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
LSW      LSW 'N~2~-[(1S)-1-carboxy-3-phenylpropyl]' non-polymer        68  36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LSW
#
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
 LSW           OXT    O    OC       -0.500      0.000    0.000    0.000
 LSW           C      C    C         0.000     -0.951    0.738   -0.341
 LSW           O      O    OC       -0.500     -0.777    1.972   -0.449
 LSW           CA     C    CH1       0.000     -2.305    0.140   -0.626
 LSW           HA     H    H         0.000     -2.467   -0.728    0.028
 LSW           CB     C    CH2       0.000     -2.367   -0.304   -2.089
 LSW           HB     H    H         0.000     -1.537   -0.982   -2.299
 LSW           HBA    H    H         0.000     -2.294    0.572   -2.738
 LSW           CAT    C    CH2       0.000     -3.693   -1.022   -2.347
 LSW           HAT    H    H         0.000     -4.522   -0.343   -2.136
 LSW           HATA   H    H         0.000     -3.765   -1.896   -1.696
 LSW           CBD    C    CR6       0.000     -3.755   -1.460   -3.787
 LSW           CAL    C    CR16      0.000     -3.275   -2.704   -4.153
 LSW           HAL    H    H         0.000     -2.855   -3.364   -3.405
 LSW           CAH    C    CR16      0.000     -3.333   -3.106   -5.475
 LSW           HAH    H    H         0.000     -2.957   -4.080   -5.762
 LSW           CAM    C    CR16      0.000     -4.287   -0.616   -4.744
 LSW           HAM    H    H         0.000     -4.658    0.361   -4.459
 LSW           CAI    C    CR16      0.000     -4.344   -1.017   -6.066
 LSW           HAI    H    H         0.000     -4.759   -0.354   -6.816
 LSW           CAG    C    CR16      0.000     -3.870   -2.264   -6.431
 LSW           HAG    H    H         0.000     -3.920   -2.581   -7.465
 LSW           N      N    NH1       0.000     -3.347    1.145   -0.374
 LSW           HN     H    H         0.000     -3.764    1.727   -1.086
 LSW           CBI    C    CH1       0.000     -3.702    1.189    1.050
 LSW           HBI    H    H         0.000     -2.805    1.002    1.657
 LSW           CAU    C    CH2       0.000     -4.270    2.568    1.392
 LSW           HAU    H    H         0.000     -4.584    2.583    2.438
 LSW           HAUA   H    H         0.000     -5.131    2.775    0.752
 LSW           CAS    C    CH2       0.000     -3.195    3.634    1.164
 LSW           HAS    H    H         0.000     -2.844    3.580    0.132
 LSW           HASA   H    H         0.000     -2.358    3.456    1.842
 LSW           CAR    C    CH2       0.000     -3.786    5.019    1.433
 LSW           HAR    H    H         0.000     -4.138    5.070    2.465
 LSW           HARA   H    H         0.000     -4.624    5.194    0.755
 LSW           CAQ    C    CH2       0.000     -2.712    6.084    1.205
 LSW           HAQ    H    H         0.000     -2.361    6.031    0.173
 LSW           HAQA   H    H         0.000     -1.874    5.906    1.883
 LSW           NAA    N    NH2       0.000     -3.278    7.414    1.464
 LSW           HNAB   H    H         0.000     -3.242    8.133    0.750
 LSW           HNAA   H    H         0.000     -3.708    7.622    2.357
 LSW           CBC    C    C         0.000     -4.736    0.133    1.343
 LSW           OAD    O    O         0.000     -5.138   -0.586    0.453
 LSW           NAX    N    NH1       0.000     -5.214   -0.013    2.594
 LSW           HNAX   H    H         0.000     -4.879    0.586    3.336
 LSW           CBJ    C    CH1       0.000     -6.220   -1.039    2.879
 LSW           HBJ    H    H         0.000     -6.027   -1.923    2.255
 LSW           CBB    C    C         0.000     -7.592   -0.498    2.573
