.000    3.000
 NVG      HBB    CBB    OAS     109.470    3.000
 NVG      HBB    CBB    CAZ     108.340    3.000
 NVG      OAS    CBB    CAZ     109.470    3.000
 NVG      CBB    OAS    CBC     111.800    3.000
 NVG      CBB    CAZ    HAZ     108.340    3.000
 NVG      CBB    CAZ    OAD     109.470    3.000
 NVG      CBB    CAZ    CBA     111.000    3.000
 NVG      HAZ    CAZ    OAD     109.470    3.000
 NVG      HAZ    CAZ    CBA     108.340    3.000
 NVG      OAD    CAZ    CBA     109.470    3.000
 NVG      CAZ    OAD    HAD     109.470    3.000
 NVG      CAZ    CBA    HBA     108.340    3.000
 NVG      CAZ    CBA    OAE     109.470    3.000
 NVG      CAZ    CBA    CBC     111.000    3.000
 NVG      HBA    CBA    OAE     109.470    3.000
 NVG      HBA    CBA    CBC     108.340    3.000
 NVG      OAE    CBA    CBC     109.470    3.000
 NVG      CBA    OAE    HAE     109.470    3.000
 NVG      CBA    CBC    HBC     108.340    3.000
 NVG      CBA    CBC    NBD     109.470    3.000
 NVG      CBA    CBC    OAS     109.470    3.000
 NVG      HBC    CBC    NBD     109.470    3.000
 NVG      HBC    CBC    OAS     109.470    3.000
 NVG      NBD    CBC    OAS     109.470    3.000
 NVG      CBC    NBD    CAV     120.000    3.000
 NVG      CBC    NBD    CAG     120.000    3.000
 NVG      CAV    NBD    CAG     120.000    3.000
 NVG      NBD    CAV    OAC     120.000    3.000
 NVG      NBD    CAV    NAO     120.000    3.000
 NVG      OAC    CAV    NAO     120.000    3.000
 NVG      NBD    CAG    HAG     120.000    3.000
 NVG      NBD    CAG    CAF     120.000    3.000
 NVG      HAG    CAG    CAF     120.000    3.000
 NVG      CAG    CAF    HAF     120.000    3.000
 NVG      CAG    CAF    CAT     120.000    3.000
 NVG      HAF    CAF    CAT     120.000    3.000
 NVG      CAF    CAT    NAO     120.000    3.000
 NVG      CAF    CAT    NAA     120.000    3.000
 NVG      NAO    CAT    NAA     120.000    3.000
 NVG      CAT    NAO    CAV     120.000    3.000
 NVG      CAT    NAA    HAA2    120.000    3.000
 NVG      CAT    NAA    HAA1    120.000    3.000
 NVG      HAA2   NAA    HAA1    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
 NVG      var_1    OAB    CAU    CAL    CAM       -0.049   20.000   3
 NVG      var_2    CAU    CAL    CAM    CAW      179.975   20.000   3
 NVG      var_3    CAL    CAM    CAW    NAP      -55.243   20.000   2
 NVG      CONST_1  CAM    CAW    NAR    CAY      180.000    0.000   0
 NVG      CONST_2  CAM    CAW    NAP    CAX      180.000    0.000   0
 NVG      CONST_3  CAW    NAP    CAX    CAY        0.000    0.000   0
 NVG      CONST_4  NAP    CAX    CAJ    CAH      180.000    0.000   0
 NVG      CONST_5  CAX    CAJ    CAH    CAI        0.000    0.000   0
 NVG      CONST_6  CAJ    CAH    CAI    CAK        0.000    0.000   0
 NVG      CONST_7  CAH    CAI    CAK    CAY        0.000    0.000   0
 NVG      CONST_8  NAP    CAX    CAY    NAR        0.000    0.000   0
 NVG      CONST_9  CAX    CAY    CAK    CAI        0.000    0.000   0
 NVG      CONST_10 CAX    CAY    NAR    CAW        0.000    0.000   0
