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
WH6      WH6 '"2-[(1R)-2-carboxy-1-(naphthalen-1-y' non-polymer        45  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WH6
#
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
 WH6           OAC    O    O         0.000      0.000    0.000    0.000
 WH6           CAW    C    CR5       0.000     -1.201   -0.166   -0.068
 WH6           CBA    C    CR56      0.000     -2.038    0.056   -1.269
 WH6           CAO    C    CR16      0.000     -1.775    0.476   -2.562
 WH6           HAO    H    H         0.000     -0.762    0.715   -2.859
 WH6           CAK    C    CR16      0.000     -2.812    0.591   -3.475
 WH6           HAK    H    H         0.000     -2.606    0.920   -4.486
 WH6           CAU    C    CR6       0.000     -4.119    0.283   -3.097
 WH6           CAT    C    C         0.000     -5.219    0.408   -4.078
 WH6           OAB    O    OC       -0.500     -6.391    0.133   -3.741
 WH6           OAF    O    OC       -0.500     -4.976    0.788   -5.245
 WH6           CAP    C    CR16      0.000     -4.392   -0.141   -1.793
 WH6           HAP    H    H         0.000     -5.407   -0.379   -1.499
 WH6           CBB    C    CR56      0.000     -3.358   -0.256   -0.881
 WH6           CAX    C    CR5       0.000     -3.277   -0.662    0.538
 WH6           OAD    O    O         0.000     -4.213   -1.005    1.232
 WH6           N1     N    NR5       0.000     -1.994   -0.586    0.935
 WH6           CBC    C    CH1       0.000     -1.522   -0.912    2.282
 WH6           HBC    H    H         0.000     -2.373   -1.223    2.904
 WH6           CAQ    C    CH2       0.000     -0.505   -2.053    2.205
 WH6           HAQ    H    H         0.000     -0.088   -2.236    3.198
 WH6           HAQA   H    H         0.000      0.298   -1.778    1.519
 WH6           CAS    C    C         0.000     -1.188   -3.301    1.708
 WH6           OAA    O    OC       -0.500     -0.534   -4.359    1.571
 WH6           OAE    O    OC       -0.500     -2.409   -3.280    1.435
 WH6           CAR    C    CH2       0.000     -0.860    0.319    2.903
 WH6           HAR    H    H         0.000     -0.070    0.680    2.242
 WH6           HARA   H    H         0.000     -0.429    0.052    3.871
 WH6           CAV    C    CR6       0.000     -1.892    1.402    3.093
 WH6           CAZ    C    CR66      0.000     -2.693    1.420    4.247
 WH6           CAJ    C    CR16      0.000     -2.055    2.365    2.145
 WH6           HAJ    H    H         0.000     -1.441    2.344    1.253
 WH6           CAI    C    CR16      0.000     -2.999    3.378    2.305
 WH6           HAI    H    H         0.000     -3.106    4.134    1.538
 WH6           CAM    C    CR16      0.000     -3.789    3.430    3.412
 WH6           HAM    H    H         0.000     -4.519    4.222    3.523
 WH6           CAY    C    CR66      0.000     -3.654    2.449    4.411
 WH6           CAL    C    CR16      0.000     -4.452    2.470    5.567
 WH6           HAL    H    H         0.000     -5.191    3.249    5.704
 WH6           CAG    C    CR16      0.000     -4.292    1.504    6.512
 WH6           HAG    H    H         0.000     -4.908    1.523    7.403
 WH6           CAH    C    CR16      0.000     -3.348    0.492    6.352
 WH6           HAH    H    H         0.000     -3.242   -0.264    7.119
 WH6           CAN    C    CR16      0.000     -2.557    0.440    5.245
 WH6           HAN    H    H         0.000     -1.826   -0.352    5.135
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
 WH6      OAC    n/a    CAW    START
 WH6      CAW    OAC    N1     .
 WH6      CBA    CAW    CBB    .
 WH6      CAO    CBA    CAK    .
 WH6      HAO    CAO    .      .
 WH6      CAK    CAO    CAU    .
 WH6      HAK    CAK    .      .
 WH6      CAU    CAK    CAP    .
 WH6      CAT    CAU    OAF    .
 WH6      OAB    CAT    .      .
 WH6      OAF    CAT    .      .
 WH6      CAP    CAU    HAP    .
 WH6      HAP    CAP    .      .
 WH6      CBB    CBA    CAX    .
 WH6      CAX    CBB    OAD    .
 WH6      OAD    CAX    .      .
 WH6      N1     CAW    CBC    .
 WH6      CBC    N1     CAR    .
 WH6      HBC    CBC    .      .
