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
FHI      FHI '.                                   ' non-polymer        25  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FHI
#
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
 FHI           IAS    I    I         0.000      0.000    0.000    0.000
 FHI           CAR    C    CR6       0.000     -1.815    0.075    1.044
 FHI           CAK    C    CR6       0.000     -1.812    0.147    2.429
 FHI           OAL    O    OH1       0.000     -0.637    0.163    3.107
 FHI           HAL    H    H         0.000     -0.345    1.077    3.219
 FHI           CAJ    C    CR6       0.000     -3.026    0.192    3.129
 FHI           CAC    C    C         0.000     -3.030    0.263    4.602
 FHI           OAB    O    OC       -0.500     -1.948    0.278    5.231
 FHI           OAD    O    OC       -0.500     -4.114    0.307    5.224
 FHI           CAI    C    CR16      0.000     -4.231    0.175    2.426
 FHI           HAI    H    H         0.000     -5.172    0.213    2.960
 FHI           CAQ    C    CR16      0.000     -3.006    0.058    0.351
 FHI           HAQ    H    H         0.000     -3.000    0.005   -0.730
 FHI           CAP    C    CR6       0.000     -4.219    0.108    1.038
 FHI           CAO    C    CR6       0.000     -5.499    0.089    0.288
 FHI           CAN    C    CR6       0.000     -6.420   -0.937    0.497
 FHI           FAT    F    F         0.000     -6.151   -1.914    1.391
 FHI           CAH    C    CR16      0.000     -5.782    1.094   -0.636
 FHI           HAH    H    H         0.000     -5.068    1.890   -0.806
 FHI           CAG    C    CR16      0.000     -6.972    1.073   -1.333
 FHI           HAG    H    H         0.000     -7.192    1.854   -2.050
 FHI           CAF    C    CR6       0.000     -7.888    0.055   -1.117
 FHI           FAE    F    F         0.000     -9.051    0.040   -1.802
 FHI           CAM    C    CR16      0.000     -7.612   -0.945   -0.201
 FHI           HAM    H    H         0.000     -8.332   -1.736   -0.031
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
 FHI      IAS    n/a    CAR    START
 FHI      CAR    IAS    CAQ    .
 FHI      CAK    CAR    CAJ    .
 FHI      OAL    CAK    HAL    .
 FHI      HAL    OAL    .      .
 FHI      CAJ    CAK    CAI    .
 FHI      CAC    CAJ    OAD    .
 FHI      OAB    CAC    .      .
 FHI      OAD    CAC    .      .
 FHI      CAI    CAJ    HAI    .
 FHI      HAI    CAI    .      .
 FHI      CAQ    CAR    CAP    .
 FHI      HAQ    CAQ    .      .
 FHI      CAP    CAQ    CAO    .
 FHI      CAO    CAP    CAH    .
 FHI      CAN    CAO    FAT    .
 FHI      FAT    CAN    .      .
 FHI      CAH    CAO    CAG    .
 FHI      HAH    CAH    .      .
 FHI      CAG    CAH    CAF    .
 FHI      HAG    CAG    .      .
 FHI      CAF    CAG    CAM    .
 FHI      FAE    CAF    .      .
 FHI      CAM    CAF    HAM    .
 FHI      HAM    CAM    .      END
 FHI      CAN    CAM    .    ADD
 FHI      CAP    CAI    .    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
 FHI      FAT    CAN       single      1.345    0.020
 FHI      CAN    CAM       single      1.390    0.020
 FHI      CAN    CAO       double      1.487    0.020
 FHI      CAM    CAF       double      1.390    0.020
 FHI      HAM    CAM       single      1.083    0.020
 FHI      FAE    CAF       single      1.345    0.020
 FHI      CAF    CAG       single      1.390    0.020
 FHI      CAG    CAH       double      1.390    0.020
 FHI      HAG    CAG       single      1.083    0.020
 FHI      CAH    CAO       single      1.390    0.020
 FHI      HAH    CAH       single      1.083    0.020
 FHI      CAO    CAP       single      1.487    0.020
 FHI      CAP    CAI       double      1.390    0.020
 FHI      CAP    CAQ       single      1.390    0.020
 FHI      CAI    CAJ       single      1.390    0.020
 FHI      HAI    CAI       single      1.083    0.020
 FHI      CAC    CAJ       single      1.500    0.020
 FHI      CAJ    CAK       double      1.487    0.020
 FHI      OAD    CAC       deloc       1.250    0.020
 FHI      OAB    CAC       deloc       1.250    0.020
 FHI      CAQ    CAR       double      1.390    0.020
 FHI      HAQ    CAQ       single      1.083    0.020
 FHI      CAR    IAS       single      2.090    0.020
