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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
0YG 0YG 'N-[(2Z)-2-amino-3-(4-hydroxyphenyl)p' non-polymer 28 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0YG
#
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
0YG O4 O OC -0.500 0.000 0.000 0.000
0YG C C C 0.000 -1.208 -0.311 -0.091
0YG O O OC -0.500 -1.532 -1.496 -0.325
0YG CA3 C CH2 0.000 -2.273 0.741 0.089
0YG HA3 H H 0.000 -2.147 1.519 -0.667
0YG HA3A H H 0.000 -2.183 1.183 1.083
0YG N3 N NH1 0.000 -3.595 0.126 -0.057
0YG HN3 H H 0.000 -3.674 -0.863 -0.247
0YG C2 C C 0.000 -4.706 0.881 0.064
0YG O2 O O 0.000 -4.609 2.071 0.294
0YG CA2 C C 0.000 -6.032 0.265 -0.082
0YG N2 N NH2 0.000 -6.141 -1.104 -0.347
0YG HN2A H H 0.000 -7.054 -1.552 -0.452
0YG HN2 H H 0.000 -5.311 -1.693 -0.444
0YG CB2 C C1 0.000 -7.146 1.022 0.040
0YG HB2 H H 0.000 -7.064 2.093 0.113
0YG CG2 C CR6 0.000 -8.469 0.382 0.071
0YG CD1 C CR16 0.000 -9.607 1.103 -0.309
0YG HD1 H H 0.000 -9.514 2.134 -0.628
0YG CE1 C CR16 0.000 -10.844 0.500 -0.278
0YG HE1 H H 0.000 -11.725 1.057 -0.571
0YG CD2 C CR16 0.000 -8.597 -0.948 0.486
0YG HD2 H H 0.000 -7.720 -1.509 0.785
0YG CE2 C CR16 0.000 -9.839 -1.542 0.513
0YG HE2 H H 0.000 -9.938 -2.572 0.835
0YG CZ C CR6 0.000 -10.964 -0.823 0.129
0YG OH O OH1 0.000 -12.187 -1.414 0.157
0YG HOH H H 0.000 -12.362 -1.831 -0.698
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
0YG O4 n/a C START
0YG C O4 CA3 .
0YG O C . .
0YG CA3 C N3 .
0YG HA3 CA3 . .
0YG HA3A CA3 . .
0YG N3 CA3 C2 .
0YG HN3 N3 . .
0YG C2 N3 CA2 .
0YG O2 C2 . .
0YG CA2 C2 CB2 .
0YG N2 CA2 HN2 .
0YG HN2A N2 . .
0YG HN2 N2 . .
0YG CB2 CA2 CG2 .
0YG HB2 CB2 . .
0YG CG2 CB2 CD2 .
0YG CD1 CG2 CE1 .
0YG HD1 CD1 . .
0YG CE1 CD1 HE1 .
0YG HE1 CE1 . .
0YG CD2 CG2 CE2 .
0YG HD2 CD2 . .
0YG CE2 CD2 CZ .
0YG HE2 CE2 . .
0YG CZ CE2 OH .
0YG OH CZ HOH .
0YG HOH OH . END
0YG CZ CE1 . 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
0YG O C deloc 1.250 0.020
0YG CA3 C single 1.510 0.020
0YG C O4 deloc 1.250 0.020
0YG O2 C2 double 1.220 0.020
0YG C2 N3 single 1.330 0.020
0YG CA2 C2 single 1.460 0.020
0YG N2 CA2 single 1.332 0.020
0YG HN2 N2 single 1.010 0.020
0YG HN2A N2 single 1.010 0.020
0YG N3 CA3 single 1.450 0.020
0YG HN3 N3 single 1.010 0.020
0YG OH CZ single 1.362 0.020
0YG HOH OH single 0.967 0.020
0YG CZ CE1 double 1.390 0.020
0YG CZ CE2 single 1.390 0.020
0YG CB2 CA2 double 1.340 0.020
0YG HA3 CA3 single 1.092 0.020
0YG HA3A CA3 single 1.092 0.020
0YG CG2 CB2 single 1.480 0.020
0YG HB2 CB2 single 1.077 0.020
0YG CE1 CD1 single 1.390 0.020
0YG CD1 CG2 double 1.390 0.020
0YG HD1 CD1 single 1.083 0.020
0YG CE2 CD2 double 1.390 0.020
0YG CD2 CG2 single 1.390 0.020
0YG HD2 CD2 single 1.083 0.020
0YG HE1 CE1 single 1.083 0.020
0YG 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
