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
GM6      GM6 '3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLP' non-polymer        56  28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GM6
#
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
 GM6           OAZ    O    O         0.000      0.000    0.000    0.000
 GM6           CAY    C    C         0.000     -0.243   -0.509    1.074
 GM6           NBB    N    NH1       0.000      0.654   -0.429    2.076
 GM6           HBB    H    H         0.000      0.451   -0.853    2.970
 GM6           CBA    C    CH3       0.000      1.924    0.273    1.869
 GM6           HBA3   H    H         0.000      2.462   -0.190    1.081
 GM6           HBA2   H    H         0.000      1.735    1.285    1.616
 GM6           HBA1   H    H         0.000      2.501    0.235    2.757
 GM6           CAN    C    CH1       0.000     -1.549   -1.231    1.288
 GM6           HAN    H    H         0.000     -1.849   -1.142    2.342
 GM6           CAO    C    CH2       0.000     -1.380   -2.708    0.930
 GM6           HAO1   H    H         0.000     -0.550   -3.128    1.502
 GM6           HAO2   H    H         0.000     -1.168   -2.801   -0.138
 GM6           CAP    C    CR5       0.000     -2.647   -3.454    1.259
 GM6           CAQ    C    CR56      0.000     -3.832   -3.577    0.405
 GM6           CAS    C    CR16      0.000     -4.162   -3.116   -0.870
 GM6           HAS    H    H         0.000     -3.454   -2.521   -1.432
 GM6           CAW    C    CR16      0.000     -5.382   -3.417   -1.406
 GM6           HAW    H    H         0.000     -5.639   -3.054   -2.393
 GM6           CAX    C    CR16      0.000     -6.295   -4.183   -0.695
 GM6           HAX    H    H         0.000     -7.259   -4.413   -1.133
 GM6           CAV    C    CR16      0.000     -5.988   -4.654    0.563
 GM6           HAV    H    H         0.000     -6.707   -5.252    1.110
 GM6           CAR    C    CR56      0.000     -4.752   -4.360    1.128
 GM6           NAU    N    NR15      0.000     -4.160   -4.673    2.331
 GM6           HAU    H    H         0.000     -4.599   -5.242    3.083
 GM6           CAT    C    CR15      0.000     -2.908   -4.125    2.391
 GM6           HAT    H    H         0.000     -2.228   -4.219    3.229
 GM6           NAM    N    NH1       0.000     -2.581   -0.636    0.434
 GM6           HAM    H    H         0.000     -2.702   -0.964   -0.513
 GM6           CAK    C    C         0.000     -3.368    0.348    0.913
 GM6           OAL    O    O         0.000     -3.167    0.799    2.021
 GM6           CAB    C    CH1       0.000     -4.496    0.887    0.072
 GM6           HAB    H    H         0.000     -5.006    0.055   -0.435
 GM6           CAA    C    CH2       0.000     -3.936    1.854   -0.973
 GM6           HAA1   H    H         0.000     -3.131    1.366   -1.526
 GM6           HAA2   H    H         0.000     -3.545    2.743   -0.472
 GM6           CAH    C    CH1       0.000     -5.049    2.260   -1.941
 GM6           HAH    H    H         0.000     -5.900    2.663   -1.373
 GM6           CAI    C    CH3       0.000     -5.502    1.036   -2.739
 GM6           HAI3   H    H         0.000     -5.895    0.307   -2.077
 GM6           HAI2   H    H         0.000     -6.251    1.321   -3.432
 GM6           HAI1   H    H         0.000     -4.676    0.628   -3.261
 GM6           CAJ    C    CH3       0.000     -4.525    3.330   -2.901
 GM6           HAJ3   H    H         0.000     -5.296    3.612   -3.571
 GM6           HAJ2   H    H         0.000     -4.211    4.178   -2.349
 GM6           HAJ1   H    H         0.000     -3.706    2.943   -3.449
 GM6           CAC    C    CH2       0.000     -5.492    1.624    0.969
 GM6           HAC1   H    H         0.000     -5.115    2.626    1.185
 GM6           HAC2   H    H         0.000     -5.616    1.074    1.904
 GM6           CAD    C    C         0.000     -6.821    1.727    0.265
 GM6           OAE    O    O         0.000     -7.045    1.041   -0.710
 GM6           NAF    N    NH1       0.000     -7.761    2.579    0.720
 GM6           HAF    H    H         0.000     -7.575    3.149    1.532
 GM6           OAG    O    OH1       0.000     -9.009    2.675    0.058
 GM6           HAG    H    H         0.000     -9.690    3.288    0.380
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
 GM6      OAZ    n/a    CAY    START
 GM6      CAY    OAZ    CAN    .
