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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
PS6 PS6 'O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tet' non-polymer 86 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PS6
#
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
PS6 OXT O OC -0.500 0.000 0.000 0.000
PS6 C C C 0.000 -0.737 -0.540 0.854
PS6 O O OC -0.500 -0.261 -0.896 1.955
PS6 CA C CH1 0.000 -2.198 -0.761 0.558
PS6 HA H H 0.000 -2.506 -1.742 0.947
PS6 N N NH2 0.000 -2.414 -0.721 -0.895
PS6 HNA H H 0.000 -2.796 -1.526 -1.378
PS6 HN H H 0.000 -2.184 0.112 -1.423
PS6 CB C CH2 0.000 -3.025 0.337 1.227
PS6 HB H H 0.000 -2.780 1.302 0.778
PS6 HBA H H 0.000 -2.796 0.366 2.295
PS6 O1 O O2 0.000 -4.417 0.064 1.044
PS6 P P P 0.000 -5.580 1.016 1.621
PS6 O4 O OP -0.500 -5.374 2.400 1.132
PS6 O3 O OP -0.500 -5.540 1.004 3.103
PS6 O2 O O2 0.000 -7.012 0.476 1.118
PS6 C2 C CH2 0.000 -8.237 1.166 1.375
PS6 H2 H H 0.000 -8.192 2.163 0.932
PS6 H2A H H 0.000 -8.384 1.254 2.453
PS6 C3 C CH1 0.000 -9.401 0.385 0.761
PS6 H3 H H 0.000 -9.206 0.253 -0.312
PS6 O11 O O2 -0.500 -9.485 -0.966 1.399
PS6 C1 C C 0.000 -8.839 -1.926 0.925
PS6 C13 C CH2 0.000 -8.924 -3.285 1.570
PS6 H13 H H 0.000 -9.961 -3.630 1.555
PS6 H13A H H 0.000 -8.579 -3.219 2.604
PS6 C14 C CH2 0.000 -8.046 -4.272 0.799
PS6 H14 H H 0.000 -7.010 -3.926 0.815
PS6 H14A H H 0.000 -8.391 -4.336 -0.235
PS6 C15 C CH2 0.000 -8.134 -5.652 1.454
PS6 H15 H H 0.000 -9.170 -5.997 1.438
PS6 H15A H H 0.000 -7.790 -5.586 2.488
PS6 C16 C CH2 0.000 -7.254 -6.640 0.684
PS6 H16 H H 0.000 -6.219 -6.293 0.701
PS6 H16A H H 0.000 -7.599 -6.703 -0.350
PS6 C17 C CH3 0.000 -7.342 -8.020 1.339
PS6 H17B H H 0.000 -7.008 -7.960 2.343
PS6 H17A H H 0.000 -8.347 -8.358 1.324
PS6 H17 H H 0.000 -6.733 -8.706 0.808
PS6 O12 O O -0.500 -8.119 -1.758 -0.085
PS6 C4 C CH2 0.000 -10.695 1.183 0.926
PS6 H4 H H 0.000 -10.531 2.177 0.505
PS6 H4A H H 0.000 -10.899 1.270 1.995
PS6 O52 O O2 -0.500 -11.859 0.537 0.246
PS6 C5 C C 0.000 -12.989 1.072 0.291
PS6 O51 O O -0.500 -13.146 2.149 0.908
PS6 C6 C CH2 0.000 -14.161 0.419 -0.396
PS6 H6 H H 0.000 -14.321 -0.576 0.025
PS6 H6A H H 0.000 -13.952 0.331 -1.465
PS6 C7 C CH2 0.000 -15.414 1.271 -0.187
PS6 H7 H H 0.000 -15.252 2.266 -0.608
PS6 H7A H H 0.000 -15.620 1.358 0.881
PS6 C8 C CH2 0.000 -16.604 0.608 -0.886
