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
PRQ      PRQ '(3S)-3-amino-3-(2-nitrophenyl)propan' non-polymer        24  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRQ
#
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
 PRQ           OXT    O    OC       -0.500      0.000    0.000    0.000
 PRQ           CAE    C    C         0.000     -0.004   -1.229   -0.231
 PRQ           OAB    O    OC       -0.500     -1.116   -1.740   -0.491
 PRQ           CAJ    C    CH2       0.000      1.304   -2.007   -0.542
 PRQ           HAJ1   H    H         0.000      1.920   -2.002    0.360
 PRQ           HAJ2   H    H         0.000      1.827   -1.476   -1.341
 PRQ           CAM    C    CH1       0.000      1.042   -3.449   -0.974
 PRQ           HAM    H    H         0.000      0.287   -3.462   -1.772
 PRQ           NAA    N    NH2       0.000      0.555   -4.219    0.176
 PRQ           HAA2   H    H         0.000     -0.280   -4.786    0.094
 PRQ           HAA1   H    H         0.000      1.051   -4.188    1.059
 PRQ           CAK    C    CR6       0.000      2.349   -4.040   -1.497
 PRQ           CAL    C    CR6       0.000      2.717   -3.855   -2.830
 PRQ           NAN    N    N         1.000      1.944   -3.159   -3.660
 PRQ           OAC    O    O         0.000      1.005   -3.775   -4.418
 PRQ           OAD    O    O        -1.000      2.086   -1.809   -3.745
 PRQ           CAI    C    CR16      0.000      3.912   -4.394   -3.296
 PRQ           HAI    H    H         0.000      4.199   -4.250   -4.330
 PRQ           CAG    C    CR16      0.000      4.740   -5.116   -2.444
 PRQ           HAG    H    H         0.000      5.668   -5.534   -2.815
 PRQ           CAF    C    CR16      0.000      4.375   -5.300   -1.116
 PRQ           HAF    H    H         0.000      5.018   -5.860   -0.449
 PRQ           CAH    C    CR16      0.000      3.181   -4.764   -0.646
 PRQ           HAH    H    H         0.000      2.897   -4.910    0.389
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
 PRQ      OXT    n/a    CAE    START
 PRQ      CAE    OXT    CAJ    .
 PRQ      OAB    CAE    .      .
 PRQ      CAJ    CAE    CAM    .
 PRQ      HAJ1   CAJ    .      .
 PRQ      HAJ2   CAJ    .      .
 PRQ      CAM    CAJ    CAK    .
 PRQ      HAM    CAM    .      .
 PRQ      NAA    CAM    HAA1   .
 PRQ      HAA2   NAA    .      .
 PRQ      HAA1   NAA    .      .
 PRQ      CAK    CAM    CAL    .
 PRQ      CAL    CAK    CAI    .
 PRQ      NAN    CAL    OAD    .
 PRQ      OAC    NAN    .      .
 PRQ      OAD    NAN    .      .
 PRQ      CAI    CAL    CAG    .
 PRQ      HAI    CAI    .      .
 PRQ      CAG    CAI    CAF    .
 PRQ      HAG    CAG    .      .
 PRQ      CAF    CAG    CAH    .
 PRQ      HAF    CAF    .      .
 PRQ      CAH    CAF    HAH    .
 PRQ      HAH    CAH    .      END
 PRQ      CAK    CAH    .    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
 PRQ      OAB    CAE       deloc       1.250    0.020
 PRQ      CAJ    CAE       single      1.510    0.020
 PRQ      CAE    OXT       deloc       1.250    0.020
 PRQ      CAM    CAJ       single      1.524    0.020
 PRQ      NAA    CAM       single      1.450    0.020
 PRQ      CAK    CAM       single      1.480    0.020
 PRQ      CAK    CAH       single      1.390    0.020
 PRQ      CAL    CAK       double      1.487    0.020
 PRQ      CAH    CAF       double      1.390    0.020
 PRQ      CAF    CAG       single      1.390    0.020
 PRQ      CAG    CAI       double      1.390    0.020
 PRQ      CAI    CAL       single      1.390    0.020
 PRQ      NAN    CAL       single      1.400    0.020
 PRQ      OAD    NAN       single      1.400    0.020
 PRQ      OAC    NAN       double      1.220    0.020
 PRQ      HAJ1   CAJ       single      1.092    0.020
 PRQ      HAJ2   CAJ       single      1.092    0.020
 PRQ      HAM    CAM       single      1.099    0.020
 PRQ      HAA1   NAA       single      1.010    0.020
 PRQ      HAA2   NAA       single      1.010    0.020
