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
WP5      WP5 'METHYL [(4S)-6-BROMO-2-METHYL-4-PHEN' non-polymer        40  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WP5
#
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
 WP5           BRA    BR   BR        0.000      0.000    0.000    0.000
 WP5           CAH    C    CR6       0.000     -1.763   -0.553    0.400
 WP5           CAQ    C    CR16      0.000     -1.987   -1.452    1.429
 WP5           HAQ    H    H         0.000     -1.152   -1.836    2.001
 WP5           CAR    C    CR16      0.000     -3.270   -1.862    1.729
 WP5           HAR    H    H         0.000     -3.442   -2.565    2.534
 WP5           CAI    C    CR16      0.000     -2.826   -0.058   -0.337
 WP5           HAI    H    H         0.000     -2.647    0.645   -1.141
 WP5           CAJ    C    CR66      0.000     -4.111   -0.461   -0.046
 WP5           CAS    C    CR66      0.000     -4.346   -1.368    0.990
 WP5           NAT    N    NRD6      0.000     -5.625   -1.766    1.275
 WP5           CAU    C    CR6       0.000     -6.596   -1.559    0.434
 WP5           CAW    C    CH3       0.000     -7.992   -2.011    0.778
 WP5           HAW3   H    H         0.000     -8.124   -1.981    1.828
 WP5           HAW2   H    H         0.000     -8.695   -1.369    0.315
 WP5           HAW1   H    H         0.000     -8.137   -3.001    0.432
 WP5           CAK    C    CH1       0.000     -5.280    0.064   -0.836
 WP5           HAK    H    H         0.000     -4.984    0.217   -1.884
 WP5           N      N    NR6       0.000     -6.359   -0.933   -0.763
 WP5           CA     C    CH2       0.000     -7.161   -1.255   -1.946
 WP5           HA1C   H    H         0.000     -7.492   -2.294   -1.889
 WP5           HA2C   H    H         0.000     -6.556   -1.115   -2.844
 WP5           C      C    C         0.000     -8.363   -0.346   -2.001
 WP5           O      O    O        -0.500     -8.537    0.515   -1.110
 WP5           OAO    O    O2       -0.500     -9.185   -0.452   -2.938
 WP5           CAP    C    CH3       0.000    -10.377    0.448   -2.996
 WP5           HAP3   H    H         0.000    -10.978    0.322   -2.126
 WP5           HAP2   H    H         0.000    -10.070    1.466   -3.052
 WP5           HAP1   H    H         0.000    -10.968    0.223   -3.852
 WP5           CAE    C    CR6       0.000     -5.748    1.368   -0.243
 WP5           CAD    C    CR16      0.000     -6.531    1.368    0.896
 WP5           HAD    H    H         0.000     -6.812    0.430    1.360
 WP5           CAA    C    CR16      0.000     -6.957    2.564    1.442
 WP5           HAA    H    H         0.000     -7.564    2.564    2.339
 WP5           CAB    C    CR16      0.000     -6.607    3.760    0.844
 WP5           HAB    H    H         0.000     -6.944    4.697    1.270
 WP5           CAC    C    CR16      0.000     -5.827    3.761   -0.297
 WP5           HAC    H    H         0.000     -5.552    4.698   -0.765
 WP5           CAF    C    CR16      0.000     -5.398    2.564   -0.840
 WP5           HAF    H    H         0.000     -4.787    2.564   -1.735
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
 WP5      BRA    n/a    CAH    START
 WP5      CAH    BRA    CAI    .
 WP5      CAQ    CAH    CAR    .
 WP5      HAQ    CAQ    .      .
 WP5      CAR    CAQ    HAR    .
 WP5      HAR    CAR    .      .
 WP5      CAI    CAH    CAJ    .
 WP5      HAI    CAI    .      .
 WP5      CAJ    CAI    CAK    .
 WP5      CAS    CAJ    NAT    .
 WP5      NAT    CAS    CAU    .
 WP5      CAU    NAT    CAW    .
