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
7MR      7MR '(2R)-2-AMINO-3,3,3-TRIFLUORO-N-HYDRO' non-polymer        42  27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7MR
#
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
 7MR           OAB    O    O         0.000      0.000    0.000    0.000
 7MR           CAE    C    C         0.000     -0.890    0.543   -0.657
 7MR           NAD    N    NH1       0.000     -0.704    1.041   -1.925
 7MR           HNAD   H    H         0.000     -1.451    1.482   -2.443
 7MR           OAA    O    OH1       0.000      0.587    0.898   -2.453
 7MR           HOAA   H    H         0.000      0.709    0.707   -3.394
 7MR           CAO    C    CT        0.000     -2.319    0.725   -0.111
 7MR           NAZ    N    NH2       0.000     -2.180    0.809    1.353
 7MR           HAZ2   H    H         0.000     -2.438    0.022    1.935
 7MR           HAZ1   H    H         0.000     -1.825    1.653    1.783
 7MR           CAP    C    CT        0.000     -2.910    2.061   -0.576
 7MR           FAQ    F    F         0.000     -4.168    2.239   -0.111
 7MR           FAF    F    F         0.000     -2.178    3.115   -0.152
 7MR           FBA    F    F         0.000     -2.969    2.129   -1.927
 7MR           CAN    C    CH2       0.000     -3.239   -0.462   -0.449
 7MR           HAN1   H    H         0.000     -3.295   -0.516   -1.538
 7MR           HAN2   H    H         0.000     -4.225   -0.221   -0.046
 7MR           SAM    S    ST        0.000     -2.701   -2.017    0.192
 7MR           OAY    O    OS        0.000     -2.774   -1.975    1.642
 7MR           OAC    O    OS        0.000     -1.454   -2.361   -0.468
 7MR           CAL    C    CR6       0.000     -3.939   -3.155   -0.354
 7MR           CAK    C    CR16      0.000     -5.041   -3.391    0.449
 7MR           HAK    H    H         0.000     -5.145   -2.884    1.400
 7MR           CAJ    C    CR16      0.000     -6.017   -4.290    0.018
 7MR           HAJ    H    H         0.000     -6.885   -4.485    0.636
 7MR           CAX    C    CR16      0.000     -3.782   -3.790   -1.574
 7MR           HAX    H    H         0.000     -2.912   -3.591   -2.187
 7MR           CAW    C    CR16      0.000     -4.758   -4.689   -2.004
 7MR           HAW    H    H         0.000     -4.647   -5.194   -2.956
 7MR           CAV    C    CR6       0.000     -5.876   -4.939   -1.209
 7MR           OAU    O    O2        0.000     -6.828   -5.816   -1.628
 7MR           CAT    C    CR6       0.000     -8.154   -5.441   -1.492
 7MR           CAI    C    CR16      0.000     -8.534   -4.164   -1.862
 7MR           HAI    H    H         0.000     -7.803   -3.466   -2.253
 7MR           CAS    C    CR16      0.000     -9.064   -6.353   -0.990
 7MR           HAS    H    H         0.000     -8.743   -7.348   -0.707
 7MR           CAR    C    CR16      0.000    -10.399   -5.975   -0.852
 7MR           HAR    H    H         0.000    -11.123   -6.678   -0.459
 7MR           CAG    C    CR16      0.000    -10.802   -4.691   -1.221
 7MR           HAG    H    H         0.000    -11.839   -4.398   -1.114
 7MR           CAH    C    CR16      0.000     -9.869   -3.785   -1.726
 7MR           HAH    H    H         0.000    -10.181   -2.789   -2.012
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
 7MR      OAB    n/a    CAE    START
 7MR      CAE    OAB    CAO    .
 7MR      NAD    CAE    OAA    .
 7MR      HNAD   NAD    .      .
 7MR      OAA    NAD    HOAA   .
 7MR      HOAA   OAA    .      .
 7MR      CAO    CAE    CAN    .
 7MR      NAZ    CAO    HAZ1   .
 7MR      HAZ2   NAZ    .      .
 7MR      HAZ1   NAZ    .      .
 7MR      CAP    CAO    FBA    .
 7MR      FAQ    CAP    .      .
