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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
SLP SLP '3-selanylpropanoic acid ' non-polymer 11 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SLP
#
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
SLP O2 O OC -0.500 0.000 0.000 0.000
SLP C7 C C 0.000 -1.171 0.439 0.000
SLP O1 O OC -0.500 -1.376 1.674 0.000
SLP C6 C CH2 0.000 -2.336 -0.517 0.000
SLP H6 H H 0.000 -2.289 -1.146 0.891
SLP H6A H H 0.000 -2.289 -1.146 -0.891
SLP C2 C CH2 0.000 -3.646 0.273 0.000
SLP H2 H H 0.000 -3.690 0.903 -0.891
SLP H2A H H 0.000 -3.690 0.903 0.891
SLP SE SE SE 0.000 -5.160 -0.971 0.000
SLP HSE H H 0.000 -6.049 -0.152 0.000
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
SLP O2 n/a C7 START
SLP C7 O2 C6 .
SLP O1 C7 . .
SLP C6 C7 C2 .
SLP H6 C6 . .
SLP H6A C6 . .
SLP C2 C6 SE .
SLP H2 C2 . .
SLP H2A C2 . .
SLP SE C2 HSE .
SLP HSE SE . 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
SLP SE C2 single 1.970 0.020
SLP O1 C7 deloc 1.250 0.020
SLP C2 C6 single 1.524 0.020
SLP C7 O2 deloc 1.250 0.020
SLP C6 C7 single 1.510 0.020
SLP HSE SE single 1.209 0.020
SLP H2 C2 single 1.092 0.020
SLP H2A C2 single 1.092 0.020
SLP H6 C6 single 1.092 0.020
SLP H6A C6 single 1.092 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
SLP O2 C7 O1 123.000 3.000
SLP O2 C7 C6 118.500 3.000
SLP O1 C7 C6 118.500 3.000
SLP C7 C6 H6 109.470 3.000
SLP C7 C6 H6A 109.470 3.000
SLP C7 C6 C2 109.470 3.000
SLP H6 C6 H6A 107.900 3.000
SLP H6 C6 C2 109.470 3.000
SLP H6A C6 C2 109.470 3.000
SLP C6 C2 H2 109.470 3.000
SLP C6 C2 H2A 109.470 3.000
SLP C6 C2 SE 109.500 3.000
SLP H2 C2 H2A 107.900 3.000
SLP H2 C2 SE 109.500 3.000
SLP H2A C2 SE 109.500 3.000
SLP C2 SE HSE 98.000 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
SLP var_1 O2 C7 C6 C2 180.000 20.000 3
SLP var_2 C7 C6 C2 SE 180.000 20.000 3
SLP var_3 C6 C2 SE HSE 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
SLP plan-1 C7 0.020
SLP plan-1 O1 0.000
SLP plan-1 O2 0.000
SLP plan-1 C6 0.000
# ------------------------------------------------------
|
