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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
DGY DGY '(2R)-2,3-DIHYDROXYPROPANOIC ACID ' non-polymer 12 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DGY
#
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
DGY O2 O OC -0.500 0.000 0.000 0.000
DGY C1 C C 0.000 -0.714 -0.320 0.976
DGY O1 O OC -0.500 -0.184 -0.577 2.080
DGY C2 C CH1 0.000 -2.210 -0.396 0.824
DGY H2 H H 0.000 -2.550 -1.417 1.051
DGY O3 O OH1 0.000 -2.570 -0.062 -0.518
DGY H3 H H 0.000 -2.271 0.836 -0.716
DGY C3 C CH2 0.000 -2.873 0.587 1.790
DGY H3C1 H H 0.000 -2.534 1.601 1.565
DGY H3C2 H H 0.000 -2.597 0.331 2.815
DGY O4 O OH1 0.000 -4.293 0.514 1.644
DGY H4 H H 0.000 -4.711 1.136 2.255
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
DGY O2 n/a C1 START
DGY C1 O2 C2 .
DGY O1 C1 . .
DGY C2 C1 C3 .
DGY H2 C2 . .
DGY O3 C2 H3 .
DGY H3 O3 . .
DGY C3 C2 O4 .
DGY H3C1 C3 . .
DGY H3C2 C3 . .
DGY O4 C3 H4 .
DGY H4 O4 . END
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
DGY O1 C1 deloc 1.250 0.020
DGY C1 O2 deloc 1.250 0.020
DGY C2 C1 single 1.500 0.020
DGY O3 C2 single 1.432 0.020
DGY C3 C2 single 1.524 0.020
DGY H2 C2 single 1.099 0.020
DGY H3 O3 single 0.967 0.020
DGY O4 C3 single 1.432 0.020
DGY H3C1 C3 single 1.092 0.020
DGY H3C2 C3 single 1.092 0.020
DGY H4 O4 single 0.967 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
DGY O2 C1 O1 123.000 3.000
DGY O2 C1 C2 118.500 3.000
DGY O1 C1 C2 118.500 3.000
DGY C1 C2 H2 108.810 3.000
DGY C1 C2 O3 109.470 3.000
DGY C1 C2 C3 109.470 3.000
DGY H2 C2 O3 109.470 3.000
DGY H2 C2 C3 108.340 3.000
DGY O3 C2 C3 109.470 3.000
DGY C2 O3 H3 109.470 3.000
DGY C2 C3 H3C1 109.470 3.000
DGY C2 C3 H3C2 109.470 3.000
DGY C2 C3 O4 109.470 3.000
DGY H3C1 C3 H3C2 107.900 3.000
DGY H3C1 C3 O4 109.470 3.000
DGY H3C2 C3 O4 109.470 3.000
DGY C3 O4 H4 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
DGY var_1 O2 C1 C2 C3 -119.992 20.000 3
DGY var_2 C1 C2 O3 H3 -60.068 20.000 1
DGY var_3 C1 C2 C3 O4 179.984 20.000 3
DGY var_4 C2 C3 O4 H4 179.972 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
DGY chir_01 C2 C1 O3 C3 positiv
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
DGY plan-1 C1 0.020
DGY plan-1 O1 0.000
DGY plan-1 O2 0.000
DGY plan-1 C2 0.000
# ------------------------------------------------------
|