 7MR      FAF    CAP    .      .
 7MR      FBA    CAP    .      .
 7MR      CAN    CAO    SAM    .
 7MR      HAN1   CAN    .      .
 7MR      HAN2   CAN    .      .
 7MR      SAM    CAN    CAL    .
 7MR      OAY    SAM    .      .
 7MR      OAC    SAM    .      .
 7MR      CAL    SAM    CAX    .
 7MR      CAK    CAL    CAJ    .
 7MR      HAK    CAK    .      .
 7MR      CAJ    CAK    HAJ    .
 7MR      HAJ    CAJ    .      .
 7MR      CAX    CAL    CAW    .
 7MR      HAX    CAX    .      .
 7MR      CAW    CAX    CAV    .
 7MR      HAW    CAW    .      .
 7MR      CAV    CAW    OAU    .
 7MR      OAU    CAV    CAT    .
 7MR      CAT    OAU    CAS    .
 7MR      CAI    CAT    HAI    .
 7MR      HAI    CAI    .      .
 7MR      CAS    CAT    CAR    .
 7MR      HAS    CAS    .      .
 7MR      CAR    CAS    CAG    .
 7MR      HAR    CAR    .      .
 7MR      CAG    CAR    CAH    .
 7MR      HAG    CAG    .      .
 7MR      CAH    CAG    HAH    .
 7MR      HAH    CAH    .      END
 7MR      CAI    CAH    .    ADD
 7MR      CAV    CAJ    .    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
 7MR      CAI    CAT       single      1.390    0.020
 7MR      CAI    CAH       double      1.390    0.020
 7MR      HAI    CAI       single      1.083    0.020
 7MR      CAH    CAG       single      1.390    0.020
 7MR      HAH    CAH       single      1.083    0.020
 7MR      CAG    CAR       double      1.390    0.020
 7MR      HAG    CAG       single      1.083    0.020
 7MR      CAR    CAS       single      1.390    0.020
 7MR      HAR    CAR       single      1.083    0.020
 7MR      CAS    CAT       double      1.390    0.020
 7MR      HAS    CAS       single      1.083    0.020
 7MR      CAT    OAU       single      1.370    0.020
 7MR      OAU    CAV       single      1.370    0.020
 7MR      CAV    CAW       single      1.390    0.020
 7MR      CAV    CAJ       double      1.390    0.020
 7MR      CAJ    CAK       single      1.390    0.020
 7MR      HAJ    CAJ       single      1.083    0.020
 7MR      CAK    CAL       double      1.390    0.020
 7MR      HAK    CAK       single      1.083    0.020
 7MR      CAW    CAX       double      1.390    0.020
 7MR      HAW    CAW       single      1.083    0.020
 7MR      CAX    CAL       single      1.390    0.020
 7MR      HAX    CAX       single      1.083    0.020
 7MR      CAL    SAM       single      1.595    0.020
 7MR      SAM    CAN       single      1.662    0.020
 7MR      OAC    SAM       double      1.436    0.020
 7MR      OAY    SAM       double      1.436    0.020
 7MR      CAN    CAO       single      1.524    0.020
 7MR      HAN1   CAN       single      1.092    0.020
 7MR      HAN2   CAN       single      1.092    0.020
 7MR      CAP    CAO       single      1.524    0.020
 7MR      CAO    CAE       single      1.507    0.020
 7MR      NAZ    CAO       single      1.462    0.020
 7MR      FBA    CAP       single      1.320    0.020
 7MR      FAF    CAP       single      1.320    0.020
 7MR      FAQ    CAP       single      1.320    0.020
 7MR      HAZ1   NAZ       single      1.010    0.020
 7MR      HAZ2   NAZ       single      1.010    0.020
 7MR      NAD    CAE       single      1.330    0.020
 7MR      CAE    OAB       double      1.220    0.020
 7MR      OAA    NAD       single      1.392    0.020
 7MR      HNAD   NAD       single      1.010    0.020