 PRQ      HAH    CAH       single      1.083    0.020
 PRQ      HAF    CAF       single      1.083    0.020
 PRQ      HAG    CAG       single      1.083    0.020
 PRQ      HAI    CAI       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
 PRQ      OXT    CAE    OAB     123.000    3.000
 PRQ      OXT    CAE    CAJ     118.500    3.000
 PRQ      OAB    CAE    CAJ     118.500    3.000
 PRQ      CAE    CAJ    HAJ1    109.470    3.000
 PRQ      CAE    CAJ    HAJ2    109.470    3.000
 PRQ      CAE    CAJ    CAM     109.470    3.000
 PRQ      HAJ1   CAJ    HAJ2    107.900    3.000
 PRQ      HAJ1   CAJ    CAM     109.470    3.000
 PRQ      HAJ2   CAJ    CAM     109.470    3.000
 PRQ      CAJ    CAM    HAM     108.340    3.000
 PRQ      CAJ    CAM    NAA     109.470    3.000
 PRQ      CAJ    CAM    CAK     109.470    3.000
 PRQ      HAM    CAM    NAA     109.470    3.000
 PRQ      HAM    CAM    CAK     109.470    3.000
 PRQ      NAA    CAM    CAK     109.470    3.000
 PRQ      CAM    NAA    HAA2    120.000    3.000
 PRQ      CAM    NAA    HAA1    120.000    3.000
 PRQ      HAA2   NAA    HAA1    120.000    3.000
 PRQ      CAM    CAK    CAL     120.000    3.000
 PRQ      CAM    CAK    CAH     120.000    3.000
 PRQ      CAL    CAK    CAH     120.000    3.000
 PRQ      CAK    CAL    NAN     120.000    3.000
 PRQ      CAK    CAL    CAI     120.000    3.000
 PRQ      NAN    CAL    CAI     120.000    3.000
 PRQ      CAL    NAN    OAC     120.000    3.000
 PRQ      CAL    NAN    OAD     120.000    3.000
 PRQ      OAC    NAN    OAD     120.000    3.000
 PRQ      CAL    CAI    HAI     120.000    3.000
 PRQ      CAL    CAI    CAG     120.000    3.000
 PRQ      HAI    CAI    CAG     120.000    3.000
 PRQ      CAI    CAG    HAG     120.000    3.000
 PRQ      CAI    CAG    CAF     120.000    3.000
 PRQ      HAG    CAG    CAF     120.000    3.000
 PRQ      CAG    CAF    HAF     120.000    3.000
 PRQ      CAG    CAF    CAH     120.000    3.000
 PRQ      HAF    CAF    CAH     120.000    3.000
 PRQ      CAF    CAH    HAH     120.000    3.000
 PRQ      CAF    CAH    CAK     120.000    3.000
 PRQ      HAH    CAH    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
 PRQ      var_1    OXT    CAE    CAJ    CAM     -172.322   20.000   3
 PRQ      var_2    CAE    CAJ    CAM    CAK      169.781   20.000   3
 PRQ      var_3    CAJ    CAM    NAA    HAA1     -49.792   20.000   1
 PRQ      var_4    CAJ    CAM    CAK    CAL      -85.864   20.000   1
 PRQ      CONST_1  CAM    CAK    CAH    CAF      180.000    0.000   0
 PRQ      CONST_2  CAM    CAK    CAL    CAI      180.000    0.000   0
 PRQ      var_5    CAK    CAL    NAN    OAD       87.264   20.000   1
 PRQ      CONST_3  CAK    CAL    CAI    CAG        0.000    0.000   0
 PRQ      CONST_4  CAL    CAI    CAG    CAF        0.000    0.000   0
 PRQ      CONST_5  CAI    CAG    CAF    CAH        0.000    0.000   0
 PRQ      CONST_6  CAG    CAF    CAH    CAK        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
 PRQ      chir_01  CAM    CAJ    NAA    CAK       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
 PRQ      plan-1    CAE       0.020
 PRQ      plan-1    OAB       0.020
 PRQ      plan-1    CAJ       0.020
 PRQ      plan-1    OXT       0.020
 PRQ      plan-2    NAA       0.020
 PRQ      plan-2    CAM       0.020
 PRQ      plan-2    HAA1      0.020
 PRQ      plan-2    HAA2      0.020
 PRQ      plan-3    CAK       0.020
 PRQ      plan-3    CAM       0.020
 PRQ      plan-3    CAH       0.020
 PRQ      plan-3    CAL       0.020
 PRQ      plan-3    CAF       0.020
 PRQ      plan-3    CAG       0.020
 PRQ      plan-3    CAI       0.020
 PRQ      plan-3    HAH       0.020
 PRQ      plan-3    HAF       0.020
 PRQ      plan-3    HAG       0.020
 PRQ      plan-3    HAI       0.020
 PRQ      plan-3    NAN       0.020
 PRQ      plan-4    NAN       0.020
 PRQ      plan-4    CAL       0.020
 PRQ      plan-4    OAD       0.020
 PRQ      plan-4    OAC       0.020
# ------------------------------------------------------
