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
PHK      PHK '(2R,3S)-3-AMINO-1-CHLORO-4-PHENYL-BU' non-polymer        27  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHK
#
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
 PHK           CL     CL   CL        0.000      0.000    0.000    0.000
 PHK           C1     C    CH2       0.000     -1.666    0.078    0.685
 PHK           H11    H    H         0.000     -1.776    0.994    1.270
 PHK           H12    H    H         0.000     -1.835   -0.787    1.331
 PHK           C      C    CH1       0.000     -2.687    0.073   -0.454
 PHK           H      H    H         0.000     -2.517   -0.803   -1.095
 PHK           O      O    OH1       0.000     -2.541    1.265   -1.228
 PHK           H9     H    H         0.000     -2.692    2.036   -0.664
 PHK           CA     C    CH1       0.000     -4.100    0.013    0.129
 PHK           H8     H    H         0.000     -4.212   -0.904    0.725
 PHK           N      N    NH2       0.000     -4.328    1.185    0.986
 PHK           H14    H    H         0.000     -5.130    1.785    0.830
 PHK           H13    H    H         0.000     -3.685    1.402    1.738
 PHK           CB     C    CH2       0.000     -5.122    0.009   -1.011
 PHK           H6     H    H         0.000     -4.898   -0.810   -1.697
 PHK           H7     H    H         0.000     -5.070    0.958   -1.548
 PHK           CG     C    CR6       0.000     -6.506   -0.174   -0.444
 PHK           CD2    C    CR16      0.000     -7.027   -1.445   -0.288
 PHK           H5     H    H         0.000     -6.442   -2.310   -0.577
 PHK           CE2    C    CR16      0.000     -8.295   -1.613    0.236
 PHK           H4     H    H         0.000     -8.701   -2.609    0.365
 PHK           CZ     C    CR16      0.000     -9.046   -0.510    0.596
 PHK           H3     H    H         0.000    -10.040   -0.641    1.003
 PHK           CE1    C    CR16      0.000     -8.527    0.761    0.435
 PHK           H2     H    H         0.000     -9.116    1.626    0.717
 PHK           CD1    C    CR16      0.000     -7.258    0.930   -0.084
 PHK           H1     H    H         0.000     -6.852    1.926   -0.209
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
 PHK      CL     n/a    C1     START
 PHK      C1     CL     C      .
 PHK      H11    C1     .      .
 PHK      H12    C1     .      .
 PHK      C      C1     CA     .
 PHK      H      C      .      .
 PHK      O      C      H9     .
 PHK      H9     O      .      .
 PHK      CA     C      CB     .
 PHK      H8     CA     .      .
 PHK      N      CA     H13    .
 PHK      H14    N      .      .
 PHK      H13    N      .      .
 PHK      CB     CA     CG     .
 PHK      H6     CB     .      .
 PHK      H7     CB     .      .
 PHK      CG     CB     CD2    .
 PHK      CD2    CG     CE2    .
 PHK      H5     CD2    .      .
 PHK      CE2    CD2    CZ     .
 PHK      H4     CE2    .      .
 PHK      CZ     CE2    CE1    .
 PHK      H3     CZ     .      .
 PHK      CE1    CZ     CD1    .
 PHK      H2     CE1    .      .
 PHK      CD1    CE1    H1     .
