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
LY7      LY7 'N-[(2S)-2-(4'-cyanobiphenyl-4-yl)pro' non-polymer        46  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LY7
#
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
 LY7           OAF    O    OS        0.000      0.000    0.000    0.000
 LY7           SAX    S    ST        0.000     -0.202   -0.181    1.394
 LY7           OAE    O    OS        0.000      0.698   -0.962    2.169
 LY7           CAV    C    CH1       0.000     -0.524    1.410    2.203
 LY7           HAV    H    H         0.000     -1.331    1.934    1.673
 LY7           CAB    C    CH3       0.000      0.745    2.263    2.173
 LY7           HABB   H    H         0.000      1.035    2.432    1.169
 LY7           HABA   H    H         0.000      0.558    3.193    2.646
 LY7           HAB    H    H         0.000      1.524    1.758    2.685
 LY7           CAA    C    CH3       0.000     -0.942    1.168    3.655
 LY7           HAAB   H    H         0.000     -0.164    0.663    4.168
 LY7           HAAA   H    H         0.000     -1.130    2.097    4.129
 LY7           HAA    H    H         0.000     -1.821    0.577    3.678
 LY7           NAQ    N    NH1       0.000     -1.640   -0.995    1.496
 LY7           HNAQ   H    H         0.000     -1.704   -1.840    2.047
 LY7           CAP    C    CH2       0.000     -2.820   -0.492    0.789
 LY7           HAP    H    H         0.000     -2.538   -0.202   -0.226
 LY7           HAPA   H    H         0.000     -3.216    0.378    1.317
 LY7           CAW    C    CH1       0.000     -3.887   -1.586    0.731
 LY7           HAW    H    H         0.000     -3.459   -2.491    0.279
 LY7           CAC    C    CH3       0.000     -4.369   -1.903    2.148
 LY7           HACB   H    H         0.000     -5.108   -2.661    2.109
 LY7           HACA   H    H         0.000     -3.553   -2.238    2.734
 LY7           HAC    H    H         0.000     -4.782   -1.031    2.585
 LY7           CAU    C    CR6       0.000     -5.049   -1.110   -0.101
 LY7           CAN    C    CR16      0.000     -5.412   -1.808   -1.240
 LY7           HAN    H    H         0.000     -4.860   -2.693   -1.531
 LY7           CAO    C    CR16      0.000     -5.749    0.021    0.276
 LY7           HAO    H    H         0.000     -5.461    0.563    1.169
 LY7           CAM    C    CR16      0.000     -6.815    0.461   -0.482
 LY7           HAM    H    H         0.000     -7.364    1.346   -0.185
 LY7           CAT    C    CR6       0.000     -7.185   -0.237   -1.630
 LY7           CAL    C    CR16      0.000     -6.476   -1.377   -2.006
 LY7           HAL    H    H         0.000     -6.759   -1.924   -2.897
 LY7           CAS    C    CR6       0.000     -8.330    0.231   -2.450
 LY7           CAJ    C    CR16      0.000     -9.037    1.372   -2.071
 LY7           HAJ    H    H         0.000     -8.752    1.915   -1.178
 LY7           CAK    C    CR16      0.000     -8.697   -0.470   -3.599
 LY7           HAK    H    H         0.000     -8.147   -1.356   -3.891
 LY7           CAI    C    CR16      0.000     -9.758   -0.037   -4.361
 LY7           HAI    H    H         0.000    -10.043   -0.581   -5.252
 LY7           CAR    C    CR6       0.000    -10.467    1.106   -3.983
 LY7           CAH    C    CR16      0.000    -10.099    1.808   -2.832
 LY7           HAH    H    H         0.000    -10.647    2.694   -2.539
 LY7           CAG    C    CSP       0.000    -11.572    1.559   -4.774
 LY7           NAD    N    NS        0.000    -12.448    1.918   -5.402
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
 LY7      OAF    n/a    SAX    START
 LY7      SAX    OAF    NAQ    .
 LY7      OAE    SAX    .      .
 LY7      CAV    SAX    CAA    .
 LY7      HAV    CAV    .      .
 LY7      CAB    CAV    HAB    .
 LY7      HABB   CAB    .      .
 LY7      HABA   CAB    .      .
 LY7      HAB    CAB    .      .
 LY7      CAA    CAV    HAA    .
 LY7      HAAB   CAA    .      .
 LY7      HAAA   CAA    .      .
