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
BK2      BK2 '1-tert-butyl-3-naphthalen-2-yl-1H-py' non-polymer        43  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BK2
#
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
 BK2           NAD    N    NH2       0.000      0.000    0.000    0.000
 BK2           HNAD   H    H         0.000      0.923   -0.412    0.096
 BK2           HNAA   H    H         0.000     -0.764   -0.578   -0.336
 BK2           C6     C    CR6       0.000     -0.213    1.327    0.322
 BK2           N1     N    NRD6      0.000      0.807    2.172    0.441
 BK2           C5     C    CR56      0.000     -1.511    1.818    0.532
 BK2           CAR    C    CR5       0.000     -2.854    1.238    0.499
 BK2           NAO    N    NRD5      0.000     -3.702    2.197    0.784
 BK2           NAW    N    NR5       0.000     -3.011    3.392    1.009
 BK2           CAX    C    CT        0.000     -3.629    4.675    1.353
 BK2           CAC    C    CH3       0.000     -5.147    4.507    1.428
 BK2           HACB   H    H         0.000     -5.387    3.790    2.170
 BK2           HACA   H    H         0.000     -5.594    5.435    1.676
 BK2           HAC    H    H         0.000     -5.513    4.179    0.489
 BK2           CAB    C    CH3       0.000     -3.100    5.148    2.708
 BK2           HABB   H    H         0.000     -3.339    4.431    3.451
 BK2           HABA   H    H         0.000     -2.049    5.265    2.658
 BK2           HAB    H    H         0.000     -3.546    6.075    2.959
 BK2           CAA    C    CH3       0.000     -3.282    5.711    0.281
 BK2           HAAB   H    H         0.000     -2.230    5.829    0.230
 BK2           HAAA   H    H         0.000     -3.646    5.385   -0.659
 BK2           HAA    H    H         0.000     -3.728    6.640    0.528
 BK2           C4     C    CR56      0.000     -1.673    3.177    0.859
 BK2           N3     N    NRD6      0.000     -0.588    3.944    0.956
 BK2           C2     C    CR16      0.000      0.610    3.441    0.750
 BK2           H2     H    H         0.000      1.470    4.093    0.837
 BK2           CAQ    C    CR6       0.000     -3.194   -0.173    0.197
 BK2           CAH    C    CR16      0.000     -2.449   -1.210    0.784
 BK2           HAH    H    H         0.000     -1.632   -0.969    1.452
 BK2           CAL    C    CR16      0.000     -4.258   -0.459   -0.641
 BK2           HAL    H    H         0.000     -4.835    0.344   -1.084
 BK2           CAT    C    CR66      0.000     -4.582   -1.796   -0.913
 BK2           CAJ    C    CR16      0.000     -5.658   -2.127   -1.755
 BK2           HAJ    H    H         0.000     -6.258   -1.344   -2.204
 BK2           CAF    C    CR16      0.000     -5.944   -3.435   -2.002
 BK2           HAF    H    H         0.000     -6.775   -3.687   -2.650
 BK2           CAS    C    CR66      0.000     -3.815   -2.835   -0.324
 BK2           CAK    C    CR16      0.000     -2.741   -2.510    0.523
 BK2           HAK    H    H         0.000     -2.145   -3.298    0.968
 BK2           CAI    C    CR16      0.000     -4.137   -4.172   -0.609
 BK2           HAI    H    H         0.000     -3.556   -4.976   -0.174
 BK2           CAE    C    CR16      0.000     -5.183   -4.454   -1.433
 BK2           HAE    H    H         0.000     -5.427   -5.486   -1.650
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
 BK2      NAD    n/a    C6     START
 BK2      HNAD   NAD    .      .
 BK2      HNAA   NAD    .      .
 BK2      C6     NAD    C5     .
 BK2      N1     C6     .      .
 BK2      C5     C6     CAR    .
 BK2      CAR    C5     CAQ    .
 BK2      NAO    CAR    NAW    .
 BK2      NAW    NAO    C4     .
 BK2      CAX    NAW    CAA    .
 BK2      CAC    CAX    HAC    .
 BK2      HACB   CAC    .      .
 BK2      HACA   CAC    .      .
 BK2      HAC    CAC    .      .
 BK2      CAB    CAX    HAB    .
 BK2      HABB   CAB    .      .
 BK2      HABA   CAB    .      .
