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
NNL      NNL 'N-[2-(4-chlorophenyl)ethyl]-6-methyl' non-polymer        34  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NNL
#
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
 NNL           CLAB   CL   CL        0.000      0.000    0.000    0.000
 NNL           CAO    C    CR6       0.000     -1.660   -0.508    0.000
 NNL           CAC    C    CR16      0.000     -2.321   -0.711    1.198
 NNL           HAC    H    H         0.000     -1.804   -0.553    2.136
 NNL           CAD    C    CR16      0.000     -2.321   -0.711   -1.198
 NNL           HAD    H    H         0.000     -1.804   -0.552   -2.136
 NNL           CAF    C    CR16      0.000     -3.643   -1.116   -1.197
 NNL           HAF    H    H         0.000     -4.161   -1.275   -2.135
 NNL           CAQ    C    CR6       0.000     -4.304   -1.317    0.000
 NNL           CAE    C    CR16      0.000     -3.643   -1.115    1.197
 NNL           HAE    H    H         0.000     -4.161   -1.273    2.135
 NNL           CAJ    C    CH2       0.000     -5.745   -1.759    0.000
 NNL           HAJ    H    H         0.000     -5.941   -2.358    0.891
 NNL           HAJA   H    H         0.000     -5.941   -2.358   -0.891
 NNL           CAI    C    CH2       0.000     -6.655   -0.529    0.000
 NNL           HAI    H    H         0.000     -6.457    0.070   -0.891
 NNL           HAIA   H    H         0.000     -6.457    0.070    0.891
 NNL           NAN    N    NH1       0.000     -8.056   -0.958    0.000
 NNL           HNAN   H    H         0.000     -8.283   -1.943    0.001
 NNL           CAR    C    CR6       0.000     -9.072   -0.012   -0.001
 NNL           CAH    C    CR16      0.000     -8.777    1.337   -0.001
 NNL           HAH    H    H         0.000     -7.746    1.666   -0.002
 NNL           CAS    C    CR56      0.000    -10.429   -0.411    0.000
 NNL           NAL    N    NRD5      0.000    -11.039   -1.584    0.001
 NNL           NAK    N    NRD5      0.000    -12.313   -1.399    0.000
 NNL           NAT    N    NR56      0.000    -11.410    0.549    0.000
 NNL           CAG    C    CR15      0.000    -12.584   -0.117    0.000
 NNL           HAG    H    H         0.000    -13.571    0.327    0.000
 NNL           NAM    N    NRD6      0.000    -11.065    1.902    0.000
 NNL           CAP    C    CR6       0.000     -9.812    2.277    0.000
 NNL           CAA    C    CH3       0.000     -9.478    3.746    0.000
 NNL           HAAB   H    H         0.000    -10.242    4.282    0.500
 NNL           HAAA   H    H         0.000     -8.556    3.899    0.499
 NNL           HAA    H    H         0.000     -9.400    4.091   -0.998
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
 NNL      CLAB   n/a    CAO    START
 NNL      CAO    CLAB   CAD    .
 NNL      CAC    CAO    HAC    .
 NNL      HAC    CAC    .      .
 NNL      CAD    CAO    CAF    .
 NNL      HAD    CAD    .      .
 NNL      CAF    CAD    CAQ    .
 NNL      HAF    CAF    .      .
 NNL      CAQ    CAF    CAJ    .
 NNL      CAE    CAQ    HAE    .
 NNL      HAE    CAE    .      .
 NNL      CAJ    CAQ    CAI    .
 NNL      HAJ    CAJ    .      .
 NNL      HAJA   CAJ    .      .
 NNL      CAI    CAJ    NAN    .
 NNL      HAI    CAI    .      .
 NNL      HAIA   CAI    .      .
 NNL      NAN    CAI    CAR    .
 NNL      HNAN   NAN    .      .
 NNL      CAR    NAN    CAS    .
 NNL      CAH    CAR    HAH    .
 NNL      HAH    CAH    .      .
 NNL      CAS    CAR    NAT    .
 NNL      NAL    CAS    NAK    .
 NNL      NAK    NAL    .      .
 NNL      NAT    CAS    NAM    .
 NNL      CAG    NAT    HAG    .
 NNL      HAG    CAG    .      .
 NNL      NAM    NAT    CAP    .
 NNL      CAP    NAM    CAA    .
 NNL      CAA    CAP    HAA    .
 NNL      HAAB   CAA    .      .
 NNL      HAAA   CAA    .      .