PS6 H8 H H 0.000 -16.764 -0.387 -0.465
PS6 H8A H H 0.000 -16.395 0.521 -1.954
PS6 C9 C CH2 0.000 -17.857 1.460 -0.677
PS6 H9 H H 0.000 -17.695 2.455 -1.097
PS6 H9A H H 0.000 -18.064 1.548 0.392
PS6 C10 C CH2 0.000 -19.046 0.797 -1.375
PS6 H10 H H 0.000 -19.206 -0.197 -0.954
PS6 H10A H H 0.000 -18.837 0.710 -2.443
PS6 C18 C CH2 0.000 -20.299 1.650 -1.166
PS6 H18 H H 0.000 -20.137 2.644 -1.586
PS6 H18A H H 0.000 -20.506 1.737 -0.097
PS6 C19 C CH2 0.000 -21.489 0.987 -1.864
PS6 H19 H H 0.000 -21.649 -0.008 -1.443
PS6 H19A H H 0.000 -21.280 0.899 -2.933
PS6 C20 C CH2 0.000 -22.742 1.839 -1.656
PS6 H20 H H 0.000 -22.579 2.833 -2.078
PS6 H20A H H 0.000 -22.948 1.927 -0.588
PS6 C21 C CH2 0.000 -23.932 1.176 -2.354
PS6 H21 H H 0.000 -24.092 0.182 -1.932
PS6 H21A H H 0.000 -23.723 1.088 -3.422
PS6 C22 C CH2 0.000 -25.185 2.028 -2.146
PS6 H22 H H 0.000 -25.023 3.023 -2.567
PS6 H22A H H 0.000 -25.392 2.117 -1.077
PS6 C23 C CH2 0.000 -26.374 1.366 -2.843
PS6 H23 H H 0.000 -26.534 0.371 -2.421
PS6 H23A H H 0.000 -26.165 1.277 -3.911
PS6 C24 C CH2 0.000 -27.628 2.218 -2.635
PS6 H24 H H 0.000 -27.466 3.212 -3.056
PS6 H24A H H 0.000 -27.835 2.306 -1.566
PS6 C25 C CH3 0.000 -28.817 1.555 -3.332
PS6 H25B H H 0.000 -28.619 1.468 -4.370
PS6 H25A H H 0.000 -28.976 0.589 -2.925
PS6 H25 H H 0.000 -29.688 2.143 -3.190
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
PS6 OXT n/a C START
PS6 C OXT CA .
PS6 O C . .
PS6 CA C CB .
PS6 HA CA . .
PS6 N CA HN .
PS6 HNA N . .
PS6 HN N . .
PS6 CB CA O1 .
PS6 HB CB . .
PS6 HBA CB . .
PS6 O1 CB P .
PS6 P O1 O2 .
PS6 O4 P . .
PS6 O3 P . .
PS6 O2 P C2 .
PS6 C2 O2 C3 .
PS6 H2 C2 . .
PS6 H2A C2 . .
PS6 C3 C2 C4 .
PS6 H3 C3 . .
PS6 O11 C3 C1 .
PS6 C1 O11 O12 .
PS6 C13 C1 C14 .
PS6 H13 C13 . .
PS6 H13A C13 . .
PS6 C14 C13 C15 .
PS6 H14 C14 . .
PS6 H14A C14 . .
PS6 C15 C14 C16 .
PS6 H15 C15 . .
PS6 H15A C15 . .
PS6 C16 C15 C17 .
PS6 H16 C16 . .
PS6 H16A C16 . .
PS6 C17 C16 H17 .
PS6 H17B C17 . .
PS6 H17A C17 . .
PS6 H17 C17 . .
PS6 O12 C1 . .
PS6 C4 C3 O52 .
PS6 H4 C4 . .
PS6 H4A C4 . .
PS6 O52 C4 C5 .
PS6 C5 O52 C6 .
PS6 O51 C5 . .
PS6 C6 C5 C7 .
PS6 H6 C6 . .
PS6 H6A C6 . .
PS6 C7 C6 C8 .
PS6 H7 C7 . .
PS6 H7A C7 . .
PS6 C8 C7 C9 .
PS6 H8 C8 . .
PS6 H8A C8 . .
PS6 C9 C8 C10 .
PS6 H9 C9 . .
PS6 H9A C9 . .
PS6 C10 C9 C18 .
PS6 H10 C10 . .
PS6 H10A C10 . .
PS6 C18 C10 C19 .
