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
BK1      BK1 '1-(1-methylethyl)-3-(naphthalen-1-yl' non-polymer        43  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BK1
#
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
 BK1           NAC    N    NH2       0.000      0.000    0.000    0.000
 BK1           HNAC   H    H         0.000     -0.220    0.116    0.984
 BK1           HNAA   H    H         0.000      0.967    0.065   -0.300
 BK1           C6     C    CR6       0.000     -1.003   -0.243   -0.918
 BK1           N1     N    NRD6      0.000     -0.739   -0.278   -2.220
 BK1           C5     C    CR56      0.000     -2.329   -0.461   -0.498
 BK1           CAR    C    CR5       0.000     -2.980   -0.500    0.754
 BK1           NAO    N    NRD5      0.000     -4.243   -0.744    0.554
 BK1           NAX    N    NR5       0.000     -4.488   -0.877   -0.818
 BK1           CAW    C    CH1       0.000     -5.787   -1.155   -1.437
 BK1           HAW    H    H         0.000     -5.670   -1.203   -2.528
 BK1           CAB    C    CH3       0.000     -6.771   -0.040   -1.078
 BK1           HABB   H    H         0.000     -6.884    0.008   -0.026
 BK1           HABA   H    H         0.000     -6.402    0.887   -1.435
 BK1           HAB    H    H         0.000     -7.711   -0.240   -1.524
 BK1           CAA    C    CH3       0.000     -6.321   -2.493   -0.921
 BK1           HAAB   H    H         0.000     -5.640   -3.266   -1.168
 BK1           HAAA   H    H         0.000     -6.434   -2.447    0.132
 BK1           HAA    H    H         0.000     -7.260   -2.696   -1.367
 BK1           C4     C    CR56      0.000     -3.309   -0.703   -1.481
 BK1           N3     N    NRD6      0.000     -2.945   -0.717   -2.762
 BK1           C2     C    CR16      0.000     -1.692   -0.509   -3.106
 BK1           H2     H    H         0.000     -1.432   -0.529   -4.157
 BK1           CAL    C    CH2       0.000     -2.324   -0.293    2.094
 BK1           HAL    H    H         0.000     -1.264   -0.548    2.023
 BK1           HALA   H    H         0.000     -2.802   -0.936    2.836
 BK1           CAQ    C    CR6       0.000     -2.469    1.149    2.508
 BK1           CAG    C    CR16      0.000     -1.464    2.034    2.267
 BK1           HAG    H    H         0.000     -0.564    1.696    1.768
 BK1           CAT    C    CR66      0.000     -3.643    1.587    3.144
 BK1           CAJ    C    CR16      0.000     -4.703    0.703    3.409
 BK1           HAJ    H    H         0.000     -4.628   -0.339    3.123
 BK1           CAE    C    CR16      0.000     -5.826    1.163    4.026
 BK1           HAE    H    H         0.000     -6.641    0.480    4.228
 BK1           CAS    C    CR66      0.000     -3.759    2.946    3.530
 BK1           CAI    C    CR16      0.000     -2.700    3.830    3.265
 BK1           HAI    H    H         0.000     -2.778    4.873    3.547
 BK1           CAF    C    CR16      0.000     -1.575    3.370    2.653
 BK1           HAF    H    H         0.000     -0.755    4.050    2.462
 BK1           CAH    C    CR16      0.000     -4.936    3.385    4.161
 BK1           HAH    H    H         0.000     -5.042    4.423    4.454
 BK1           CAD    C    CR16      0.000     -5.941    2.500    4.402
 BK1           HAD    H    H         0.000     -6.845    2.840    4.892
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
 BK1      NAC    n/a    C6     START
 BK1      HNAC   NAC    .      .
 BK1      HNAA   NAC    .      .
 BK1      C6     NAC    C5     .
 BK1      N1     C6     .      .
 BK1      C5     C6     CAR    .
 BK1      CAR    C5     CAL    .
 BK1      NAO    CAR    NAX    .
 BK1      NAX    NAO    C4     .
 BK1      CAW    NAX    CAA    .
 BK1      HAW    CAW    .      .
 BK1      CAB    CAW    HAB    .
 BK1      HABB   CAB    .      .
 BK1      HABA   CAB    .      .
 BK1      HAB    CAB    .      .
 BK1      CAA    CAW    HAA    .
 BK1      HAAB   CAA    .      .