 GM6      NBB    CAY    CBA    .
 GM6      HBB    NBB    .      .
 GM6      CBA    NBB    HBA1   .
 GM6      HBA3   CBA    .      .
 GM6      HBA2   CBA    .      .
 GM6      HBA1   CBA    .      .
 GM6      CAN    CAY    NAM    .
 GM6      HAN    CAN    .      .
 GM6      CAO    CAN    CAP    .
 GM6      HAO1   CAO    .      .
 GM6      HAO2   CAO    .      .
 GM6      CAP    CAO    CAQ    .
 GM6      CAQ    CAP    CAR    .
 GM6      CAS    CAQ    CAW    .
 GM6      HAS    CAS    .      .
 GM6      CAW    CAS    CAX    .
 GM6      HAW    CAW    .      .
 GM6      CAX    CAW    CAV    .
 GM6      HAX    CAX    .      .
 GM6      CAV    CAX    HAV    .
 GM6      HAV    CAV    .      .
 GM6      CAR    CAQ    NAU    .
 GM6      NAU    CAR    CAT    .
 GM6      HAU    NAU    .      .
 GM6      CAT    NAU    HAT    .
 GM6      HAT    CAT    .      .
 GM6      NAM    CAN    CAK    .
 GM6      HAM    NAM    .      .
 GM6      CAK    NAM    CAB    .
 GM6      OAL    CAK    .      .
 GM6      CAB    CAK    CAC    .
 GM6      HAB    CAB    .      .
 GM6      CAA    CAB    CAH    .
 GM6      HAA1   CAA    .      .
 GM6      HAA2   CAA    .      .
 GM6      CAH    CAA    CAJ    .
 GM6      HAH    CAH    .      .
 GM6      CAI    CAH    HAI1   .
 GM6      HAI3   CAI    .      .
 GM6      HAI2   CAI    .      .
 GM6      HAI1   CAI    .      .
 GM6      CAJ    CAH    HAJ1   .
 GM6      HAJ3   CAJ    .      .
 GM6      HAJ2   CAJ    .      .
 GM6      HAJ1   CAJ    .      .
 GM6      CAC    CAB    CAD    .
 GM6      HAC1   CAC    .      .
 GM6      HAC2   CAC    .      .
 GM6      CAD    CAC    NAF    .
 GM6      OAE    CAD    .      .
 GM6      NAF    CAD    OAG    .
 GM6      HAF    NAF    .      .
 GM6      OAG    NAF    HAG    .
 GM6      HAG    OAG    .      END
 GM6      CAP    CAT    .    ADD
 GM6      CAR    CAV    .    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
 GM6      OAG    NAF       single      1.392    0.020
 GM6      HAG    OAG       single      0.967    0.020
 GM6      NAF    CAD       single      1.330    0.020
 GM6      HAF    NAF       single      1.010    0.020
 GM6      OAE    CAD       double      1.220    0.020
 GM6      CAD    CAC       single      1.510    0.020
 GM6      CAC    CAB       single      1.524    0.020
 GM6      HAC1   CAC       single      1.092    0.020
 GM6      HAC2   CAC       single      1.092    0.020
 GM6      CAB    CAK       single      1.500    0.020
 GM6      CAA    CAB       single      1.524    0.020
 GM6      HAB    CAB       single      1.099    0.020
 GM6      OAL    CAK       double      1.220    0.020
 GM6      CAK    NAM       single      1.330    0.020
 GM6      NAM    CAN       single      1.450    0.020
 GM6      HAM    NAM       single      1.010    0.020
 GM6      CAN    CAY       single      1.500    0.020
 GM6      CAO    CAN       single      1.524    0.020
 GM6      HAN    CAN       single      1.099    0.020
 GM6      CAY    OAZ       double      1.220    0.020
 GM6      NBB    CAY       single      1.330    0.020
 GM6      CBA    NBB       single      1.450    0.020
 GM6      HBB    NBB       single      1.010    0.020
 GM6      HBA1   CBA       single      1.059    0.020
 GM6      HBA2   CBA       single      1.059    0.020
 GM6      HBA3   CBA       single      1.059    0.020
 GM6      CAP    CAO       single      1.510    0.020
 GM6      HAO1   CAO       single      1.092    0.020