PS6 H18 C18 . .
PS6 H18A C18 . .
PS6 C19 C18 C20 .
PS6 H19 C19 . .
PS6 H19A C19 . .
PS6 C20 C19 C21 .
PS6 H20 C20 . .
PS6 H20A C20 . .
PS6 C21 C20 C22 .
PS6 H21 C21 . .
PS6 H21A C21 . .
PS6 C22 C21 C23 .
PS6 H22 C22 . .
PS6 H22A C22 . .
PS6 C23 C22 C24 .
PS6 H23 C23 . .
PS6 H23A C23 . .
PS6 C24 C23 C25 .
PS6 H24 C24 . .
PS6 H24A C24 . .
PS6 C25 C24 H25 .
PS6 H25B C25 . .
PS6 H25A C25 . .
PS6 H25 C25 . 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
PS6 O2 P single 1.610 0.020
PS6 C2 O2 single 1.426 0.020
PS6 O1 CB single 1.426 0.020
PS6 P O1 single 1.610 0.020
PS6 O4 P deloc 1.510 0.020
PS6 O3 P deloc 1.510 0.020
PS6 C3 C2 single 1.524 0.020
PS6 H2 C2 single 1.092 0.020
PS6 H2A C2 single 1.092 0.020
PS6 O11 C3 single 1.426 0.020
PS6 C4 C3 single 1.524 0.020
PS6 H3 C3 single 1.099 0.020
PS6 C1 O11 deloc 1.454 0.020
PS6 O12 C1 deloc 1.220 0.020
PS6 C13 C1 single 1.510 0.020
PS6 O52 C4 single 1.426 0.020
PS6 H4 C4 single 1.092 0.020
PS6 H4A C4 single 1.092 0.020
PS6 C5 O52 deloc 1.454 0.020
PS6 O51 C5 deloc 1.220 0.020
PS6 C6 C5 single 1.510 0.020
PS6 C14 C13 single 1.524 0.020
PS6 H13 C13 single 1.092 0.020
PS6 H13A C13 single 1.092 0.020
PS6 C15 C14 single 1.524 0.020
PS6 H14 C14 single 1.092 0.020
PS6 H14A C14 single 1.092 0.020
PS6 C16 C15 single 1.524 0.020
PS6 H15 C15 single 1.092 0.020
PS6 H15A C15 single 1.092 0.020
PS6 N CA single 1.450 0.020
PS6 HN N single 1.010 0.020
PS6 HNA N single 1.010 0.020
PS6 CB CA single 1.524 0.020
PS6 CA C single 1.500 0.020
PS6 HA CA single 1.099 0.020
PS6 HB CB single 1.092 0.020
PS6 HBA CB single 1.092 0.020
PS6 C OXT deloc 1.250 0.020
PS6 O C deloc 1.250 0.020
PS6 C17 C16 single 1.513 0.020
PS6 H16 C16 single 1.092 0.020
PS6 H16A C16 single 1.092 0.020
PS6 H17 C17 single 1.059 0.020
PS6 H17A C17 single 1.059 0.020
PS6 H17B C17 single 1.059 0.020
PS6 C7 C6 single 1.524 0.020
PS6 H6 C6 single 1.092 0.020
PS6 H6A C6 single 1.092 0.020
PS6 C8 C7 single 1.524 0.020
PS6 H7 C7 single 1.092 0.020
PS6 H7A C7 single 1.092 0.020
PS6 C9 C8 single 1.524 0.020
PS6 H8 C8 single 1.092 0.020
PS6 H8A C8 single 1.092 0.020
PS6 C10 C9 single 1.524 0.020
PS6 H9 C9 single 1.092 0.020
PS6 H9A C9 single 1.092 0.020
PS6 C18 C10 single 1.524 0.020
PS6 H10 C10 single 1.092 0.020
PS6 H10A C10 single 1.092 0.020
PS6 C19 C18 single 1.524 0.020
PS6 H18 C18 single 1.092 0.020
PS6 H18A C18 single 1.092 0.020
PS6 C20 C19 single 1.524 0.020
