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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
PX6 PX6 '1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHA' non-polymer 111 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PX6
#
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
PX6 O8 O O -0.500 0.000 0.000 0.000
PX6 C20 C C 0.000 -1.241 0.106 -0.120
PX6 C21 C CH2 0.000 -1.951 1.315 0.430
PX6 H38 H H 0.000 -2.683 0.999 1.176
PX6 H39 H H 0.000 -2.462 1.837 -0.382
PX6 C22 C CH2 0.000 -0.932 2.254 1.079
PX6 H40 H H 0.000 -0.200 2.569 0.332
PX6 H41 H H 0.000 -0.421 1.731 1.890
PX6 C23 C CH2 0.000 -1.653 3.482 1.638
PX6 H42 H H 0.000 -2.386 3.166 2.383
PX6 H43 H H 0.000 -2.164 4.004 0.826
PX6 C24 C CH2 0.000 -0.634 4.420 2.288
PX6 H44 H H 0.000 0.099 4.734 1.542
PX6 H45 H H 0.000 -0.124 3.896 3.099
PX6 C25 C CH2 0.000 -1.355 5.649 2.845
PX6 H46 H H 0.000 -2.088 5.333 3.591
PX6 H47 H H 0.000 -1.866 6.170 2.033
PX6 C26 C CH2 0.000 -0.335 6.587 3.496
PX6 H48 H H 0.000 0.397 6.901 2.750
PX6 H49 H H 0.000 0.175 6.064 4.307
PX6 C27 C CH2 0.000 -1.057 7.816 4.053
PX6 H50 H H 0.000 -1.790 7.500 4.799
PX6 H51 H H 0.000 -1.567 8.338 3.241
PX6 C28 C CH2 0.000 -0.038 8.754 4.703
PX6 H52 H H 0.000 0.695 9.068 3.957
PX6 H53 H H 0.000 0.473 8.230 5.514
PX6 C29 C CH2 0.000 -0.759 9.982 5.262
PX6 H54 H H 0.000 -1.491 9.665 6.008
PX6 H55 H H 0.000 -1.270 10.503 4.450
PX6 C30 C CH2 0.000 0.260 10.920 5.911
PX6 H56 H H 0.000 0.992 11.235 5.164
PX6 H57 H H 0.000 0.771 10.397 6.722
PX6 C31 C CH2 0.000 -0.461 12.148 6.469
PX6 H58 H H 0.000 -1.194 11.832 7.215
PX6 H59 H H 0.000 -0.972 12.670 5.658
PX6 C32 C CH2 0.000 0.559 13.087 7.120
PX6 H60 H H 0.000 1.292 13.401 6.374
PX6 H61 H H 0.000 1.069 12.563 7.931
PX6 C33 C CH2 0.000 -0.163 14.316 7.677
PX6 H62 H H 0.000 -0.896 14.000 8.423
PX6 H63 H H 0.000 -0.673 14.838 6.865
PX6 C34 C CH2 0.000 0.856 15.254 8.327
PX6 H64 H H 0.000 1.589 15.568 7.581
PX6 H65 H H 0.000 1.367 14.730 9.139
PX6 C35 C CH3 0.000 0.136 16.482 8.885
PX6 H68 H H 0.000 0.839 17.135 9.336
PX6 H67 H H 0.000 -0.361 16.992 8.099
PX6 H66 H H 0.000 -0.576 16.179 9.611
PX6 O7 O O2 -0.500 -1.891 -0.794 -0.696
PX6 C2 C CH1 0.000 -1.255 -2.025 -1.269
PX6 H4 H H 0.000 -0.229 -1.779 -1.576
PX6 C1 C CH2 0.000 -1.194 -3.113 -0.194
PX6 H2 H H 0.000 -0.728 -2.708 0.707
PX6 H3 H H 0.000 -0.603 -3.954 -0.561