 WP5      CAW    CAU    HAW1   .
 WP5      HAW3   CAW    .      .
 WP5      HAW2   CAW    .      .
 WP5      HAW1   CAW    .      .
 WP5      CAK    CAJ    CAE    .
 WP5      HAK    CAK    .      .
 WP5      N      CAK    CA     .
 WP5      CA     N      C      .
 WP5      HA1C   CA     .      .
 WP5      HA2C   CA     .      .
 WP5      C      CA     OAO    .
 WP5      O      C      .      .
 WP5      OAO    C      CAP    .
 WP5      CAP    OAO    HAP1   .
 WP5      HAP3   CAP    .      .
 WP5      HAP2   CAP    .      .
 WP5      HAP1   CAP    .      .
 WP5      CAE    CAK    CAD    .
 WP5      CAD    CAE    CAA    .
 WP5      HAD    CAD    .      .
 WP5      CAA    CAD    CAB    .
 WP5      HAA    CAA    .      .
 WP5      CAB    CAA    CAC    .
 WP5      HAB    CAB    .      .
 WP5      CAC    CAB    CAF    .
 WP5      HAC    CAC    .      .
 WP5      CAF    CAC    HAF    .
 WP5      HAF    CAF    .      END
 WP5      N      CAU    .    ADD
 WP5      CAS    CAR    .    ADD
 WP5      CAE    CAF    .    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
 WP5      CAP    OAO       single      1.426    0.020
 WP5      OAO    C         deloc       1.454    0.020
 WP5      O      C         deloc       1.220    0.020
 WP5      C      CA        single      1.510    0.020
 WP5      CA     N         single      1.465    0.020
 WP5      N      CAU       single      1.410    0.020
 WP5      N      CAK       single      1.465    0.020
 WP5      CAW    CAU       single      1.506    0.020
 WP5      CAU    NAT       double      1.350    0.020
 WP5      NAT    CAS       single      1.350    0.020
 WP5      CAS    CAR       single      1.390    0.020
 WP5      CAS    CAJ       double      1.490    0.020
 WP5      CAR    CAQ       double      1.390    0.020
 WP5      CAQ    CAH       single      1.390    0.020
 WP5      CAH    BRA       single      1.890    0.020
 WP5      CAI    CAH       double      1.390    0.020
 WP5      CAJ    CAI       single      1.390    0.020
 WP5      CAK    CAJ       single      1.460    0.020
 WP5      CAE    CAK       single      1.480    0.020
 WP5      CAE    CAF       single      1.390    0.020
 WP5      CAD    CAE       double      1.390    0.020
 WP5      CAF    CAC       double      1.390    0.020
 WP5      CAC    CAB       single      1.390    0.020
 WP5      CAB    CAA       double      1.390    0.020
 WP5      CAA    CAD       single      1.390    0.020
 WP5      HAP1   CAP       single      1.059    0.020
 WP5      HAP2   CAP       single      1.059    0.020
 WP5      HAP3   CAP       single      1.059    0.020
 WP5      HA1C   CA        single      1.092    0.020
 WP5      HA2C   CA        single      1.092    0.020
 WP5      HAK    CAK       single      1.099    0.020
 WP5      HAW1   CAW       single      1.059    0.020
 WP5      HAW2   CAW       single      1.059    0.020
 WP5      HAW3   CAW       single      1.059    0.020
 WP5      HAR    CAR       single      1.083    0.020
 WP5      HAQ    CAQ       single      1.083    0.020
 WP5      HAI    CAI       single      1.083    0.020
 WP5      HAF    CAF       single      1.083    0.020
 WP5      HAD    CAD       single      1.083    0.020
 WP5      HAC    CAC       single      1.083    0.020
 WP5      HAB    CAB       single      1.083    0.020