 PHK      H1     CD1    .      END
 PHK      CG     CD1    .    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
 PHK      CG     CB        single      1.511    0.020
 PHK      CB     CA        single      1.524    0.020
 PHK      H6     CB        single      1.092    0.020
 PHK      H7     CB        single      1.092    0.020
 PHK      CG     CD1       double      1.390    0.020
 PHK      CD2    CG        single      1.390    0.020
 PHK      CD1    CE1       single      1.390    0.020
 PHK      H1     CD1       single      1.083    0.020
 PHK      CE2    CD2       double      1.390    0.020
 PHK      H5     CD2       single      1.083    0.020
 PHK      CE1    CZ        double      1.390    0.020
 PHK      H2     CE1       single      1.083    0.020
 PHK      CZ     CE2       single      1.390    0.020
 PHK      H4     CE2       single      1.083    0.020
 PHK      H3     CZ        single      1.083    0.020
 PHK      O      C         single      1.432    0.020
 PHK      H9     O         single      0.967    0.020
 PHK      C1     CL        single      1.790    0.020
 PHK      C      C1        single      1.524    0.020
 PHK      H11    C1        single      1.092    0.020
 PHK      H12    C1        single      1.092    0.020
 PHK      CA     C         single      1.524    0.020
 PHK      H      C         single      1.099    0.020
 PHK      N      CA        single      1.450    0.020
 PHK      H13    N         single      1.010    0.020
 PHK      H14    N         single      1.010    0.020
 PHK      H8     CA        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
 PHK      CL     C1     H11     109.500    3.000
 PHK      CL     C1     H12     109.500    3.000
 PHK      CL     C1     C       109.500    3.000
 PHK      H11    C1     H12     107.900    3.000
 PHK      H11    C1     C       109.470    3.000
 PHK      H12    C1     C       109.470    3.000
 PHK      C1     C      H       108.340    3.000
 PHK      C1     C      O       109.470    3.000
 PHK      C1     C      CA      111.000    3.000
 PHK      H      C      O       109.470    3.000
 PHK      H      C      CA      108.340    3.000
 PHK      O      C      CA      109.470    3.000
 PHK      C      O      H9      109.470    3.000
 PHK      C      CA     H8      108.340    3.000
 PHK      C      CA     N       109.470    3.000
 PHK      C      CA     CB      111.000    3.000
 PHK      H8     CA     N       109.470    3.000
 PHK      H8     CA     CB      108.340    3.000
 PHK      N      CA     CB      109.470    3.000
 PHK      CA     N      H14     120.000    3.000
 PHK      CA     N      H13     120.000    3.000
 PHK      H14    N      H13     120.000    3.000
 PHK      CA     CB     H6      109.470    3.000
 PHK      CA     CB     H7      109.470    3.000
 PHK      CA     CB     CG      109.470    3.000
 PHK      H6     CB     H7      107.900    3.000
 PHK      H6     CB     CG      109.470    3.000
 PHK      H7     CB     CG      109.470    3.000
 PHK      CB     CG     CD2     120.000    3.000
 PHK      CB     CG     CD1     120.000    3.000
 PHK      CD2    CG     CD1     120.000    3.000
 PHK      CG     CD2    H5      120.000    3.000
 PHK      CG     CD2    CE2     120.000    3.000
 PHK      H5     CD2    CE2     120.000    3.000
 PHK      CD2    CE2    H4      120.000    3.000
 PHK      CD2    CE2    CZ      120.000    3.000
 PHK      H4     CE2    CZ      120.000    3.000
 PHK      CE2    CZ     H3      120.000    3.000
 PHK      CE2    CZ     CE1     120.000    3.000
 PHK      H3     CZ     CE1     120.000    3.000
 PHK      CZ     CE1    H2      120.000    3.000
 PHK      CZ     CE1    CD1     120.000    3.000
 PHK      H2     CE1    CD1     120.000    3.000
 PHK      CE1    CD1    H1      120.000    3.000
 PHK      CE1    CD1    CG      120.000    3.000
 PHK      H1     CD1    CG      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
 PHK      var_1    CL     C1     C      CA       174.950   20.000   3
 PHK      var_2    C1     C      O      H9       -60.036   20.000   1
 PHK      var_3    C1     C      CA     CB       179.962   20.000   3
 PHK      var_4    C      CA     N      H13      -53.788   20.000   1
 PHK      var_5    C      CA     CB     CG       175.022   20.000   3
 PHK      var_6    CA     CB     CG     CD2      -90.242   20.000   2
 PHK      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PHK      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PHK      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PHK      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 PHK      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PHK      CONST_6  CZ     CE1    CD1    CG         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
 PHK      chir_01  C      O      C1     CA        negativ
 PHK      chir_02  CA     CB     C      N         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
 PHK      plan-1    CG        0.020
 PHK      plan-1    CB        0.020
 PHK      plan-1    CD1       0.020
 PHK      plan-1    CD2       0.020
 PHK      plan-1    CE1       0.020
 PHK      plan-1    CE2       0.020
 PHK      plan-1    CZ        0.020
 PHK      plan-1    H1        0.020
 PHK      plan-1    H5        0.020
 PHK      plan-1    H2        0.020
 PHK      plan-1    H4        0.020
 PHK      plan-1    H3        0.020
 PHK      plan-2    N         0.020
 PHK      plan-2    CA        0.020
 PHK      plan-2    H13       0.020
 PHK      plan-2    H14       0.020
# ------------------------------------------------------