 7MR      HOAA   OAA       single      0.967    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
 7MR      OAB    CAE    NAD     123.000    3.000
 7MR      OAB    CAE    CAO     120.500    3.000
 7MR      NAD    CAE    CAO     116.500    3.000
 7MR      CAE    NAD    HNAD    120.000    3.000
 7MR      CAE    NAD    OAA     120.000    3.000
 7MR      HNAD   NAD    OAA     120.200    3.000
 7MR      NAD    OAA    HOAA    120.000    3.000
 7MR      CAE    CAO    NAZ     109.500    3.000
 7MR      CAE    CAO    CAP     111.000    3.000
 7MR      CAE    CAO    CAN     109.470    3.000
 7MR      NAZ    CAO    CAP     109.500    3.000
 7MR      NAZ    CAO    CAN     109.500    3.000
 7MR      CAP    CAO    CAN     111.000    3.000
 7MR      CAO    NAZ    HAZ2    120.000    3.000
 7MR      CAO    NAZ    HAZ1    120.000    3.000
 7MR      HAZ2   NAZ    HAZ1    120.000    3.000
 7MR      CAO    CAP    FAQ     109.470    3.000
 7MR      CAO    CAP    FAF     109.470    3.000
 7MR      CAO    CAP    FBA     109.470    3.000
 7MR      FAQ    CAP    FAF     109.470    3.000
 7MR      FAQ    CAP    FBA     109.470    3.000
 7MR      FAF    CAP    FBA     109.470    3.000
 7MR      CAO    CAN    HAN1    109.470    3.000
 7MR      CAO    CAN    HAN2    109.470    3.000
 7MR      CAO    CAN    SAM     109.500    3.000
 7MR      HAN1   CAN    HAN2    107.900    3.000
 7MR      HAN1   CAN    SAM     109.500    3.000
 7MR      HAN2   CAN    SAM     109.500    3.000
 7MR      CAN    SAM    OAY     109.500    3.000
 7MR      CAN    SAM    OAC     109.500    3.000
 7MR      CAN    SAM    CAL     109.500    3.000
 7MR      OAY    SAM    OAC     109.500    3.000
 7MR      OAY    SAM    CAL     109.500    3.000
 7MR      OAC    SAM    CAL     109.500    3.000
 7MR      SAM    CAL    CAK     120.000    3.000
 7MR      SAM    CAL    CAX     120.000    3.000
 7MR      CAK    CAL    CAX     120.000    3.000
 7MR      CAL    CAK    HAK     120.000    3.000
 7MR      CAL    CAK    CAJ     120.000    3.000
 7MR      HAK    CAK    CAJ     120.000    3.000
 7MR      CAK    CAJ    HAJ     120.000    3.000
 7MR      CAK    CAJ    CAV     120.000    3.000
 7MR      HAJ    CAJ    CAV     120.000    3.000
 7MR      CAL    CAX    HAX     120.000    3.000
 7MR      CAL    CAX    CAW     120.000    3.000
 7MR      HAX    CAX    CAW     120.000    3.000
 7MR      CAX    CAW    HAW     120.000    3.000
 7MR      CAX    CAW    CAV     120.000    3.000
 7MR      HAW    CAW    CAV     120.000    3.000
 7MR      CAW    CAV    OAU     120.000    3.000
 7MR      CAW    CAV    CAJ     120.000    3.000
 7MR      OAU    CAV    CAJ     120.000    3.000
 7MR      CAV    OAU    CAT     120.000    3.000
 7MR      OAU    CAT    CAI     120.000    3.000
 7MR      OAU    CAT    CAS     120.000    3.000
 7MR      CAI    CAT    CAS     120.000    3.000
 7MR      CAT    CAI    HAI     120.000    3.000
 7MR      CAT    CAI    CAH     120.000    3.000
 7MR      HAI    CAI    CAH     120.000    3.000
 7MR      CAT    CAS    HAS     120.000    3.000
 7MR      CAT    CAS    CAR     120.000    3.000
 7MR      HAS    CAS    CAR     120.000    3.000
 7MR      CAS    CAR    HAR     120.000    3.000
 7MR      CAS    CAR    CAG     120.000    3.000
 7MR      HAR    CAR    CAG     120.000    3.000
 7MR      CAR    CAG    HAG     120.000    3.000
 7MR      CAR    CAG    CAH     120.000    3.000
