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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
XYG XYG '"[(4Z)-2-[(1Z)-ETHANIMIDOYL]-4-(4-HY' non-polymer 33 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XYG
#
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
XYG OXT O OC -0.500 0.000 0.000 0.000
XYG C C C 0.000 -1.219 -0.141 0.242
XYG O O OC -0.500 -1.700 -0.158 1.397
XYG CA3 C CH2 0.000 -1.981 -0.282 -1.041
XYG HA31 H H 0.000 -2.062 -1.337 -1.309
XYG HA32 H H 0.000 -1.466 0.257 -1.839
XYG N3 N NR5 0.000 -3.308 0.275 -0.857
XYG C1 C CR5 0.000 -3.712 1.557 -1.054
XYG CA1 C C 0.000 -2.773 2.596 -1.516
XYG CB1 C CH3 0.000 -2.018 3.384 -0.480
XYG HB13 H H 0.000 -0.977 3.251 -0.623
XYG HB12 H H 0.000 -2.258 4.412 -0.573
XYG HB11 H H 0.000 -2.287 3.046 0.487
XYG N N N 0.000 -2.573 2.859 -2.766
XYG HN2 H H 0.000 -1.953 3.544 -3.029
XYG C2 C CR5 0.000 -4.405 -0.431 -0.434
XYG O2 O O 0.000 -4.528 -1.604 -0.136
XYG CA2 C CR5 0.000 -5.470 0.607 -0.416
XYG N2 N NRD5 0.000 -4.958 1.820 -0.815
XYG CB2 C C1 0.000 -6.729 0.353 -0.058
XYG HB2 H H 0.000 -6.973 -0.656 0.229
XYG CG2 C CR6 0.000 -7.783 1.326 -0.028
XYG CD2 C CR16 0.000 -8.013 2.099 1.122
XYG HD2 H H 0.000 -7.388 1.958 1.995
XYG CD1 C CR16 0.000 -8.606 1.527 -1.149
XYG HD1 H H 0.000 -8.443 0.940 -2.045
XYG CE1 C CR16 0.000 -9.629 2.474 -1.120
XYG HE1 H H 0.000 -10.257 2.620 -1.990
XYG CZ C CR6 0.000 -9.845 3.233 0.030
XYG OH O OH1 0.000 -10.845 4.158 0.059
XYG HOH H H 0.000 -10.569 4.915 0.593
XYG CE2 C CR16 0.000 -9.036 3.046 1.151
XYG HE2 H H 0.000 -9.204 3.635 2.044
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
XYG OXT n/a C START
XYG C OXT CA3 .
XYG O C . .
XYG CA3 C N3 .
XYG HA31 CA3 . .
XYG HA32 CA3 . .
XYG N3 CA3 C2 .
XYG C1 N3 CA1 .
XYG CA1 C1 N .
XYG CB1 CA1 HB11 .
XYG HB13 CB1 . .
XYG HB12 CB1 . .
XYG HB11 CB1 . .
XYG N CA1 HN2 .
XYG HN2 N . .
XYG C2 N3 CA2 .
XYG O2 C2 . .
XYG CA2 C2 CB2 .
XYG N2 CA2 . .
XYG CB2 CA2 CG2 .
XYG HB2 CB2 . .
XYG CG2 CB2 CD1 .
XYG CD2 CG2 HD2 .
XYG HD2 CD2 . .
XYG CD1 CG2 CE1 .
XYG HD1 CD1 . .
XYG CE1 CD1 CZ .
XYG HE1 CE1 . .
XYG CZ CE1 CE2 .
XYG OH CZ HOH .
XYG HOH OH . .
XYG CE2 CZ HE2 .
XYG HE2 CE2 . END
XYG C1 N2 . ADD
XYG CD2 CE2 . 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
XYG N CA1 double 1.260 0.020
XYG HN2 N single 0.954 0.020
XYG CB1 CA1 single 1.500 0.020
XYG HB11 CB1 single 1.059 0.020
XYG HB12 CB1 single 1.059 0.020
XYG HB13 CB1 single 1.059 0.020
XYG CA1 C1 single 1.490 0.020
XYG C1 N2 double 1.350 0.020
XYG C1 N3 single 1.337 0.020
XYG N2 CA2 single 1.350 0.020
XYG OH CZ single 1.362 0.020
XYG HOH OH single 0.967 0.020
XYG CD2 CG2 double 1.390 0.020
XYG CD2 CE2 single 1.390 0.020
XYG HD2 CD2 single 1.083 0.020
XYG CE2 CZ double 1.390 0.020
XYG HE2 CE2 single 1.083 0.020
XYG CZ CE1 single 1.390 0.020
XYG CE1 CD1 double 1.390 0.020
XYG HE1 CE1 single 1.083 0.020
XYG CD1 CG2 single 1.390 0.020
XYG HD1 CD1 single 1.083 0.020
XYG CG2 CB2 single 1.480 0.020
XYG CB2 CA2 double 1.483 0.020
XYG HB2 CB2 single 1.077 0.020
XYG CA2 C2 single 1.490 0.020
XYG C2 N3 single 1.337 0.020
XYG O2 C2 double 1.285 0.020
XYG N3 CA3 single 1.462 0.020
XYG CA3 C single 1.510 0.020
XYG HA31 CA3 single 1.092 0.020
XYG HA32 CA3 single 1.092 0.020
XYG C OXT deloc 1.250 0.020