0YG O4 C O 123.000 3.000
0YG O4 C CA3 118.500 3.000
0YG O C CA3 118.500 3.000
0YG C CA3 HA3 109.470 3.000
0YG C CA3 HA3A 109.470 3.000
0YG C CA3 N3 111.600 3.000
0YG HA3 CA3 HA3A 107.900 3.000
0YG HA3 CA3 N3 109.470 3.000
0YG HA3A CA3 N3 109.470 3.000
0YG CA3 N3 HN3 118.500 3.000
0YG CA3 N3 C2 121.500 3.000
0YG HN3 N3 C2 120.000 3.000
0YG N3 C2 O2 123.000 3.000
0YG N3 C2 CA2 120.000 3.000
0YG O2 C2 CA2 120.500 3.000
0YG C2 CA2 N2 120.000 3.000
0YG C2 CA2 CB2 120.000 3.000
0YG N2 CA2 CB2 120.000 3.000
0YG CA2 N2 HN2A 120.000 3.000
0YG CA2 N2 HN2 120.000 3.000
0YG HN2A N2 HN2 120.000 3.000
0YG CA2 CB2 HB2 120.000 3.000
0YG CA2 CB2 CG2 120.000 3.000
0YG HB2 CB2 CG2 120.000 3.000
0YG CB2 CG2 CD1 120.000 3.000
0YG CB2 CG2 CD2 120.000 3.000
0YG CD1 CG2 CD2 120.000 3.000
0YG CG2 CD1 HD1 120.000 3.000
0YG CG2 CD1 CE1 120.000 3.000
0YG HD1 CD1 CE1 120.000 3.000
0YG CD1 CE1 HE1 120.000 3.000
0YG CD1 CE1 CZ 120.000 3.000
0YG HE1 CE1 CZ 120.000 3.000
0YG CG2 CD2 HD2 120.000 3.000
0YG CG2 CD2 CE2 120.000 3.000
0YG HD2 CD2 CE2 120.000 3.000
0YG CD2 CE2 HE2 120.000 3.000
0YG CD2 CE2 CZ 120.000 3.000
0YG HE2 CE2 CZ 120.000 3.000
0YG CE2 CZ OH 120.000 3.000
0YG CE2 CZ CE1 120.000 3.000
0YG OH CZ CE1 120.000 3.000
0YG CZ OH HOH 109.470 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
0YG var_1 O4 C CA3 N3 -179.708 20.000 3
0YG var_2 C CA3 N3 C2 -179.944 20.000 3
0YG CONST_1 CA3 N3 C2 CA2 180.000 0.000 0
0YG var_3 N3 C2 CA2 CB2 179.971 20.000 1
0YG CONST_2 C2 CA2 N2 HN2 0.000 0.000 0
0YG CONST_3 C2 CA2 CB2 CG2 -171.954 0.000 0
0YG var_4 CA2 CB2 CG2 CD2 24.535 20.000 1
0YG CONST_4 CB2 CG2 CD1 CE1 180.000 0.000 0
0YG CONST_5 CG2 CD1 CE1 CZ 0.000 0.000 0
0YG CONST_6 CB2 CG2 CD2 CE2 180.000 0.000 0
0YG CONST_7 CG2 CD2 CE2 CZ 0.000 0.000 0
0YG CONST_8 CD2 CE2 CZ OH 180.000 0.000 0
0YG CONST_9 CE2 CZ CE1 CD1 0.000 0.000 0
0YG var_5 CE2 CZ OH HOH -90.231 20.000 1
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
0YG plan-1 C 0.020
0YG plan-1 O 0.020
0YG plan-1 CA3 0.020
0YG plan-1 O4 0.020
0YG plan-2 C2 0.020
0YG plan-2 O2 0.020
0YG plan-2 N3 0.020
0YG plan-2 CA2 0.020
0YG plan-2 HN3 0.020
0YG plan-3 N2 0.020
0YG plan-3 CA2 0.020
0YG plan-3 HN2 0.020
0YG plan-3 HN2A 0.020
0YG plan-4 N3 0.020
0YG plan-4 C2 0.020
0YG plan-4 CA3 0.020
0YG plan-4 HN3 0.020
0YG plan-5 CZ 0.020
0YG plan-5 OH 0.020
0YG plan-5 CE1 0.020
0YG plan-5 CE2 0.020
0YG plan-5 CD1 0.020
0YG plan-5 CD2 0.020
0YG plan-5 CG2 0.020
0YG plan-5 HD1 0.020
0YG plan-5 HD2 0.020
0YG plan-5 HE1 0.020
0YG plan-5 HE2 0.020
0YG plan-5 CB2 0.020
0YG plan-5 HB2 0.020
0YG plan-6 CA2 0.020
0YG plan-6 C2 0.020
0YG plan-6 N2 0.020
0YG plan-6 CB2 0.020
0YG plan-6 CG2 0.020
0YG plan-6 HB2 0.020
0YG plan-6 HN2A 0.020
0YG plan-6 HN2 0.020
# ------------------------------------------------------
|