 BK1      HAAA   CAA    .      .
 BK1      HAA    CAA    .      .
 BK1      C4     NAX    N3     .
 BK1      N3     C4     C2     .
 BK1      C2     N3     H2     .
 BK1      H2     C2     .      .
 BK1      CAL    CAR    CAQ    .
 BK1      HAL    CAL    .      .
 BK1      HALA   CAL    .      .
 BK1      CAQ    CAL    CAT    .
 BK1      CAG    CAQ    HAG    .
 BK1      HAG    CAG    .      .
 BK1      CAT    CAQ    CAS    .
 BK1      CAJ    CAT    CAE    .
 BK1      HAJ    CAJ    .      .
 BK1      CAE    CAJ    HAE    .
 BK1      HAE    CAE    .      .
 BK1      CAS    CAT    CAH    .
 BK1      CAI    CAS    CAF    .
 BK1      HAI    CAI    .      .
 BK1      CAF    CAI    HAF    .
 BK1      HAF    CAF    .      .
 BK1      CAH    CAS    CAD    .
 BK1      HAH    CAH    .      .
 BK1      CAD    CAH    HAD    .
 BK1      HAD    CAD    .      END
 BK1      N1     C2     .    ADD
 BK1      C4     C5     .    ADD
 BK1      CAD    CAE    .    ADD
 BK1      CAF    CAG    .    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
 BK1      N1     C2        double      1.337    0.020
 BK1      N1     C6        single      1.350    0.020
 BK1      C2     N3        single      1.337    0.020
 BK1      H2     C2        single      1.083    0.020
 BK1      N3     C4        double      1.355    0.020
 BK1      C4     NAX       single      1.337    0.020
 BK1      C4     C5        single      1.490    0.020
 BK1      CAR    C5        single      1.490    0.020
 BK1      C5     C6        double      1.490    0.020
 BK1      C6     NAC       single      1.355    0.020
 BK1      CAA    CAW       single      1.524    0.020
 BK1      HAA    CAA       single      1.059    0.020
 BK1      HAAA   CAA       single      1.059    0.020
 BK1      HAAB   CAA       single      1.059    0.020
 BK1      CAB    CAW       single      1.524    0.020
 BK1      HAB    CAB       single      1.059    0.020
 BK1      HABA   CAB       single      1.059    0.020
 BK1      HABB   CAB       single      1.059    0.020
 BK1      HNAC   NAC       single      1.010    0.020
 BK1      HNAA   NAC       single      1.010    0.020
 BK1      CAD    CAE       double      1.390    0.020
 BK1      CAD    CAH       single      1.390    0.020
 BK1      HAD    CAD       single      1.083    0.020
 BK1      CAE    CAJ       single      1.390    0.020
 BK1      HAE    CAE       single      1.083    0.020
 BK1      CAF    CAG       single      1.390    0.020
 BK1      CAF    CAI       double      1.390    0.020
 BK1      HAF    CAF       single      1.083    0.020
 BK1      CAG    CAQ       double      1.390    0.020
 BK1      HAG    CAG       single      1.083    0.020
 BK1      CAH    CAS       double      1.390    0.020
 BK1      HAH    CAH       single      1.083    0.020
 BK1      CAI    CAS       single      1.390    0.020
 BK1      HAI    CAI       single      1.083    0.020
 BK1      CAJ    CAT       double      1.390    0.020
 BK1      HAJ    CAJ       single      1.083    0.020
 BK1      CAL    CAR       single      1.510    0.020
 BK1      CAQ    CAL       single      1.511    0.020
 BK1      HAL    CAL       single      1.092    0.020
 BK1      HALA   CAL       single      1.092    0.020
 BK1      NAX    NAO       single      1.402    0.020
 BK1      NAO    CAR       double      1.350    0.020
 BK1      CAT    CAQ       single      1.490    0.020
 BK1      CAS    CAT       single      1.490    0.020
 BK1      CAW    NAX       single      1.485    0.020
 BK1      HAW    CAW       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
 BK1      HNAC   NAC    HNAA    120.000    3.000