 LY7      HAA    CAA    .      .
 LY7      NAQ    SAX    CAP    .
 LY7      HNAQ   NAQ    .      .
 LY7      CAP    NAQ    CAW    .
 LY7      HAP    CAP    .      .
 LY7      HAPA   CAP    .      .
 LY7      CAW    CAP    CAU    .
 LY7      HAW    CAW    .      .
 LY7      CAC    CAW    HAC    .
 LY7      HACB   CAC    .      .
 LY7      HACA   CAC    .      .
 LY7      HAC    CAC    .      .
 LY7      CAU    CAW    CAO    .
 LY7      CAN    CAU    HAN    .
 LY7      HAN    CAN    .      .
 LY7      CAO    CAU    CAM    .
 LY7      HAO    CAO    .      .
 LY7      CAM    CAO    CAT    .
 LY7      HAM    CAM    .      .
 LY7      CAT    CAM    CAS    .
 LY7      CAL    CAT    HAL    .
 LY7      HAL    CAL    .      .
 LY7      CAS    CAT    CAK    .
 LY7      CAJ    CAS    HAJ    .
 LY7      HAJ    CAJ    .      .
 LY7      CAK    CAS    CAI    .
 LY7      HAK    CAK    .      .
 LY7      CAI    CAK    CAR    .
 LY7      HAI    CAI    .      .
 LY7      CAR    CAI    CAG    .
 LY7      CAH    CAR    HAH    .
 LY7      HAH    CAH    .      .
 LY7      CAG    CAR    NAD    .
 LY7      NAD    CAG    .      END
 LY7      CAH    CAJ    .    ADD
 LY7      CAL    CAN    .    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
 LY7      CAA    CAV       single      1.524    0.020
 LY7      CAB    CAV       single      1.524    0.020
 LY7      CAC    CAW       single      1.524    0.020
 LY7      NAD    CAG       triple      1.158    0.020
 LY7      OAE    SAX       double      1.436    0.020
 LY7      SAX    OAF       double      1.436    0.020
 LY7      CAG    CAR       single      1.285    0.020
 LY7      CAH    CAJ       double      1.390    0.020
 LY7      CAH    CAR       single      1.390    0.020
 LY7      CAI    CAK       single      1.390    0.020
 LY7      CAR    CAI       double      1.390    0.020
 LY7      CAJ    CAS       single      1.390    0.020
 LY7      CAK    CAS       double      1.390    0.020
 LY7      CAL    CAN       double      1.390    0.020
 LY7      CAL    CAT       single      1.390    0.020
 LY7      CAM    CAO       single      1.390    0.020
 LY7      CAT    CAM       double      1.390    0.020
 LY7      CAN    CAU       single      1.390    0.020
 LY7      CAO    CAU       double      1.390    0.020
 LY7      CAP    NAQ       single      1.450    0.020
 LY7      CAW    CAP       single      1.524    0.020
 LY7      NAQ    SAX       single      1.600    0.020
 LY7      CAS    CAT       single      1.487    0.020
 LY7      CAU    CAW       single      1.480    0.020
 LY7      CAV    SAX       single      1.665    0.020
 LY7      HAA    CAA       single      1.059    0.020
 LY7      HAAA   CAA       single      1.059    0.020
 LY7      HAAB   CAA       single      1.059    0.020
 LY7      HAB    CAB       single      1.059    0.020
 LY7      HABA   CAB       single      1.059    0.020
 LY7      HABB   CAB       single      1.059    0.020
 LY7      HAC    CAC       single      1.059    0.020
 LY7      HACA   CAC       single      1.059    0.020
 LY7      HACB   CAC       single      1.059    0.020
 LY7      HAH    CAH       single      1.083    0.020
 LY7      HAI    CAI       single      1.083    0.020
 LY7      HAJ    CAJ       single      1.083    0.020
 LY7      HAK    CAK       single      1.083    0.020
 LY7      HAL    CAL       single      1.083    0.020
 LY7      HAM    CAM       single      1.083    0.020
 LY7      HAN    CAN       single      1.083    0.020
 LY7      HAO    CAO       single      1.083    0.020
 LY7      HAP    CAP       single      1.092    0.020