 GM6      HAO2   CAO       single      1.092    0.020
 GM6      CAP    CAT       double      1.387    0.020
 GM6      CAQ    CAP       single      1.490    0.020
 GM6      CAT    NAU       single      1.350    0.020
 GM6      HAT    CAT       single      1.083    0.020
 GM6      NAU    CAR       single      1.340    0.020
 GM6      HAU    NAU       single      1.040    0.020
 GM6      CAR    CAV       double      1.390    0.020
 GM6      CAR    CAQ       single      1.490    0.020
 GM6      CAV    CAX       single      1.390    0.020
 GM6      HAV    CAV       single      1.083    0.020
 GM6      CAX    CAW       double      1.390    0.020
 GM6      HAX    CAX       single      1.083    0.020
 GM6      CAW    CAS       single      1.390    0.020
 GM6      HAW    CAW       single      1.083    0.020
 GM6      CAS    CAQ       double      1.390    0.020
 GM6      HAS    CAS       single      1.083    0.020
 GM6      CAH    CAA       single      1.524    0.020
 GM6      HAA1   CAA       single      1.092    0.020
 GM6      HAA2   CAA       single      1.092    0.020
 GM6      CAJ    CAH       single      1.524    0.020
 GM6      CAI    CAH       single      1.524    0.020
 GM6      HAH    CAH       single      1.099    0.020
 GM6      HAJ1   CAJ       single      1.059    0.020
 GM6      HAJ2   CAJ       single      1.059    0.020
 GM6      HAJ3   CAJ       single      1.059    0.020
 GM6      HAI1   CAI       single      1.059    0.020
 GM6      HAI2   CAI       single      1.059    0.020
 GM6      HAI3   CAI       single      1.059    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
 GM6      OAZ    CAY    NBB     123.000    3.000
 GM6      OAZ    CAY    CAN     120.500    3.000
 GM6      NBB    CAY    CAN     116.500    3.000
 GM6      CAY    NBB    HBB     120.000    3.000
 GM6      CAY    NBB    CBA     121.500    3.000
 GM6      HBB    NBB    CBA     118.500    3.000
 GM6      NBB    CBA    HBA3    109.470    3.000
 GM6      NBB    CBA    HBA2    109.470    3.000
 GM6      NBB    CBA    HBA1    109.470    3.000
 GM6      HBA3   CBA    HBA2    109.470    3.000
 GM6      HBA3   CBA    HBA1    109.470    3.000
 GM6      HBA2   CBA    HBA1    109.470    3.000
 GM6      CAY    CAN    HAN     108.810    3.000
 GM6      CAY    CAN    CAO     109.470    3.000
 GM6      CAY    CAN    NAM     111.600    3.000
 GM6      HAN    CAN    CAO     108.340    3.000
 GM6      HAN    CAN    NAM     108.550    3.000
 GM6      CAO    CAN    NAM     110.000    3.000
 GM6      CAN    CAO    HAO1    109.470    3.000
 GM6      CAN    CAO    HAO2    109.470    3.000
 GM6      CAN    CAO    CAP     109.470    3.000
 GM6      HAO1   CAO    HAO2    107.900    3.000
 GM6      HAO1   CAO    CAP     109.470    3.000
 GM6      HAO2   CAO    CAP     109.470    3.000
 GM6      CAO    CAP    CAQ     126.000    3.000
 GM6      CAO    CAP    CAT     126.000    3.000
 GM6      CAQ    CAP    CAT     108.000    3.000
 GM6      CAP    CAQ    CAS     126.000    3.000
 GM6      CAP    CAQ    CAR     108.000    3.000
 GM6      CAS    CAQ    CAR     120.000    3.000
 GM6      CAQ    CAS    HAS     120.000    3.000
 GM6      CAQ    CAS    CAW     120.000    3.000
 GM6      HAS    CAS    CAW     120.000    3.000
 GM6      CAS    CAW    HAW     120.000    3.000
 GM6      CAS    CAW    CAX     120.000    3.000
 GM6      HAW    CAW    CAX     120.000    3.000
 GM6      CAW    CAX    HAX     120.000    3.000
