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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
HPY HPY '4-HYDROXY-3,4-DIHYDRO-1H-PYRIMIDIN-2' non-polymer 14 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HPY
#
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
HPY O2 O O 0.000 0.000 0.000 0.000
HPY C2 C CR6 0.000 -1.046 0.060 0.616
HPY N3 N NR16 0.000 -2.191 0.302 -0.054
HPY H3 H H 0.000 -2.186 0.436 -1.086
HPY C4 C CH1 0.000 -3.446 0.373 0.709
HPY H4 H H 0.000 -3.893 1.362 0.532
HPY O4 O OH1 0.000 -4.337 -0.611 0.181
HPY HO4 H H 0.000 -5.192 -0.545 0.628
HPY C5 C CR16 0.000 -3.357 0.166 2.206
HPY H5 H H 0.000 -4.243 0.203 2.826
HPY C6 C CR16 0.000 -2.169 -0.061 2.733
HPY H6 H H 0.000 -2.081 -0.210 3.802
HPY N1 N NR16 0.000 -1.031 -0.112 1.944
HPY H1 H H 0.000 -0.117 -0.294 2.407
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
HPY O2 n/a C2 START
HPY C2 O2 N3 .
HPY N3 C2 C4 .
HPY H3 N3 . .
HPY C4 N3 C5 .
HPY H4 C4 . .
HPY O4 C4 HO4 .
HPY HO4 O4 . .
HPY C5 C4 C6 .
HPY H5 C5 . .
HPY C6 C5 N1 .
HPY H6 C6 . .
HPY N1 C6 H1 .
HPY H1 N1 . END
HPY N1 C2 . 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
HPY N1 C2 single 1.337 0.020
HPY N1 C6 single 1.337 0.020
HPY H1 N1 single 1.040 0.020
HPY C2 O2 double 1.250 0.020
HPY N3 C2 single 1.337 0.020
HPY C4 N3 single 1.465 0.020
HPY H3 N3 single 1.040 0.020
HPY O4 C4 single 1.432 0.020
HPY C5 C4 single 1.460 0.020
HPY H4 C4 single 1.099 0.020
HPY HO4 O4 single 0.967 0.020
HPY C6 C5 double 1.390 0.020
HPY H5 C5 single 1.083 0.020
HPY H6 C6 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
HPY O2 C2 N3 120.000 3.000
HPY O2 C2 N1 120.000 3.000
HPY N3 C2 N1 120.000 3.000
HPY C2 N3 H3 120.000 3.000
HPY C2 N3 C4 120.000 3.000
HPY H3 N3 C4 120.000 3.000
HPY N3 C4 H4 109.500 3.000
HPY N3 C4 O4 109.500 3.000
HPY N3 C4 C5 109.500 3.000
HPY H4 C4 O4 109.470 3.000
HPY H4 C4 C5 109.500 3.000
HPY O4 C4 C5 109.500 3.000
HPY C4 O4 HO4 109.470 3.000
HPY C4 C5 H5 120.000 3.000
HPY C4 C5 C6 120.000 3.000
HPY H5 C5 C6 120.000 3.000
HPY C5 C6 H6 120.000 3.000
HPY C5 C6 N1 120.000 3.000
HPY H6 C6 N1 120.000 3.000
HPY C6 N1 H1 120.000 3.000
HPY C6 N1 C2 120.000 3.000
HPY H1 N1 C2 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
HPY CONST_1 O2 C2 N3 C4 180.000 0.000 0
HPY CONST_2 C2 N3 C4 C5 0.000 0.000 0
HPY var_1 N3 C4 O4 HO4 -176.229 20.000 1
HPY CONST_3 N3 C4 C5 C6 0.000 0.000 0
HPY CONST_4 C4 C5 C6 N1 0.000 0.000 0
HPY CONST_5 C5 C6 N1 C2 0.000 0.000 0
HPY CONST_6 C6 N1 C2 O2 180.000 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
HPY chir_01 C4 N3 O4 C5 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
HPY plan-1 N1 0.020
HPY plan-1 C2 0.020
HPY plan-1 C6 0.020
HPY plan-1 H1 0.020
HPY plan-1 N3 0.020
HPY plan-1 C4 0.020
HPY plan-1 C5 0.020
HPY plan-1 O2 0.020
HPY plan-1 H3 0.020
HPY plan-1 H5 0.020
HPY plan-1 H6 0.020
# ------------------------------------------------------
|