 LY7      HAPA   CAP       single      1.092    0.020
 LY7      HNAQ   NAQ       single      1.010    0.020
 LY7      HAV    CAV       single      1.099    0.020
 LY7      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
 LY7      OAF    SAX    OAE     109.500    3.000
 LY7      OAF    SAX    CAV     109.500    3.000
 LY7      OAF    SAX    NAQ     109.500    3.000
 LY7      OAE    SAX    CAV     109.500    3.000
 LY7      OAE    SAX    NAQ     109.500    3.000
 LY7      CAV    SAX    NAQ     109.500    3.000
 LY7      SAX    CAV    HAV     109.500    3.000
 LY7      SAX    CAV    CAB     109.500    3.000
 LY7      SAX    CAV    CAA     109.500    3.000
 LY7      HAV    CAV    CAB     108.340    3.000
 LY7      HAV    CAV    CAA     108.340    3.000
 LY7      CAB    CAV    CAA     111.000    3.000
 LY7      CAV    CAB    HABB    109.470    3.000
 LY7      CAV    CAB    HABA    109.470    3.000
 LY7      CAV    CAB    HAB     109.470    3.000
 LY7      HABB   CAB    HABA    109.470    3.000
 LY7      HABB   CAB    HAB     109.470    3.000
 LY7      HABA   CAB    HAB     109.470    3.000
 LY7      CAV    CAA    HAAB    109.470    3.000
 LY7      CAV    CAA    HAAA    109.470    3.000
 LY7      CAV    CAA    HAA     109.470    3.000
 LY7      HAAB   CAA    HAAA    109.470    3.000
 LY7      HAAB   CAA    HAA     109.470    3.000
 LY7      HAAA   CAA    HAA     109.470    3.000
 LY7      SAX    NAQ    HNAQ    120.000    3.000
 LY7      SAX    NAQ    CAP     120.000    3.000
 LY7      HNAQ   NAQ    CAP     118.500    3.000
 LY7      NAQ    CAP    HAP     109.470    3.000
 LY7      NAQ    CAP    HAPA    109.470    3.000
 LY7      NAQ    CAP    CAW     110.000    3.000
 LY7      HAP    CAP    HAPA    107.900    3.000
 LY7      HAP    CAP    CAW     109.470    3.000
 LY7      HAPA   CAP    CAW     109.470    3.000
 LY7      CAP    CAW    HAW     108.340    3.000
 LY7      CAP    CAW    CAC     111.000    3.000
 LY7      CAP    CAW    CAU     109.470    3.000
 LY7      HAW    CAW    CAC     108.340    3.000
 LY7      HAW    CAW    CAU     109.470    3.000
 LY7      CAC    CAW    CAU     109.470    3.000
 LY7      CAW    CAC    HACB    109.470    3.000
 LY7      CAW    CAC    HACA    109.470    3.000
 LY7      CAW    CAC    HAC     109.470    3.000
 LY7      HACB   CAC    HACA    109.470    3.000
 LY7      HACB   CAC    HAC     109.470    3.000
 LY7      HACA   CAC    HAC     109.470    3.000
 LY7      CAW    CAU    CAN     120.000    3.000
 LY7      CAW    CAU    CAO     120.000    3.000
 LY7      CAN    CAU    CAO     120.000    3.000
 LY7      CAU    CAN    HAN     120.000    3.000
 LY7      CAU    CAN    CAL     120.000    3.000
 LY7      HAN    CAN    CAL     120.000    3.000
 LY7      CAU    CAO    HAO     120.000    3.000
 LY7      CAU    CAO    CAM     120.000    3.000
 LY7      HAO    CAO    CAM     120.000    3.000
 LY7      CAO    CAM    HAM     120.000    3.000
 LY7      CAO    CAM    CAT     120.000    3.000
 LY7      HAM    CAM    CAT     120.000    3.000
 LY7      CAM    CAT    CAL     120.000    3.000
 LY7      CAM    CAT    CAS     120.000    3.000
 LY7      CAL    CAT    CAS     120.000    3.000
 LY7      CAT    CAL    HAL     120.000    3.000
 LY7      CAT    CAL    CAN     120.000    3.000
 LY7      HAL    CAL    CAN     120.000    3.000
 LY7      CAT    CAS    CAJ     120.000    3.000
 LY7      CAT    CAS    CAK     120.000    3.000
 LY7      CAJ    CAS    CAK     120.000    3.000
 LY7      CAS    CAJ    HAJ     120.000    3.000
 LY7      CAS    CAJ    CAH     120.000    3.000
 LY7      HAJ    CAJ    CAH     120.000    3.000