PS6 H19 C19 single 1.092 0.020
PS6 H19A C19 single 1.092 0.020
PS6 C21 C20 single 1.524 0.020
PS6 H20 C20 single 1.092 0.020
PS6 H20A C20 single 1.092 0.020
PS6 C22 C21 single 1.524 0.020
PS6 H21 C21 single 1.092 0.020
PS6 H21A C21 single 1.092 0.020
PS6 C23 C22 single 1.524 0.020
PS6 H22 C22 single 1.092 0.020
PS6 H22A C22 single 1.092 0.020
PS6 C24 C23 single 1.524 0.020
PS6 H23 C23 single 1.092 0.020
PS6 H23A C23 single 1.092 0.020
PS6 C25 C24 single 1.513 0.020
PS6 H24 C24 single 1.092 0.020
PS6 H24A C24 single 1.092 0.020
PS6 H25 C25 single 1.059 0.020
PS6 H25A C25 single 1.059 0.020
PS6 H25B C25 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
PS6 OXT C O 123.000 3.000
PS6 OXT C CA 118.500 3.000
PS6 O C CA 118.500 3.000
PS6 C CA HA 108.810 3.000
PS6 C CA N 109.470 3.000
PS6 C CA CB 109.470 3.000
PS6 HA CA N 109.470 3.000
PS6 HA CA CB 108.340 3.000
PS6 N CA CB 109.470 3.000
PS6 CA N HNA 120.000 3.000
PS6 CA N HN 120.000 3.000
PS6 HNA N HN 120.000 3.000
PS6 CA CB HB 109.470 3.000
PS6 CA CB HBA 109.470 3.000
PS6 CA CB O1 109.470 3.000
PS6 HB CB HBA 107.900 3.000
PS6 HB CB O1 109.470 3.000
PS6 HBA CB O1 109.470 3.000
PS6 CB O1 P 120.500 3.000
PS6 O1 P O4 108.200 3.000
PS6 O1 P O3 108.200 3.000
PS6 O1 P O2 102.600 3.000
PS6 O4 P O3 119.900 3.000
PS6 O4 P O2 108.200 3.000
PS6 O3 P O2 108.200 3.000
PS6 P O2 C2 120.500 3.000
PS6 O2 C2 H2 109.470 3.000
PS6 O2 C2 H2A 109.470 3.000
PS6 O2 C2 C3 109.470 3.000
PS6 H2 C2 H2A 107.900 3.000
PS6 H2 C2 C3 109.470 3.000
PS6 H2A C2 C3 109.470 3.000
PS6 C2 C3 H3 108.340 3.000
PS6 C2 C3 O11 109.470 3.000
PS6 C2 C3 C4 109.470 3.000
PS6 H3 C3 O11 109.470 3.000
PS6 H3 C3 C4 108.340 3.000
PS6 O11 C3 C4 109.470 3.000
PS6 C3 O11 C1 111.800 3.000
PS6 O11 C1 C13 120.000 3.000
PS6 O11 C1 O12 119.000 3.000
PS6 C13 C1 O12 120.500 3.000
PS6 C1 C13 H13 109.470 3.000
PS6 C1 C13 H13A 109.470 3.000
PS6 C1 C13 C14 109.470 3.000
PS6 H13 C13 H13A 107.900 3.000
PS6 H13 C13 C14 109.470 3.000
PS6 H13A C13 C14 109.470 3.000
PS6 C13 C14 H14 109.470 3.000
PS6 C13 C14 H14A 109.470 3.000
PS6 C13 C14 C15 111.000 3.000
PS6 H14 C14 H14A 107.900 3.000
PS6 H14 C14 C15 109.470 3.000
PS6 H14A C14 C15 109.470 3.000
PS6 C14 C15 H15 109.470 3.000
PS6 C14 C15 H15A 109.470 3.000
PS6 C14 C15 C16 111.000 3.000
PS6 H15 C15 H15A 107.900 3.000
PS6 H15 C15 C16 109.470 3.000
PS6 H15A C15 C16 109.470 3.000
PS6 C15 C16 H16 109.470 3.000
PS6 C15 C16 H16A 109.470 3.000
PS6 C15 C16 C17 111.000 3.000
