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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
23F 23F '(2Z)-2-AMINO-3-PHENYLACRYLIC ACID ' non-polymer 20 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_23F
#
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
23F O O OC -0.500 0.000 0.000 0.000
23F C C C 0.000 -0.699 -0.991 -0.309
23F OXT O OC -0.500 -0.152 -2.085 -0.572
23F CA C C 0.000 -2.162 -0.869 -0.362
23F N N NH2 0.000 -2.943 -1.975 -0.706
23F H2 H H 0.000 -3.963 -1.911 -0.749
23F H H H 0.000 -2.515 -2.878 -0.925
23F CB C C1 0.000 -2.754 0.314 -0.077
23F HB H H 0.000 -2.154 1.199 0.052
23F CG C CR6 0.000 -4.217 0.391 0.059
23F CD2 C CR16 0.000 -4.884 1.592 -0.200
23F HD2 H H 0.000 -4.325 2.470 -0.501
23F CE2 C CR16 0.000 -6.255 1.657 -0.071
23F HE2 H H 0.000 -6.773 2.587 -0.270
23F CZ C CR16 0.000 -6.971 0.536 0.314
23F HZ H H 0.000 -8.048 0.592 0.410
23F CE1 C CR16 0.000 -6.318 -0.654 0.576
23F HE1 H H 0.000 -6.885 -1.525 0.881
23F CD1 C CR16 0.000 -4.947 -0.735 0.452
23F HD1 H H 0.000 -4.438 -1.669 0.657
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
23F O n/a C START
23F C O CA .
23F OXT C . .
23F CA C CB .
23F N CA H .
23F H2 N . .
23F H N . .
23F CB CA CG .
23F HB CB . .
23F CG CB CD2 .
23F CD2 CG CE2 .
23F HD2 CD2 . .
23F CE2 CD2 CZ .
23F HE2 CE2 . .
23F CZ CE2 CE1 .
23F HZ CZ . .
23F CE1 CZ CD1 .
23F HE1 CE1 . .
23F CD1 CE1 HD1 .
23F HD1 CD1 . END
23F 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
23F N CA single 1.332 0.020
23F H N single 1.010 0.020
23F H2 N single 1.010 0.020
23F CA C single 1.460 0.020
23F CB CA double 1.340 0.020
23F OXT C deloc 1.250 0.020
23F C O deloc 1.250 0.020
23F CG CB single 1.480 0.020
23F HB CB single 1.077 0.020
23F CG CD1 single 1.390 0.020
23F CD2 CG double 1.390 0.020
23F CD1 CE1 double 1.390 0.020
23F HD1 CD1 single 1.083 0.020
23F CE2 CD2 single 1.390 0.020
23F HD2 CD2 single 1.083 0.020
23F CE1 CZ single 1.390 0.020
23F HE1 CE1 single 1.083 0.020
23F CZ CE2 double 1.390 0.020
23F HE2 CE2 single 1.083 0.020
23F HZ CZ 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
23F O C OXT 123.000 3.000
23F O C CA 120.000 3.000
23F OXT C CA 120.000 3.000
23F C CA N 120.000 3.000
23F C CA CB 120.000 3.000
23F N CA CB 120.000 3.000
23F CA N H2 120.000 3.000
23F CA N H 120.000 3.000
23F H2 N H 120.000 3.000
23F CA CB HB 120.000 3.000
23F CA CB CG 120.000 3.000
23F HB CB CG 120.000 3.000
23F CB CG CD2 120.000 3.000
23F CB CG CD1 120.000 3.000
23F CD2 CG CD1 120.000 3.000
23F CG CD2 HD2 120.000 3.000
23F CG CD2 CE2 120.000 3.000
23F HD2 CD2 CE2 120.000 3.000
23F CD2 CE2 HE2 120.000 3.000
23F CD2 CE2 CZ 120.000 3.000
23F HE2 CE2 CZ 120.000 3.000
23F CE2 CZ HZ 120.000 3.000
23F CE2 CZ CE1 120.000 3.000
23F HZ CZ CE1 120.000 3.000
23F CZ CE1 HE1 120.000 3.000
23F CZ CE1 CD1 120.000 3.000
23F HE1 CE1 CD1 120.000 3.000
23F CE1 CD1 HD1 120.000 3.000
23F CE1 CD1 CG 120.000 3.000
23F 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
23F var_1 O C CA CB -0.026 20.000 1
23F CONST_1 C CA N H 0.000 0.000 0
23F CONST_2 C CA CB CG -171.276 0.000 0
23F var_2 CA CB CG CD2 -153.400 20.000 1
23F CONST_3 CB CG CD1 CE1 180.000 0.000 0
23F CONST_4 CB CG CD2 CE2 180.000 0.000 0
23F CONST_5 CG CD2 CE2 CZ 0.000 0.000 0
23F CONST_6 CD2 CE2 CZ CE1 0.000 0.000 0
23F CONST_7 CE2 CZ CE1 CD1 0.000 0.000 0
23F CONST_8 CZ CE1 CD1 CG 0.000 0.000 0
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
23F plan-1 N 0.020
23F plan-1 CA 0.020
23F plan-1 H 0.020
23F plan-1 H2 0.020
23F plan-2 CA 0.020
23F plan-2 N 0.020
23F plan-2 C 0.020
23F plan-2 CB 0.020
23F plan-2 CG 0.020
23F plan-2 HB 0.020
23F plan-2 H2 0.020
23F plan-2 H 0.020
23F plan-3 C 0.020
23F plan-3 CA 0.020
23F plan-3 OXT 0.020
23F plan-3 O 0.020
23F plan-4 CG 0.020
23F plan-4 CB 0.020
23F plan-4 CD1 0.020
23F plan-4 CD2 0.020
23F plan-4 CE1 0.020
23F plan-4 CE2 0.020
23F plan-4 CZ 0.020
23F plan-4 HD1 0.020
23F plan-4 HD2 0.020
23F plan-4 HE1 0.020
23F plan-4 HE2 0.020
23F plan-4 HZ 0.020
23F plan-4 HB 0.020
# ------------------------------------------------------
|
