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
KR2      KR2 '(2R)-4-(2-BENZOYL-1,2-DIAZEPAN-1-YL)' non-polymer        54  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KR2
#
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
 KR2           FAJ    F    F         0.000      0.000    0.000    0.000
 KR2           CAF    C    CR6       0.000      0.584   -0.854   -0.851
 KR2           CAE    C    CR16      0.000      0.745   -0.493   -2.188
 KR2           HAE    H    H         0.000      0.398    0.473   -2.533
 KR2           CAD    C    CR6       0.000      1.352   -1.375   -3.082
 KR2           FAI    F    F         0.000      1.506   -1.028   -4.366
 KR2           CAC    C    CR6       0.000      1.799   -2.619   -2.637
 KR2           FAB    F    F         0.000      2.383   -3.466   -3.495
 KR2           CAH    C    CR16      0.000      1.640   -2.981   -1.300
 KR2           HAH    H    H         0.000      1.986   -3.946   -0.950
 KR2           CAG    C    CR6       0.000      1.034   -2.094   -0.424
 KR2           CAK    C    CH2       0.000      0.863   -2.489    1.023
 KR2           HAK1   H    H         0.000      0.394   -1.642    1.528
 KR2           HAK2   H    H         0.000      1.864   -2.645    1.429
 KR2           CAL    C    CH1       0.000      0.012   -3.758    1.247
 KR2           HAL    H    H         0.000      0.472   -4.601    0.714
 KR2           NAM    N    NH2       0.000     -0.016   -4.051    2.686
 KR2           HAM2   H    H         0.000      0.333   -3.373    3.353
 KR2           HAM1   H    H         0.000     -0.383   -4.934    3.021
 KR2           CAN    C    CH2       0.000     -1.440   -3.605    0.791
 KR2           HAN1   H    H         0.000     -1.975   -4.525    1.034
 KR2           HAN2   H    H         0.000     -1.446   -3.456   -0.291
 KR2           CAO    C    C         0.000     -2.115   -2.434    1.465
 KR2           OAP    O    O         0.000     -1.461   -1.713    2.224
 KR2           NAQ    N    N         0.000     -3.445   -2.192    1.147
 KR2           CAS    C    CH2       0.000     -4.187   -1.058    1.687
 KR2           HAS1   H    H         0.000     -3.465   -0.241    1.740
 KR2           HAS2   H    H         0.000     -4.472   -1.357    2.698
 KR2           CAT    C    CH2       0.000     -5.429   -0.594    0.921
 KR2           HAT1   H    H         0.000     -5.799    0.302    1.423
 KR2           HAT2   H    H         0.000     -6.173   -1.389    1.004
 KR2           CNN    C    CH2       0.000     -5.173   -0.286   -0.555
 KR2           HNN1   H    H         0.000     -4.199    0.204   -0.625
 KR2           HNN2   H    H         0.000     -5.951    0.405   -0.887
 KR2           CDD    C    CH2       0.000     -5.182   -1.533   -1.443
 KR2           HDD1   H    H         0.000     -5.084   -1.196   -2.477
 KR2           HDD2   H    H         0.000     -6.152   -2.017   -1.310
 KR2           CAV    C    CH2       0.000     -4.069   -2.525   -1.122
 KR2           HAV2   H    H         0.000     -3.111   -2.026   -1.286
 KR2           HAV1   H    H         0.000     -4.159   -3.371   -1.807
 KR2           NAR    N    N         0.000     -4.142   -3.001    0.254
 KR2           CAW    C    C         0.000     -4.950   -4.056    0.665
 KR2           OAA    O    O         0.000     -5.689   -4.706   -0.072
 KR2           CAX    C    CR6       0.000     -4.958   -4.413    2.093
 KR2           CAY    C    CR16      0.000     -4.051   -5.351    2.574
 KR2           HAY    H    H         0.000     -3.342   -5.817    1.902
 KR2           CAZ    C    CR16      0.000     -5.874   -3.809    2.949
 KR2           HAZ    H    H         0.000     -6.577   -3.079    2.567
 KR2           CBA    C    CR16      0.000     -5.882   -4.147    4.303
 KR2           HBA    H    H         0.000     -6.593   -3.681    4.973
 KR2           CBB    C    CR16      0.000     -4.975   -5.087    4.792
 KR2           HBB    H    H         0.000     -4.981   -5.349    5.843
 KR2           CBC    C    CR16      0.000     -4.060   -5.689    3.928
 KR2           HBC    H    H         0.000     -3.356   -6.418    4.309
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
 KR2      FAJ    n/a    CAF    START
 KR2      CAF    FAJ    CAG    .