 NVG      CONST_11 OAB    CAU    NAQ    CAN        0.000    0.000   0
 NVG      var_4    CAU    NAQ    CAN    CBB     -179.947   20.000   3
 NVG      var_5    NAQ    CAN    CBB    CAZ     -179.585   20.000   3
 NVG      var_6    CAN    CBB    OAS    CBC     -120.000   20.000   1
 NVG      var_7    CAN    CBB    CAZ    CBA      150.000   20.000   3
 NVG      var_8    CBB    CAZ    OAD    HAD      174.321   20.000   1
 NVG      var_9    CBB    CAZ    CBA    CBC      -30.000   20.000   3
 NVG      var_10   CAZ    CBA    OAE    HAE      -68.424   20.000   1
 NVG      var_11   CAZ    CBA    CBC    NBD      150.000   20.000   3
 NVG      var_12   CBA    CBC    OAS    CBB      -30.000   20.000   1
 NVG      var_13   CBA    CBC    NBD    CAG      118.040   20.000   1
 NVG      CONST_12 CBC    NBD    CAV    OAC        0.000    0.000   0
 NVG      CONST_13 NBD    CAV    NAO    CAT        0.000    0.000   0
 NVG      CONST_14 CBC    NBD    CAG    CAF      180.000    0.000   0
 NVG      CONST_15 NBD    CAG    CAF    CAT        0.000    0.000   0
 NVG      CONST_16 CAG    CAF    CAT    NAA      180.000    0.000   0
 NVG      CONST_17 CAF    CAT    NAO    CAV        0.000    0.000   0
 NVG      CONST_18 CAF    CAT    NAA    HAA1    -179.921    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
 NVG      chir_01  CBC    NBD    OAS    CBA       positiv
 NVG      chir_02  CBA    CBC    OAE    CAZ       positiv
 NVG      chir_03  CAZ    CBA    OAD    CBB       positiv
 NVG      chir_04  CBB    OAS    CAZ    CAN       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
 NVG      plan-1    CAV       0.020
 NVG      plan-1    OAC       0.020
 NVG      plan-1    NAO       0.020
 NVG      plan-1    NBD       0.020
 NVG      plan-1    CAT       0.020
 NVG      plan-1    CAF       0.020
 NVG      plan-1    CAG       0.020
 NVG      plan-1    NAA       0.020
 NVG      plan-1    HAF       0.020
 NVG      plan-1    HAG       0.020
 NVG      plan-1    CBC       0.020
 NVG      plan-1    HAA2      0.020
 NVG      plan-1    HAA1      0.020
 NVG      plan-2    NAA       0.020
 NVG      plan-2    CAT       0.020
 NVG      plan-2    HAA1      0.020
 NVG      plan-2    HAA2      0.020
 NVG      plan-3    NAQ       0.020
 NVG      plan-3    CAN       0.020
 NVG      plan-3    CAU       0.020
 NVG      plan-3    HAQ       0.020
 NVG      plan-4    CAU       0.020
 NVG      plan-4    NAQ       0.020
 NVG      plan-4    OAB       0.020
 NVG      plan-4    CAL       0.020
 NVG      plan-4    HAQ       0.020
 NVG      plan-5    CAW       0.020
 NVG      plan-5    CAM       0.020
 NVG      plan-5    NAR       0.020
 NVG      plan-5    NAP       0.020
 NVG      plan-5    CAY       0.020
 NVG      plan-5    HAR       0.020
 NVG      plan-5    CAK       0.020
 NVG      plan-5    CAX       0.020
 NVG      plan-5    CAI       0.020
 NVG      plan-5    CAH       0.020
 NVG      plan-5    CAJ       0.020
 NVG      plan-5    HAK       0.020
 NVG      plan-5    HAI       0.020
 NVG      plan-5    HAH       0.020
 NVG      plan-5    HAJ       0.020
# ------------------------------------------------------
