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
IFA      IFA '.                                   ' non-polymer        39  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IFA
#
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
 IFA           OAB    O    O        -0.500      0.000    0.000    0.000
 IFA           CAQ    C    C         0.000     -0.432    1.174    0.028
 IFA           OAP    O    O2       -0.500      0.370    2.134    0.039
 IFA           CAA    C    CH3       0.000      1.844    1.882    0.018
 IFA           HAA3   H    H         0.000      2.377    2.804    0.015
 IFA           HAA2   H    H         0.000      2.137    1.324    0.876
 IFA           HAA1   H    H         0.000      2.113    1.332   -0.853
 IFA           CAN    C    CH2       0.000     -1.916    1.432    0.049
 IFA           HAN1   H    H         0.000     -2.195    2.020   -0.827
 IFA           HAN2   H    H         0.000     -2.176    1.984    0.955
 IFA           CAM    C    CH2       0.000     -2.665    0.098    0.031
 IFA           HAM1   H    H         0.000     -2.384   -0.489    0.907
 IFA           HAM2   H    H         0.000     -2.403   -0.454   -0.875
 IFA           NAO    N    NH1       0.000     -4.108    0.347    0.051
 IFA           HNAO   H    H         0.000     -4.456    1.295    0.073
 IFA           CAR    C    C         0.000     -4.972   -0.687    0.041
 IFA           OAC    O    O         0.000     -4.552   -1.829    0.013
 IFA           CAX    C    CR6       0.000     -6.425   -0.436    0.061
 IFA           CAL    C    CR16      0.000     -6.909    0.873    0.092
 IFA           HAL    H    H         0.000     -6.219    1.707    0.101
 IFA           CAV    C    CR6       0.000     -7.325   -1.510    0.050
 IFA           OAD    O    OH1       0.000     -6.862   -2.784    0.021
 IFA           HOAD   H    H         0.000     -6.766   -3.070   -0.898
 IFA           CAU    C    CR6       0.000     -8.693   -1.269    0.075
 IFA           IAG    I    I         0.000    -10.038   -2.876    0.067
 IFA           CAK    C    CR16      0.000     -9.169    0.025    0.106
 IFA           HAK    H    H         0.000    -10.236    0.207    0.125
 IFA           CAW    C    CR6       0.000     -8.280    1.102    0.111
 IFA           CAY    C    CR6       0.000     -8.798    2.492    0.145
 IFA           CAT    C    CR6       0.000     -9.780    2.894   -0.760
 IFA           FAF    F    F         0.000    -10.261    2.019   -1.671
 IFA           CAI    C    CR16      0.000     -8.303    3.400    1.078
 IFA           HAI    H    H         0.000     -7.535    3.094    1.777
 IFA           CAH    C    CR16      0.000     -8.791    4.690    1.110
 IFA           HAH    H    H         0.000     -8.408    5.394    1.838
 IFA           CAS    C    CR6       0.000     -9.770    5.086    0.212
 IFA           FAE    F    F         0.000    -10.245    6.349    0.248
 IFA           CAJ    C    CR16      0.000    -10.264    4.189   -0.721
 IFA           HAJ    H    H         0.000    -11.029    4.502   -1.420
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
 IFA      OAB    n/a    CAQ    START
 IFA      CAQ    OAB    CAN    .
 IFA      OAP    CAQ    CAA    .
 IFA      CAA    OAP    HAA1   .
 IFA      HAA3   CAA    .      .
 IFA      HAA2   CAA    .      .
 IFA      HAA1   CAA    .      .
 IFA      CAN    CAQ    CAM    .
 IFA      HAN1   CAN    .      .
 IFA      HAN2   CAN    .      .
 IFA      CAM    CAN    NAO    .
 IFA      HAM1   CAM    .      .
 IFA      HAM2   CAM    .      .
 IFA      NAO    CAM    CAR    .
 IFA      HNAO   NAO    .      .
 IFA      CAR    NAO    CAX    .
 IFA      OAC    CAR    .      .
 IFA      CAX    CAR    CAV    .
 IFA      CAL    CAX    HAL    .
 IFA      HAL    CAL    .      .
 IFA      CAV    CAX    CAU    .
 IFA      OAD    CAV    HOAD   .
 IFA      HOAD   OAD    .      .
 IFA      CAU    CAV    CAK    .
 IFA      IAG    CAU    .      .
 IFA      CAK    CAU    CAW    .
 IFA      HAK    CAK    .      .
 IFA      CAW    CAK    CAY    .
 IFA      CAY    CAW    CAI    .
 IFA      CAT    CAY    FAF    .
 IFA      FAF    CAT    .      .
 IFA      CAI    CAY    CAH    .
 IFA      HAI    CAI    .      .
 IFA      CAH    CAI    CAS    .
 IFA      HAH    CAH    .      .
 IFA      CAS    CAH    CAJ    .
 IFA      FAE    CAS    .      .
 IFA      CAJ    CAS    HAJ    .
