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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
SHO SHO '5-HYDROXYLAEVULINIC ACID ' non-polymer 17 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SHO
#
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
SHO OXT O OC -0.500 0.000 0.000 0.000
SHO C C C 0.000 -0.898 0.000 -0.871
SHO O O OC -0.500 -0.591 0.000 -2.084
SHO CA C CH2 0.000 -2.347 0.000 -0.458
SHO HAC1 H H 0.000 -2.837 -0.891 -0.856
SHO HAC2 H H 0.000 -2.837 0.891 -0.856
SHO CB C CH2 0.000 -2.444 0.000 1.067
SHO HBC1 H H 0.000 -1.952 0.891 1.462
SHO HBC2 H H 0.000 -1.952 -0.891 1.462
SHO CG C CH2 0.000 -3.915 0.000 1.485
SHO HGC1 H H 0.000 -4.405 -0.891 1.088
SHO HGC2 H H 0.000 -4.405 0.891 1.088
SHO CD C CH2 0.000 -4.012 0.000 3.011
SHO HDC1 H H 0.000 -3.520 0.891 3.406
SHO HDC2 H H 0.000 -3.520 -0.891 3.406
SHO OE1 O OH1 0.000 -5.386 0.000 3.402
SHO HE1 H H 0.000 -5.445 0.000 4.367
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
SHO OXT n/a C START
SHO C OXT CA .
SHO O C . .
SHO CA C CB .
SHO HAC1 CA . .
SHO HAC2 CA . .
SHO CB CA CG .
SHO HBC1 CB . .
SHO HBC2 CB . .
SHO CG CB CD .
SHO HGC1 CG . .
SHO HGC2 CG . .
SHO CD CG OE1 .
SHO HDC1 CD . .
SHO HDC2 CD . .
SHO OE1 CD HE1 .
SHO HE1 OE1 . 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
SHO CB CA single 1.524 0.020
SHO CA C single 1.510 0.020
SHO HAC1 CA single 1.092 0.020
SHO HAC2 CA single 1.092 0.020
SHO CG CB single 1.524 0.020
SHO HBC1 CB single 1.092 0.020
SHO HBC2 CB single 1.092 0.020
SHO CD CG single 1.524 0.020
SHO HGC1 CG single 1.092 0.020
SHO HGC2 CG single 1.092 0.020
SHO OE1 CD single 1.432 0.020
SHO HDC1 CD single 1.092 0.020
SHO HDC2 CD single 1.092 0.020
SHO O C deloc 1.250 0.020
SHO C OXT deloc 1.250 0.020
SHO HE1 OE1 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
SHO OXT C O 123.000 3.000
SHO OXT C CA 118.500 3.000
SHO O C CA 118.500 3.000
SHO C CA HAC1 109.470 3.000
SHO C CA HAC2 109.470 3.000
SHO C CA CB 109.470 3.000
SHO HAC1 CA HAC2 107.900 3.000
SHO HAC1 CA CB 109.470 3.000
SHO HAC2 CA CB 109.470 3.000
SHO CA CB HBC1 109.470 3.000
SHO CA CB HBC2 109.470 3.000
SHO CA CB CG 111.000 3.000
SHO HBC1 CB HBC2 107.900 3.000
SHO HBC1 CB CG 109.470 3.000
SHO HBC2 CB CG 109.470 3.000
SHO CB CG HGC1 109.470 3.000
SHO CB CG HGC2 109.470 3.000
SHO CB CG CD 111.000 3.000
SHO HGC1 CG HGC2 107.900 3.000
SHO HGC1 CG CD 109.470 3.000
SHO HGC2 CG CD 109.470 3.000
SHO CG CD HDC1 109.470 3.000
SHO CG CD HDC2 109.470 3.000
SHO CG CD OE1 109.470 3.000
SHO HDC1 CD HDC2 107.900 3.000
SHO HDC1 CD OE1 109.470 3.000
SHO HDC2 CD OE1 109.470 3.000
SHO CD OE1 HE1 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
SHO var_1 OXT C CA CB 0.000 20.000 3
SHO var_2 C CA CB CG 180.000 20.000 3
SHO var_3 CA CB CG CD 180.000 20.000 3
SHO var_4 CB CG CD OE1 180.000 20.000 3
SHO var_5 CG CD OE1 HE1 180.000 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
SHO plan-1 C 0.020
SHO plan-1 CA 0.000
SHO plan-1 O 0.000
SHO plan-1 OXT 0.000
# ------------------------------------------------------
|