PX6 O4 O O2 0.000 -2.519 -3.557 0.110
PX6 P1 P P 0.000 -2.380 -4.694 1.241
PX6 O3 O OP -0.666 -3.757 -5.122 1.697
PX6 O2 O OP -0.666 -1.645 -5.887 0.669
PX6 O1 O OP -0.666 -1.606 -4.143 2.419
PX6 C3 C CH2 0.000 -2.016 -2.554 -2.487
PX6 H5 H H 0.000 -1.426 -3.361 -2.927
PX6 H6 H H 0.000 -2.107 -1.737 -3.206
PX6 O5 O O2 -0.500 -3.380 -3.066 -2.133
PX6 C4 C C 0.000 -4.170 -3.542 -2.978
PX6 O6 O O -0.500 -3.833 -3.608 -4.181
PX6 C5 C CH2 0.000 -5.526 -4.038 -2.548
PX6 H7 H H 0.000 -6.086 -3.217 -2.096
PX6 H8 H H 0.000 -5.404 -4.840 -1.817
PX6 C6 C CH2 0.000 -6.286 -4.566 -3.765
PX6 H9 H H 0.000 -5.724 -5.386 -4.216
PX6 H10 H H 0.000 -6.405 -3.763 -4.495
PX6 C7 C CH2 0.000 -7.664 -5.069 -3.328
PX6 H11 H H 0.000 -8.224 -4.248 -2.876
PX6 H12 H H 0.000 -7.543 -5.871 -2.597
PX6 C8 C CH2 0.000 -8.424 -5.597 -4.546
PX6 H13 H H 0.000 -7.863 -6.418 -4.998
PX6 H14 H H 0.000 -8.544 -4.794 -5.276
PX6 C9 C CH2 0.000 -9.802 -6.100 -4.108
PX6 H15 H H 0.000 -10.362 -5.279 -3.656
PX6 H16 H H 0.000 -9.680 -6.902 -3.377
PX6 C10 C CH2 0.000 -10.562 -6.629 -5.326
PX6 H17 H H 0.000 -10.000 -7.449 -5.777
PX6 H18 H H 0.000 -10.681 -5.826 -6.057
PX6 C11 C CH2 0.000 -11.939 -7.131 -4.889
PX6 H19 H H 0.000 -12.499 -6.309 -4.437
PX6 H20 H H 0.000 -11.818 -7.933 -4.158
PX6 C12 C CH2 0.000 -12.700 -7.659 -6.107
PX6 H21 H H 0.000 -12.138 -8.480 -6.558
PX6 H22 H H 0.000 -12.819 -6.856 -6.837
PX6 C13 C CH2 0.000 -14.077 -8.162 -5.669
PX6 H23 H H 0.000 -14.637 -7.341 -5.217
PX6 H24 H H 0.000 -13.956 -8.964 -4.938
PX6 C14 C CH2 0.000 -14.837 -8.690 -6.887
PX6 H25 H H 0.000 -14.275 -9.511 -7.338
PX6 H26 H H 0.000 -14.957 -7.887 -7.617
PX6 C15 C CH2 0.000 -16.215 -9.194 -6.450
PX6 H27 H H 0.000 -16.775 -8.372 -5.998
PX6 H28 H H 0.000 -16.094 -9.996 -5.720
PX6 C16 C CH2 0.000 -16.975 -9.721 -7.668
PX6 H29 H H 0.000 -16.413 -10.541 -8.120
PX6 H30 H H 0.000 -17.095 -8.918 -8.398
PX6 C17 C CH2 0.000 -18.353 -10.225 -7.230
PX6 H31 H H 0.000 -18.913 -9.404 -6.778
PX6 H32 H H 0.000 -18.231 -11.027 -6.499
PX6 C18 C CH2 0.000 -19.113 -10.753 -8.448
PX6 H33 H H 0.000 -18.552 -11.574 -8.900
PX6 H34 H H 0.000 -19.233 -9.950 -9.179
PX6 C19 C CH3 0.000 -20.491 -11.256 -8.011
PX6 H37 H H 0.000 -20.377 -12.035 -7.302
PX6 H36 H H 0.000 -21.038 -10.460 -7.573
PX6 H35 H H 0.000 -21.020 -11.623 -8.853
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
PX6 O8 n/a C20 START
PX6 C20 O8 O7 .
