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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
SCC SCC 'THIOETHYL GROUP ' non-polymer 9 3 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCC
#
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
SCC C2 C CH3 0.000 0.000 0.000 0.000
SCC H21 H H 0.000 0.224 0.863 0.573
SCC H22 H H 0.000 -0.883 0.169 -0.561
SCC H23 H H 0.000 -0.146 -0.825 0.648
SCC C1 C CH2 0.000 1.151 -0.294 -0.943
SCC H11 H H 0.000 0.913 -1.189 -1.523
SCC H12 H H 0.000 2.053 -0.473 -0.355
SCC S S SH1 0.000 1.427 1.102 -2.068
SCC HS1 H H 0.000 1.658 0.365 -3.151
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
SCC C2 n/a C1 START
SCC H21 C2 . .
SCC H22 C2 . .
SCC H23 C2 . .
SCC C1 C2 S .
SCC H11 C1 . .
SCC H12 C1 . .
SCC S C1 HS1 .
SCC HS1 S . 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
SCC S C1 single 1.810 0.020
SCC C1 C2 single 1.513 0.020
SCC H11 C1 single 1.092 0.020
SCC H12 C1 single 1.092 0.020
SCC H21 C2 single 1.059 0.020
SCC H22 C2 single 1.059 0.020
SCC H23 C2 single 1.059 0.020
SCC HS1 S single 1.330 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
SCC H21 C2 H22 109.470 3.000
SCC H21 C2 H23 109.470 3.000
SCC H22 C2 H23 109.470 3.000
SCC H21 C2 C1 109.470 3.000
SCC H22 C2 C1 109.470 3.000
SCC H23 C2 C1 109.470 3.000
SCC C2 C1 H11 109.470 3.000
SCC C2 C1 H12 109.470 3.000
SCC C2 C1 S 109.500 3.000
SCC H11 C1 H12 107.900 3.000
SCC H11 C1 S 109.470 3.000
SCC H12 C1 S 109.470 3.000
SCC C1 S HS1 96.000 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
SCC var_1 H23 C2 C1 S 179.997 20.000 3
SCC var_2 C2 C1 S HS1 -139.558 20.000 1
# ------------------------------------------------------
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