 BK2      HAB    CAB    .      .
 BK2      CAA    CAX    HAA    .
 BK2      HAAB   CAA    .      .
 BK2      HAAA   CAA    .      .
 BK2      HAA    CAA    .      .
 BK2      C4     NAW    N3     .
 BK2      N3     C4     C2     .
 BK2      C2     N3     H2     .
 BK2      H2     C2     .      .
 BK2      CAQ    CAR    CAL    .
 BK2      CAH    CAQ    HAH    .
 BK2      HAH    CAH    .      .
 BK2      CAL    CAQ    CAT    .
 BK2      HAL    CAL    .      .
 BK2      CAT    CAL    CAS    .
 BK2      CAJ    CAT    CAF    .
 BK2      HAJ    CAJ    .      .
 BK2      CAF    CAJ    HAF    .
 BK2      HAF    CAF    .      .
 BK2      CAS    CAT    CAI    .
 BK2      CAK    CAS    HAK    .
 BK2      HAK    CAK    .      .
 BK2      CAI    CAS    CAE    .
 BK2      HAI    CAI    .      .
 BK2      CAE    CAI    HAE    .
 BK2      HAE    CAE    .      END
 BK2      N1     C2     .    ADD
 BK2      C4     C5     .    ADD
 BK2      CAE    CAF    .    ADD
 BK2      CAH    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
 BK2      N1     C2        double      1.337    0.020
 BK2      N1     C6        single      1.350    0.020
 BK2      C2     N3        single      1.337    0.020
 BK2      H2     C2        single      1.083    0.020
 BK2      N3     C4        double      1.355    0.020
 BK2      C4     NAW       single      1.337    0.020
 BK2      C4     C5        single      1.490    0.020
 BK2      CAR    C5        single      1.490    0.020
 BK2      C5     C6        double      1.490    0.020
 BK2      C6     NAD       single      1.355    0.020
 BK2      CAA    CAX       single      1.524    0.020
 BK2      HAA    CAA       single      1.059    0.020
 BK2      HAAA   CAA       single      1.059    0.020
 BK2      HAAB   CAA       single      1.059    0.020
 BK2      CAB    CAX       single      1.524    0.020
 BK2      HAB    CAB       single      1.059    0.020
 BK2      HABA   CAB       single      1.059    0.020
 BK2      HABB   CAB       single      1.059    0.020
 BK2      CAC    CAX       single      1.524    0.020
 BK2      HAC    CAC       single      1.059    0.020
 BK2      HACA   CAC       single      1.059    0.020
 BK2      HACB   CAC       single      1.059    0.020
 BK2      HNAD   NAD       single      1.010    0.020
 BK2      HNAA   NAD       single      1.010    0.020
 BK2      CAE    CAI       double      1.390    0.020
 BK2      CAE    CAF       single      1.390    0.020
 BK2      HAE    CAE       single      1.083    0.020
 BK2      CAF    CAJ       double      1.390    0.020
 BK2      HAF    CAF       single      1.083    0.020
 BK2      CAH    CAK       single      1.390    0.020
 BK2      CAH    CAQ       double      1.390    0.020
 BK2      HAH    CAH       single      1.083    0.020
 BK2      CAI    CAS       single      1.390    0.020
 BK2      HAI    CAI       single      1.083    0.020
 BK2      CAJ    CAT       single      1.390    0.020
 BK2      HAJ    CAJ       single      1.083    0.020
 BK2      CAK    CAS       double      1.390    0.020
 BK2      HAK    CAK       single      1.083    0.020
 BK2      CAL    CAQ       single      1.390    0.020
 BK2      CAT    CAL       double      1.390    0.020
 BK2      HAL    CAL       single      1.083    0.020
 BK2      NAW    NAO       single      1.402    0.020
 BK2      NAO    CAR       double      1.350    0.020
 BK2      CAQ    CAR       single      1.490    0.020
 BK2      CAS    CAT       single      1.490    0.020
 BK2      CAX    NAW       single      1.485    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
 BK2      HNAD   NAD    HNAA    120.000    3.000