 GM6      CAW    CAX    CAV     120.000    3.000
 GM6      HAX    CAX    CAV     120.000    3.000
 GM6      CAX    CAV    HAV     120.000    3.000
 GM6      CAX    CAV    CAR     120.000    3.000
 GM6      HAV    CAV    CAR     120.000    3.000
 GM6      CAQ    CAR    NAU     108.000    3.000
 GM6      CAQ    CAR    CAV     120.000    3.000
 GM6      NAU    CAR    CAV     132.000    3.000
 GM6      CAR    NAU    HAU     126.000    3.000
 GM6      CAR    NAU    CAT     108.000    3.000
 GM6      HAU    NAU    CAT     126.000    3.000
 GM6      NAU    CAT    HAT     126.000    3.000
 GM6      NAU    CAT    CAP     108.000    3.000
 GM6      HAT    CAT    CAP     126.000    3.000
 GM6      CAN    NAM    HAM     118.500    3.000
 GM6      CAN    NAM    CAK     121.500    3.000
 GM6      HAM    NAM    CAK     120.000    3.000
 GM6      NAM    CAK    OAL     123.000    3.000
 GM6      NAM    CAK    CAB     116.500    3.000
 GM6      OAL    CAK    CAB     120.500    3.000
 GM6      CAK    CAB    HAB     108.810    3.000
 GM6      CAK    CAB    CAA     109.470    3.000
 GM6      CAK    CAB    CAC     109.470    3.000
 GM6      HAB    CAB    CAA     108.340    3.000
 GM6      HAB    CAB    CAC     108.340    3.000
 GM6      CAA    CAB    CAC     109.470    3.000
 GM6      CAB    CAA    HAA1    109.470    3.000
 GM6      CAB    CAA    HAA2    109.470    3.000
 GM6      CAB    CAA    CAH     111.000    3.000
 GM6      HAA1   CAA    HAA2    107.900    3.000
 GM6      HAA1   CAA    CAH     109.470    3.000
 GM6      HAA2   CAA    CAH     109.470    3.000
 GM6      CAA    CAH    HAH     108.340    3.000
 GM6      CAA    CAH    CAI     111.000    3.000
 GM6      CAA    CAH    CAJ     111.000    3.000
 GM6      HAH    CAH    CAI     108.340    3.000
 GM6      HAH    CAH    CAJ     108.340    3.000
 GM6      CAI    CAH    CAJ     111.000    3.000
 GM6      CAH    CAI    HAI3    109.470    3.000
 GM6      CAH    CAI    HAI2    109.470    3.000
 GM6      CAH    CAI    HAI1    109.470    3.000
 GM6      HAI3   CAI    HAI2    109.470    3.000
 GM6      HAI3   CAI    HAI1    109.470    3.000
 GM6      HAI2   CAI    HAI1    109.470    3.000
 GM6      CAH    CAJ    HAJ3    109.470    3.000
 GM6      CAH    CAJ    HAJ2    109.470    3.000
 GM6      CAH    CAJ    HAJ1    109.470    3.000
 GM6      HAJ3   CAJ    HAJ2    109.470    3.000
 GM6      HAJ3   CAJ    HAJ1    109.470    3.000
 GM6      HAJ2   CAJ    HAJ1    109.470    3.000
 GM6      CAB    CAC    HAC1    109.470    3.000
 GM6      CAB    CAC    HAC2    109.470    3.000
 GM6      CAB    CAC    CAD     109.470    3.000
 GM6      HAC1   CAC    HAC2    107.900    3.000
 GM6      HAC1   CAC    CAD     109.470    3.000
 GM6      HAC2   CAC    CAD     109.470    3.000
 GM6      CAC    CAD    OAE     120.500    3.000
 GM6      CAC    CAD    NAF     116.500    3.000
 GM6      OAE    CAD    NAF     123.000    3.000
 GM6      CAD    NAF    HAF     120.000    3.000
 GM6      CAD    NAF    OAG     120.000    3.000
 GM6      HAF    NAF    OAG     120.200    3.000
 GM6      NAF    OAG    HAG     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
 GM6      CONST_1  OAZ    CAY    NBB    CBA        0.000    0.000   0
 GM6      var_1    CAY    NBB    CBA    HBA1    -179.972   20.000   1
 GM6      var_2    OAZ    CAY    CAN    NAM      -29.400   20.000   3
 GM6      var_3    CAY    CAN    CAO    CAP      174.997   20.000   3