 BK1      HNAC   NAC    C6      120.000    3.000
 BK1      HNAA   NAC    C6      120.000    3.000
 BK1      NAC    C6     N1      120.000    3.000
 BK1      NAC    C6     C5      120.000    3.000
 BK1      N1     C6     C5      120.000    3.000
 BK1      C6     N1     C2      120.000    3.000
 BK1      C6     C5     CAR     132.000    3.000
 BK1      C6     C5     C4      120.000    3.000
 BK1      CAR    C5     C4      108.000    3.000
 BK1      C5     CAR    NAO     108.000    3.000
 BK1      C5     CAR    CAL     126.000    3.000
 BK1      NAO    CAR    CAL     126.000    3.000
 BK1      CAR    NAO    NAX     108.000    3.000
 BK1      NAO    NAX    CAW     108.000    3.000
 BK1      NAO    NAX    C4      108.000    3.000
 BK1      CAW    NAX    C4      126.000    3.000
 BK1      NAX    CAW    HAW     109.470    3.000
 BK1      NAX    CAW    CAB     109.500    3.000
 BK1      NAX    CAW    CAA     109.500    3.000
 BK1      HAW    CAW    CAB     108.340    3.000
 BK1      HAW    CAW    CAA     108.340    3.000
 BK1      CAB    CAW    CAA     111.000    3.000
 BK1      CAW    CAB    HABB    109.470    3.000
 BK1      CAW    CAB    HABA    109.470    3.000
 BK1      CAW    CAB    HAB     109.470    3.000
 BK1      HABB   CAB    HABA    109.470    3.000
 BK1      HABB   CAB    HAB     109.470    3.000
 BK1      HABA   CAB    HAB     109.470    3.000
 BK1      CAW    CAA    HAAB    109.470    3.000
 BK1      CAW    CAA    HAAA    109.470    3.000
 BK1      CAW    CAA    HAA     109.470    3.000
 BK1      HAAB   CAA    HAAA    109.470    3.000
 BK1      HAAB   CAA    HAA     109.470    3.000
 BK1      HAAA   CAA    HAA     109.470    3.000
 BK1      NAX    C4     N3      132.000    3.000
 BK1      NAX    C4     C5      108.000    3.000
 BK1      N3     C4     C5      120.000    3.000
 BK1      C4     N3     C2      120.000    3.000
 BK1      N3     C2     H2      120.000    3.000
 BK1      N3     C2     N1      120.000    3.000
 BK1      H2     C2     N1      120.000    3.000
 BK1      CAR    CAL    HAL     109.470    3.000
 BK1      CAR    CAL    HALA    109.470    3.000
 BK1      CAR    CAL    CAQ     109.500    3.000
 BK1      HAL    CAL    HALA    107.900    3.000
 BK1      HAL    CAL    CAQ     109.470    3.000
 BK1      HALA   CAL    CAQ     109.470    3.000
 BK1      CAL    CAQ    CAG     120.000    3.000
 BK1      CAL    CAQ    CAT     120.000    3.000
 BK1      CAG    CAQ    CAT     120.000    3.000
 BK1      CAQ    CAG    HAG     120.000    3.000
 BK1      CAQ    CAG    CAF     120.000    3.000
 BK1      HAG    CAG    CAF     120.000    3.000
 BK1      CAQ    CAT    CAJ     120.000    3.000
 BK1      CAQ    CAT    CAS     120.000    3.000
 BK1      CAJ    CAT    CAS     120.000    3.000
 BK1      CAT    CAJ    HAJ     120.000    3.000
 BK1      CAT    CAJ    CAE     120.000    3.000
 BK1      HAJ    CAJ    CAE     120.000    3.000
 BK1      CAJ    CAE    HAE     120.000    3.000
 BK1      CAJ    CAE    CAD     120.000    3.000
 BK1      HAE    CAE    CAD     120.000    3.000
 BK1      CAT    CAS    CAI     120.000    3.000
 BK1      CAT    CAS    CAH     120.000    3.000
 BK1      CAI    CAS    CAH     120.000    3.000
 BK1      CAS    CAI    HAI     120.000    3.000
 BK1      CAS    CAI    CAF     120.000    3.000
 BK1      HAI    CAI    CAF     120.000    3.000
 BK1      CAI    CAF    HAF     120.000    3.000
 BK1      CAI    CAF    CAG     120.000    3.000
 BK1      HAF    CAF    CAG     120.000    3.000
 BK1      CAS    CAH    HAH     120.000    3.000
 BK1      CAS    CAH    CAD     120.000    3.000
 BK1      HAH    CAH    CAD     120.000    3.000