PS6 H16 C16 H16A 107.900 3.000
PS6 H16 C16 C17 109.470 3.000
PS6 H16A C16 C17 109.470 3.000
PS6 C16 C17 H17B 109.470 3.000
PS6 C16 C17 H17A 109.470 3.000
PS6 C16 C17 H17 109.470 3.000
PS6 H17B C17 H17A 109.470 3.000
PS6 H17B C17 H17 109.470 3.000
PS6 H17A C17 H17 109.470 3.000
PS6 C3 C4 H4 109.470 3.000
PS6 C3 C4 H4A 109.470 3.000
PS6 C3 C4 O52 109.470 3.000
PS6 H4 C4 H4A 107.900 3.000
PS6 H4 C4 O52 109.470 3.000
PS6 H4A C4 O52 109.470 3.000
PS6 C4 O52 C5 120.000 3.000
PS6 O52 C5 O51 119.000 3.000
PS6 O52 C5 C6 120.000 3.000
PS6 O51 C5 C6 120.500 3.000
PS6 C5 C6 H6 109.470 3.000
PS6 C5 C6 H6A 109.470 3.000
PS6 C5 C6 C7 109.470 3.000
PS6 H6 C6 H6A 107.900 3.000
PS6 H6 C6 C7 109.470 3.000
PS6 H6A C6 C7 109.470 3.000
PS6 C6 C7 H7 109.470 3.000
PS6 C6 C7 H7A 109.470 3.000
PS6 C6 C7 C8 111.000 3.000
PS6 H7 C7 H7A 107.900 3.000
PS6 H7 C7 C8 109.470 3.000
PS6 H7A C7 C8 109.470 3.000
PS6 C7 C8 H8 109.470 3.000
PS6 C7 C8 H8A 109.470 3.000
PS6 C7 C8 C9 111.000 3.000
PS6 H8 C8 H8A 107.900 3.000
PS6 H8 C8 C9 109.470 3.000
PS6 H8A C8 C9 109.470 3.000
PS6 C8 C9 H9 109.470 3.000
PS6 C8 C9 H9A 109.470 3.000
PS6 C8 C9 C10 111.000 3.000
PS6 H9 C9 H9A 107.900 3.000
PS6 H9 C9 C10 109.470 3.000
PS6 H9A C9 C10 109.470 3.000
PS6 C9 C10 H10 109.470 3.000
PS6 C9 C10 H10A 109.470 3.000
PS6 C9 C10 C18 111.000 3.000
PS6 H10 C10 H10A 107.900 3.000
PS6 H10 C10 C18 109.470 3.000
PS6 H10A C10 C18 109.470 3.000
PS6 C10 C18 H18 109.470 3.000
PS6 C10 C18 H18A 109.470 3.000
PS6 C10 C18 C19 111.000 3.000
PS6 H18 C18 H18A 107.900 3.000
PS6 H18 C18 C19 109.470 3.000
PS6 H18A C18 C19 109.470 3.000
PS6 C18 C19 H19 109.470 3.000
PS6 C18 C19 H19A 109.470 3.000
PS6 C18 C19 C20 111.000 3.000
PS6 H19 C19 H19A 107.900 3.000
PS6 H19 C19 C20 109.470 3.000
PS6 H19A C19 C20 109.470 3.000
PS6 C19 C20 H20 109.470 3.000
PS6 C19 C20 H20A 109.470 3.000
PS6 C19 C20 C21 111.000 3.000
PS6 H20 C20 H20A 107.900 3.000
PS6 H20 C20 C21 109.470 3.000
PS6 H20A C20 C21 109.470 3.000
PS6 C20 C21 H21 109.470 3.000
PS6 C20 C21 H21A 109.470 3.000
PS6 C20 C21 C22 111.000 3.000
PS6 H21 C21 H21A 107.900 3.000
PS6 H21 C21 C22 109.470 3.000
PS6 H21A C21 C22 109.470 3.000
PS6 C21 C22 H22 109.470 3.000
PS6 C21 C22 H22A 109.470 3.000
PS6 C21 C22 C23 111.000 3.000
PS6 H22 C22 H22A 107.900 3.000
PS6 H22 C22 C23 109.470 3.000
PS6 H22A C22 C23 109.470 3.000
PS6 C22 C23 H23 109.470 3.000
PS6 C22 C23 H23A 109.470 3.000
PS6 C22 C23 C24 111.000 3.000
