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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
PF5 PF5 '2,3,4,5,6-PENTAFLUORO-L-PHENYLALANIN' peptide 22 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PF5
#
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
PF5 N N NH2 0.000 0.000 0.000 0.000
PF5 HN1 H H 0.000 0.040 -0.983 -0.222
PF5 HN2 H H 0.000 -0.851 0.521 -0.148
PF5 CA C CH1 0.000 1.164 0.663 0.531
PF5 HA H H 0.000 1.513 1.392 -0.213
PF5 CB C CH2 0.000 0.828 1.420 1.822
PF5 HB2 H H 0.000 0.822 0.695 2.639
PF5 HB3 H H 0.000 -0.171 1.845 1.706
PF5 CG C CR6 0.000 1.813 2.522 2.132
PF5 CD2 C CR6 0.000 2.928 2.240 2.903
PF5 FD2 F F 0.000 3.146 1.005 3.379
PF5 CE2 C CR6 0.000 3.838 3.258 3.190
PF5 FE2 F F 0.000 4.920 2.999 3.935
PF5 CZ C CR6 0.000 3.620 4.546 2.700
PF5 FZ F F 0.000 4.492 5.523 2.975
PF5 CE1 C CR6 0.000 2.492 4.815 1.925
PF5 FE1 F F 0.000 2.282 6.051 1.455
PF5 CD1 C CR6 0.000 1.582 3.798 1.638
PF5 FD1 F F 0.000 0.501 4.066 0.893
PF5 C C C 0.000 2.290 -0.328 0.789
PF5 O O OC -0.500 2.090 -1.502 1.170
PF5 OXT O OC -0.500 3.440 0.118 0.581
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
PF5 N n/a CA START
PF5 HN1 N . .
PF5 HN2 N . .
PF5 CA N C .
PF5 HA CA . .
PF5 CB CA CG .
PF5 HB2 CB . .
PF5 HB3 CB . .
PF5 CG CB CD2 .
PF5 CD2 CG CE2 .
PF5 FD2 CD2 . .
PF5 CE2 CD2 CZ .
PF5 FE2 CE2 . .
PF5 CZ CE2 CE1 .
PF5 FZ CZ . .
PF5 CE1 CZ CD1 .
PF5 FE1 CE1 . .
PF5 CD1 CE1 FD1 .
PF5 FD1 CD1 . .
PF5 C CA . END
PF5 O C . .
PF5 OXT C . .
PF5 CG CD1 . 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
PF5 CA N single 1.450 0.020
PF5 C CA single 1.500 0.020
PF5 CB CA single 1.524 0.020
PF5 HA CA single 1.099 0.020
PF5 CG CB single 1.511 0.020
PF5 HB2 CB single 1.092 0.020
PF5 HB3 CB single 1.092 0.020
PF5 CD2 CG single 1.487 0.020
PF5 CG CD1 double 1.487 0.020
PF5 CD1 CE1 single 1.487 0.020
PF5 FD1 CD1 single 1.345 0.020
PF5 FD2 CD2 single 1.345 0.020
PF5 CE2 CD2 double 1.487 0.020
PF5 CE1 CZ double 1.487 0.020
PF5 FE1 CE1 single 1.345 0.020
PF5 FE2 CE2 single 1.345 0.020
PF5 CZ CE2 single 1.487 0.020
PF5 FZ CZ single 1.345 0.020
PF5 O C deloc 1.250 0.020
PF5 OXT C deloc 1.250 0.020
PF5 HN1 N single 1.010 0.020
PF5 HN2 N single 1.010 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
PF5 HN1 N HN2 120.000 3.000
PF5 HN1 N CA 120.000 3.000
PF5 HN2 N CA 120.000 3.000
PF5 N CA HA 109.470 3.000
PF5 N CA CB 109.470 3.000
PF5 N CA C 109.470 3.000
PF5 HA CA CB 108.340 3.000
PF5 HA CA C 108.810 3.000
PF5 CB CA C 109.470 3.000
PF5 CA CB HB2 109.470 3.000
PF5 CA CB HB3 109.470 3.000
PF5 CA CB CG 109.470 3.000
PF5 HB2 CB HB3 107.900 3.000
PF5 HB2 CB CG 109.470 3.000
PF5 HB3 CB CG 109.470 3.000
PF5 CB CG CD2 120.000 3.000
PF5 CB CG CD1 120.000 3.000
PF5 CD2 CG CD1 120.000 3.000
PF5 CG CD2 FD2 120.000 3.000
PF5 CG CD2 CE2 120.000 3.000
PF5 FD2 CD2 CE2 120.000 3.000
PF5 CD2 CE2 FE2 120.000 3.000
PF5 CD2 CE2 CZ 120.000 3.000
PF5 FE2 CE2 CZ 120.000 3.000
PF5 CE2 CZ FZ 120.000 3.000
PF5 CE2 CZ CE1 120.000 3.000
PF5 FZ CZ CE1 120.000 3.000
PF5 CZ CE1 FE1 120.000 3.000
PF5 CZ CE1 CD1 120.000 3.000
PF5 FE1 CE1 CD1 120.000 3.000
PF5 CE1 CD1 FD1 120.000 3.000
PF5 CE1 CD1 CG 120.000 3.000
PF5 FD1 CD1 CG 120.000 3.000
PF5 CA C O 118.500 3.000
PF5 CA C OXT 118.500 3.000
PF5 O C OXT 123.000 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
PF5 var_1 HN2 N CA C 175.000 20.000 1
PF5 var_2 N CA CB CG -158.204 20.000 3
PF5 var_3 CA CB CG CD2 -89.998 20.000 2
PF5 CONST_1 CB CG CD1 CE1 180.000 0.000 0
PF5 CONST_2 CB CG CD2 CE2 180.000 0.000 0
PF5 CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PF5 CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
PF5 CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PF5 CONST_6 CZ CE1 CD1 FD1 180.000 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
PF5 chir_01 CA N CB C 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
PF5 plan-1 N 0.020
PF5 plan-1 CA 0.020
PF5 plan-1 HN1 0.020
PF5 plan-1 HN2 0.020
PF5 plan-2 CG 0.020
PF5 plan-2 CB 0.020
PF5 plan-2 CD1 0.020
PF5 plan-2 CD2 0.020
PF5 plan-2 CE1 0.020
PF5 plan-2 CE2 0.020
PF5 plan-2 CZ 0.020
PF5 plan-2 FD1 0.020
PF5 plan-2 FD2 0.020
PF5 plan-2 FE1 0.020
PF5 plan-2 FE2 0.020
PF5 plan-2 FZ 0.020
PF5 plan-3 C 0.020
PF5 plan-3 CA 0.020
PF5 plan-3 O 0.020
PF5 plan-3 OXT 0.020
# ------------------------------------------------------
|