 GM6      var_4    CAN    CAO    CAP    CAQ       84.730   20.000   2
 GM6      CONST_2  CAO    CAP    CAT    NAU      180.000    0.000   0
 GM6      CONST_3  CAO    CAP    CAQ    CAR      180.000    0.000   0
 GM6      CONST_4  CAP    CAQ    CAS    CAW      180.000    0.000   0
 GM6      CONST_5  CAQ    CAS    CAW    CAX        0.000    0.000   0
 GM6      CONST_6  CAS    CAW    CAX    CAV        0.000    0.000   0
 GM6      CONST_7  CAW    CAX    CAV    CAR        0.000    0.000   0
 GM6      CONST_8  CAP    CAQ    CAR    NAU        0.000    0.000   0
 GM6      CONST_9  CAQ    CAR    CAV    CAX        0.000    0.000   0
 GM6      CONST_10 CAQ    CAR    NAU    CAT        0.000    0.000   0
 GM6      CONST_11 CAR    NAU    CAT    CAP        0.000    0.000   0
 GM6      var_5    CAY    CAN    NAM    CAK      -92.802   20.000   3
 GM6      CONST_12 CAN    NAM    CAK    CAB      180.000    0.000   0
 GM6      var_6    NAM    CAK    CAB    CAC      161.380   20.000   3
 GM6      var_7    CAK    CAB    CAA    CAH      172.642   20.000   3
 GM6      var_8    CAB    CAA    CAH    CAJ      174.522   20.000   3
 GM6      var_9    CAA    CAH    CAI    HAI1     -58.178   20.000   3
 GM6      var_10   CAA    CAH    CAJ    HAJ1      60.032   20.000   3
 GM6      var_11   CAK    CAB    CAC    CAD     -159.760   20.000   3
 GM6      var_12   CAB    CAC    CAD    NAF     -165.389   20.000   3
 GM6      CONST_13 CAC    CAD    NAF    OAG      180.000    0.000   0
 GM6      var_13   CAD    NAF    OAG    HAG     -179.984   20.000   1
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
 GM6      chir_01  CAB    CAC    CAK    CAA       positiv
 GM6      chir_02  CAN    NAM    CAY    CAO       positiv
 GM6      chir_03  CAH    CAA    CAJ    CAI       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
 GM6      plan-1    NAF       0.020
 GM6      plan-1    OAG       0.020
 GM6      plan-1    CAD       0.020
 GM6      plan-1    HAF       0.020
 GM6      plan-2    CAD       0.020
 GM6      plan-2    NAF       0.020
 GM6      plan-2    OAE       0.020
 GM6      plan-2    CAC       0.020
 GM6      plan-2    HAF       0.020
 GM6      plan-3    CAK       0.020
 GM6      plan-3    CAB       0.020
 GM6      plan-3    OAL       0.020
 GM6      plan-3    NAM       0.020
 GM6      plan-3    HAM       0.020
 GM6      plan-4    NAM       0.020
 GM6      plan-4    CAK       0.020
 GM6      plan-4    CAN       0.020
 GM6      plan-4    HAM       0.020
 GM6      plan-5    CAY       0.020
 GM6      plan-5    CAN       0.020
 GM6      plan-5    OAZ       0.020
 GM6      plan-5    NBB       0.020
 GM6      plan-5    HBB       0.020
 GM6      plan-6    NBB       0.020
 GM6      plan-6    CAY       0.020
 GM6      plan-6    CBA       0.020
 GM6      plan-6    HBB       0.020
 GM6      plan-7    CAP       0.020
 GM6      plan-7    CAO       0.020
 GM6      plan-7    CAT       0.020
 GM6      plan-7    CAQ       0.020
 GM6      plan-7    NAU       0.020
 GM6      plan-7    HAT       0.020
 GM6      plan-7    CAR       0.020
 GM6      plan-7    HAU       0.020
 GM6      plan-7    CAV       0.020
 GM6      plan-7    CAX       0.020
 GM6      plan-7    CAW       0.020
 GM6      plan-7    CAS       0.020
 GM6      plan-7    HAV       0.020
 GM6      plan-7    HAX       0.020
 GM6      plan-7    HAW       0.020
 GM6      plan-7    HAS       0.020
# ------------------------------------------------------