 BK1      CAH    CAD    HAD     120.000    3.000
 BK1      CAH    CAD    CAE     120.000    3.000
 BK1      HAD    CAD    CAE     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
 BK1      CONST_1  HNAA   NAC    C6     C5       173.949    0.000   0
 BK1      CONST_2  NAC    C6     N1     C2       180.000    0.000   0
 BK1      CONST_3  C6     N1     C2     N3         0.000    0.000   0
 BK1      CONST_4  NAC    C6     C5     CAR        0.000    0.000   0
 BK1      CONST_5  C6     C5     CAR    CAL        0.000    0.000   0
 BK1      CONST_6  C5     CAR    NAO    NAX        0.000    0.000   0
 BK1      CONST_7  CAR    NAO    NAX    C4         0.000    0.000   0
 BK1      var_1    NAO    NAX    CAW    CAA      -60.023   20.000   1
 BK1      var_2    NAX    CAW    CAB    HAB     -179.959   20.000   3
 BK1      var_3    NAX    CAW    CAA    HAA     -179.971   20.000   3
 BK1      CONST_8  NAO    NAX    C4     N3       180.000    0.000   0
 BK1      CONST_9  NAX    C4     C5     C6       180.000    0.000   0
 BK1      CONST_10 NAX    C4     N3     C2       180.000    0.000   0
 BK1      CONST_11 C4     N3     C2     N1         0.000    0.000   0
 BK1      var_4    C5     CAR    CAL    CAQ       94.987   20.000   2
 BK1      var_5    CAR    CAL    CAQ    CAT       83.966   20.000   2
 BK1      CONST_12 CAL    CAQ    CAG    CAF      180.000    0.000   0
 BK1      CONST_13 CAL    CAQ    CAT    CAS      180.000    0.000   0
 BK1      CONST_14 CAQ    CAT    CAJ    CAE      180.000    0.000   0
 BK1      CONST_15 CAT    CAJ    CAE    CAD        0.000    0.000   0
 BK1      CONST_16 CAQ    CAT    CAS    CAH      180.000    0.000   0
 BK1      CONST_17 CAT    CAS    CAI    CAF        0.000    0.000   0
 BK1      CONST_18 CAS    CAI    CAF    CAG        0.000    0.000   0
 BK1      CONST_19 CAI    CAF    CAG    CAQ        0.000    0.000   0
 BK1      CONST_20 CAT    CAS    CAH    CAD        0.000    0.000   0
 BK1      CONST_21 CAS    CAH    CAD    CAE        0.000    0.000   0
 BK1      CONST_22 CAH    CAD    CAE    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
 BK1      chir_01  CAW    CAA    CAB    NAX       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
 BK1      plan-1    N1        0.020
 BK1      plan-1    C2        0.020
 BK1      plan-1    C6        0.020
 BK1      plan-1    N3        0.020
 BK1      plan-1    H2        0.020
 BK1      plan-1    C4        0.020
 BK1      plan-1    C5        0.020
 BK1      plan-1    NAX       0.020
 BK1      plan-1    NAO       0.020
 BK1      plan-1    CAR       0.020
 BK1      plan-1    NAC       0.020
 BK1      plan-1    CAL       0.020
 BK1      plan-1    CAW       0.020
 BK1      plan-1    HNAC      0.020
 BK1      plan-1    HNAA      0.020
 BK1      plan-2    NAC       0.020
 BK1      plan-2    C6        0.020
 BK1      plan-2    HNAC      0.020
 BK1      plan-2    HNAA      0.020
 BK1      plan-3    CAD       0.020
 BK1      plan-3    CAE       0.020
 BK1      plan-3    CAH       0.020
 BK1      plan-3    HAD       0.020
 BK1      plan-3    CAJ       0.020
 BK1      plan-3    HAE       0.020
 BK1      plan-3    CAS       0.020
 BK1      plan-3    HAH       0.020
 BK1      plan-3    CAT       0.020
 BK1      plan-3    HAJ       0.020
 BK1      plan-3    CAI       0.020
 BK1      plan-3    CAQ       0.020
 BK1      plan-3    CAF       0.020
 BK1      plan-3    CAG       0.020
 BK1      plan-3    HAF       0.020
 BK1      plan-3    HAG       0.020
 BK1      plan-3    HAI       0.020
 BK1      plan-3    CAL       0.020
# ------------------------------------------------------