 WP5      HAA    CAA       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
 WP5      BRA    CAH    CAQ     120.000    3.000
 WP5      BRA    CAH    CAI     120.000    3.000
 WP5      CAQ    CAH    CAI     120.000    3.000
 WP5      CAH    CAQ    HAQ     120.000    3.000
 WP5      CAH    CAQ    CAR     120.000    3.000
 WP5      HAQ    CAQ    CAR     120.000    3.000
 WP5      CAQ    CAR    HAR     120.000    3.000
 WP5      CAQ    CAR    CAS     120.000    3.000
 WP5      HAR    CAR    CAS     120.000    3.000
 WP5      CAH    CAI    HAI     120.000    3.000
 WP5      CAH    CAI    CAJ     120.000    3.000
 WP5      HAI    CAI    CAJ     120.000    3.000
 WP5      CAI    CAJ    CAS     120.000    3.000
 WP5      CAI    CAJ    CAK     120.000    3.000
 WP5      CAS    CAJ    CAK     120.000    3.000
 WP5      CAJ    CAS    NAT     120.000    3.000
 WP5      CAJ    CAS    CAR     120.000    3.000
 WP5      NAT    CAS    CAR     120.000    3.000
 WP5      CAS    NAT    CAU     120.000    3.000
 WP5      NAT    CAU    CAW     120.000    3.000
 WP5      NAT    CAU    N       120.000    3.000
 WP5      CAW    CAU    N       120.000    3.000
 WP5      CAU    CAW    HAW3    109.470    3.000
 WP5      CAU    CAW    HAW2    109.470    3.000
 WP5      CAU    CAW    HAW1    109.470    3.000
 WP5      HAW3   CAW    HAW2    109.470    3.000
 WP5      HAW3   CAW    HAW1    109.470    3.000
 WP5      HAW2   CAW    HAW1    109.470    3.000
 WP5      CAJ    CAK    HAK     109.500    3.000
 WP5      CAJ    CAK    N       109.500    3.000
 WP5      CAJ    CAK    CAE     109.500    3.000
 WP5      HAK    CAK    N       109.470    3.000
 WP5      HAK    CAK    CAE     109.470    3.000
 WP5      N      CAK    CAE     109.500    3.000
 WP5      CAK    N      CA      120.000    3.000
 WP5      CAK    N      CAU     120.000    3.000
 WP5      CA     N      CAU     120.000    3.000
 WP5      N      CA     HA1C    109.470    3.000
 WP5      N      CA     HA2C    109.470    3.000
 WP5      N      CA     C       109.500    3.000
 WP5      HA1C   CA     HA2C    107.900    3.000
 WP5      HA1C   CA     C       109.470    3.000
 WP5      HA2C   CA     C       109.470    3.000
 WP5      CA     C      O       120.500    3.000
 WP5      CA     C      OAO     120.000    3.000
 WP5      O      C      OAO     119.000    3.000
 WP5      C      OAO    CAP     120.000    3.000
 WP5      OAO    CAP    HAP3    109.470    3.000
 WP5      OAO    CAP    HAP2    109.470    3.000
 WP5      OAO    CAP    HAP1    109.470    3.000
 WP5      HAP3   CAP    HAP2    109.470    3.000
 WP5      HAP3   CAP    HAP1    109.470    3.000
 WP5      HAP2   CAP    HAP1    109.470    3.000
 WP5      CAK    CAE    CAD     120.000    3.000
 WP5      CAK    CAE    CAF     120.000    3.000
 WP5      CAD    CAE    CAF     120.000    3.000
 WP5      CAE    CAD    HAD     120.000    3.000
 WP5      CAE    CAD    CAA     120.000    3.000
 WP5      HAD    CAD    CAA     120.000    3.000
 WP5      CAD    CAA    HAA     120.000    3.000
 WP5      CAD    CAA    CAB     120.000    3.000
 WP5      HAA    CAA    CAB     120.000    3.000
 WP5      CAA    CAB    HAB     120.000    3.000
 WP5      CAA    CAB    CAC     120.000    3.000
 WP5      HAB    CAB    CAC     120.000    3.000
