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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
PSO PSO '4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSO' non-polymer 33 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSO
#
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
PSO O11 O O -0.500 0.000 0.000 0.000
PSO C2 C CR6 0.000 -1.250 0.042 -0.044
PSO C3 C CR16 0.000 -1.890 0.131 -1.297
PSO H3 H H 0.000 -1.302 0.163 -2.206
PSO C4 C CR6 0.000 -3.245 0.177 -1.361
PSO C12 C CH3 0.000 -3.954 0.274 -2.687
PSO H123 H H 0.000 -4.588 -0.565 -2.811
PSO H122 H H 0.000 -4.533 1.160 -2.714
PSO H121 H H 0.000 -3.240 0.295 -3.469
PSO C10 C CR66 0.000 -4.000 0.130 -0.105
PSO C5 C CR16 0.000 -5.394 0.173 -0.108
PSO H5 H H 0.000 -5.937 0.241 -1.043
PSO C9 C CR66 0.000 -3.296 0.040 1.113
PSO O1 O O2 -0.500 -1.897 0.001 1.026
PSO C8 C CR6 0.000 -3.988 -0.006 2.310
PSO C16 C CH3 0.000 -3.235 -0.104 3.612
PSO H163 H H 0.000 -2.294 0.373 3.512
PSO H162 H H 0.000 -3.791 0.370 4.379
PSO H161 H H 0.000 -3.089 -1.123 3.861
PSO C7 C CR56 0.000 -5.374 0.037 2.315
PSO "O6'" O O2 0.000 -6.292 0.009 3.303
PSO "C5'" C CR5 0.000 -7.539 0.077 2.803
PSO C15 C CH3 0.000 -8.799 0.070 3.630
PSO H153 H H 0.000 -9.341 0.963 3.456
PSO H152 H H 0.000 -9.395 -0.763 3.359
PSO H151 H H 0.000 -8.548 0.004 4.657
PSO "C4'" C CR5 0.000 -7.500 0.145 1.468
PSO C6 C CR56 0.000 -6.078 0.128 1.097
PSO C13 C CH2 0.000 -8.678 0.225 0.532
PSO H131 H H 0.000 -8.393 0.780 -0.364
PSO H132 H H 0.000 -9.504 0.737 1.029
PSO O14 O OH1 0.000 -9.085 -1.095 0.166
PSO H14 H H 0.000 -9.841 -1.044 -0.435
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
PSO O11 n/a C2 START
PSO C2 O11 C3 .
PSO C3 C2 C4 .
PSO H3 C3 . .
PSO C4 C3 C10 .
PSO C12 C4 H121 .
PSO H123 C12 . .
PSO H122 C12 . .
PSO H121 C12 . .
PSO C10 C4 C9 .
PSO C5 C10 H5 .
PSO H5 C5 . .
PSO C9 C10 C8 .
PSO O1 C9 . .
PSO C8 C9 C7 .
PSO C16 C8 H161 .
PSO H163 C16 . .
PSO H162 C16 . .
PSO H161 C16 . .
PSO C7 C8 "O6'" .
PSO "O6'" C7 "C5'" .
PSO "C5'" "O6'" "C4'" .
PSO C15 "C5'" H151 .
PSO H153 C15 . .
PSO H152 C15 . .
PSO H151 C15 . .
PSO "C4'" "C5'" C13 .
PSO C6 "C4'" . .
PSO C13 "C4'" O14 .
PSO H131 C13 . .
PSO H132 C13 . .
PSO O14 C13 H14 .
PSO H14 O14 . END
PSO O1 C2 . ADD
PSO C5 C6 . ADD
PSO C6 C7 . 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
PSO O1 C2 deloc 1.370 0.020
PSO O1 C9 single 1.370 0.020
PSO C3 C2 single 1.390 0.020
PSO C2 O11 deloc 1.250 0.020
PSO C4 C3 double 1.390 0.020
PSO H3 C3 single 1.083 0.020
PSO C10 C4 single 1.490 0.020
PSO C12 C4 single 1.506 0.020
PSO C5 C6 double 1.390 0.020
PSO C5 C10 single 1.390 0.020
PSO H5 C5 single 1.083 0.020
PSO C6 C7 single 1.490 0.020
PSO C6 "C4'" single 1.490 0.020
PSO C7 C8 double 1.490 0.020
PSO "O6'" C7 single 1.329 0.020
PSO C8 C9 single 1.490 0.020
PSO C16 C8 single 1.506 0.020
PSO C9 C10 double 1.490 0.020
PSO "C4'" "C5'" double 1.490 0.020
PSO C13 "C4'" single 1.510 0.020
PSO "C5'" "O6'" single 1.370 0.020
PSO C15 "C5'" single 1.506 0.020
PSO H121 C12 single 1.059 0.020
PSO H122 C12 single 1.059 0.020
PSO H123 C12 single 1.059 0.020
PSO O14 C13 single 1.432 0.020
PSO H131 C13 single 1.092 0.020
PSO H132 C13 single 1.092 0.020
PSO H14 O14 single 0.967 0.020
PSO H151 C15 single 1.059 0.020
PSO H152 C15 single 1.059 0.020
PSO H153 C15 single 1.059 0.020
PSO H161 C16 single 1.059 0.020