 KR2      CAE    CAF    CAD    .
 KR2      HAE    CAE    .      .
 KR2      CAD    CAE    CAC    .
 KR2      FAI    CAD    .      .
 KR2      CAC    CAD    CAH    .
 KR2      FAB    CAC    .      .
 KR2      CAH    CAC    HAH    .
 KR2      HAH    CAH    .      .
 KR2      CAG    CAF    CAK    .
 KR2      CAK    CAG    CAL    .
 KR2      HAK1   CAK    .      .
 KR2      HAK2   CAK    .      .
 KR2      CAL    CAK    CAN    .
 KR2      HAL    CAL    .      .
 KR2      NAM    CAL    HAM1   .
 KR2      HAM2   NAM    .      .
 KR2      HAM1   NAM    .      .
 KR2      CAN    CAL    CAO    .
 KR2      HAN1   CAN    .      .
 KR2      HAN2   CAN    .      .
 KR2      CAO    CAN    NAQ    .
 KR2      OAP    CAO    .      .
 KR2      NAQ    CAO    NAR    .
 KR2      CAS    NAQ    CAT    .
 KR2      HAS1   CAS    .      .
 KR2      HAS2   CAS    .      .
 KR2      CAT    CAS    CNN    .
 KR2      HAT1   CAT    .      .
 KR2      HAT2   CAT    .      .
 KR2      CNN    CAT    CDD    .
 KR2      HNN1   CNN    .      .
 KR2      HNN2   CNN    .      .
 KR2      CDD    CNN    CAV    .
 KR2      HDD1   CDD    .      .
 KR2      HDD2   CDD    .      .
 KR2      CAV    CDD    HAV1   .
 KR2      HAV2   CAV    .      .
 KR2      HAV1   CAV    .      .
 KR2      NAR    NAQ    CAW    .
 KR2      CAW    NAR    CAX    .
 KR2      OAA    CAW    .      .
 KR2      CAX    CAW    CAZ    .
 KR2      CAY    CAX    HAY    .
 KR2      HAY    CAY    .      .
 KR2      CAZ    CAX    CBA    .
 KR2      HAZ    CAZ    .      .
 KR2      CBA    CAZ    CBB    .
 KR2      HBA    CBA    .      .
 KR2      CBB    CBA    CBC    .
 KR2      HBB    CBB    .      .
 KR2      CBC    CBB    HBC    .
 KR2      HBC    CBC    .      END
 KR2      CAY    CBC    .    ADD
 KR2      NAR    CAV    .    ADD
 KR2      CAG    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
 KR2      CAY    CBC       single      1.390    0.020
 KR2      CAY    CAX       double      1.390    0.020
 KR2      HAY    CAY       single      1.083    0.020
 KR2      CBC    CBB       double      1.390    0.020
 KR2      HBC    CBC       single      1.083    0.020
 KR2      CBB    CBA       single      1.390    0.020
 KR2      HBB    CBB       single      1.083    0.020
 KR2      CBA    CAZ       double      1.390    0.020
 KR2      HBA    CBA       single      1.083    0.020
 KR2      CAZ    CAX       single      1.390    0.020
 KR2      HAZ    CAZ       single      1.083    0.020
 KR2      CAX    CAW       single      1.500    0.020
 KR2      CAW    NAR       single      1.330    0.020
 KR2      OAA    CAW       double      1.220    0.020
 KR2      NAR    NAQ       single      1.410    0.020
 KR2      NAR    CAV       single      1.455    0.020
 KR2      HAV1   CAV       single      1.092    0.020
 KR2      HAV2   CAV       single      1.092    0.020
 KR2      CAV    CDD       single      1.524    0.020
 KR2      HDD1   CDD       single      1.092    0.020
 KR2      HDD2   CDD       single      1.092    0.020
 KR2      CDD    CNN       single      1.524    0.020
 KR2      HNN1   CNN       single      1.092    0.020
 KR2      HNN2   CNN       single      1.092    0.020
 KR2      CNN    CAT       single      1.524    0.020
 KR2      HAT1   CAT       single      1.092    0.020
 KR2      HAT2   CAT       single      1.092    0.020
 KR2      CAT    CAS       single      1.524    0.020