 LSW           OAF    O    OC       -0.500     -8.602   -1.216    2.747
 LSW           OAC    O    OC       -0.500     -7.722    0.670    2.144
 LSW           CAW    C    CH2       0.000     -6.145   -1.431    4.356
 LSW           HAW    H    H         0.000     -6.952   -2.129    4.588
 LSW           HAWA   H    H         0.000     -6.249   -0.537    4.975
 LSW           CBE    C    CR5       0.000     -4.816   -2.086    4.636
 LSW           CBG    C    CR56      0.000     -3.559   -1.404    4.950
 LSW           CAO    C    CR16      0.000     -3.186   -0.065    5.076
 LSW           HAO    H    H         0.000     -3.919    0.719    4.934
 LSW           CAK    C    CR16      0.000     -1.891    0.253    5.377
 LSW           HAK    H    H         0.000     -1.603    1.292    5.474
 LSW           CBF    C    CR56      0.000     -2.600   -2.419    5.124
 LSW           NXZ    N    NR15      0.000     -3.242   -3.622    4.936
 LSW           HNXZ   H    H         0.000     -2.793   -4.557    5.007
 LSW           CAP    C    CR15      0.000     -4.561   -3.404    4.641
 LSW           HAP    H    H         0.000     -5.290   -4.179    4.441
 LSW           CAN    C    CR16      0.000     -1.289   -2.073    5.436
 LSW           HAN    H    H         0.000     -0.542   -2.844    5.581
 LSW           CAJ    C    CR16      0.000     -0.944   -0.745    5.561
 LSW           HAJ    H    H         0.000      0.077   -0.476    5.805
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
 LSW      OXT    n/a    C      START
 LSW      C      OXT    CA     .
 LSW      O      C      .      .
 LSW      CA     C      N      .
 LSW      HA     CA     .      .
 LSW      CB     CA     CAT    .
 LSW      HB     CB     .      .
 LSW      HBA    CB     .      .
 LSW      CAT    CB     CBD    .
 LSW      HAT    CAT    .      .
 LSW      HATA   CAT    .      .
 LSW      CBD    CAT    CAM    .
 LSW      CAL    CBD    CAH    .
 LSW      HAL    CAL    .      .
 LSW      CAH    CAL    HAH    .
 LSW      HAH    CAH    .      .
 LSW      CAM    CBD    CAI    .
 LSW      HAM    CAM    .      .
 LSW      CAI    CAM    CAG    .
 LSW      HAI    CAI    .      .
 LSW      CAG    CAI    HAG    .
 LSW      HAG    CAG    .      .
 LSW      N      CA     CBI    .
 LSW      HN     N      .      .
 LSW      CBI    N      CBC    .
 LSW      HBI    CBI    .      .
 LSW      CAU    CBI    CAS    .
 LSW      HAU    CAU    .      .
 LSW      HAUA   CAU    .      .
 LSW      CAS    CAU    CAR    .
 LSW      HAS    CAS    .      .
 LSW      HASA   CAS    .      .
 LSW      CAR    CAS    CAQ    .
 LSW      HAR    CAR    .      .
 LSW      HARA   CAR    .      .
 LSW      CAQ    CAR    NAA    .
 LSW      HAQ    CAQ    .      .
 LSW      HAQA   CAQ    .      .
 LSW      NAA    CAQ    HNAA   .
 LSW      HNAB   NAA    .      .
 LSW      HNAA   NAA    .      .
 LSW      CBC    CBI    NAX    .
 LSW      OAD    CBC    .      .
 LSW      NAX    CBC    CBJ    .
 LSW      HNAX   NAX    .      .
 LSW      CBJ    NAX    CAW    .
 LSW      HBJ    CBJ    .      .
 LSW      CBB    CBJ    OAC    .
 LSW      OAF    CBB    .      .
 LSW      OAC    CBB    .      .
 LSW      CAW    CBJ    CBE    .
 LSW      HAW    CAW    .      .
 LSW      HAWA   CAW    .      .
 LSW      CBE    CAW    CBG    .
 LSW      CBG    CBE    CBF    .
 LSW      CAO    CBG    CAK    .
 LSW      HAO    CAO    .      .
 LSW      CAK    CAO    HAK    .
 LSW      HAK    CAK    .      .
 LSW      CBF    CBG    CAN    .
 LSW      NXZ    CBF    CAP    .
 LSW      HNXZ   NXZ    .      .
 LSW      CAP    NXZ    HAP    .
 LSW      HAP    CAP    .      .
 LSW      CAN    CBF    CAJ    .
 LSW      HAN    CAN    .      .
 LSW      CAJ    CAN    HAJ    .
