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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
MSF MSF '[METHYLSELENO]ACETATE ' non-polymer 11 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSF
#
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
MSF O6 O OC -0.500 0.000 0.000 0.000
MSF C1 C C 0.000 0.065 0.913 -0.853
MSF O5 O OC -0.500 -0.952 1.328 -1.452
MSF C2 C CH2 0.000 1.382 1.498 -1.186
MSF H21 H H 0.000 1.385 2.421 -0.602
MSF H22 H H 0.000 1.272 1.739 -2.245
MSF SE3 SE SE 0.000 2.989 0.586 -0.918
MSF C4 C CH3 0.000 3.614 2.202 -1.763
MSF H43 H H 0.000 3.174 2.284 -2.720
MSF H42 H H 0.000 3.339 3.031 -1.170
MSF H41 H H 0.000 4.666 2.160 -1.855
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
MSF O6 n/a C1 START
MSF C1 O6 C2 .
MSF O5 C1 . .
MSF C2 C1 SE3 .
MSF H21 C2 . .
MSF H22 C2 . .
MSF SE3 C2 C4 .
MSF C4 SE3 H41 .
MSF H43 C4 . .
MSF H42 C4 . .
MSF H41 C4 . 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
MSF O5 C1 deloc 1.250 0.020
MSF C1 O6 deloc 1.250 0.020
MSF C2 C1 single 1.510 0.020
MSF SE3 C2 single 1.970 0.020
MSF H21 C2 single 1.092 0.020
MSF H22 C2 single 1.092 0.020
MSF C4 SE3 single 1.970 0.020
MSF H41 C4 single 1.059 0.020
MSF H42 C4 single 1.059 0.020
MSF H43 C4 single 1.059 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
MSF O6 C1 O5 123.000 3.000
MSF O6 C1 C2 118.500 3.000
MSF O5 C1 C2 118.500 3.000
MSF C1 C2 H21 109.470 3.000
MSF C1 C2 H22 109.470 3.000
MSF C1 C2 SE3 109.500 3.000
MSF H21 C2 H22 107.900 3.000
MSF H21 C2 SE3 109.500 3.000
MSF H22 C2 SE3 109.500 3.000
MSF C2 SE3 C4 98.000 3.000
MSF SE3 C4 H43 109.500 3.000
MSF SE3 C4 H42 109.500 3.000
MSF SE3 C4 H41 109.500 3.000
MSF H43 C4 H42 109.470 3.000
MSF H43 C4 H41 109.470 3.000
MSF H42 C4 H41 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
MSF var_1 O6 C1 C2 SE3 23.322 20.000 3
MSF var_2 C1 C2 SE3 C4 176.315 20.000 1
MSF var_3 C2 SE3 C4 H41 179.973 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
MSF plan-1 C1 0.020
MSF plan-1 O5 0.000
MSF plan-1 O6 0.000
MSF plan-1 C2 0.000
# ------------------------------------------------------
|
