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
ZZH      ZZH '(2S)-2-(4-benzylphenoxy)-3-phenylpro' non-polymer        44  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZZH
#
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
 ZZH           OAA    O    OC       -0.500      0.000    0.000    0.000
 ZZH           CAT    C    C         0.000     -0.698   -0.507    0.906
 ZZH           OAB    O    OC       -0.500     -0.212   -0.681    2.046
 ZZH           CAY    C    CH1       0.000     -2.123   -0.906    0.626
 ZZH           HAY    H    H         0.000     -2.790   -0.416    1.349
 ZZH           CAR    C    CH2       0.000     -2.260   -2.425    0.753
 ZZH           HAR    H    H         0.000     -1.904   -2.742    1.735
 ZZH           HARA   H    H         0.000     -1.664   -2.910   -0.023
 ZZH           CAW    C    CR6       0.000     -3.708   -2.813    0.593
 ZZH           CAL    C    CR16      0.000     -4.532   -2.880    1.702
 ZZH           HAL    H    H         0.000     -4.138   -2.654    2.684
 ZZH           CAH    C    CR16      0.000     -5.860   -3.236    1.555
 ZZH           HAH    H    H         0.000     -6.505   -3.288    2.423
 ZZH           CAD    C    CR16      0.000     -6.364   -3.527    0.301
 ZZH           HAD    H    H         0.000     -7.404   -3.807    0.186
 ZZH           CAG    C    CR16      0.000     -5.540   -3.460   -0.807
 ZZH           HAG    H    H         0.000     -5.934   -3.686   -1.790
 ZZH           CAK    C    CR16      0.000     -4.212   -3.104   -0.661
 ZZH           HAK    H    H         0.000     -3.567   -3.053   -1.529
 ZZH           OAS    O    O2        0.000     -2.479   -0.505   -0.698
 ZZH           CAX    C    CR6       0.000     -2.907    0.775   -0.860
 ZZH           CAO    C    CR16      0.000     -2.882    1.657    0.210
 ZZH           HAO    H    H         0.000     -2.521    1.326    1.176
 ZZH           CAM    C    CR16      0.000     -3.317    2.957    0.042
 ZZH           HAM    H    H         0.000     -3.298    3.646    0.878
 ZZH           CAV    C    CR6       0.000     -3.776    3.380   -1.191
 ZZH           CAN    C    CR16      0.000     -3.807    2.501   -2.259
 ZZH           HAN    H    H         0.000     -4.172    2.833   -3.223
 ZZH           CAP    C    CR16      0.000     -3.373    1.200   -2.096
 ZZH           HAP    H    H         0.000     -3.396    0.513   -2.932
 ZZH           CAQ    C    CH2       0.000     -4.250    4.799   -1.371
 ZZH           HAQ    H    H         0.000     -4.070    5.114   -2.402
 ZZH           HAQA   H    H         0.000     -3.702    5.454   -0.691
 ZZH           CAU    C    CR6       0.000     -5.725    4.879   -1.070
 ZZH           CAJ    C    CR16      0.000     -6.648    4.693   -2.081
 ZZH           HAJ    H    H         0.000     -6.313    4.494   -3.091
 ZZH           CAF    C    CR16      0.000     -8.000    4.762   -1.804
 ZZH           HAF    H    H         0.000     -8.723    4.608   -2.595
 ZZH           CAC    C    CR16      0.000     -8.430    5.026   -0.517
 ZZH           HAC    H    H         0.000     -9.489    5.083   -0.300
 ZZH           CAE    C    CR16      0.000     -7.505    5.218    0.494
 ZZH           HAE    H    H         0.000     -7.841    5.426    1.503
 ZZH           CAI    C    CR16      0.000     -6.153    5.144    0.217
 ZZH           HAI    H    H         0.000     -5.429    5.294    1.008
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
 ZZH      OAA    n/a    CAT    START
 ZZH      CAT    OAA    CAY    .
 ZZH      OAB    CAT    .      .
 ZZH      CAY    CAT    OAS    .
 ZZH      HAY    CAY    .      .
 ZZH      CAR    CAY    CAW    .
 ZZH      HAR    CAR    .      .
 ZZH      HARA   CAR    .      .
 ZZH      CAW    CAR    CAK    .
 ZZH      CAL    CAW    CAH    .
 ZZH      HAL    CAL    .      .
 ZZH      CAH    CAL    CAD    .
 ZZH      HAH    CAH    .      .
 ZZH      CAD    CAH    CAG    .
 ZZH      HAD    CAD    .      .
 ZZH      CAG    CAD    HAG    .
