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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
HF2 HF2 '(2R)-2-hydroxy-3-phenylpropanoic aci' non-polymer 21 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HF2
#
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
HF2 O3 O OC -0.500 0.000 0.000 0.000
HF2 C C C 0.000 -0.971 -0.768 0.178
HF2 O O OC -0.500 -0.801 -2.007 0.151
HF2 CA C CH1 0.000 -2.344 -0.201 0.430
HF2 HA H H 0.000 -2.303 0.491 1.282
HF2 OA O OH1 0.000 -3.253 -1.265 0.722
HF2 HOA H H 0.000 -3.287 -1.874 -0.028
HF2 CB C CH2 0.000 -2.822 0.550 -0.814
HF2 HB H H 0.000 -2.945 -0.154 -1.639
HF2 HBA H H 0.000 -2.082 1.305 -1.089
HF2 CG C CR6 0.000 -4.140 1.220 -0.521
HF2 CD2 C CR16 0.000 -5.325 0.549 -0.762
HF2 HD2 H H 0.000 -5.306 -0.458 -1.160
HF2 CE2 C CR16 0.000 -6.534 1.164 -0.493
HF2 HE2 H H 0.000 -7.462 0.639 -0.682
HF2 CZ C CR16 0.000 -6.558 2.450 0.015
HF2 HZ H H 0.000 -7.505 2.930 0.229
HF2 CE1 C CR16 0.000 -5.373 3.122 0.250
HF2 HE1 H H 0.000 -5.391 4.130 0.645
HF2 CD1 C CR16 0.000 -4.165 2.507 -0.018
HF2 HD1 H H 0.000 -3.237 3.034 0.166
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
HF2 O3 n/a C START
HF2 C O3 CA .
HF2 O C . .
HF2 CA C CB .
HF2 HA CA . .
HF2 OA CA HOA .
HF2 HOA OA . .
HF2 CB CA CG .
HF2 HB CB . .
HF2 HBA CB . .
HF2 CG CB CD2 .
HF2 CD2 CG CE2 .
HF2 HD2 CD2 . .
HF2 CE2 CD2 CZ .
HF2 HE2 CE2 . .
HF2 CZ CE2 CE1 .
HF2 HZ CZ . .
HF2 CE1 CZ CD1 .
HF2 HE1 CE1 . .
HF2 CD1 CE1 HD1 .
HF2 HD1 CD1 . END
HF2 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
HF2 O C deloc 1.250 0.020
HF2 CA C single 1.500 0.020
HF2 C O3 deloc 1.250 0.020
HF2 OA CA single 1.432 0.020
HF2 CB CA single 1.524 0.020
HF2 HA CA single 1.099 0.020
HF2 HOA OA single 0.967 0.020
HF2 CG CB single 1.511 0.020
HF2 HB CB single 1.092 0.020
HF2 HBA CB single 1.092 0.020
HF2 CG CD1 double 1.390 0.020
HF2 CD2 CG single 1.390 0.020
HF2 CE1 CZ double 1.390 0.020
HF2 CZ CE2 single 1.390 0.020
HF2 HZ CZ single 1.083 0.020
HF2 CD1 CE1 single 1.390 0.020
HF2 HD1 CD1 single 1.083 0.020
HF2 CE2 CD2 double 1.390 0.020
HF2 HD2 CD2 single 1.083 0.020
HF2 HE1 CE1 single 1.083 0.020
HF2 HE2 CE2 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
HF2 O3 C O 123.000 3.000
HF2 O3 C CA 118.500 3.000
HF2 O C CA 118.500 3.000
HF2 C CA HA 108.810 3.000
HF2 C CA OA 109.470 3.000
HF2 C CA CB 109.470 3.000
HF2 HA CA OA 109.470 3.000
HF2 HA CA CB 108.340 3.000
HF2 OA CA CB 109.470 3.000
HF2 CA OA HOA 109.470 3.000
HF2 CA CB HB 109.470 3.000
HF2 CA CB HBA 109.470 3.000
HF2 CA CB CG 109.470 3.000
HF2 HB CB HBA 107.900 3.000
HF2 HB CB CG 109.470 3.000
HF2 HBA CB CG 109.470 3.000
HF2 CB CG CD2 120.000 3.000
HF2 CB CG CD1 120.000 3.000
HF2 CD2 CG CD1 120.000 3.000
HF2 CG CD2 HD2 120.000 3.000
HF2 CG CD2 CE2 120.000 3.000
HF2 HD2 CD2 CE2 120.000 3.000
HF2 CD2 CE2 HE2 120.000 3.000
HF2 CD2 CE2 CZ 120.000 3.000
HF2 HE2 CE2 CZ 120.000 3.000
HF2 CE2 CZ HZ 120.000 3.000
HF2 CE2 CZ CE1 120.000 3.000
HF2 HZ CZ CE1 120.000 3.000
HF2 CZ CE1 HE1 120.000 3.000
HF2 CZ CE1 CD1 120.000 3.000
HF2 HE1 CE1 CD1 120.000 3.000
HF2 CE1 CD1 HD1 120.000 3.000
HF2 CE1 CD1 CG 120.000 3.000
HF2 HD1 CD1 CG 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
HF2 var_1 O3 C CA CB 65.263 20.000 3
HF2 var_2 C CA OA HOA -59.990 20.000 1
HF2 var_3 C CA CB CG -175.033 20.000 3
HF2 var_4 CA CB CG CD2 -90.258 20.000 2
HF2 CONST_1 CB CG CD1 CE1 180.000 0.000 0
HF2 CONST_2 CB CG CD2 CE2 180.000 0.000 0
HF2 CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
HF2 CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
HF2 CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
HF2 CONST_6 CZ CE1 CD1 CG 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
HF2 chir_01 CA C OA CB positiv
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
HF2 plan-1 C 0.020
HF2 plan-1 O 0.020
HF2 plan-1 CA 0.020
HF2 plan-1 O3 0.020
HF2 plan-2 CG 0.020
HF2 plan-2 CB 0.020
HF2 plan-2 CD1 0.020
HF2 plan-2 CD2 0.020
HF2 plan-2 CZ 0.020
HF2 plan-2 CE1 0.020
HF2 plan-2 CE2 0.020
HF2 plan-2 HZ 0.020
HF2 plan-2 HD1 0.020
HF2 plan-2 HD2 0.020
HF2 plan-2 HE1 0.020
HF2 plan-2 HE2 0.020
# ------------------------------------------------------
|