PSO H162 C16 single 1.059 0.020
PSO H163 C16 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
PSO O11 C2 C3 120.000 3.000
PSO O11 C2 O1 120.000 3.000
PSO C3 C2 O1 120.000 3.000
PSO C2 C3 H3 120.000 3.000
PSO C2 C3 C4 120.000 3.000
PSO H3 C3 C4 120.000 3.000
PSO C3 C4 C12 120.000 3.000
PSO C3 C4 C10 120.000 3.000
PSO C12 C4 C10 120.000 3.000
PSO C4 C12 H123 109.470 3.000
PSO C4 C12 H122 109.470 3.000
PSO C4 C12 H121 109.470 3.000
PSO H123 C12 H122 109.470 3.000
PSO H123 C12 H121 109.470 3.000
PSO H122 C12 H121 109.470 3.000
PSO C4 C10 C5 120.000 3.000
PSO C4 C10 C9 120.000 3.000
PSO C5 C10 C9 120.000 3.000
PSO C10 C5 H5 120.000 3.000
PSO C10 C5 C6 120.000 3.000
PSO H5 C5 C6 120.000 3.000
PSO C10 C9 O1 120.000 3.000
PSO C10 C9 C8 120.000 3.000
PSO O1 C9 C8 120.000 3.000
PSO C9 O1 C2 120.000 3.000
PSO C9 C8 C16 120.000 3.000
PSO C9 C8 C7 120.000 3.000
PSO C16 C8 C7 120.000 3.000
PSO C8 C16 H163 109.470 3.000
PSO C8 C16 H162 109.470 3.000
PSO C8 C16 H161 109.470 3.000
PSO H163 C16 H162 109.470 3.000
PSO H163 C16 H161 109.470 3.000
PSO H162 C16 H161 109.470 3.000
PSO C8 C7 "O6'" 120.000 3.000
PSO C8 C7 C6 120.000 3.000
PSO "O6'" C7 C6 120.000 3.000
PSO C7 "O6'" "C5'" 120.000 3.000
PSO "O6'" "C5'" C15 108.000 3.000
PSO "O6'" "C5'" "C4'" 108.000 3.000
PSO C15 "C5'" "C4'" 126.000 3.000
PSO "C5'" C15 H153 109.470 3.000
PSO "C5'" C15 H152 109.470 3.000
PSO "C5'" C15 H151 109.470 3.000
PSO H153 C15 H152 109.470 3.000
PSO H153 C15 H151 109.470 3.000
PSO H152 C15 H151 109.470 3.000
PSO "C5'" "C4'" C6 108.000 3.000
PSO "C5'" "C4'" C13 126.000 3.000
PSO C6 "C4'" C13 126.000 3.000
PSO "C4'" C6 C5 126.000 3.000
PSO "C4'" C6 C7 108.000 3.000
PSO C5 C6 C7 120.000 3.000
PSO "C4'" C13 H131 109.470 3.000
PSO "C4'" C13 H132 109.470 3.000
PSO "C4'" C13 O14 109.500 3.000
PSO H131 C13 H132 107.900 3.000
PSO H131 C13 O14 109.470 3.000
PSO H132 C13 O14 109.470 3.000
PSO C13 O14 H14 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
PSO CONST_1 O11 C2 C3 C4 180.000 0.000 0
PSO CONST_2 C2 C3 C4 C10 0.000 0.000 0
PSO var_1 C3 C4 C12 H121 0.031 20.000 1
PSO CONST_3 C3 C4 C10 C9 0.000 0.000 0
PSO CONST_4 C4 C10 C5 C6 180.000 0.000 0
PSO CONST_5 C10 C5 C6 "C4'" 180.000 0.000 0
PSO CONST_6 C4 C10 C9 C8 180.000 0.000 0
PSO CONST_7 C10 C9 O1 C2 0.000 0.000 0
PSO CONST_8 C9 O1 C2 O11 180.000 0.000 0
PSO CONST_9 C10 C9 C8 C7 0.000 0.000 0
PSO var_2 C9 C8 C16 H161 -90.011 20.000 1
PSO CONST_10 C9 C8 C7 "O6'" 180.000 0.000 0
PSO CONST_11 C8 C7 "O6'" "C5'" 180.000 0.000 0
PSO CONST_12 C7 "O6'" "C5'" "C4'" 0.000 0.000 0
PSO var_3 "O6'" "C5'" C15 H151 0.009 20.000 1
PSO CONST_13 "O6'" "C5'" "C4'" C13 180.000 0.000 0
PSO CONST_14 "C5'" "C4'" C6 C5 180.000 0.000 0
PSO CONST_15 "C4'" C6 C7 C8 180.000 0.000 0
PSO var_4 "C5'" "C4'" C13 O14 -90.008 20.000 2
PSO var_5 "C4'" C13 O14 H14 -179.949 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
PSO plan-1 C2 0.020
PSO plan-1 O1 0.020
PSO plan-1 C3 0.020
PSO plan-1 O11 0.020
PSO plan-1 C4 0.020
PSO plan-1 H3 0.020
PSO plan-1 C10 0.020
PSO plan-1 C12 0.020
PSO plan-1 C5 0.020
PSO plan-1 C9 0.020
PSO plan-1 C6 0.020
PSO plan-1 C7 0.020
PSO plan-1 C8 0.020
PSO plan-1 "C4'" 0.020
PSO plan-1 "C5'" 0.020
PSO plan-1 "O6'" 0.020
PSO plan-1 H5 0.020
PSO plan-1 C16 0.020
PSO plan-1 C13 0.020
PSO plan-1 C15 0.020
# ------------------------------------------------------
|