 WH6      CAQ    CBC    CAS    .
 WH6      HAQ    CAQ    .      .
 WH6      HAQA   CAQ    .      .
 WH6      CAS    CAQ    OAE    .
 WH6      OAA    CAS    .      .
 WH6      OAE    CAS    .      .
 WH6      CAR    CBC    CAV    .
 WH6      HAR    CAR    .      .
 WH6      HARA   CAR    .      .
 WH6      CAV    CAR    CAJ    .
 WH6      CAZ    CAV    .      .
 WH6      CAJ    CAV    CAI    .
 WH6      HAJ    CAJ    .      .
 WH6      CAI    CAJ    CAM    .
 WH6      HAI    CAI    .      .
 WH6      CAM    CAI    CAY    .
 WH6      HAM    CAM    .      .
 WH6      CAY    CAM    CAL    .
 WH6      CAL    CAY    CAG    .
 WH6      HAL    CAL    .      .
 WH6      CAG    CAL    CAH    .
 WH6      HAG    CAG    .      .
 WH6      CAH    CAG    CAN    .
 WH6      HAH    CAH    .      .
 WH6      CAN    CAH    HAN    .
 WH6      HAN    CAN    .      END
 WH6      CAZ    CAN    .    ADD
 WH6      CAZ    CAY    .    ADD
 WH6      N1     CAX    .    ADD
 WH6      CBB    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
 WH6      CAZ    CAN       double      1.390    0.020
 WH6      CAZ    CAY       single      1.490    0.020
 WH6      CAZ    CAV       single      1.490    0.020
 WH6      CAN    CAH       single      1.390    0.020
 WH6      HAN    CAN       single      1.083    0.020
 WH6      CAH    CAG       double      1.390    0.020
 WH6      HAH    CAH       single      1.083    0.020
 WH6      CAG    CAL       single      1.390    0.020
 WH6      HAG    CAG       single      1.083    0.020
 WH6      CAL    CAY       double      1.390    0.020
 WH6      HAL    CAL       single      1.083    0.020
 WH6      CAY    CAM       single      1.390    0.020
 WH6      CAM    CAI       double      1.390    0.020
 WH6      HAM    CAM       single      1.083    0.020
 WH6      CAI    CAJ       single      1.390    0.020
 WH6      HAI    CAI       single      1.083    0.020
 WH6      CAJ    CAV       double      1.390    0.020
 WH6      HAJ    CAJ       single      1.083    0.020
 WH6      CAV    CAR       single      1.511    0.020
 WH6      CAR    CBC       single      1.524    0.020
 WH6      HAR    CAR       single      1.092    0.020
 WH6      HARA   CAR       single      1.092    0.020
 WH6      CAQ    CBC       single      1.524    0.020
 WH6      CBC    N1        single      1.485    0.020
 WH6      HBC    CBC       single      1.099    0.020
 WH6      CAS    CAQ       single      1.510    0.020
 WH6      HAQ    CAQ       single      1.092    0.020
 WH6      HAQA   CAQ       single      1.092    0.020
 WH6      OAE    CAS       deloc       1.250    0.020
 WH6      OAA    CAS       deloc       1.250    0.020
 WH6      N1     CAX       single      1.337    0.020
 WH6      N1     CAW       single      1.337    0.020
 WH6      OAD    CAX       double      1.285    0.020
 WH6      CAX    CBB       single      1.490    0.020
 WH6      CBB    CAP       double      1.390    0.020
 WH6      CBB    CBA       single      1.490    0.020
 WH6      CAP    CAU       single      1.390    0.020
 WH6      HAP    CAP       single      1.083    0.020
 WH6      CAT    CAU       single      1.500    0.020
 WH6      CAU    CAK       double      1.390    0.020
 WH6      OAF    CAT       deloc       1.250    0.020
 WH6      OAB    CAT       deloc       1.250    0.020
 WH6      CAK    CAO       single      1.390    0.020
 WH6      HAK    CAK       single      1.083    0.020
 WH6      CAO    CBA       double      1.390    0.020
 WH6      HAO    CAO       single      1.083    0.020
 WH6      CBA    CAW       single      1.490    0.020
 WH6      CAW    OAC       double      1.285    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
 WH6      OAC    CAW    CBA     108.000    3.000
 WH6      OAC    CAW    N1      108.000    3.000