 FHI      CAK    CAR       single      1.487    0.020
 FHI      OAL    CAK       single      1.362    0.020
 FHI      HAL    OAL       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
 FHI      IAS    CAR    CAK     120.000    3.000
 FHI      IAS    CAR    CAQ     120.000    3.000
 FHI      CAK    CAR    CAQ     120.000    3.000
 FHI      CAR    CAK    OAL     120.000    3.000
 FHI      CAR    CAK    CAJ     120.000    3.000
 FHI      OAL    CAK    CAJ     120.000    3.000
 FHI      CAK    OAL    HAL     109.470    3.000
 FHI      CAK    CAJ    CAC     120.000    3.000
 FHI      CAK    CAJ    CAI     120.000    3.000
 FHI      CAC    CAJ    CAI     120.000    3.000
 FHI      CAJ    CAC    OAB     120.000    3.000
 FHI      CAJ    CAC    OAD     120.000    3.000
 FHI      OAB    CAC    OAD     123.000    3.000
 FHI      CAJ    CAI    HAI     120.000    3.000
 FHI      CAJ    CAI    CAP     120.000    3.000
 FHI      HAI    CAI    CAP     120.000    3.000
 FHI      CAR    CAQ    HAQ     120.000    3.000
 FHI      CAR    CAQ    CAP     120.000    3.000
 FHI      HAQ    CAQ    CAP     120.000    3.000
 FHI      CAQ    CAP    CAO     120.000    3.000
 FHI      CAQ    CAP    CAI     120.000    3.000
 FHI      CAO    CAP    CAI     120.000    3.000
 FHI      CAP    CAO    CAN     120.000    3.000
 FHI      CAP    CAO    CAH     120.000    3.000
 FHI      CAN    CAO    CAH     120.000    3.000
 FHI      CAO    CAN    FAT     120.000    3.000
 FHI      CAO    CAN    CAM     120.000    3.000
 FHI      FAT    CAN    CAM     120.000    3.000
 FHI      CAO    CAH    HAH     120.000    3.000
 FHI      CAO    CAH    CAG     120.000    3.000
 FHI      HAH    CAH    CAG     120.000    3.000
 FHI      CAH    CAG    HAG     120.000    3.000
 FHI      CAH    CAG    CAF     120.000    3.000
 FHI      HAG    CAG    CAF     120.000    3.000
 FHI      CAG    CAF    FAE     120.000    3.000
 FHI      CAG    CAF    CAM     120.000    3.000
 FHI      FAE    CAF    CAM     120.000    3.000
 FHI      CAF    CAM    HAM     120.000    3.000
 FHI      CAF    CAM    CAN     120.000    3.000
 FHI      HAM    CAM    CAN     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
 FHI      CONST_1  IAS    CAR    CAK    CAJ      180.000    0.000   0
 FHI      var_1    CAR    CAK    OAL    HAL       90.001   20.000   1
 FHI      CONST_2  CAR    CAK    CAJ    CAI        0.000    0.000   0
 FHI      var_2    CAK    CAJ    CAC    OAD      179.781   20.000   1
 FHI      CONST_3  CAK    CAJ    CAI    CAP        0.000    0.000   0
 FHI      CONST_4  IAS    CAR    CAQ    CAP      180.000    0.000   0
 FHI      CONST_5  CAR    CAQ    CAP    CAO      180.000    0.000   0
 FHI      CONST_6  CAQ    CAP    CAI    CAJ        0.000    0.000   0
 FHI      CONST_7  CAQ    CAP    CAO    CAH        0.000    0.000   0
 FHI      CONST_8  CAP    CAO    CAN    FAT        0.000    0.000   0
 FHI      CONST_9  CAO    CAN    CAM    CAF        0.000    0.000   0
 FHI      CONST_10 CAP    CAO    CAH    CAG      180.000    0.000   0
 FHI      CONST_11 CAO    CAH    CAG    CAF        0.000    0.000   0
 FHI      CONST_12 CAH    CAG    CAF    CAM        0.000    0.000   0
 FHI      CONST_13 CAG    CAF    CAM    CAN        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
 FHI      plan-1    CAN       0.020
 FHI      plan-1    FAT       0.020
 FHI      plan-1    CAM       0.020
 FHI      plan-1    CAO       0.020
 FHI      plan-1    CAF       0.020
 FHI      plan-1    CAG       0.020
 FHI      plan-1    CAH       0.020
 FHI      plan-1    HAM       0.020
 FHI      plan-1    FAE       0.020
 FHI      plan-1    HAG       0.020
 FHI      plan-1    HAH       0.020
 FHI      plan-1    CAP       0.020
 FHI      plan-2    CAP       0.020
 FHI      plan-2    CAO       0.020
 FHI      plan-2    CAI       0.020
 FHI      plan-2    CAQ       0.020
 FHI      plan-2    CAJ       0.020
 FHI      plan-2    CAR       0.020
 FHI      plan-2    CAK       0.020
 FHI      plan-2    HAI       0.020
 FHI      plan-2    CAC       0.020
 FHI      plan-2    HAQ       0.020
 FHI      plan-2    IAS       0.020
 FHI      plan-2    OAL       0.020
 FHI      plan-3    CAC       0.020
 FHI      plan-3    CAJ       0.020
 FHI      plan-3    OAD       0.020
 FHI      plan-3    OAB       0.020
# ------------------------------------------------------