 ZZH      HAG    CAG    .      .
 ZZH      CAK    CAW    HAK    .
 ZZH      HAK    CAK    .      .
 ZZH      OAS    CAY    CAX    .
 ZZH      CAX    OAS    CAO    .
 ZZH      CAO    CAX    CAM    .
 ZZH      HAO    CAO    .      .
 ZZH      CAM    CAO    CAV    .
 ZZH      HAM    CAM    .      .
 ZZH      CAV    CAM    CAQ    .
 ZZH      CAN    CAV    CAP    .
 ZZH      HAN    CAN    .      .
 ZZH      CAP    CAN    HAP    .
 ZZH      HAP    CAP    .      .
 ZZH      CAQ    CAV    CAU    .
 ZZH      HAQ    CAQ    .      .
 ZZH      HAQA   CAQ    .      .
 ZZH      CAU    CAQ    CAJ    .
 ZZH      CAJ    CAU    CAF    .
 ZZH      HAJ    CAJ    .      .
 ZZH      CAF    CAJ    CAC    .
 ZZH      HAF    CAF    .      .
 ZZH      CAC    CAF    CAE    .
 ZZH      HAC    CAC    .      .
 ZZH      CAE    CAC    CAI    .
 ZZH      HAE    CAE    .      .
 ZZH      CAI    CAE    HAI    .
 ZZH      HAI    CAI    .      END
 ZZH      CAK    CAG    .    ADD
 ZZH      CAX    CAP    .    ADD
 ZZH      CAU    CAI    .    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
 ZZH      CAK    CAG       double      1.390    0.020
 ZZH      CAK    CAW       single      1.390    0.020
 ZZH      CAG    CAD       single      1.390    0.020
 ZZH      CAD    CAH       double      1.390    0.020
 ZZH      CAH    CAL       single      1.390    0.020
 ZZH      CAL    CAW       double      1.390    0.020
 ZZH      CAW    CAR       single      1.511    0.020
 ZZH      CAR    CAY       single      1.524    0.020
 ZZH      CAY    CAT       single      1.500    0.020
 ZZH      OAS    CAY       single      1.426    0.020
 ZZH      OAB    CAT       deloc       1.250    0.020
 ZZH      CAT    OAA       deloc       1.250    0.020
 ZZH      CAX    OAS       single      1.370    0.020
 ZZH      CAX    CAP       double      1.390    0.020
 ZZH      CAO    CAX       single      1.390    0.020
 ZZH      CAP    CAN       single      1.390    0.020
 ZZH      CAN    CAV       double      1.390    0.020
 ZZH      CAM    CAO       double      1.390    0.020
 ZZH      CAV    CAM       single      1.390    0.020
 ZZH      CAQ    CAV       single      1.511    0.020
 ZZH      CAU    CAQ       single      1.511    0.020
 ZZH      CAU    CAI       double      1.390    0.020
 ZZH      CAJ    CAU       single      1.390    0.020
 ZZH      CAI    CAE       single      1.390    0.020
 ZZH      CAE    CAC       double      1.390    0.020
 ZZH      CAC    CAF       single      1.390    0.020
 ZZH      CAF    CAJ       double      1.390    0.020
 ZZH      HAK    CAK       single      1.083    0.020
 ZZH      HAG    CAG       single      1.083    0.020
 ZZH      HAD    CAD       single      1.083    0.020
 ZZH      HAH    CAH       single      1.083    0.020
 ZZH      HAL    CAL       single      1.083    0.020
 ZZH      HAR    CAR       single      1.092    0.020
 ZZH      HARA   CAR       single      1.092    0.020
 ZZH      HAY    CAY       single      1.099    0.020
 ZZH      HAP    CAP       single      1.083    0.020
 ZZH      HAN    CAN       single      1.083    0.020
 ZZH      HAO    CAO       single      1.083    0.020
 ZZH      HAM    CAM       single      1.083    0.020
 ZZH      HAQ    CAQ       single      1.092    0.020
 ZZH      HAQA   CAQ       single      1.092    0.020
 ZZH      HAI    CAI       single      1.083    0.020
 ZZH      HAE    CAE       single      1.083    0.020
 ZZH      HAC    CAC       single      1.083    0.020
 ZZH      HAF    CAF       single      1.083    0.020
 ZZH      HAJ    CAJ       single      1.083    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