 LSW      HAJ    CAJ    .      END
 LSW      CAG    CAH    .    ADD
 LSW      CAJ    CAK    .    ADD
 LSW      CAP    CBE    .    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
 LSW      O      C         deloc       1.250    0.020
 LSW      CA     C         single      1.500    0.020
 LSW      C      OXT       deloc       1.250    0.020
 LSW      CBI    N         single      1.450    0.020
 LSW      N      CA        single      1.450    0.020
 LSW      HN     N         single      1.010    0.020
 LSW      CB     CA        single      1.524    0.020
 LSW      HA     CA        single      1.099    0.020
 LSW      CAT    CB        single      1.524    0.020
 LSW      HB     CB        single      1.092    0.020
 LSW      HBA    CB        single      1.092    0.020
 LSW      NAA    CAQ       single      1.450    0.020
 LSW      HNAA   NAA       single      1.010    0.020
 LSW      HNAB   NAA       single      1.010    0.020
 LSW      OAC    CBB       deloc       1.250    0.020
 LSW      OAD    CBC       double      1.220    0.020
 LSW      OAF    CBB       deloc       1.250    0.020
 LSW      CAG    CAH       double      1.390    0.020
 LSW      CAG    CAI       single      1.390    0.020
 LSW      HAG    CAG       single      1.083    0.020
 LSW      CAH    CAL       single      1.390    0.020
 LSW      HAH    CAH       single      1.083    0.020
 LSW      CAI    CAM       double      1.390    0.020
 LSW      HAI    CAI       single      1.083    0.020
 LSW      CAJ    CAN       double      1.390    0.020
 LSW      CAJ    CAK       single      1.390    0.020
 LSW      HAJ    CAJ       single      1.083    0.020
 LSW      CAK    CAO       double      1.390    0.020
 LSW      HAK    CAK       single      1.083    0.020
 LSW      CAL    CBD       double      1.390    0.020
 LSW      HAL    CAL       single      1.083    0.020
 LSW      CAM    CBD       single      1.390    0.020
 LSW      HAM    CAM       single      1.083    0.020
 LSW      CAN    CBF       single      1.390    0.020
 LSW      HAN    CAN       single      1.083    0.020
 LSW      CAO    CBG       single      1.390    0.020
 LSW      HAO    CAO       single      1.083    0.020
 LSW      CAP    NXZ       single      1.350    0.020
 LSW      CAP    CBE       double      1.387    0.020
 LSW      HAP    CAP       single      1.083    0.020
 LSW      CAQ    CAR       single      1.524    0.020
 LSW      HAQ    CAQ       single      1.092    0.020
 LSW      HAQA   CAQ       single      1.092    0.020
 LSW      CAR    CAS       single      1.524    0.020
 LSW      HAR    CAR       single      1.092    0.020
 LSW      HARA   CAR       single      1.092    0.020
 LSW      CAS    CAU       single      1.524    0.020
 LSW      HAS    CAS       single      1.092    0.020
 LSW      HASA   CAS       single      1.092    0.020
 LSW      CBD    CAT       single      1.511    0.020
 LSW      HAT    CAT       single      1.092    0.020
 LSW      HATA   CAT       single      1.092    0.020
 LSW      CAU    CBI       single      1.524    0.020
 LSW      HAU    CAU       single      1.092    0.020
 LSW      HAUA   CAU       single      1.092    0.020
 LSW      CBE    CAW       single      1.510    0.020
 LSW      CAW    CBJ       single      1.524    0.020
 LSW      HAW    CAW       single      1.092    0.020
 LSW      HAWA   CAW       single      1.092    0.020
 LSW      CBJ    NAX       single      1.450    0.020
 LSW      NAX    CBC       single      1.330    0.020
 LSW      HNAX   NAX       single      1.010    0.020
 LSW      CBB    CBJ       single      1.500    0.020
 LSW      CBC    CBI       single      1.500    0.020