 WH6      CBA    CAW    N1      108.000    3.000
 WH6      CAW    CBA    CAO     126.000    3.000
 WH6      CAW    CBA    CBB     108.000    3.000
 WH6      CAO    CBA    CBB     120.000    3.000
 WH6      CBA    CAO    HAO     120.000    3.000
 WH6      CBA    CAO    CAK     120.000    3.000
 WH6      HAO    CAO    CAK     120.000    3.000
 WH6      CAO    CAK    HAK     120.000    3.000
 WH6      CAO    CAK    CAU     120.000    3.000
 WH6      HAK    CAK    CAU     120.000    3.000
 WH6      CAK    CAU    CAT     120.000    3.000
 WH6      CAK    CAU    CAP     120.000    3.000
 WH6      CAT    CAU    CAP     120.000    3.000
 WH6      CAU    CAT    OAB     120.000    3.000
 WH6      CAU    CAT    OAF     120.000    3.000
 WH6      OAB    CAT    OAF     123.000    3.000
 WH6      CAU    CAP    HAP     120.000    3.000
 WH6      CAU    CAP    CBB     120.000    3.000
 WH6      HAP    CAP    CBB     120.000    3.000
 WH6      CBA    CBB    CAX     108.000    3.000
 WH6      CBA    CBB    CAP     120.000    3.000
 WH6      CAX    CBB    CAP     126.000    3.000
 WH6      CBB    CAX    OAD     108.000    3.000
 WH6      CBB    CAX    N1      108.000    3.000
 WH6      OAD    CAX    N1      108.000    3.000
 WH6      CAW    N1     CBC     126.000    3.000
 WH6      CAW    N1     CAX     108.000    3.000
 WH6      CBC    N1     CAX     126.000    3.000
 WH6      N1     CBC    HBC     109.470    3.000
 WH6      N1     CBC    CAQ     109.470    3.000
 WH6      N1     CBC    CAR     109.470    3.000
 WH6      HBC    CBC    CAQ     108.340    3.000
 WH6      HBC    CBC    CAR     108.340    3.000
 WH6      CAQ    CBC    CAR     109.470    3.000
 WH6      CBC    CAQ    HAQ     109.470    3.000
 WH6      CBC    CAQ    HAQA    109.470    3.000
 WH6      CBC    CAQ    CAS     109.470    3.000
 WH6      HAQ    CAQ    HAQA    107.900    3.000
 WH6      HAQ    CAQ    CAS     109.470    3.000
 WH6      HAQA   CAQ    CAS     109.470    3.000
 WH6      CAQ    CAS    OAA     118.500    3.000
 WH6      CAQ    CAS    OAE     118.500    3.000
 WH6      OAA    CAS    OAE     123.000    3.000
 WH6      CBC    CAR    HAR     109.470    3.000
 WH6      CBC    CAR    HARA    109.470    3.000
 WH6      CBC    CAR    CAV     109.470    3.000
 WH6      HAR    CAR    HARA    107.900    3.000
 WH6      HAR    CAR    CAV     109.470    3.000
 WH6      HARA   CAR    CAV     109.470    3.000
 WH6      CAR    CAV    CAZ     120.000    3.000
 WH6      CAR    CAV    CAJ     120.000    3.000
 WH6      CAZ    CAV    CAJ     120.000    3.000
 WH6      CAV    CAZ    CAN     120.000    3.000
 WH6      CAV    CAZ    CAY     120.000    3.000
 WH6      CAN    CAZ    CAY     120.000    3.000
 WH6      CAV    CAJ    HAJ     120.000    3.000
 WH6      CAV    CAJ    CAI     120.000    3.000
 WH6      HAJ    CAJ    CAI     120.000    3.000
 WH6      CAJ    CAI    HAI     120.000    3.000
 WH6      CAJ    CAI    CAM     120.000    3.000
 WH6      HAI    CAI    CAM     120.000    3.000
 WH6      CAI    CAM    HAM     120.000    3.000
 WH6      CAI    CAM    CAY     120.000    3.000
 WH6      HAM    CAM    CAY     120.000    3.000
 WH6      CAM    CAY    CAL     120.000    3.000
 WH6      CAM    CAY    CAZ     120.000    3.000
 WH6      CAL    CAY    CAZ     120.000    3.000
 WH6      CAY    CAL    HAL     120.000    3.000
 WH6      CAY    CAL    CAG     120.000    3.000
 WH6      HAL    CAL    CAG     120.000    3.000
 WH6      CAL    CAG    HAG     120.000    3.000
 WH6      CAL    CAG    CAH     120.000    3.000
 WH6      HAG    CAG    CAH     120.000    3.000
 WH6      CAG    CAH    HAH     120.000    3.000
 WH6      CAG    CAH    CAN     120.000    3.000
 WH6      HAH    CAH    CAN     120.000    3.000
