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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
DFE DFE '2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUO' non-polymer 15 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFE
#
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
DFE FAD F F 0.000 0.000 0.000 0.000
DFE CAJ C CT 0.000 -1.243 0.386 0.513
DFE FAE F F 0.000 -1.526 1.696 0.113
DFE FAF F F 0.000 -1.212 0.322 1.910
DFE CAG C CH2 0.000 -2.328 -0.555 -0.017
DFE HAG1 H H 0.000 -3.298 -0.255 0.385
DFE HAG2 H H 0.000 -2.107 -1.578 0.296
DFE OAH O O2 0.000 -2.361 -0.488 -1.444
DFE CAI C CT 0.000 -3.387 -1.384 -1.875
DFE FAB F F 0.000 -4.612 -0.984 -1.332
DFE FAC F F 0.000 -3.086 -2.681 -1.445
DFE CAA C CH3 0.000 -3.475 -1.361 -3.403
DFE HAA3 H H 0.000 -2.547 -1.663 -3.816
DFE HAA2 H H 0.000 -4.236 -2.024 -3.724
DFE HAA1 H H 0.000 -3.703 -0.379 -3.729
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
DFE FAD n/a CAJ START
DFE CAJ FAD CAG .
DFE FAE CAJ . .
DFE FAF CAJ . .
DFE CAG CAJ OAH .
DFE HAG1 CAG . .
DFE HAG2 CAG . .
DFE OAH CAG CAI .
DFE CAI OAH CAA .
DFE FAB CAI . .
DFE FAC CAI . .
DFE CAA CAI HAA1 .
DFE HAA3 CAA . .
DFE HAA2 CAA . .
DFE HAA1 CAA . END
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
DFE CAA CAI single 1.524 0.020
DFE HAA1 CAA single 1.059 0.020
DFE HAA2 CAA single 1.059 0.020
DFE HAA3 CAA single 1.059 0.020
DFE FAB CAI single 1.320 0.020
DFE FAC CAI single 1.320 0.020
DFE CAI OAH single 1.426 0.020
DFE OAH CAG single 1.426 0.020
DFE CAG CAJ single 1.524 0.020
DFE HAG1 CAG single 1.092 0.020
DFE HAG2 CAG single 1.092 0.020
DFE FAE CAJ single 1.320 0.020
DFE FAF CAJ single 1.320 0.020
DFE CAJ FAD single 1.320 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
DFE FAD CAJ FAE 109.470 3.000
DFE FAD CAJ FAF 109.470 3.000
DFE FAD CAJ CAG 109.470 3.000
DFE FAE CAJ FAF 109.470 3.000
DFE FAE CAJ CAG 109.470 3.000
DFE FAF CAJ CAG 109.470 3.000
DFE CAJ CAG HAG1 109.470 3.000
DFE CAJ CAG HAG2 109.470 3.000
DFE CAJ CAG OAH 109.500 3.000
DFE HAG1 CAG HAG2 107.900 3.000
DFE HAG1 CAG OAH 109.470 3.000
DFE HAG2 CAG OAH 109.470 3.000
DFE CAG OAH CAI 111.800 3.000
DFE OAH CAI FAB 109.500 3.000
DFE OAH CAI FAC 109.500 3.000
DFE OAH CAI CAA 109.470 3.000
DFE FAB CAI FAC 109.470 3.000
DFE FAB CAI CAA 109.470 3.000
DFE FAC CAI CAA 109.470 3.000
DFE CAI CAA HAA3 109.470 3.000
DFE CAI CAA HAA2 109.470 3.000
DFE CAI CAA HAA1 109.470 3.000
DFE HAA3 CAA HAA2 109.470 3.000
DFE HAA3 CAA HAA1 109.470 3.000
DFE HAA2 CAA HAA1 109.470 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
DFE var_1 FAD CAJ CAG OAH -60.032 20.000 1
DFE var_2 CAJ CAG OAH CAI 179.992 20.000 1
DFE var_3 CAG OAH CAI CAA -180.000 20.000 1
DFE var_4 OAH CAI CAA HAA1 -59.969 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
DFE chir_01 CAI CAA FAB FAC negativ
DFE chir_02 CAJ CAG FAE FAF negativ
# ------------------------------------------------------
|