 KR2      CAS    NAQ       single      1.455    0.020
 KR2      HAS1   CAS       single      1.092    0.020
 KR2      HAS2   CAS       single      1.092    0.020
 KR2      NAQ    CAO       single      1.330    0.020
 KR2      CAO    CAN       single      1.510    0.020
 KR2      OAP    CAO       double      1.220    0.020
 KR2      CAN    CAL       single      1.524    0.020
 KR2      HAN1   CAN       single      1.092    0.020
 KR2      HAN2   CAN       single      1.092    0.020
 KR2      NAM    CAL       single      1.450    0.020
 KR2      HAL    CAL       single      1.099    0.020
 KR2      CAL    CAK       single      1.524    0.020
 KR2      HAM1   NAM       single      1.010    0.020
 KR2      HAM2   NAM       single      1.010    0.020
 KR2      HAK1   CAK       single      1.092    0.020
 KR2      HAK2   CAK       single      1.092    0.020
 KR2      CAK    CAG       single      1.511    0.020
 KR2      CAG    CAH       single      1.390    0.020
 KR2      CAG    CAF       double      1.487    0.020
 KR2      HAH    CAH       single      1.083    0.020
 KR2      CAH    CAC       double      1.390    0.020
 KR2      FAB    CAC       single      1.345    0.020
 KR2      CAC    CAD       single      1.487    0.020
 KR2      FAI    CAD       single      1.345    0.020
 KR2      CAD    CAE       double      1.390    0.020
 KR2      HAE    CAE       single      1.083    0.020
 KR2      CAE    CAF       single      1.390    0.020
 KR2      CAF    FAJ       single      1.345    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
 KR2      FAJ    CAF    CAE     120.000    3.000
 KR2      FAJ    CAF    CAG     120.000    3.000
 KR2      CAE    CAF    CAG     120.000    3.000
 KR2      CAF    CAE    HAE     120.000    3.000
 KR2      CAF    CAE    CAD     120.000    3.000
 KR2      HAE    CAE    CAD     120.000    3.000
 KR2      CAE    CAD    FAI     120.000    3.000
 KR2      CAE    CAD    CAC     120.000    3.000
 KR2      FAI    CAD    CAC     120.000    3.000
 KR2      CAD    CAC    FAB     120.000    3.000
 KR2      CAD    CAC    CAH     120.000    3.000
 KR2      FAB    CAC    CAH     120.000    3.000
 KR2      CAC    CAH    HAH     120.000    3.000
 KR2      CAC    CAH    CAG     120.000    3.000
 KR2      HAH    CAH    CAG     120.000    3.000
 KR2      CAF    CAG    CAK     120.000    3.000
 KR2      CAF    CAG    CAH     120.000    3.000
 KR2      CAK    CAG    CAH     120.000    3.000
 KR2      CAG    CAK    HAK1    109.470    3.000
 KR2      CAG    CAK    HAK2    109.470    3.000
 KR2      CAG    CAK    CAL     109.470    3.000
 KR2      HAK1   CAK    HAK2    107.900    3.000
 KR2      HAK1   CAK    CAL     109.470    3.000
 KR2      HAK2   CAK    CAL     109.470    3.000
 KR2      CAK    CAL    HAL     108.340    3.000
 KR2      CAK    CAL    NAM     109.470    3.000
 KR2      CAK    CAL    CAN     109.470    3.000
 KR2      HAL    CAL    NAM     109.470    3.000
 KR2      HAL    CAL    CAN     108.340    3.000
 KR2      NAM    CAL    CAN     109.470    3.000
 KR2      CAL    NAM    HAM2    120.000    3.000
 KR2      CAL    NAM    HAM1    120.000    3.000
 KR2      HAM2   NAM    HAM1    120.000    3.000
 KR2      CAL    CAN    HAN1    109.470    3.000
 KR2      CAL    CAN    HAN2    109.470    3.000
 KR2      CAL    CAN    CAO     109.470    3.000
 KR2      HAN1   CAN    HAN2    107.900    3.000