 WH6      CAH    CAN    HAN     120.000    3.000
 WH6      CAH    CAN    CAZ     120.000    3.000
 WH6      HAN    CAN    CAZ     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
 WH6      CONST_1  OAC    CAW    CBA    CBB      180.000    0.000   0
 WH6      CONST_2  CAW    CBA    CAO    CAK      180.000    0.000   0
 WH6      CONST_3  CBA    CAO    CAK    CAU        0.000    0.000   0
 WH6      CONST_4  CAO    CAK    CAU    CAP        0.000    0.000   0
 WH6      var_1    CAK    CAU    CAT    OAF        0.059   20.000   1
 WH6      CONST_5  CAK    CAU    CAP    CBB        0.000    0.000   0
 WH6      CONST_6  CAW    CBA    CBB    CAX        0.000    0.000   0
 WH6      CONST_7  CBA    CBB    CAP    CAU        0.000    0.000   0
 WH6      CONST_8  CBA    CBB    CAX    OAD      180.000    0.000   0
 WH6      CONST_9  OAC    CAW    N1     CBC        0.000    0.000   0
 WH6      CONST_10 CAW    N1     CAX    CBB        0.000    0.000   0
 WH6      var_2    CAW    N1     CBC    CAR       59.707   20.000   1
 WH6      var_3    N1     CBC    CAQ    CAS      -64.950   20.000   3
 WH6      var_4    CBC    CAQ    CAS    OAE       -0.055   20.000   3
 WH6      var_5    N1     CBC    CAR    CAV       64.967   20.000   3
 WH6      var_6    CBC    CAR    CAV    CAJ      -94.780   20.000   2
 WH6      CONST_11 CAR    CAV    CAZ    CAN        0.000    0.000   0
 WH6      CONST_12 CAV    CAZ    CAN    CAH      180.000    0.000   0
 WH6      CONST_13 CAV    CAZ    CAY    CAM        0.000    0.000   0
 WH6      CONST_14 CAR    CAV    CAJ    CAI      180.000    0.000   0
 WH6      CONST_15 CAV    CAJ    CAI    CAM        0.000    0.000   0
 WH6      CONST_16 CAJ    CAI    CAM    CAY        0.000    0.000   0
 WH6      CONST_17 CAI    CAM    CAY    CAL      180.000    0.000   0
 WH6      CONST_18 CAM    CAY    CAL    CAG      180.000    0.000   0
 WH6      CONST_19 CAY    CAL    CAG    CAH        0.000    0.000   0
 WH6      CONST_20 CAL    CAG    CAH    CAN        0.000    0.000   0
 WH6      CONST_21 CAG    CAH    CAN    CAZ        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
 WH6      chir_01  CBC    CAR    CAQ    N1        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
 WH6      plan-1    CAZ       0.020
 WH6      plan-1    CAN       0.020
 WH6      plan-1    CAY       0.020
 WH6      plan-1    CAV       0.020
 WH6      plan-1    CAM       0.020
 WH6      plan-1    CAI       0.020
 WH6      plan-1    CAJ       0.020
 WH6      plan-1    CAH       0.020
 WH6      plan-1    HAN       0.020
 WH6      plan-1    CAG       0.020
 WH6      plan-1    CAL       0.020
 WH6      plan-1    HAH       0.020
 WH6      plan-1    HAG       0.020
 WH6      plan-1    HAL       0.020
 WH6      plan-1    HAM       0.020
 WH6      plan-1    HAI       0.020
 WH6      plan-1    HAJ       0.020
 WH6      plan-1    CAR       0.020
 WH6      plan-2    CAS       0.020
 WH6      plan-2    CAQ       0.020
 WH6      plan-2    OAE       0.020
 WH6      plan-2    OAA       0.020
 WH6      plan-3    N1        0.020
 WH6      plan-3    CBC       0.020
 WH6      plan-3    CAX       0.020
 WH6      plan-3    CAW       0.020
 WH6      plan-3    OAD       0.020
 WH6      plan-3    CBB       0.020
 WH6      plan-3    CAP       0.020
 WH6      plan-3    CBA       0.020
 WH6      plan-3    CAU       0.020
 WH6      plan-3    CAK       0.020
 WH6      plan-3    CAO       0.020
 WH6      plan-3    HAP       0.020
 WH6      plan-3    CAT       0.020
 WH6      plan-3    HAK       0.020
 WH6      plan-3    HAO       0.020
 WH6      plan-3    OAC       0.020
 WH6      plan-4    CAT       0.020
 WH6      plan-4    CAU       0.020
 WH6      plan-4    OAF       0.020
 WH6      plan-4    OAB       0.020
# ------------------------------------------------------