 7MR      HAG    CAG    CAH     120.000    3.000
 7MR      CAG    CAH    HAH     120.000    3.000
 7MR      CAG    CAH    CAI     120.000    3.000
 7MR      HAH    CAH    CAI     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
 7MR      CONST_1  OAB    CAE    NAD    OAA        0.000    0.000   0
 7MR      var_1    CAE    NAD    OAA    HOAA     143.210   20.000   1
 7MR      var_2    OAB    CAE    CAO    CAN      -90.312   20.000   1
 7MR      var_3    CAE    CAO    NAZ    HAZ1      75.201   20.000   1
 7MR      var_4    CAE    CAO    CAP    FBA       59.993   20.000   1
 7MR      var_5    CAE    CAO    CAN    SAM       60.093   20.000   1
 7MR      var_6    CAO    CAN    SAM    CAL      179.982   20.000   1
 7MR      var_7    CAN    SAM    CAL    CAX       90.044   20.000   1
 7MR      CONST_2  SAM    CAL    CAK    CAJ      180.000    0.000   0
 7MR      CONST_3  CAL    CAK    CAJ    CAV        0.000    0.000   0
 7MR      CONST_4  SAM    CAL    CAX    CAW      180.000    0.000   0
 7MR      CONST_5  CAL    CAX    CAW    CAV        0.000    0.000   0
 7MR      CONST_6  CAX    CAW    CAV    OAU      180.000    0.000   0
 7MR      CONST_7  CAW    CAV    CAJ    CAK        0.000    0.000   0
 7MR      var_8    CAW    CAV    OAU    CAT     -135.081   20.000   1
 7MR      var_9    CAV    OAU    CAT    CAS     -135.052   20.000   1
 7MR      CONST_8  OAU    CAT    CAI    CAH      180.000    0.000   0
 7MR      CONST_9  CAT    CAI    CAH    CAG        0.000    0.000   0
 7MR      CONST_10 OAU    CAT    CAS    CAR      180.000    0.000   0
 7MR      CONST_11 CAT    CAS    CAR    CAG        0.000    0.000   0
 7MR      CONST_12 CAS    CAR    CAG    CAH        0.000    0.000   0
 7MR      CONST_13 CAR    CAG    CAH    CAI        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
 7MR      chir_01  SAM    CAL    OAY    OAC       negativ
 7MR      chir_02  CAO    CAN    CAP    NAZ       negativ
 7MR      chir_03  CAP    CAO    FBA    FAF       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
 7MR      plan-1    CAI       0.020
 7MR      plan-1    CAH       0.020
 7MR      plan-1    CAT       0.020
 7MR      plan-1    HAI       0.020
 7MR      plan-1    CAG       0.020
 7MR      plan-1    CAR       0.020
 7MR      plan-1    CAS       0.020
 7MR      plan-1    HAH       0.020
 7MR      plan-1    HAG       0.020
 7MR      plan-1    HAR       0.020
 7MR      plan-1    HAS       0.020
 7MR      plan-1    OAU       0.020
 7MR      plan-2    CAV       0.020
 7MR      plan-2    OAU       0.020
 7MR      plan-2    CAJ       0.020
 7MR      plan-2    CAW       0.020
 7MR      plan-2    CAK       0.020
 7MR      plan-2    CAX       0.020
 7MR      plan-2    CAL       0.020
 7MR      plan-2    HAJ       0.020
 7MR      plan-2    HAK       0.020
 7MR      plan-2    HAW       0.020
 7MR      plan-2    HAX       0.020
 7MR      plan-2    SAM       0.020
 7MR      plan-3    NAZ       0.020
 7MR      plan-3    CAO       0.020
 7MR      plan-3    HAZ1      0.020
 7MR      plan-3    HAZ2      0.020
 7MR      plan-4    CAE       0.020
 7MR      plan-4    CAO       0.020
 7MR      plan-4    OAB       0.020
 7MR      plan-4    NAD       0.020
 7MR      plan-4    HNAD      0.020
 7MR      plan-5    NAD       0.020
 7MR      plan-5    CAE       0.020
 7MR      plan-5    OAA       0.020
 7MR      plan-5    HNAD      0.020
# ------------------------------------------------------
