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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
SS2 SS2 '(1R)-1-PHENYLETHANOL ' non-polymer 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SS2
#
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
SS2 O1 O OH1 0.000 0.000 0.000 0.000
SS2 HO1 H H 0.000 0.889 0.333 0.180
SS2 C1 C CH1 0.000 -0.965 0.938 0.480
SS2 H1 H H 0.000 -0.824 1.902 -0.029
SS2 C8 C CH3 0.000 -0.788 1.127 1.988
SS2 H83 H H 0.000 -0.924 0.198 2.479
SS2 H82 H H 0.000 0.187 1.491 2.187
SS2 H81 H H 0.000 -1.503 1.822 2.344
SS2 C2 C CR6 0.000 -2.352 0.419 0.198
SS2 C7 C CR16 0.000 -3.341 1.287 -0.226
SS2 H7 H H 0.000 -3.120 2.340 -0.355
SS2 C6 C CR16 0.000 -4.613 0.812 -0.485
SS2 H6 H H 0.000 -5.388 1.491 -0.818
SS2 C5 C CR16 0.000 -4.896 -0.531 -0.319
SS2 H5 H H 0.000 -5.893 -0.903 -0.521
SS2 C4 C CR16 0.000 -3.907 -1.399 0.105
SS2 H4 H H 0.000 -4.129 -2.450 0.238
SS2 C3 C CR16 0.000 -2.634 -0.924 0.359
SS2 H3 H H 0.000 -1.857 -1.605 0.684
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
SS2 O1 n/a C1 START
SS2 HO1 O1 . .
SS2 C1 O1 C2 .
SS2 H1 C1 . .
SS2 C8 C1 H81 .
SS2 H83 C8 . .
SS2 H82 C8 . .
SS2 H81 C8 . .
SS2 C2 C1 C7 .
SS2 C7 C2 C6 .
SS2 H7 C7 . .
SS2 C6 C7 C5 .
SS2 H6 C6 . .
SS2 C5 C6 C4 .
SS2 H5 C5 . .
SS2 C4 C5 C3 .
SS2 H4 C4 . .
SS2 C3 C4 H3 .
SS2 H3 C3 . END
SS2 C2 C3 . ADD
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
SS2 C1 O1 single 1.432 0.020
SS2 HO1 O1 single 0.967 0.020
SS2 C2 C1 single 1.480 0.020
SS2 C8 C1 single 1.524 0.020
SS2 H1 C1 single 1.099 0.020
SS2 C2 C3 single 1.390 0.020
SS2 C7 C2 double 1.390 0.020
SS2 C3 C4 double 1.390 0.020
SS2 H3 C3 single 1.083 0.020
SS2 C4 C5 single 1.390 0.020
SS2 H4 C4 single 1.083 0.020
SS2 C5 C6 double 1.390 0.020
SS2 H5 C5 single 1.083 0.020
SS2 C6 C7 single 1.390 0.020
SS2 H6 C6 single 1.083 0.020
SS2 H7 C7 single 1.083 0.020
SS2 H81 C8 single 1.059 0.020
SS2 H82 C8 single 1.059 0.020
SS2 H83 C8 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
SS2 HO1 O1 C1 109.470 3.000
SS2 O1 C1 H1 109.470 3.000
SS2 O1 C1 C8 109.470 3.000
SS2 O1 C1 C2 109.470 3.000
SS2 H1 C1 C8 108.340 3.000
SS2 H1 C1 C2 109.470 3.000
SS2 C8 C1 C2 109.470 3.000
SS2 C1 C8 H83 109.470 3.000
SS2 C1 C8 H82 109.470 3.000
SS2 C1 C8 H81 109.470 3.000
SS2 H83 C8 H82 109.470 3.000
SS2 H83 C8 H81 109.470 3.000
SS2 H82 C8 H81 109.470 3.000
SS2 C1 C2 C7 120.000 3.000
SS2 C1 C2 C3 120.000 3.000
SS2 C7 C2 C3 120.000 3.000
SS2 C2 C7 H7 120.000 3.000
SS2 C2 C7 C6 120.000 3.000
SS2 H7 C7 C6 120.000 3.000
SS2 C7 C6 H6 120.000 3.000
SS2 C7 C6 C5 120.000 3.000
SS2 H6 C6 C5 120.000 3.000
SS2 C6 C5 H5 120.000 3.000
SS2 C6 C5 C4 120.000 3.000
SS2 H5 C5 C4 120.000 3.000
SS2 C5 C4 H4 120.000 3.000
SS2 C5 C4 C3 120.000 3.000
SS2 H4 C4 C3 120.000 3.000
SS2 C4 C3 H3 120.000 3.000
SS2 C4 C3 C2 120.000 3.000
SS2 H3 C3 C2 120.000 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
SS2 var_1 HO1 O1 C1 C2 179.950 20.000 1
SS2 var_2 O1 C1 C8 H81 -179.997 20.000 3
SS2 var_3 O1 C1 C2 C7 -140.035 20.000 1
SS2 CONST_1 C1 C2 C3 C4 180.000 0.000 0
SS2 CONST_2 C1 C2 C7 C6 180.000 0.000 0
SS2 CONST_3 C2 C7 C6 C5 0.000 0.000 0
SS2 CONST_4 C7 C6 C5 C4 0.000 0.000 0
SS2 CONST_5 C6 C5 C4 C3 0.000 0.000 0
SS2 CONST_6 C5 C4 C3 C2 0.000 0.000 0
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
SS2 chir_01 C1 O1 C2 C8 negativ
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
SS2 plan-1 C2 0.020
SS2 plan-1 C1 0.020
SS2 plan-1 C3 0.020
SS2 plan-1 C7 0.020
SS2 plan-1 C4 0.020
SS2 plan-1 C5 0.020
SS2 plan-1 C6 0.020
SS2 plan-1 H3 0.020
SS2 plan-1 H4 0.020
SS2 plan-1 H5 0.020
SS2 plan-1 H6 0.020
SS2 plan-1 H7 0.020
# ------------------------------------------------------
|