 ZZH      OAA    CAT    OAB     123.000    3.000
 ZZH      OAA    CAT    CAY     118.500    3.000
 ZZH      OAB    CAT    CAY     118.500    3.000
 ZZH      CAT    CAY    HAY     108.810    3.000
 ZZH      CAT    CAY    CAR     109.470    3.000
 ZZH      CAT    CAY    OAS     109.470    3.000
 ZZH      HAY    CAY    CAR     108.340    3.000
 ZZH      HAY    CAY    OAS     109.470    3.000
 ZZH      CAR    CAY    OAS     109.470    3.000
 ZZH      CAY    CAR    HAR     109.470    3.000
 ZZH      CAY    CAR    HARA    109.470    3.000
 ZZH      CAY    CAR    CAW     109.470    3.000
 ZZH      HAR    CAR    HARA    107.900    3.000
 ZZH      HAR    CAR    CAW     109.470    3.000
 ZZH      HARA   CAR    CAW     109.470    3.000
 ZZH      CAR    CAW    CAL     120.000    3.000
 ZZH      CAR    CAW    CAK     120.000    3.000
 ZZH      CAL    CAW    CAK     120.000    3.000
 ZZH      CAW    CAL    HAL     120.000    3.000
 ZZH      CAW    CAL    CAH     120.000    3.000
 ZZH      HAL    CAL    CAH     120.000    3.000
 ZZH      CAL    CAH    HAH     120.000    3.000
 ZZH      CAL    CAH    CAD     120.000    3.000
 ZZH      HAH    CAH    CAD     120.000    3.000
 ZZH      CAH    CAD    HAD     120.000    3.000
 ZZH      CAH    CAD    CAG     120.000    3.000
 ZZH      HAD    CAD    CAG     120.000    3.000
 ZZH      CAD    CAG    HAG     120.000    3.000
 ZZH      CAD    CAG    CAK     120.000    3.000
 ZZH      HAG    CAG    CAK     120.000    3.000
 ZZH      CAW    CAK    HAK     120.000    3.000
 ZZH      CAW    CAK    CAG     120.000    3.000
 ZZH      HAK    CAK    CAG     120.000    3.000
 ZZH      CAY    OAS    CAX     120.000    3.000
 ZZH      OAS    CAX    CAO     120.000    3.000
 ZZH      OAS    CAX    CAP     120.000    3.000
 ZZH      CAO    CAX    CAP     120.000    3.000
 ZZH      CAX    CAO    HAO     120.000    3.000
 ZZH      CAX    CAO    CAM     120.000    3.000
 ZZH      HAO    CAO    CAM     120.000    3.000
 ZZH      CAO    CAM    HAM     120.000    3.000
 ZZH      CAO    CAM    CAV     120.000    3.000
 ZZH      HAM    CAM    CAV     120.000    3.000
 ZZH      CAM    CAV    CAN     120.000    3.000
 ZZH      CAM    CAV    CAQ     120.000    3.000
 ZZH      CAN    CAV    CAQ     120.000    3.000
 ZZH      CAV    CAN    HAN     120.000    3.000
 ZZH      CAV    CAN    CAP     120.000    3.000
 ZZH      HAN    CAN    CAP     120.000    3.000
 ZZH      CAN    CAP    HAP     120.000    3.000
 ZZH      CAN    CAP    CAX     120.000    3.000
 ZZH      HAP    CAP    CAX     120.000    3.000
 ZZH      CAV    CAQ    HAQ     109.470    3.000
 ZZH      CAV    CAQ    HAQA    109.470    3.000
 ZZH      CAV    CAQ    CAU     109.470    3.000
 ZZH      HAQ    CAQ    HAQA    107.900    3.000
 ZZH      HAQ    CAQ    CAU     109.470    3.000
 ZZH      HAQA   CAQ    CAU     109.470    3.000
 ZZH      CAQ    CAU    CAJ     120.000    3.000
 ZZH      CAQ    CAU    CAI     120.000    3.000
 ZZH      CAJ    CAU    CAI     120.000    3.000
 ZZH      CAU    CAJ    HAJ     120.000    3.000
 ZZH      CAU    CAJ    CAF     120.000    3.000
 ZZH      HAJ    CAJ    CAF     120.000    3.000
 ZZH      CAJ    CAF    HAF     120.000    3.000
 ZZH      CAJ    CAF    CAC     120.000    3.000
 ZZH      HAF    CAF    CAC     120.000    3.000
 ZZH      CAF    CAC    HAC     120.000    3.000
 ZZH      CAF    CAC    CAE     120.000    3.000
 ZZH      HAC    CAC    CAE     120.000    3.000
 ZZH      CAC    CAE    HAE     120.000    3.000
 ZZH      CAC    CAE    CAI     120.000    3.000
 ZZH      HAE    CAE    CAI     120.000    3.000