 LSW      CBG    CBE       single      1.490    0.020
 LSW      NXZ    CBF       single      1.340    0.020
 LSW      CBF    CBG       double      1.490    0.020
 LSW      HBI    CBI       single      1.099    0.020
 LSW      HBJ    CBJ       single      1.099    0.020
 LSW      HNXZ   NXZ       single      1.040    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
 LSW      OXT    C      O       123.000    3.000
 LSW      OXT    C      CA      118.500    3.000
 LSW      O      C      CA      118.500    3.000
 LSW      C      CA     HA      108.810    3.000
 LSW      C      CA     CB      109.470    3.000
 LSW      C      CA     N       111.600    3.000
 LSW      HA     CA     CB      108.340    3.000
 LSW      HA     CA     N       108.550    3.000
 LSW      CB     CA     N       110.000    3.000
 LSW      CA     CB     HB      109.470    3.000
 LSW      CA     CB     HBA     109.470    3.000
 LSW      CA     CB     CAT     111.000    3.000
 LSW      HB     CB     HBA     107.900    3.000
 LSW      HB     CB     CAT     109.470    3.000
 LSW      HBA    CB     CAT     109.470    3.000
 LSW      CB     CAT    HAT     109.470    3.000
 LSW      CB     CAT    HATA    109.470    3.000
 LSW      CB     CAT    CBD     109.470    3.000
 LSW      HAT    CAT    HATA    107.900    3.000
 LSW      HAT    CAT    CBD     109.470    3.000
 LSW      HATA   CAT    CBD     109.470    3.000
 LSW      CAT    CBD    CAL     120.000    3.000
 LSW      CAT    CBD    CAM     120.000    3.000
 LSW      CAL    CBD    CAM     120.000    3.000
 LSW      CBD    CAL    HAL     120.000    3.000
 LSW      CBD    CAL    CAH     120.000    3.000
 LSW      HAL    CAL    CAH     120.000    3.000
 LSW      CAL    CAH    HAH     120.000    3.000
 LSW      CAL    CAH    CAG     120.000    3.000
 LSW      HAH    CAH    CAG     120.000    3.000
 LSW      CBD    CAM    HAM     120.000    3.000
 LSW      CBD    CAM    CAI     120.000    3.000
 LSW      HAM    CAM    CAI     120.000    3.000
 LSW      CAM    CAI    HAI     120.000    3.000
 LSW      CAM    CAI    CAG     120.000    3.000
 LSW      HAI    CAI    CAG     120.000    3.000
 LSW      CAI    CAG    HAG     120.000    3.000
 LSW      CAI    CAG    CAH     120.000    3.000
 LSW      HAG    CAG    CAH     120.000    3.000
 LSW      CA     N      HN      118.500    3.000
 LSW      CA     N      CBI     120.000    3.000
 LSW      HN     N      CBI     118.500    3.000
 LSW      N      CBI    HBI     108.550    3.000
 LSW      N      CBI    CAU     110.000    3.000
 LSW      N      CBI    CBC     111.600    3.000
 LSW      HBI    CBI    CAU     108.340    3.000
 LSW      HBI    CBI    CBC     108.810    3.000
 LSW      CAU    CBI    CBC     109.470    3.000
 LSW      CBI    CAU    HAU     109.470    3.000
 LSW      CBI    CAU    HAUA    109.470    3.000
 LSW      CBI    CAU    CAS     111.000    3.000
 LSW      HAU    CAU    HAUA    107.900    3.000
 LSW      HAU    CAU    CAS     109.470    3.000
 LSW      HAUA   CAU    CAS     109.470    3.000
 LSW      CAU    CAS    HAS     109.470    3.000
 LSW      CAU    CAS    HASA    109.470    3.000
 LSW      CAU    CAS    CAR     111.000    3.000
 LSW      HAS    CAS    HASA    107.900    3.000
 LSW      HAS    CAS    CAR     109.470    3.000
 LSW      HASA   CAS    CAR     109.470    3.000
 LSW      CAS    CAR    HAR     109.470    3.000
 LSW      CAS    CAR    HARA    109.470    3.000
 LSW      CAS    CAR    CAQ     111.000    3.000
 LSW      HAR    CAR    HARA    107.900    3.000
 LSW      HAR    CAR    CAQ     109.470    3.000
 LSW      HARA   CAR    CAQ     109.470    3.000
 LSW      CAR    CAQ    HAQ     109.470    3.000