 KR2      HAN1   CAN    CAO     109.470    3.000
 KR2      HAN2   CAN    CAO     109.470    3.000
 KR2      CAN    CAO    OAP     120.500    3.000
 KR2      CAN    CAO    NAQ     116.500    3.000
 KR2      OAP    CAO    NAQ     123.000    3.000
 KR2      CAO    NAQ    CAS     127.000    3.000
 KR2      CAO    NAQ    NAR     120.000    3.000
 KR2      CAS    NAQ    NAR     120.000    3.000
 KR2      NAQ    CAS    HAS1    109.470    3.000
 KR2      NAQ    CAS    HAS2    109.470    3.000
 KR2      NAQ    CAS    CAT     105.000    3.000
 KR2      HAS1   CAS    HAS2    107.900    3.000
 KR2      HAS1   CAS    CAT     109.470    3.000
 KR2      HAS2   CAS    CAT     109.470    3.000
 KR2      CAS    CAT    HAT1    109.470    3.000
 KR2      CAS    CAT    HAT2    109.470    3.000
 KR2      CAS    CAT    CNN     111.000    3.000
 KR2      HAT1   CAT    HAT2    107.900    3.000
 KR2      HAT1   CAT    CNN     109.470    3.000
 KR2      HAT2   CAT    CNN     109.470    3.000
 KR2      CAT    CNN    HNN1    109.470    3.000
 KR2      CAT    CNN    HNN2    109.470    3.000
 KR2      CAT    CNN    CDD     111.000    3.000
 KR2      HNN1   CNN    HNN2    107.900    3.000
 KR2      HNN1   CNN    CDD     109.470    3.000
 KR2      HNN2   CNN    CDD     109.470    3.000
 KR2      CNN    CDD    HDD1    109.470    3.000
 KR2      CNN    CDD    HDD2    109.470    3.000
 KR2      CNN    CDD    CAV     111.000    3.000
 KR2      HDD1   CDD    HDD2    107.900    3.000
 KR2      HDD1   CDD    CAV     109.470    3.000
 KR2      HDD2   CDD    CAV     109.470    3.000
 KR2      CDD    CAV    HAV2    109.470    3.000
 KR2      CDD    CAV    HAV1    109.470    3.000
 KR2      CDD    CAV    NAR     105.000    3.000
 KR2      HAV2   CAV    HAV1    107.900    3.000
 KR2      HAV2   CAV    NAR     109.470    3.000
 KR2      HAV1   CAV    NAR     109.470    3.000
 KR2      NAQ    NAR    CAW     120.000    3.000
 KR2      NAQ    NAR    CAV     120.000    3.000
 KR2      CAW    NAR    CAV     127.000    3.000
 KR2      NAR    CAW    OAA     123.000    3.000
 KR2      NAR    CAW    CAX     120.000    3.000
 KR2      OAA    CAW    CAX     120.500    3.000
 KR2      CAW    CAX    CAY     120.000    3.000
 KR2      CAW    CAX    CAZ     120.000    3.000
 KR2      CAY    CAX    CAZ     120.000    3.000
 KR2      CAX    CAY    HAY     120.000    3.000
 KR2      CAX    CAY    CBC     120.000    3.000
 KR2      HAY    CAY    CBC     120.000    3.000
 KR2      CAX    CAZ    HAZ     120.000    3.000
 KR2      CAX    CAZ    CBA     120.000    3.000
 KR2      HAZ    CAZ    CBA     120.000    3.000
 KR2      CAZ    CBA    HBA     120.000    3.000
 KR2      CAZ    CBA    CBB     120.000    3.000
 KR2      HBA    CBA    CBB     120.000    3.000
 KR2      CBA    CBB    HBB     120.000    3.000
 KR2      CBA    CBB    CBC     120.000    3.000
 KR2      HBB    CBB    CBC     120.000    3.000
 KR2      CBB    CBC    HBC     120.000    3.000
 KR2      CBB    CBC    CAY     120.000    3.000
 KR2      HBC    CBC    CAY     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
 KR2      CONST_1  FAJ    CAF    CAE    CAD      180.000    0.000   0
 KR2      CONST_2  CAF    CAE    CAD    CAC        0.000    0.000   0
 KR2      CONST_3  CAE    CAD    CAC    CAH        0.000    0.000   0
 KR2      CONST_4  CAD    CAC    CAH    CAG        0.000    0.000   0