 BK2      HNAD   NAD    C6      120.000    3.000
 BK2      HNAA   NAD    C6      120.000    3.000
 BK2      NAD    C6     N1      120.000    3.000
 BK2      NAD    C6     C5      120.000    3.000
 BK2      N1     C6     C5      120.000    3.000
 BK2      C6     N1     C2      120.000    3.000
 BK2      C6     C5     CAR     132.000    3.000
 BK2      C6     C5     C4      120.000    3.000
 BK2      CAR    C5     C4      108.000    3.000
 BK2      C5     CAR    NAO     108.000    3.000
 BK2      C5     CAR    CAQ     126.000    3.000
 BK2      NAO    CAR    CAQ     126.000    3.000
 BK2      CAR    NAO    NAW     108.000    3.000
 BK2      NAO    NAW    CAX     108.000    3.000
 BK2      NAO    NAW    C4      108.000    3.000
 BK2      CAX    NAW    C4      108.000    3.000
 BK2      NAW    CAX    CAC     109.500    3.000
 BK2      NAW    CAX    CAB     109.500    3.000
 BK2      NAW    CAX    CAA     109.500    3.000
 BK2      CAC    CAX    CAB     111.000    3.000
 BK2      CAC    CAX    CAA     111.000    3.000
 BK2      CAB    CAX    CAA     111.000    3.000
 BK2      CAX    CAC    HACB    109.470    3.000
 BK2      CAX    CAC    HACA    109.470    3.000
 BK2      CAX    CAC    HAC     109.470    3.000
 BK2      HACB   CAC    HACA    109.470    3.000
 BK2      HACB   CAC    HAC     109.470    3.000
 BK2      HACA   CAC    HAC     109.470    3.000
 BK2      CAX    CAB    HABB    109.470    3.000
 BK2      CAX    CAB    HABA    109.470    3.000
 BK2      CAX    CAB    HAB     109.470    3.000
 BK2      HABB   CAB    HABA    109.470    3.000
 BK2      HABB   CAB    HAB     109.470    3.000
 BK2      HABA   CAB    HAB     109.470    3.000
 BK2      CAX    CAA    HAAB    109.470    3.000
 BK2      CAX    CAA    HAAA    109.470    3.000
 BK2      CAX    CAA    HAA     109.470    3.000
 BK2      HAAB   CAA    HAAA    109.470    3.000
 BK2      HAAB   CAA    HAA     109.470    3.000
 BK2      HAAA   CAA    HAA     109.470    3.000
 BK2      NAW    C4     N3      132.000    3.000
 BK2      NAW    C4     C5      108.000    3.000
 BK2      N3     C4     C5      120.000    3.000
 BK2      C4     N3     C2      120.000    3.000
 BK2      N3     C2     H2      120.000    3.000
 BK2      N3     C2     N1      120.000    3.000
 BK2      H2     C2     N1      120.000    3.000
 BK2      CAR    CAQ    CAH     120.000    3.000
 BK2      CAR    CAQ    CAL     120.000    3.000
 BK2      CAH    CAQ    CAL     120.000    3.000
 BK2      CAQ    CAH    HAH     120.000    3.000
 BK2      CAQ    CAH    CAK     120.000    3.000
 BK2      HAH    CAH    CAK     120.000    3.000
 BK2      CAQ    CAL    HAL     120.000    3.000
 BK2      CAQ    CAL    CAT     120.000    3.000
 BK2      HAL    CAL    CAT     120.000    3.000
 BK2      CAL    CAT    CAJ     120.000    3.000
 BK2      CAL    CAT    CAS     120.000    3.000
 BK2      CAJ    CAT    CAS     120.000    3.000
 BK2      CAT    CAJ    HAJ     120.000    3.000
 BK2      CAT    CAJ    CAF     120.000    3.000
 BK2      HAJ    CAJ    CAF     120.000    3.000
 BK2      CAJ    CAF    HAF     120.000    3.000
 BK2      CAJ    CAF    CAE     120.000    3.000
 BK2      HAF    CAF    CAE     120.000    3.000
 BK2      CAT    CAS    CAK     120.000    3.000
 BK2      CAT    CAS    CAI     120.000    3.000
 BK2      CAK    CAS    CAI     120.000    3.000
 BK2      CAS    CAK    HAK     120.000    3.000
 BK2      CAS    CAK    CAH     120.000    3.000
 BK2      HAK    CAK    CAH     120.000    3.000
 BK2      CAS    CAI    HAI     120.000    3.000
 BK2      CAS    CAI    CAE     120.000    3.000
 BK2      HAI    CAI    CAE     120.000    3.000