 IFA      HAJ    CAJ    .      END
 IFA      CAT    CAJ    .    ADD
 IFA      CAW    CAL    .    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
 IFA      FAF    CAT       single      1.345    0.020
 IFA      CAT    CAJ       single      1.390    0.020
 IFA      CAT    CAY       double      1.487    0.020
 IFA      CAJ    CAS       double      1.390    0.020
 IFA      HAJ    CAJ       single      1.083    0.020
 IFA      FAE    CAS       single      1.345    0.020
 IFA      CAS    CAH       single      1.390    0.020
 IFA      CAH    CAI       double      1.390    0.020
 IFA      HAH    CAH       single      1.083    0.020
 IFA      CAI    CAY       single      1.390    0.020
 IFA      HAI    CAI       single      1.083    0.020
 IFA      CAY    CAW       single      1.487    0.020
 IFA      CAW    CAL       double      1.390    0.020
 IFA      CAW    CAK       single      1.390    0.020
 IFA      CAL    CAX       single      1.390    0.020
 IFA      HAL    CAL       single      1.083    0.020
 IFA      CAK    CAU       double      1.390    0.020
 IFA      HAK    CAK       single      1.083    0.020
 IFA      IAG    CAU       single      2.090    0.020
 IFA      CAU    CAV       single      1.487    0.020
 IFA      CAV    CAX       double      1.487    0.020
 IFA      OAD    CAV       single      1.362    0.020
 IFA      HOAD   OAD       single      0.967    0.020
 IFA      CAX    CAR       single      1.500    0.020
 IFA      OAC    CAR       double      1.220    0.020
 IFA      CAR    NAO       single      1.330    0.020
 IFA      NAO    CAM       single      1.450    0.020
 IFA      HNAO   NAO       single      1.010    0.020
 IFA      CAM    CAN       single      1.524    0.020
 IFA      HAM1   CAM       single      1.092    0.020
 IFA      HAM2   CAM       single      1.092    0.020
 IFA      CAN    CAQ       single      1.510    0.020
 IFA      HAN1   CAN       single      1.092    0.020
 IFA      HAN2   CAN       single      1.092    0.020
 IFA      OAP    CAQ       deloc       1.454    0.020
 IFA      CAQ    OAB       deloc       1.220    0.020
 IFA      CAA    OAP       single      1.426    0.020
 IFA      HAA1   CAA       single      1.059    0.020
 IFA      HAA2   CAA       single      1.059    0.020
 IFA      HAA3   CAA       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
 IFA      OAB    CAQ    OAP     119.000    3.000
 IFA      OAB    CAQ    CAN     120.500    3.000
 IFA      OAP    CAQ    CAN     120.000    3.000
 IFA      CAQ    OAP    CAA     120.000    3.000
 IFA      OAP    CAA    HAA3    109.470    3.000
 IFA      OAP    CAA    HAA2    109.470    3.000
 IFA      OAP    CAA    HAA1    109.470    3.000
 IFA      HAA3   CAA    HAA2    109.470    3.000
 IFA      HAA3   CAA    HAA1    109.470    3.000
 IFA      HAA2   CAA    HAA1    109.470    3.000
 IFA      CAQ    CAN    HAN1    109.470    3.000
 IFA      CAQ    CAN    HAN2    109.470    3.000
 IFA      CAQ    CAN    CAM     109.470    3.000
 IFA      HAN1   CAN    HAN2    107.900    3.000
 IFA      HAN1   CAN    CAM     109.470    3.000
 IFA      HAN2   CAN    CAM     109.470    3.000
 IFA      CAN    CAM    HAM1    109.470    3.000
 IFA      CAN    CAM    HAM2    109.470    3.000
 IFA      CAN    CAM    NAO     112.000    3.000
 IFA      HAM1   CAM    HAM2    107.900    3.000
 IFA      HAM1   CAM    NAO     109.470    3.000
 IFA      HAM2   CAM    NAO     109.470    3.000
 IFA      CAM    NAO    HNAO    118.500    3.000
 IFA      CAM    NAO    CAR     121.500    3.000
 IFA      HNAO   NAO    CAR     120.000    3.000
 IFA      NAO    CAR    OAC     123.000    3.000
 IFA      NAO    CAR    CAX     120.000    3.000
 IFA      OAC    CAR    CAX     120.500    3.000
 IFA      CAR    CAX    CAL     120.000    3.000
 IFA      CAR    CAX    CAV     120.000    3.000
 IFA      CAL    CAX    CAV     120.000    3.000
 IFA      CAX    CAL    HAL     120.000    3.000
 IFA      CAX    CAL    CAW     120.000    3.000
 IFA      HAL    CAL    CAW     120.000    3.000
 IFA      CAX    CAV    OAD     120.000    3.000
 IFA      CAX    CAV    CAU     120.000    3.000
 IFA      OAD    CAV    CAU     120.000    3.000
 IFA      CAV    OAD    HOAD    109.470    3.000
 IFA      CAV    CAU    IAG     120.000    3.000