XYG O C deloc 1.250 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
XYG OXT C O 123.000 3.000
XYG OXT C CA3 118.500 3.000
XYG O C CA3 118.500 3.000
XYG C CA3 HA31 109.470 3.000
XYG C CA3 HA32 109.470 3.000
XYG C CA3 N3 109.500 3.000
XYG HA31 CA3 HA32 107.900 3.000
XYG HA31 CA3 N3 109.500 3.000
XYG HA32 CA3 N3 109.500 3.000
XYG CA3 N3 C1 126.000 3.000
XYG CA3 N3 C2 126.000 3.000
XYG C1 N3 C2 108.000 3.000
XYG N3 C1 CA1 126.000 3.000
XYG N3 C1 N2 108.000 3.000
XYG CA1 C1 N2 126.000 3.000
XYG C1 CA1 CB1 116.500 3.000
XYG C1 CA1 N 120.000 3.000
XYG CB1 CA1 N 116.500 3.000
XYG CA1 CB1 HB13 109.470 3.000
XYG CA1 CB1 HB12 109.470 3.000
XYG CA1 CB1 HB11 109.470 3.000
XYG HB13 CB1 HB12 109.470 3.000
XYG HB13 CB1 HB11 109.470 3.000
XYG HB12 CB1 HB11 109.470 3.000
XYG CA1 N HN2 120.000 3.000
XYG N3 C2 O2 108.000 3.000
XYG N3 C2 CA2 108.000 3.000
XYG O2 C2 CA2 108.000 3.000
XYG C2 CA2 N2 108.000 3.000
XYG C2 CA2 CB2 117.000 3.000
XYG N2 CA2 CB2 108.000 3.000
XYG CA2 N2 C1 108.000 3.000
XYG CA2 CB2 HB2 120.000 3.000
XYG CA2 CB2 CG2 120.000 3.000
XYG HB2 CB2 CG2 120.000 3.000
XYG CB2 CG2 CD2 120.000 3.000
XYG CB2 CG2 CD1 120.000 3.000
XYG CD2 CG2 CD1 120.000 3.000
XYG CG2 CD2 HD2 120.000 3.000
XYG CG2 CD2 CE2 120.000 3.000
XYG HD2 CD2 CE2 120.000 3.000
XYG CG2 CD1 HD1 120.000 3.000
XYG CG2 CD1 CE1 120.000 3.000
XYG HD1 CD1 CE1 120.000 3.000
XYG CD1 CE1 HE1 120.000 3.000
XYG CD1 CE1 CZ 120.000 3.000
XYG HE1 CE1 CZ 120.000 3.000
XYG CE1 CZ OH 120.000 3.000
XYG CE1 CZ CE2 120.000 3.000
XYG OH CZ CE2 120.000 3.000
XYG CZ OH HOH 109.470 3.000
XYG CZ CE2 HE2 120.000 3.000
XYG CZ CE2 CD2 120.000 3.000
XYG HE2 CE2 CD2 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
XYG var_1 OXT C CA3 N3 -149.012 20.000 3
XYG var_2 C CA3 N3 C2 -90.547 20.000 1
XYG CONST_1 CA3 N3 C1 CA1 0.000 0.000 0
XYG CONST_2 N3 C1 N2 CA2 0.000 0.000 0
XYG var_3 N3 C1 CA1 N 90.169 20.000 1
XYG var_4 C1 CA1 CB1 HB11 0.511 20.000 1
XYG CONST_3 C1 CA1 N HN2 180.000 0.000 0
XYG CONST_4 CA3 N3 C2 CA2 180.000 0.000 0
XYG CONST_5 N3 C2 CA2 CB2 180.000 0.000 0
XYG CONST_6 C2 CA2 N2 C1 0.000 0.000 0
XYG var_5 C2 CA2 CB2 CG2 179.968 20.000 1
XYG var_6 CA2 CB2 CG2 CD1 91.717 20.000 1
XYG CONST_7 CB2 CG2 CD2 CE2 180.000 0.000 0
XYG CONST_8 CG2 CD2 CE2 CZ 0.000 0.000 0
XYG CONST_9 CB2 CG2 CD1 CE1 180.000 0.000 0
XYG CONST_10 CG2 CD1 CE1 CZ 0.000 0.000 0
XYG CONST_11 CD1 CE1 CZ CE2 0.000 0.000 0
XYG var_7 CE1 CZ OH HOH -145.297 20.000 1
XYG CONST_12 CE1 CZ CE2 CD2 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
XYG plan-1 N 0.020
XYG plan-1 CA1 0.020
XYG plan-1 HN2 0.020
XYG plan-1 CB1 0.020
XYG plan-1 C1 0.020
XYG plan-2 C1 0.020
XYG plan-2 CA1 0.020
XYG plan-2 N2 0.020
XYG plan-2 N3 0.020
XYG plan-2 CA2 0.020
XYG plan-2 C2 0.020
XYG plan-2 CB2 0.020
XYG plan-2 O2 0.020
XYG plan-2 CA3 0.020
XYG plan-2 HB2 0.020
XYG plan-3 CD2 0.020
XYG plan-3 CE2 0.020
XYG plan-3 CG2 0.020
XYG plan-3 HD2 0.020
XYG plan-3 CZ 0.020
XYG plan-3 CE1 0.020
XYG plan-3 CD1 0.020
XYG plan-3 HE2 0.020
XYG plan-3 OH 0.020
XYG plan-3 HE1 0.020
XYG plan-3 HD1 0.020
XYG plan-3 CB2 0.020
XYG plan-3 HB2 0.020
XYG plan-4 CB2 0.020
XYG plan-4 CG2 0.020
XYG plan-4 CA2 0.020
XYG plan-4 HB2 0.020
XYG plan-5 C 0.020
XYG plan-5 CA3 0.020
XYG plan-5 O 0.020
XYG plan-5 OXT 0.020
# ------------------------------------------------------
|