PS6 H23 C23 H23A 107.900 3.000
PS6 H23 C23 C24 109.470 3.000
PS6 H23A C23 C24 109.470 3.000
PS6 C23 C24 H24 109.470 3.000
PS6 C23 C24 H24A 109.470 3.000
PS6 C23 C24 C25 111.000 3.000
PS6 H24 C24 H24A 107.900 3.000
PS6 H24 C24 C25 109.470 3.000
PS6 H24A C24 C25 109.470 3.000
PS6 C24 C25 H25B 109.470 3.000
PS6 C24 C25 H25A 109.470 3.000
PS6 C24 C25 H25 109.470 3.000
PS6 H25B C25 H25A 109.470 3.000
PS6 H25B C25 H25 109.470 3.000
PS6 H25A C25 H25 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
PS6 var_1 OXT C CA CB -99.952 20.000 3
PS6 var_2 C CA N HN -59.977 20.000 1
PS6 var_3 C CA CB O1 -175.028 20.000 3
PS6 var_4 CA CB O1 P 179.943 20.000 1
PS6 var_5 CB O1 P O2 175.017 20.000 1
PS6 var_6 O1 P O2 C2 -175.007 20.000 1
PS6 var_7 P O2 C2 C3 179.992 20.000 1
PS6 var_8 O2 C2 C3 C4 -174.965 20.000 3
PS6 var_9 C2 C3 O11 C1 -88.900 20.000 1
PS6 var_10 C3 O11 C1 O12 0.054 20.000 1
PS6 var_11 O11 C1 C13 C14 179.988 20.000 3
PS6 var_12 C1 C13 C14 C15 -179.960 20.000 3
PS6 var_13 C13 C14 C15 C16 -179.949 20.000 3
PS6 var_14 C14 C15 C16 C17 180.000 20.000 3
PS6 var_15 C15 C16 C17 H17 -179.982 20.000 3
PS6 var_16 C2 C3 C4 O52 175.048 20.000 3
PS6 var_17 C3 C4 O52 C5 -179.991 20.000 1
PS6 var_18 C4 O52 C5 C6 179.976 20.000 1
PS6 var_19 O52 C5 C6 C7 179.972 20.000 3
PS6 var_20 C5 C6 C7 C8 179.989 20.000 3
PS6 var_21 C6 C7 C8 C9 180.000 20.000 3
PS6 var_22 C7 C8 C9 C10 180.000 20.000 3
PS6 var_23 C8 C9 C10 C18 180.000 20.000 3
PS6 var_24 C9 C10 C18 C19 -180.000 20.000 3
PS6 var_25 C10 C18 C19 C20 -179.966 20.000 3
PS6 var_26 C18 C19 C20 C21 -179.966 20.000 3
PS6 var_27 C19 C20 C21 C22 180.000 20.000 3
PS6 var_28 C20 C21 C22 C23 180.000 20.000 3
PS6 var_29 C21 C22 C23 C24 180.000 20.000 3
PS6 var_30 C22 C23 C24 C25 180.000 20.000 3
PS6 var_31 C23 C24 C25 H25 179.986 20.000 3
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
PS6 chir_01 C3 C2 O11 C4 negativ
PS6 chir_02 CA N CB C positiv
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
PS6 plan-1 C1 0.020
PS6 plan-1 O11 0.020
PS6 plan-1 O12 0.020
PS6 plan-1 C13 0.020
PS6 plan-2 C5 0.020
PS6 plan-2 O51 0.020
PS6 plan-2 O52 0.020
PS6 plan-2 C6 0.020
PS6 plan-3 N 0.020
PS6 plan-3 CA 0.020
PS6 plan-3 HN 0.020
PS6 plan-3 HNA 0.020
PS6 plan-4 C 0.020
PS6 plan-4 CA 0.020
PS6 plan-4 O 0.020
PS6 plan-4 OXT 0.020
# ------------------------------------------------------
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