 NNL      HAA    CAA    .      END
 NNL      CAC    CAE    .    ADD
 NNL      CAG    NAK    .    ADD
 NNL      CAH    CAP    .    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
 NNL      CAA    CAP       single      1.506    0.020
 NNL      CAO    CLAB      single      1.795    0.020
 NNL      CAC    CAE       double      1.390    0.020
 NNL      CAC    CAO       single      1.390    0.020
 NNL      CAF    CAD       single      1.390    0.020
 NNL      CAD    CAO       double      1.390    0.020
 NNL      CAE    CAQ       single      1.390    0.020
 NNL      CAQ    CAF       double      1.390    0.020
 NNL      CAG    NAK       double      1.350    0.020
 NNL      CAG    NAT       single      1.337    0.020
 NNL      CAH    CAP       single      1.390    0.020
 NNL      CAH    CAR       double      1.390    0.020
 NNL      CAI    CAJ       single      1.524    0.020
 NNL      NAN    CAI       single      1.450    0.020
 NNL      CAJ    CAQ       single      1.511    0.020
 NNL      NAK    NAL       single      1.404    0.020
 NNL      NAL    CAS       double      1.350    0.020
 NNL      CAP    NAM       double      1.350    0.020
 NNL      NAM    NAT       single      1.400    0.020
 NNL      CAR    NAN       single      1.350    0.020
 NNL      CAS    CAR       single      1.490    0.020
 NNL      NAT    CAS       single      1.337    0.020
 NNL      HAA    CAA       single      1.059    0.020
 NNL      HAAA   CAA       single      1.059    0.020
 NNL      HAAB   CAA       single      1.059    0.020
 NNL      HAC    CAC       single      1.083    0.020
 NNL      HAD    CAD       single      1.083    0.020
 NNL      HAE    CAE       single      1.083    0.020
 NNL      HAF    CAF       single      1.083    0.020
 NNL      HAG    CAG       single      1.083    0.020
 NNL      HAH    CAH       single      1.083    0.020
 NNL      HAI    CAI       single      1.092    0.020
 NNL      HAIA   CAI       single      1.092    0.020
 NNL      HAJ    CAJ       single      1.092    0.020
 NNL      HAJA   CAJ       single      1.092    0.020
 NNL      HNAN   NAN       single      1.010    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
 NNL      CLAB   CAO    CAC     120.000    3.000
 NNL      CLAB   CAO    CAD     120.000    3.000
 NNL      CAC    CAO    CAD     120.000    3.000
 NNL      CAO    CAC    HAC     120.000    3.000
 NNL      CAO    CAC    CAE     120.000    3.000
 NNL      HAC    CAC    CAE     120.000    3.000
 NNL      CAO    CAD    HAD     120.000    3.000
 NNL      CAO    CAD    CAF     120.000    3.000
 NNL      HAD    CAD    CAF     120.000    3.000
 NNL      CAD    CAF    HAF     120.000    3.000
 NNL      CAD    CAF    CAQ     120.000    3.000
 NNL      HAF    CAF    CAQ     120.000    3.000
 NNL      CAF    CAQ    CAE     120.000    3.000
 NNL      CAF    CAQ    CAJ     120.000    3.000
 NNL      CAE    CAQ    CAJ     120.000    3.000
 NNL      CAQ    CAE    HAE     120.000    3.000
 NNL      CAQ    CAE    CAC     120.000    3.000
 NNL      HAE    CAE    CAC     120.000    3.000
 NNL      CAQ    CAJ    HAJ     109.470    3.000
 NNL      CAQ    CAJ    HAJA    109.470    3.000
 NNL      CAQ    CAJ    CAI     109.470    3.000
 NNL      HAJ    CAJ    HAJA    107.900    3.000
 NNL      HAJ    CAJ    CAI     109.470    3.000
 NNL      HAJA   CAJ    CAI     109.470    3.000
 NNL      CAJ    CAI    HAI     109.470    3.000
 NNL      CAJ    CAI    HAIA    109.470    3.000
 NNL      CAJ    CAI    NAN     112.000    3.000
 NNL      HAI    CAI    HAIA    107.900    3.000
 NNL      HAI    CAI    NAN     109.470    3.000
 NNL      HAIA   CAI    NAN     109.470    3.000
 NNL      CAI    NAN    HNAN    118.500    3.000
 NNL      CAI    NAN    CAR     120.000    3.000
 NNL      HNAN   NAN    CAR     120.000    3.000
 NNL      NAN    CAR    CAH     120.000    3.000
 NNL      NAN    CAR    CAS     120.000    3.000