 KR2      CONST_5  FAJ    CAF    CAG    CAK        0.000    0.000   0
 KR2      CONST_6  CAF    CAG    CAH    CAC        0.000    0.000   0
 KR2      var_1    CAF    CAG    CAK    CAL      119.998   20.000   2
 KR2      var_2    CAG    CAK    CAL    CAN      -63.680   20.000   3
 KR2      var_3    CAK    CAL    NAM    HAM1    -169.080   20.000   1
 KR2      var_4    CAK    CAL    CAN    CAO      -56.368   20.000   3
 KR2      var_5    CAL    CAN    CAO    NAQ     -179.390   20.000   3
 KR2      CONST_7  CAN    CAO    NAQ    NAR        0.000    0.000   0
 KR2      var_6    CAO    NAQ    CAS    CAT      158.492   20.000   1
 KR2      var_7    NAQ    CAS    CAT    CNN      -54.084   20.000   3
 KR2      var_8    CAS    CAT    CNN    CDD       82.299   20.000   3
 KR2      var_9    CAT    CNN    CDD    CAV      -63.869   20.000   3
 KR2      var_10   CNN    CDD    CAV    NAR       59.425   20.000   3
 KR2      var_11   CAO    NAQ    NAR    CAW       95.760   20.000   1
 KR2      var_12   NAQ    NAR    CAV    CDD      -88.414   20.000   1
 KR2      CONST_8  NAQ    NAR    CAW    CAX        0.000    0.000   0
 KR2      var_13   NAR    CAW    CAX    CAZ       89.988   20.000   1
 KR2      CONST_9  CAW    CAX    CAY    CBC      180.000    0.000   0
 KR2      CONST_10 CAX    CAY    CBC    CBB        0.000    0.000   0
 KR2      CONST_11 CAW    CAX    CAZ    CBA      180.000    0.000   0
 KR2      CONST_12 CAX    CAZ    CBA    CBB        0.000    0.000   0
 KR2      CONST_13 CAZ    CBA    CBB    CBC        0.000    0.000   0
 KR2      CONST_14 CBA    CBB    CBC    CAY        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
 KR2      chir_01  CAL    CAN    NAM    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
 KR2      plan-1    CAY       0.020
 KR2      plan-1    CBC       0.020
 KR2      plan-1    CAX       0.020
 KR2      plan-1    HAY       0.020
 KR2      plan-1    CBB       0.020
 KR2      plan-1    CBA       0.020
 KR2      plan-1    CAZ       0.020
 KR2      plan-1    HBC       0.020
 KR2      plan-1    HBB       0.020
 KR2      plan-1    HBA       0.020
 KR2      plan-1    HAZ       0.020
 KR2      plan-1    CAW       0.020
 KR2      plan-2    CAW       0.020
 KR2      plan-2    CAX       0.020
 KR2      plan-2    OAA       0.020
 KR2      plan-2    NAR       0.020
 KR2      plan-3    NAR       0.020
 KR2      plan-3    CAW       0.020
 KR2      plan-3    CAV       0.020
 KR2      plan-3    NAQ       0.020
 KR2      plan-4    NAQ       0.020
 KR2      plan-4    NAR       0.020
 KR2      plan-4    CAS       0.020
 KR2      plan-4    CAO       0.020
 KR2      plan-5    CAO       0.020
 KR2      plan-5    NAQ       0.020
 KR2      plan-5    OAP       0.020
 KR2      plan-5    CAN       0.020
 KR2      plan-6    NAM       0.020
 KR2      plan-6    CAL       0.020
 KR2      plan-6    HAM1      0.020
 KR2      plan-6    HAM2      0.020
 KR2      plan-7    CAG       0.020
 KR2      plan-7    CAK       0.020
 KR2      plan-7    CAH       0.020
 KR2      plan-7    CAF       0.020
 KR2      plan-7    CAC       0.020
 KR2      plan-7    CAD       0.020
 KR2      plan-7    CAE       0.020
 KR2      plan-7    HAH       0.020
 KR2      plan-7    FAB       0.020
 KR2      plan-7    FAI       0.020
 KR2      plan-7    HAE       0.020
 KR2      plan-7    FAJ       0.020
# ------------------------------------------------------