 LSW      CAR    CAQ    HAQA    109.470    3.000
 LSW      CAR    CAQ    NAA     109.470    3.000
 LSW      HAQ    CAQ    HAQA    107.900    3.000
 LSW      HAQ    CAQ    NAA     109.470    3.000
 LSW      HAQA   CAQ    NAA     109.470    3.000
 LSW      CAQ    NAA    HNAB    120.000    3.000
 LSW      CAQ    NAA    HNAA    120.000    3.000
 LSW      HNAB   NAA    HNAA    120.000    3.000
 LSW      CBI    CBC    OAD     120.500    3.000
 LSW      CBI    CBC    NAX     116.500    3.000
 LSW      OAD    CBC    NAX     123.000    3.000
 LSW      CBC    NAX    HNAX    120.000    3.000
 LSW      CBC    NAX    CBJ     121.500    3.000
 LSW      HNAX   NAX    CBJ     118.500    3.000
 LSW      NAX    CBJ    HBJ     108.550    3.000
 LSW      NAX    CBJ    CBB     111.600    3.000
 LSW      NAX    CBJ    CAW     110.000    3.000
 LSW      HBJ    CBJ    CBB     108.810    3.000
 LSW      HBJ    CBJ    CAW     108.340    3.000
 LSW      CBB    CBJ    CAW     109.470    3.000
 LSW      CBJ    CBB    OAF     118.500    3.000
 LSW      CBJ    CBB    OAC     118.500    3.000
 LSW      OAF    CBB    OAC     123.000    3.000
 LSW      CBJ    CAW    HAW     109.470    3.000
 LSW      CBJ    CAW    HAWA    109.470    3.000
 LSW      CBJ    CAW    CBE     109.470    3.000
 LSW      HAW    CAW    HAWA    107.900    3.000
 LSW      HAW    CAW    CBE     109.470    3.000
 LSW      HAWA   CAW    CBE     109.470    3.000
 LSW      CAW    CBE    CBG     126.000    3.000
 LSW      CAW    CBE    CAP     126.000    3.000
 LSW      CBG    CBE    CAP     108.000    3.000
 LSW      CBE    CBG    CAO     126.000    3.000
 LSW      CBE    CBG    CBF     108.000    3.000
 LSW      CAO    CBG    CBF     120.000    3.000
 LSW      CBG    CAO    HAO     120.000    3.000
 LSW      CBG    CAO    CAK     120.000    3.000
 LSW      HAO    CAO    CAK     120.000    3.000
 LSW      CAO    CAK    HAK     120.000    3.000
 LSW      CAO    CAK    CAJ     120.000    3.000
 LSW      HAK    CAK    CAJ     120.000    3.000
 LSW      CBG    CBF    NXZ     108.000    3.000
 LSW      CBG    CBF    CAN     120.000    3.000
 LSW      NXZ    CBF    CAN     132.000    3.000
 LSW      CBF    NXZ    HNXZ    126.000    3.000
 LSW      CBF    NXZ    CAP     108.000    3.000
 LSW      HNXZ   NXZ    CAP     126.000    3.000
 LSW      NXZ    CAP    HAP     126.000    3.000
 LSW      NXZ    CAP    CBE     108.000    3.000
 LSW      HAP    CAP    CBE     126.000    3.000
 LSW      CBF    CAN    HAN     120.000    3.000
 LSW      CBF    CAN    CAJ     120.000    3.000
 LSW      HAN    CAN    CAJ     120.000    3.000
 LSW      CAN    CAJ    HAJ     120.000    3.000
 LSW      CAN    CAJ    CAK     120.000    3.000
 LSW      HAJ    CAJ    CAK     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
 LSW      var_1    OXT    C      CA     N        153.267   20.000   3
 LSW      var_2    C      CA     CB     CAT      174.987   20.000   3
 LSW      var_3    CA     CB     CAT    CBD     -179.991   20.000   3
 LSW      var_4    CB     CAT    CBD    CAM      -89.712   20.000   2
 LSW      CONST_1  CAT    CBD    CAL    CAH      180.000    0.000   0
 LSW      CONST_2  CBD    CAL    CAH    CAG        0.000    0.000   0
 LSW      CONST_3  CAT    CBD    CAM    CAI      180.000    0.000   0
 LSW      CONST_4  CBD    CAM    CAI    CAG        0.000    0.000   0
 LSW      CONST_5  CAM    CAI    CAG    CAH        0.000    0.000   0
 LSW      CONST_6  CAI    CAG    CAH    CAL        0.000    0.000   0
 LSW      var_5    C      CA     N      CBI      -83.582   20.000   3
 LSW      var_6    CA     N      CBI    CBC      -84.918   20.000   3
 LSW      var_7    N      CBI    CAU    CAS      -62.984   20.000   3