 LY7      CAS    CAK    HAK     120.000    3.000
 LY7      CAS    CAK    CAI     120.000    3.000
 LY7      HAK    CAK    CAI     120.000    3.000
 LY7      CAK    CAI    HAI     120.000    3.000
 LY7      CAK    CAI    CAR     120.000    3.000
 LY7      HAI    CAI    CAR     120.000    3.000
 LY7      CAI    CAR    CAH     120.000    3.000
 LY7      CAI    CAR    CAG     120.000    3.000
 LY7      CAH    CAR    CAG     120.000    3.000
 LY7      CAR    CAH    HAH     120.000    3.000
 LY7      CAR    CAH    CAJ     120.000    3.000
 LY7      HAH    CAH    CAJ     120.000    3.000
 LY7      CAR    CAG    NAD     180.000    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
 LY7      var_1    OAF    SAX    CAV    CAA      171.659   20.000   1
 LY7      var_2    SAX    CAV    CAB    HAB      -59.970   20.000   3
 LY7      var_3    SAX    CAV    CAA    HAA      -60.018   20.000   3
 LY7      var_4    OAF    SAX    NAQ    CAP      -51.097   20.000   1
 LY7      var_5    SAX    NAQ    CAP    CAW      165.032   20.000   3
 LY7      var_6    NAQ    CAP    CAW    CAU     -174.988   20.000   3
 LY7      var_7    CAP    CAW    CAC    HAC       60.020   20.000   3
 LY7      var_8    CAP    CAW    CAU    CAO      -60.055   20.000   1
 LY7      CONST_1  CAW    CAU    CAN    CAL      180.000    0.000   0
 LY7      CONST_2  CAW    CAU    CAO    CAM      180.000    0.000   0
 LY7      CONST_3  CAU    CAO    CAM    CAT        0.000    0.000   0
 LY7      CONST_4  CAO    CAM    CAT    CAS      180.000    0.000   0
 LY7      CONST_5  CAM    CAT    CAL    CAN        0.000    0.000   0
 LY7      CONST_6  CAT    CAL    CAN    CAU        0.000    0.000   0
 LY7      CONST_7  CAM    CAT    CAS    CAK      180.000    0.000   0
 LY7      CONST_8  CAT    CAS    CAJ    CAH      180.000    0.000   0
 LY7      CONST_9  CAT    CAS    CAK    CAI      180.000    0.000   0
 LY7      CONST_10 CAS    CAK    CAI    CAR        0.000    0.000   0
 LY7      CONST_11 CAK    CAI    CAR    CAG      180.000    0.000   0
 LY7      CONST_12 CAI    CAR    CAH    CAJ        0.000    0.000   0
 LY7      CONST_13 CAR    CAH    CAJ    CAS        0.000    0.000   0
 LY7      var_9    CAI    CAR    CAG    NAD      -19.803   20.000   1
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
 LY7      chir_01  CAV    CAA    CAB    SAX       negativ
 LY7      chir_02  CAW    CAC    CAP    CAU       positiv
 LY7      chir_03  SAX    OAE    OAF    NAQ       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
 LY7      plan-1    CAH       0.020
 LY7      plan-1    CAJ       0.020
 LY7      plan-1    CAR       0.020
 LY7      plan-1    HAH       0.020
 LY7      plan-1    CAI       0.020
 LY7      plan-1    CAK       0.020
 LY7      plan-1    CAS       0.020
 LY7      plan-1    HAI       0.020
 LY7      plan-1    HAJ       0.020
 LY7      plan-1    HAK       0.020
 LY7      plan-1    CAG       0.020
 LY7      plan-1    CAT       0.020
 LY7      plan-2    CAL       0.020
 LY7      plan-2    CAN       0.020
 LY7      plan-2    CAT       0.020
 LY7      plan-2    HAL       0.020
 LY7      plan-2    CAM       0.020
 LY7      plan-2    CAO       0.020
 LY7      plan-2    CAU       0.020
 LY7      plan-2    HAM       0.020
 LY7      plan-2    HAN       0.020
 LY7      plan-2    HAO       0.020
 LY7      plan-2    CAS       0.020
 LY7      plan-2    CAW       0.020
 LY7      plan-3    NAQ       0.020
 LY7      plan-3    CAP       0.020
 LY7      plan-3    SAX       0.020
 LY7      plan-3    HNAQ      0.020
# ------------------------------------------------------
