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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
APF APF '"1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENY' non-polymer 30 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APF
#
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
APF F13 F F 0.000 0.000 0.000 0.000
APF C1 C CT 0.000 -0.215 -0.049 1.382
APF F11 F F 0.000 0.837 0.596 2.041
APF F12 F F 0.000 -0.277 -1.383 1.797
APF C2 C C 0.000 -1.512 0.640 1.712
APF O2 O O 0.000 -1.517 1.598 2.449
APF C3 C CH1 0.000 -2.805 0.136 1.124
APF H3 H H 0.000 -2.735 -0.948 0.959
APF N3 N NH1 0.000 -3.904 0.419 2.050
APF HN3 H H 0.000 -4.408 1.291 1.983
APF CN1 C C 0.000 -4.242 -0.485 2.992
APF ON1 O O 0.000 -3.635 -1.531 3.072
APF CN2 C CH3 0.000 -5.373 -0.193 3.944
APF HC23 H H 0.000 -5.494 -1.008 4.610
APF HC22 H H 0.000 -5.154 0.684 4.496
APF HC21 H H 0.000 -6.269 -0.050 3.397
APF C4 C CH2 0.000 -3.067 0.838 -0.208
APF H41 H H 0.000 -2.246 0.629 -0.897
APF H42 H H 0.000 -3.137 1.915 -0.043
APF CP1 C CR6 0.000 -4.360 0.334 -0.796
APF CP6 C CR16 0.000 -4.354 -0.757 -1.642
APF HP6 H H 0.000 -3.420 -1.248 -1.886
APF CP5 C CR16 0.000 -5.541 -1.222 -2.178
APF HP5 H H 0.000 -5.538 -2.083 -2.836
APF CP4 C CR16 0.000 -6.731 -0.591 -1.874
APF HP4 H H 0.000 -7.660 -0.954 -2.296
APF CP3 C CR16 0.000 -6.737 0.504 -1.031
APF HP3 H H 0.000 -7.670 0.999 -0.793
APF CP2 C CR16 0.000 -5.550 0.968 -0.492
APF HP2 H H 0.000 -5.554 1.826 0.168
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
APF F13 n/a C1 START
APF C1 F13 C2 .
APF F11 C1 . .
APF F12 C1 . .
APF C2 C1 C3 .
APF O2 C2 . .
APF C3 C2 C4 .
APF H3 C3 . .
APF N3 C3 CN1 .
APF HN3 N3 . .
APF CN1 N3 CN2 .
APF ON1 CN1 . .
APF CN2 CN1 HC21 .
APF HC23 CN2 . .
APF HC22 CN2 . .
APF HC21 CN2 . .
APF C4 C3 CP1 .
APF H41 C4 . .
APF H42 C4 . .
APF CP1 C4 CP6 .
APF CP6 CP1 CP5 .
APF HP6 CP6 . .
APF CP5 CP6 CP4 .
APF HP5 CP5 . .
APF CP4 CP5 CP3 .
APF HP4 CP4 . .
APF CP3 CP4 CP2 .
APF HP3 CP3 . .
APF CP2 CP3 HP2 .
APF HP2 CP2 . END
APF CP1 CP2 . 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
APF CN2 CN1 single 1.500 0.020
APF HC21 CN2 single 1.059 0.020
APF HC22 CN2 single 1.059 0.020
APF HC23 CN2 single 1.059 0.020
APF ON1 CN1 double 1.220 0.020
APF CN1 N3 single 1.330 0.020
APF N3 C3 single 1.450 0.020
APF HN3 N3 single 1.010 0.020
APF C3 C2 single 1.500 0.020
APF C4 C3 single 1.524 0.020
APF H3 C3 single 1.099 0.020
APF C2 C1 single 1.507 0.020
APF O2 C2 double 1.220 0.020
APF F11 C1 single 1.320 0.020
APF F12 C1 single 1.320 0.020
APF C1 F13 single 1.320 0.020
APF CP1 C4 single 1.511 0.020
APF H41 C4 single 1.092 0.020
APF H42 C4 single 1.092 0.020
APF CP1 CP2 double 1.390 0.020
APF CP6 CP1 single 1.390 0.020
APF CP2 CP3 single 1.390 0.020
APF HP2 CP2 single 1.083 0.020
APF CP3 CP4 double 1.390 0.020
APF HP3 CP3 single 1.083 0.020
APF CP4 CP5 single 1.390 0.020
APF HP4 CP4 single 1.083 0.020
APF CP5 CP6 double 1.390 0.020