 ZZH      CAE    CAI    HAI     120.000    3.000
 ZZH      CAE    CAI    CAU     120.000    3.000
 ZZH      HAI    CAI    CAU     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
 ZZH      var_1    OAA    CAT    CAY    OAS       -4.933   20.000   3
 ZZH      var_2    CAT    CAY    CAR    CAW      175.038   20.000   3
 ZZH      var_3    CAY    CAR    CAW    CAK       89.957   20.000   2
 ZZH      CONST_1  CAR    CAW    CAL    CAH      180.000    0.000   0
 ZZH      CONST_2  CAW    CAL    CAH    CAD        0.000    0.000   0
 ZZH      CONST_3  CAL    CAH    CAD    CAG        0.000    0.000   0
 ZZH      CONST_4  CAH    CAD    CAG    CAK        0.000    0.000   0
 ZZH      CONST_5  CAR    CAW    CAK    CAG      180.000    0.000   0
 ZZH      CONST_6  CAW    CAK    CAG    CAD        0.000    0.000   0
 ZZH      var_4    CAT    CAY    OAS    CAX      -84.489   20.000   1
 ZZH      var_5    CAY    OAS    CAX    CAO        5.157   20.000   1
 ZZH      CONST_7  OAS    CAX    CAP    CAN      180.000    0.000   0
 ZZH      CONST_8  OAS    CAX    CAO    CAM      180.000    0.000   0
 ZZH      CONST_9  CAX    CAO    CAM    CAV        0.000    0.000   0
 ZZH      CONST_10 CAO    CAM    CAV    CAQ      180.000    0.000   0
 ZZH      CONST_11 CAM    CAV    CAN    CAP        0.000    0.000   0
 ZZH      CONST_12 CAV    CAN    CAP    CAX        0.000    0.000   0
 ZZH      var_6    CAM    CAV    CAQ    CAU      -89.723   20.000   2
 ZZH      var_7    CAV    CAQ    CAU    CAJ      -90.292   20.000   2
 ZZH      CONST_13 CAQ    CAU    CAI    CAE      180.000    0.000   0
 ZZH      CONST_14 CAQ    CAU    CAJ    CAF      180.000    0.000   0
 ZZH      CONST_15 CAU    CAJ    CAF    CAC        0.000    0.000   0
 ZZH      CONST_16 CAJ    CAF    CAC    CAE        0.000    0.000   0
 ZZH      CONST_17 CAF    CAC    CAE    CAI        0.000    0.000   0
 ZZH      CONST_18 CAC    CAE    CAI    CAU        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
 ZZH      chir_01  CAY    CAR    CAT    OAS       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
 ZZH      plan-1    CAK       0.020
 ZZH      plan-1    CAG       0.020
 ZZH      plan-1    CAW       0.020
 ZZH      plan-1    HAK       0.020
 ZZH      plan-1    CAD       0.020
 ZZH      plan-1    CAH       0.020
 ZZH      plan-1    CAL       0.020
 ZZH      plan-1    HAG       0.020
 ZZH      plan-1    HAD       0.020
 ZZH      plan-1    HAH       0.020
 ZZH      plan-1    HAL       0.020
 ZZH      plan-1    CAR       0.020
 ZZH      plan-2    CAT       0.020
 ZZH      plan-2    CAY       0.020
 ZZH      plan-2    OAB       0.020
 ZZH      plan-2    OAA       0.020
 ZZH      plan-3    CAX       0.020
 ZZH      plan-3    OAS       0.020
 ZZH      plan-3    CAP       0.020
 ZZH      plan-3    CAO       0.020
 ZZH      plan-3    CAN       0.020
 ZZH      plan-3    CAM       0.020
 ZZH      plan-3    CAV       0.020
 ZZH      plan-3    HAP       0.020
 ZZH      plan-3    HAN       0.020
 ZZH      plan-3    HAO       0.020
 ZZH      plan-3    HAM       0.020
 ZZH      plan-3    CAQ       0.020
 ZZH      plan-4    CAU       0.020
 ZZH      plan-4    CAQ       0.020
 ZZH      plan-4    CAI       0.020
 ZZH      plan-4    CAJ       0.020
 ZZH      plan-4    CAE       0.020
 ZZH      plan-4    CAC       0.020
 ZZH      plan-4    CAF       0.020
 ZZH      plan-4    HAI       0.020
 ZZH      plan-4    HAE       0.020
 ZZH      plan-4    HAC       0.020
 ZZH      plan-4    HAF       0.020
 ZZH      plan-4    HAJ       0.020
# ------------------------------------------------------