 IFA      CAV    CAU    CAK     120.000    3.000
 IFA      IAG    CAU    CAK     120.000    3.000
 IFA      CAU    CAK    HAK     120.000    3.000
 IFA      CAU    CAK    CAW     120.000    3.000
 IFA      HAK    CAK    CAW     120.000    3.000
 IFA      CAK    CAW    CAY     120.000    3.000
 IFA      CAK    CAW    CAL     120.000    3.000
 IFA      CAY    CAW    CAL     120.000    3.000
 IFA      CAW    CAY    CAT     120.000    3.000
 IFA      CAW    CAY    CAI     120.000    3.000
 IFA      CAT    CAY    CAI     120.000    3.000
 IFA      CAY    CAT    FAF     120.000    3.000
 IFA      CAY    CAT    CAJ     120.000    3.000
 IFA      FAF    CAT    CAJ     120.000    3.000
 IFA      CAY    CAI    HAI     120.000    3.000
 IFA      CAY    CAI    CAH     120.000    3.000
 IFA      HAI    CAI    CAH     120.000    3.000
 IFA      CAI    CAH    HAH     120.000    3.000
 IFA      CAI    CAH    CAS     120.000    3.000
 IFA      HAH    CAH    CAS     120.000    3.000
 IFA      CAH    CAS    FAE     120.000    3.000
 IFA      CAH    CAS    CAJ     120.000    3.000
 IFA      FAE    CAS    CAJ     120.000    3.000
 IFA      CAS    CAJ    HAJ     120.000    3.000
 IFA      CAS    CAJ    CAT     120.000    3.000
 IFA      HAJ    CAJ    CAT     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
 IFA      var_1    OAB    CAQ    OAP    CAA       -0.007   20.000   1
 IFA      var_2    CAQ    OAP    CAA    HAA1      59.093   20.000   1
 IFA      var_3    OAB    CAQ    CAN    CAM        0.020   20.000   3
 IFA      var_4    CAQ    CAN    CAM    NAO      179.996   20.000   3
 IFA      var_5    CAN    CAM    NAO    CAR     -179.948   20.000   3
 IFA      CONST_1  CAM    NAO    CAR    CAX      180.000    0.000   0
 IFA      var_6    NAO    CAR    CAX    CAV      179.991   20.000   1
 IFA      CONST_2  CAR    CAX    CAL    CAW      180.000    0.000   0
 IFA      CONST_3  CAR    CAX    CAV    CAU      180.000    0.000   0
 IFA      var_7    CAX    CAV    OAD    HOAD     -90.310   20.000   1
 IFA      CONST_4  CAX    CAV    CAU    CAK        0.000    0.000   0
 IFA      CONST_5  CAV    CAU    CAK    CAW        0.000    0.000   0
 IFA      CONST_6  CAU    CAK    CAW    CAY      180.000    0.000   0
 IFA      CONST_7  CAK    CAW    CAL    CAX        0.000    0.000   0
 IFA      CONST_8  CAK    CAW    CAY    CAI      180.000    0.000   0
 IFA      CONST_9  CAW    CAY    CAT    FAF        0.000    0.000   0
 IFA      CONST_10 CAY    CAT    CAJ    CAS        0.000    0.000   0
 IFA      CONST_11 CAW    CAY    CAI    CAH      180.000    0.000   0
 IFA      CONST_12 CAY    CAI    CAH    CAS        0.000    0.000   0
 IFA      CONST_13 CAI    CAH    CAS    CAJ        0.000    0.000   0
 IFA      CONST_14 CAH    CAS    CAJ    CAT        0.000    0.000   0
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
 IFA      plan-1    CAT       0.020
 IFA      plan-1    FAF       0.020
 IFA      plan-1    CAJ       0.020
 IFA      plan-1    CAY       0.020
 IFA      plan-1    CAS       0.020
 IFA      plan-1    CAH       0.020
 IFA      plan-1    CAI       0.020
 IFA      plan-1    HAJ       0.020
 IFA      plan-1    FAE       0.020
 IFA      plan-1    HAH       0.020
 IFA      plan-1    HAI       0.020
 IFA      plan-1    CAW       0.020
 IFA      plan-2    CAW       0.020
 IFA      plan-2    CAY       0.020
 IFA      plan-2    CAL       0.020
 IFA      plan-2    CAK       0.020
 IFA      plan-2    CAU       0.020
 IFA      plan-2    CAV       0.020
 IFA      plan-2    CAX       0.020
 IFA      plan-2    HAL       0.020
 IFA      plan-2    HAK       0.020
 IFA      plan-2    IAG       0.020
 IFA      plan-2    OAD       0.020
 IFA      plan-2    CAR       0.020
 IFA      plan-3    CAR       0.020
 IFA      plan-3    CAX       0.020
 IFA      plan-3    OAC       0.020
 IFA      plan-3    NAO       0.020
 IFA      plan-3    HNAO      0.020
 IFA      plan-4    NAO       0.020
 IFA      plan-4    CAR       0.020
 IFA      plan-4    CAM       0.020
 IFA      plan-4    HNAO      0.020
 IFA      plan-5    CAQ       0.020
 IFA      plan-5    CAN       0.020
 IFA      plan-5    OAB       0.020
 IFA      plan-5    OAP       0.020
# ------------------------------------------------------