 NNL      CAH    CAR    CAS     120.000    3.000
 NNL      CAR    CAH    HAH     120.000    3.000
 NNL      CAR    CAH    CAP     120.000    3.000
 NNL      HAH    CAH    CAP     120.000    3.000
 NNL      CAR    CAS    NAL     132.000    3.000
 NNL      CAR    CAS    NAT     120.000    3.000
 NNL      NAL    CAS    NAT     108.000    3.000
 NNL      CAS    NAL    NAK     108.000    3.000
 NNL      NAL    NAK    CAG     108.000    3.000
 NNL      CAS    NAT    CAG     108.000    3.000
 NNL      CAS    NAT    NAM     120.000    3.000
 NNL      CAG    NAT    NAM     120.000    3.000
 NNL      NAT    CAG    HAG     108.000    3.000
 NNL      NAT    CAG    NAK     108.000    3.000
 NNL      HAG    CAG    NAK     126.000    3.000
 NNL      NAT    NAM    CAP     120.000    3.000
 NNL      NAM    CAP    CAA     120.000    3.000
 NNL      NAM    CAP    CAH     120.000    3.000
 NNL      CAA    CAP    CAH     120.000    3.000
 NNL      CAP    CAA    HAAB    109.470    3.000
 NNL      CAP    CAA    HAAA    109.470    3.000
 NNL      CAP    CAA    HAA     109.470    3.000
 NNL      HAAB   CAA    HAAA    109.470    3.000
 NNL      HAAB   CAA    HAA     109.470    3.000
 NNL      HAAA   CAA    HAA     109.470    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
 NNL      CONST_1  CLAB   CAO    CAC    CAE      180.000    0.000   0
 NNL      CONST_2  CAO    CAC    CAE    CAQ        0.000    0.000   0
 NNL      CONST_3  CLAB   CAO    CAD    CAF      180.000    0.000   0
 NNL      CONST_4  CAO    CAD    CAF    CAQ        0.000    0.000   0
 NNL      CONST_5  CAD    CAF    CAQ    CAJ      180.000    0.000   0
 NNL      CONST_6  CAF    CAQ    CAE    CAC        0.000    0.000   0
 NNL      var_1    CAF    CAQ    CAJ    CAI      -90.045   20.000   2
 NNL      var_2    CAQ    CAJ    CAI    NAN      180.000   20.000   3
 NNL      var_3    CAJ    CAI    NAN    CAR     -179.952   20.000   3
 NNL      var_4    CAI    NAN    CAR    CAS     -179.952   20.000   1
 NNL      CONST_7  NAN    CAR    CAH    CAP      180.000    0.000   0
 NNL      CONST_8  CAR    CAH    CAP    NAM        0.000    0.000   0
 NNL      CONST_9  NAN    CAR    CAS    NAT      180.000    0.000   0
 NNL      CONST_10 CAR    CAS    NAL    NAK      180.000    0.000   0
 NNL      CONST_11 CAS    NAL    NAK    CAG        0.000    0.000   0
 NNL      CONST_12 CAR    CAS    NAT    NAM        0.000    0.000   0
 NNL      CONST_13 CAS    NAT    CAG    NAK        0.000    0.000   0
 NNL      CONST_14 NAT    CAG    NAK    NAL        0.000    0.000   0
 NNL      CONST_15 CAS    NAT    NAM    CAP        0.000    0.000   0
 NNL      CONST_16 NAT    NAM    CAP    CAA      180.000    0.000   0
 NNL      var_5    NAM    CAP    CAA    HAA      -89.965   20.000   1
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
 NNL      plan-1    CAC       0.020
 NNL      plan-1    CAE       0.020
 NNL      plan-1    CAO       0.020
 NNL      plan-1    HAC       0.020
 NNL      plan-1    CAD       0.020
 NNL      plan-1    CAF       0.020
 NNL      plan-1    CAQ       0.020
 NNL      plan-1    HAD       0.020
 NNL      plan-1    HAE       0.020
 NNL      plan-1    HAF       0.020
 NNL      plan-1    CLAB      0.020
 NNL      plan-1    CAJ       0.020
 NNL      plan-2    CAG       0.020
 NNL      plan-2    NAK       0.020
 NNL      plan-2    NAT       0.020
 NNL      plan-2    HAG       0.020
 NNL      plan-2    NAL       0.020
 NNL      plan-2    CAS       0.020
 NNL      plan-2    CAR       0.020
 NNL      plan-2    NAM       0.020
 NNL      plan-2    CAH       0.020
 NNL      plan-2    CAP       0.020
 NNL      plan-2    HAH       0.020
 NNL      plan-2    CAA       0.020
 NNL      plan-2    NAN       0.020
 NNL      plan-2    HNAN      0.020
 NNL      plan-3    NAN       0.020
 NNL      plan-3    CAI       0.020
 NNL      plan-3    CAR       0.020
 NNL      plan-3    HNAN      0.020
# ------------------------------------------------------