APF HP5 CP5 single 1.083 0.020
APF HP6 CP6 single 1.083 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
APF F13 C1 F11 109.470 3.000
APF F13 C1 F12 109.470 3.000
APF F13 C1 C2 109.470 3.000
APF F11 C1 F12 109.470 3.000
APF F11 C1 C2 109.470 3.000
APF F12 C1 C2 109.470 3.000
APF C1 C2 O2 120.500 3.000
APF C1 C2 C3 120.000 3.000
APF O2 C2 C3 120.500 3.000
APF C2 C3 H3 108.810 3.000
APF C2 C3 N3 111.600 3.000
APF C2 C3 C4 109.470 3.000
APF H3 C3 N3 108.550 3.000
APF H3 C3 C4 108.340 3.000
APF N3 C3 C4 110.000 3.000
APF C3 N3 HN3 118.500 3.000
APF C3 N3 CN1 121.500 3.000
APF HN3 N3 CN1 120.000 3.000
APF N3 CN1 ON1 123.000 3.000
APF N3 CN1 CN2 116.500 3.000
APF ON1 CN1 CN2 123.000 3.000
APF CN1 CN2 HC23 109.470 3.000
APF CN1 CN2 HC22 109.470 3.000
APF CN1 CN2 HC21 109.470 3.000
APF HC23 CN2 HC22 109.470 3.000
APF HC23 CN2 HC21 109.470 3.000
APF HC22 CN2 HC21 109.470 3.000
APF C3 C4 H41 109.470 3.000
APF C3 C4 H42 109.470 3.000
APF C3 C4 CP1 109.470 3.000
APF H41 C4 H42 107.900 3.000
APF H41 C4 CP1 109.470 3.000
APF H42 C4 CP1 109.470 3.000
APF C4 CP1 CP6 120.000 3.000
APF C4 CP1 CP2 120.000 3.000
APF CP6 CP1 CP2 120.000 3.000
APF CP1 CP6 HP6 120.000 3.000
APF CP1 CP6 CP5 120.000 3.000
APF HP6 CP6 CP5 120.000 3.000
APF CP6 CP5 HP5 120.000 3.000
APF CP6 CP5 CP4 120.000 3.000
APF HP5 CP5 CP4 120.000 3.000
APF CP5 CP4 HP4 120.000 3.000
APF CP5 CP4 CP3 120.000 3.000
APF HP4 CP4 CP3 120.000 3.000
APF CP4 CP3 HP3 120.000 3.000
APF CP4 CP3 CP2 120.000 3.000
APF HP3 CP3 CP2 120.000 3.000
APF CP3 CP2 HP2 120.000 3.000
APF CP3 CP2 CP1 120.000 3.000
APF HP2 CP2 CP1 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
APF var_1 F13 C1 C2 C3 60.004 20.000 1
APF var_2 C1 C2 C3 C4 -90.022 20.000 3
APF var_3 C2 C3 N3 CN1 -90.043 20.000 3
APF CONST_1 C3 N3 CN1 CN2 180.000 0.000 0
APF var_4 N3 CN1 CN2 HC21 60.125 20.000 1
APF var_5 C2 C3 C4 CP1 180.000 20.000 3
APF var_6 C3 C4 CP1 CP6 -90.250 20.000 2
APF CONST_2 C4 CP1 CP2 CP3 180.000 0.000 0
APF CONST_3 C4 CP1 CP6 CP5 180.000 0.000 0
APF CONST_4 CP1 CP6 CP5 CP4 0.000 0.000 0
APF CONST_5 CP6 CP5 CP4 CP3 0.000 0.000 0
APF CONST_6 CP5 CP4 CP3 CP2 0.000 0.000 0
APF CONST_7 CP4 CP3 CP2 CP1 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
APF chir_01 C3 N3 C2 C4 positiv
APF chir_02 C1 C2 F11 F12 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
APF plan-1 CN1 0.020
APF plan-1 CN2 0.020
APF plan-1 ON1 0.020
APF plan-1 N3 0.020
APF plan-1 HN3 0.020
APF plan-2 N3 0.020
APF plan-2 CN1 0.020
APF plan-2 C3 0.020
APF plan-2 HN3 0.020
APF plan-3 C2 0.020
APF plan-3 C3 0.020
APF plan-3 C1 0.020
APF plan-3 O2 0.020
APF plan-4 CP1 0.020
APF plan-4 C4 0.020
APF plan-4 CP2 0.020
APF plan-4 CP6 0.020
APF plan-4 CP3 0.020
APF plan-4 CP4 0.020
APF plan-4 CP5 0.020
APF plan-4 HP2 0.020
APF plan-4 HP3 0.020
APF plan-4 HP4 0.020
APF plan-4 HP5 0.020
APF plan-4 HP6 0.020
# ------------------------------------------------------
|