 WP5      CAB    CAC    HAC     120.000    3.000
 WP5      CAB    CAC    CAF     120.000    3.000
 WP5      HAC    CAC    CAF     120.000    3.000
 WP5      CAC    CAF    HAF     120.000    3.000
 WP5      CAC    CAF    CAE     120.000    3.000
 WP5      HAF    CAF    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
 WP5      CONST_1  BRA    CAH    CAQ    CAR      180.000    0.000   0
 WP5      CONST_2  CAH    CAQ    CAR    CAS        0.000    0.000   0
 WP5      CONST_3  BRA    CAH    CAI    CAJ      180.000    0.000   0
 WP5      CONST_4  CAH    CAI    CAJ    CAK      180.000    0.000   0
 WP5      CONST_5  CAI    CAJ    CAS    NAT      180.000    0.000   0
 WP5      CONST_6  CAJ    CAS    CAR    CAQ        0.000    0.000   0
 WP5      CONST_7  CAJ    CAS    NAT    CAU       30.000    0.000   0
 WP5      CONST_8  CAS    NAT    CAU    CAW      180.000    0.000   0
 WP5      var_1    NAT    CAU    CAW    HAW1     -90.006   20.000   1
 WP5      var_2    CAI    CAJ    CAK    CAE      -90.000   20.000   1
 WP5      CONST_9  CAJ    CAK    N      CA      -150.000    0.000   0
 WP5      CONST_10 CAK    N      CAU    NAT      -30.000    0.000   0
 WP5      var_3    CAK    N      CA     C        -90.267   20.000   1
 WP5      var_4    N      CA     C      OAO      179.966   20.000   3
 WP5      var_5    CA     C      OAO    CAP     -179.962   20.000   1
 WP5      var_6    C      OAO    CAP    HAP1    -179.975   20.000   1
 WP5      var_7    CAJ    CAK    CAE    CAD      -78.668   20.000   1
 WP5      CONST_11 CAK    CAE    CAF    CAC      180.000    0.000   0
 WP5      CONST_12 CAK    CAE    CAD    CAA      180.000    0.000   0
 WP5      CONST_13 CAE    CAD    CAA    CAB        0.000    0.000   0
 WP5      CONST_14 CAD    CAA    CAB    CAC        0.000    0.000   0
 WP5      CONST_15 CAA    CAB    CAC    CAF        0.000    0.000   0
 WP5      CONST_16 CAB    CAC    CAF    CAE        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
 WP5      chir_01  CAK    N      CAJ    CAE       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
 WP5      plan-1    C         0.020
 WP5      plan-1    OAO       0.020
 WP5      plan-1    O         0.020
 WP5      plan-1    CA        0.020
 WP5      plan-2    N         0.020
 WP5      plan-2    CA        0.020
 WP5      plan-2    CAU       0.020
 WP5      plan-2    CAK       0.020
 WP5      plan-2    NAT       0.020
 WP5      plan-2    CAW       0.020
 WP5      plan-2    CAS       0.020
 WP5      plan-2    CAR       0.020
 WP5      plan-2    CAJ       0.020
 WP5      plan-2    CAQ       0.020
 WP5      plan-2    CAH       0.020
 WP5      plan-2    CAI       0.020
 WP5      plan-2    HAR       0.020
 WP5      plan-2    HAQ       0.020
 WP5      plan-2    BRA       0.020
 WP5      plan-2    HAI       0.020
 WP5      plan-3    CAE       0.020
 WP5      plan-3    CAK       0.020
 WP5      plan-3    CAF       0.020
 WP5      plan-3    CAD       0.020
 WP5      plan-3    CAC       0.020
 WP5      plan-3    CAB       0.020
 WP5      plan-3    CAA       0.020
 WP5      plan-3    HAF       0.020
 WP5      plan-3    HAC       0.020
 WP5      plan-3    HAB       0.020
 WP5      plan-3    HAA       0.020
 WP5      plan-3    HAD       0.020
# ------------------------------------------------------