 LSW      var_8    CBI    CAU    CAS    CAR      176.968   20.000   3
 LSW      var_9    CAU    CAS    CAR    CAQ     -179.986   20.000   3
 LSW      var_10   CAS    CAR    CAQ    NAA     -179.976   20.000   3
 LSW      var_11   CAR    CAQ    NAA    HNAA      56.023   20.000   1
 LSW      var_12   N      CBI    CBC    NAX      179.982   20.000   3
 LSW      CONST_7  CBI    CBC    NAX    CBJ      180.000    0.000   0
 LSW      var_13   CBC    NAX    CBJ    CAW      155.043   20.000   3
 LSW      var_14   NAX    CBJ    CBB    OAC        0.046   20.000   3
 LSW      var_15   NAX    CBJ    CAW    CBE      -64.992   20.000   3
 LSW      var_16   CBJ    CAW    CBE    CBG       84.835   20.000   2
 LSW      CONST_8  CAW    CBE    CBG    CBF      180.000    0.000   0
 LSW      CONST_9  CBE    CBG    CAO    CAK      180.000    0.000   0
 LSW      CONST_10 CBG    CAO    CAK    CAJ        0.000    0.000   0
 LSW      CONST_11 CBE    CBG    CBF    CAN      180.000    0.000   0
 LSW      CONST_12 CBG    CBF    NXZ    CAP        0.000    0.000   0
 LSW      CONST_13 CBF    NXZ    CAP    CBE        0.000    0.000   0
 LSW      CONST_14 NXZ    CAP    CBE    CAW      180.000    0.000   0
 LSW      CONST_15 CBG    CBF    CAN    CAJ        0.000    0.000   0
 LSW      CONST_16 CBF    CAN    CAJ    CAK        0.000    0.000   0
 LSW      CONST_17 CAN    CAJ    CAK    CAO        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
 LSW      chir_01  CA     C      N      CB        negativ
 LSW      chir_02  CBI    N      CAU    CBC       negativ
 LSW      chir_03  CBJ    CAW    NAX    CBB       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
 LSW      plan-1    C         0.020
 LSW      plan-1    O         0.020
 LSW      plan-1    CA        0.020
 LSW      plan-1    OXT       0.020
 LSW      plan-2    N         0.020
 LSW      plan-2    CA        0.020
 LSW      plan-2    CBI       0.020
 LSW      plan-2    HN        0.020
 LSW      plan-3    NAA       0.020
 LSW      plan-3    CAQ       0.020
 LSW      plan-3    HNAA      0.020
 LSW      plan-3    HNAB      0.020
 LSW      plan-4    CAG       0.020
 LSW      plan-4    CAH       0.020
 LSW      plan-4    CAI       0.020
 LSW      plan-4    HAG       0.020
 LSW      plan-4    CAL       0.020
 LSW      plan-4    CAM       0.020
 LSW      plan-4    CBD       0.020
 LSW      plan-4    HAH       0.020
 LSW      plan-4    HAI       0.020
 LSW      plan-4    HAL       0.020
 LSW      plan-4    HAM       0.020
 LSW      plan-4    CAT       0.020
 LSW      plan-5    CAJ       0.020
 LSW      plan-5    CAK       0.020
 LSW      plan-5    CAN       0.020
 LSW      plan-5    HAJ       0.020
 LSW      plan-5    CAO       0.020
 LSW      plan-5    HAK       0.020
 LSW      plan-5    CBF       0.020
 LSW      plan-5    HAN       0.020
 LSW      plan-5    CBG       0.020
 LSW      plan-5    HAO       0.020
 LSW      plan-5    CAP       0.020
 LSW      plan-5    CBE       0.020
 LSW      plan-5    NXZ       0.020
 LSW      plan-5    HAP       0.020
 LSW      plan-5    CAW       0.020
 LSW      plan-5    HNXZ      0.020
 LSW      plan-6    NAX       0.020
 LSW      plan-6    CBC       0.020
 LSW      plan-6    CBJ       0.020
 LSW      plan-6    HNAX      0.020
 LSW      plan-7    CBB       0.020
 LSW      plan-7    OAC       0.020
 LSW      plan-7    OAF       0.020
 LSW      plan-7    CBJ       0.020
 LSW      plan-8    CBC       0.020
 LSW      plan-8    OAD       0.020
 LSW      plan-8    NAX       0.020
 LSW      plan-8    CBI       0.020
 LSW      plan-8    HNAX      0.020
# ------------------------------------------------------