 BK2      CAI    CAE    HAE     120.000    3.000
 BK2      CAI    CAE    CAF     120.000    3.000
 BK2      HAE    CAE    CAF     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
 BK2      CONST_1  HNAA   NAD    C6     C5        16.824    0.000   0
 BK2      CONST_2  NAD    C6     N1     C2       180.000    0.000   0
 BK2      CONST_3  C6     N1     C2     N3         0.000    0.000   0
 BK2      CONST_4  NAD    C6     C5     CAR        0.000    0.000   0
 BK2      CONST_5  C6     C5     CAR    CAQ        0.000    0.000   0
 BK2      CONST_6  C5     CAR    NAO    NAW        0.000    0.000   0
 BK2      CONST_7  CAR    NAO    NAW    C4         0.000    0.000   0
 BK2      var_1    NAO    NAW    CAX    CAA     -120.064   20.000   1
 BK2      var_2    NAW    CAX    CAC    HAC      -59.963   20.000   1
 BK2      var_3    NAW    CAX    CAB    HAB     -179.967   20.000   1
 BK2      var_4    NAW    CAX    CAA    HAA      179.957   20.000   1
 BK2      CONST_8  NAO    NAW    C4     N3       180.000    0.000   0
 BK2      CONST_9  NAW    C4     C5     C6       180.000    0.000   0
 BK2      CONST_10 NAW    C4     N3     C2       180.000    0.000   0
 BK2      CONST_11 C4     N3     C2     N1         0.000    0.000   0
 BK2      var_5    C5     CAR    CAQ    CAL     -136.465   20.000   1
 BK2      CONST_12 CAR    CAQ    CAH    CAK      180.000    0.000   0
 BK2      CONST_13 CAQ    CAH    CAK    CAS        0.000    0.000   0
 BK2      CONST_14 CAR    CAQ    CAL    CAT      180.000    0.000   0
 BK2      CONST_15 CAQ    CAL    CAT    CAS        0.000    0.000   0
 BK2      CONST_16 CAL    CAT    CAJ    CAF      180.000    0.000   0
 BK2      CONST_17 CAT    CAJ    CAF    CAE        0.000    0.000   0
 BK2      CONST_18 CAL    CAT    CAS    CAI      180.000    0.000   0
 BK2      CONST_19 CAT    CAS    CAK    CAH        0.000    0.000   0
 BK2      CONST_20 CAT    CAS    CAI    CAE        0.000    0.000   0
 BK2      CONST_21 CAS    CAI    CAE    CAF        0.000    0.000   0
 BK2      CONST_22 CAI    CAE    CAF    CAJ        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
 BK2      chir_01  CAX    CAA    CAB    CAC       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
 BK2      plan-1    N1        0.020
 BK2      plan-1    C2        0.020
 BK2      plan-1    C6        0.020
 BK2      plan-1    N3        0.020
 BK2      plan-1    H2        0.020
 BK2      plan-1    C4        0.020
 BK2      plan-1    C5        0.020
 BK2      plan-1    NAW       0.020
 BK2      plan-1    NAO       0.020
 BK2      plan-1    CAR       0.020
 BK2      plan-1    NAD       0.020
 BK2      plan-1    CAQ       0.020
 BK2      plan-1    CAX       0.020
 BK2      plan-1    HNAD      0.020
 BK2      plan-1    HNAA      0.020
 BK2      plan-2    NAD       0.020
 BK2      plan-2    C6        0.020
 BK2      plan-2    HNAD      0.020
 BK2      plan-2    HNAA      0.020
 BK2      plan-3    CAE       0.020
 BK2      plan-3    CAF       0.020
 BK2      plan-3    CAI       0.020
 BK2      plan-3    HAE       0.020
 BK2      plan-3    CAJ       0.020
 BK2      plan-3    HAF       0.020
 BK2      plan-3    CAS       0.020
 BK2      plan-3    HAI       0.020
 BK2      plan-3    CAT       0.020
 BK2      plan-3    HAJ       0.020
 BK2      plan-3    CAK       0.020
 BK2      plan-3    CAL       0.020
 BK2      plan-3    CAH       0.020
 BK2      plan-3    CAQ       0.020
 BK2      plan-3    HAH       0.020
 BK2      plan-3    HAK       0.020
 BK2      plan-3    HAL       0.020
 BK2      plan-3    CAR       0.020
# ------------------------------------------------------
