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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
3CF 3CF '3-cyano-L-phenylalanine ' peptide 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3CF
#
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
3CF N N NH2 0.000 0.000 0.000 0.000
3CF HN1 H H 0.000 0.922 -0.405 0.114
3CF HN2 H H 0.000 -0.685 -0.478 -0.574
3CF CA C CH1 0.000 -0.341 1.267 0.660
3CF HA H H 0.000 -0.526 2.038 -0.101
3CF CB C CH2 0.000 -1.598 1.077 1.511
3CF HB H H 0.000 -1.799 1.993 2.071
3CF HBA H H 0.000 -1.443 0.252 2.209
3CF CG C CR6 0.000 -2.769 0.766 0.615
3CF CD2 C CR16 0.000 -3.549 1.796 0.116
3CF HD2 H H 0.000 -3.315 2.822 0.372
3CF CE2 C CR16 0.000 -4.626 1.519 -0.706
3CF HE2 H H 0.000 -5.232 2.329 -1.093
3CF CZ C CR16 0.000 -4.930 0.215 -1.036
3CF HZ H H 0.000 -5.770 0.000 -1.684
3CF CE1 C CR6 0.000 -4.151 -0.829 -0.532
3CF CD1 C CR16 0.000 -3.065 -0.543 0.299
3CF HD1 H H 0.000 -2.457 -1.347 0.694
3CF C1 C CSP 0.000 -4.464 -2.186 -0.865
3CF N1 N NS 0.000 -4.713 -3.263 -1.129
3CF C C C 0.000 0.802 1.697 1.542
3CF OXT O OC -0.500 0.902 2.892 1.899
3CF O O OC -0.500 1.655 0.861 1.913
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
3CF N n/a CA START
3CF HN1 N . .
3CF HN2 N . .
3CF CA N C .
3CF HA CA . .
3CF CB CA CG .
3CF HB CB . .
3CF HBA CB . .
3CF CG CB CD2 .
3CF CD2 CG CE2 .
3CF HD2 CD2 . .
3CF CE2 CD2 CZ .
3CF HE2 CE2 . .
3CF CZ CE2 CE1 .
3CF HZ CZ . .
3CF CE1 CZ C1 .
3CF CD1 CE1 HD1 .
3CF HD1 CD1 . .
3CF C1 CE1 N1 .
3CF N1 C1 . .
3CF C CA . END
3CF OXT C . .
3CF O C . .
3CF 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
3CF O C deloc 1.250 0.020
3CF OXT C deloc 1.250 0.020
3CF C CA single 1.500 0.020
3CF CA N single 1.450 0.020
3CF N1 C1 triple 1.158 0.020
3CF C1 CE1 single 1.285 0.020
3CF CB CA single 1.524 0.020
3CF HA CA single 1.099 0.020
3CF CG CB single 1.511 0.020
3CF HB CB single 1.092 0.020
3CF HBA CB single 1.092 0.020
3CF CG CD1 double 1.390 0.020
3CF CD2 CG single 1.390 0.020
3CF CE1 CZ double 1.390 0.020
3CF CZ CE2 single 1.390 0.020
3CF HZ CZ single 1.083 0.020
3CF CD1 CE1 single 1.390 0.020
3CF HD1 CD1 single 1.083 0.020
3CF CE2 CD2 double 1.390 0.020
3CF HD2 CD2 single 1.083 0.020
3CF HE2 CE2 single 1.083 0.020
3CF HN1 N single 1.010 0.020
3CF 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
3CF HN1 N HN2 120.000 3.000
3CF HN1 N CA 120.000 3.000
3CF HN2 N CA 120.000 3.000
3CF N CA HA 109.470 3.000
3CF N CA CB 109.470 3.000
3CF N CA C 109.470 3.000
3CF HA CA CB 108.340 3.000
3CF HA CA C 108.810 3.000
3CF CB CA C 109.470 3.000
3CF CA CB HB 109.470 3.000
3CF CA CB HBA 109.470 3.000
3CF CA CB CG 109.470 3.000
3CF HB CB HBA 107.900 3.000
3CF HB CB CG 109.470 3.000
3CF HBA CB CG 109.470 3.000
3CF CB CG CD2 120.000 3.000
3CF CB CG CD1 120.000 3.000
3CF CD2 CG CD1 120.000 3.000
3CF CG CD2 HD2 120.000 3.000
3CF CG CD2 CE2 120.000 3.000
3CF HD2 CD2 CE2 120.000 3.000
3CF CD2 CE2 HE2 120.000 3.000
3CF CD2 CE2 CZ 120.000 3.000
3CF HE2 CE2 CZ 120.000 3.000
3CF CE2 CZ HZ 120.000 3.000
3CF CE2 CZ CE1 120.000 3.000
3CF HZ CZ CE1 120.000 3.000
3CF CZ CE1 CD1 120.000 3.000
3CF CZ CE1 C1 120.000 3.000
3CF CD1 CE1 C1 120.000 3.000
3CF CE1 CD1 HD1 120.000 3.000
3CF CE1 CD1 CG 120.000 3.000
3CF HD1 CD1 CG 120.000 3.000
3CF CE1 C1 N1 180.000 3.000
3CF CA C OXT 118.500 3.000
3CF CA C O 118.500 3.000
3CF OXT C O 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
3CF var_1 HN2 N CA C 175.000 20.000 1
3CF var_2 N CA CB CG -64.963 20.000 3
3CF var_3 CA CB CG CD2 -90.285 20.000 2
3CF CONST_1 CB CG CD1 CE1 180.000 0.000 0
3CF CONST_2 CB CG CD2 CE2 180.000 0.000 0
3CF CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
3CF CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
3CF CONST_5 CE2 CZ CE1 C1 180.000 0.000 0
3CF CONST_6 CZ CE1 CD1 CG 0.000 0.000 0
3CF var_4 CZ CE1 C1 N1 -64.500 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
3CF chir_01 CA C N CB 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
3CF plan-1 C 0.020
3CF plan-1 OXT 0.020
3CF plan-1 CA 0.020
3CF plan-1 O 0.020
3CF plan-2 N 0.020
3CF plan-2 CA 0.020
3CF plan-2 HN1 0.020
3CF plan-2 HN2 0.020
3CF plan-3 CG 0.020
3CF plan-3 CB 0.020
3CF plan-3 CD1 0.020
3CF plan-3 CD2 0.020
3CF plan-3 CZ 0.020
3CF plan-3 CE1 0.020
3CF plan-3 CE2 0.020
3CF plan-3 HZ 0.020
3CF plan-3 HD1 0.020
3CF plan-3 HD2 0.020
3CF plan-3 C1 0.020
3CF plan-3 HE2 0.020
# ------------------------------------------------------
|