PX6 C21 C20 C22 .
PX6 H38 C21 . .
PX6 H39 C21 . .
PX6 C22 C21 C23 .
PX6 H40 C22 . .
PX6 H41 C22 . .
PX6 C23 C22 C24 .
PX6 H42 C23 . .
PX6 H43 C23 . .
PX6 C24 C23 C25 .
PX6 H44 C24 . .
PX6 H45 C24 . .
PX6 C25 C24 C26 .
PX6 H46 C25 . .
PX6 H47 C25 . .
PX6 C26 C25 C27 .
PX6 H48 C26 . .
PX6 H49 C26 . .
PX6 C27 C26 C28 .
PX6 H50 C27 . .
PX6 H51 C27 . .
PX6 C28 C27 C29 .
PX6 H52 C28 . .
PX6 H53 C28 . .
PX6 C29 C28 C30 .
PX6 H54 C29 . .
PX6 H55 C29 . .
PX6 C30 C29 C31 .
PX6 H56 C30 . .
PX6 H57 C30 . .
PX6 C31 C30 C32 .
PX6 H58 C31 . .
PX6 H59 C31 . .
PX6 C32 C31 C33 .
PX6 H60 C32 . .
PX6 H61 C32 . .
PX6 C33 C32 C34 .
PX6 H62 C33 . .
PX6 H63 C33 . .
PX6 C34 C33 C35 .
PX6 H64 C34 . .
PX6 H65 C34 . .
PX6 C35 C34 H66 .
PX6 H68 C35 . .
PX6 H67 C35 . .
PX6 H66 C35 . .
PX6 O7 C20 C2 .
PX6 C2 O7 C3 .
PX6 H4 C2 . .
PX6 C1 C2 O4 .
PX6 H2 C1 . .
PX6 H3 C1 . .
PX6 O4 C1 P1 .
PX6 P1 O4 O1 .
PX6 O3 P1 . .
PX6 O2 P1 . .
PX6 O1 P1 . .
PX6 C3 C2 O5 .
PX6 H5 C3 . .
PX6 H6 C3 . .
PX6 O5 C3 C4 .
PX6 C4 O5 C5 .
PX6 O6 C4 . .
PX6 C5 C4 C6 .
PX6 H7 C5 . .
PX6 H8 C5 . .
PX6 C6 C5 C7 .
PX6 H9 C6 . .
PX6 H10 C6 . .
PX6 C7 C6 C8 .
PX6 H11 C7 . .
PX6 H12 C7 . .
PX6 C8 C7 C9 .
PX6 H13 C8 . .
PX6 H14 C8 . .
PX6 C9 C8 C10 .
PX6 H15 C9 . .
PX6 H16 C9 . .
PX6 C10 C9 C11 .
PX6 H17 C10 . .
PX6 H18 C10 . .
PX6 C11 C10 C12 .
PX6 H19 C11 . .
PX6 H20 C11 . .
PX6 C12 C11 C13 .
PX6 H21 C12 . .
PX6 H22 C12 . .
PX6 C13 C12 C14 .
PX6 H23 C13 . .
PX6 H24 C13 . .
PX6 C14 C13 C15 .
PX6 H25 C14 . .
PX6 H26 C14 . .
PX6 C15 C14 C16 .
PX6 H27 C15 . .
PX6 H28 C15 . .
PX6 C16 C15 C17 .
PX6 H29 C16 . .
PX6 H30 C16 . .
PX6 C17 C16 C18 .
PX6 H31 C17 . .
PX6 H32 C17 . .
PX6 C18 C17 C19 .
PX6 H33 C18 . .
PX6 H34 C18 . .
PX6 C19 C18 H35 .
PX6 H37 C19 . .
PX6 H36 C19 . .
PX6 H35 C19 . 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
PX6 O1 P1 deloc 1.510 0.020
PX6 O2 P1 deloc 1.510 0.020
PX6 O3 P1 deloc 1.510 0.020
PX6 P1 O4 single 1.610 0.020
PX6 O4 C1 single 1.426 0.020
PX6 C1 C2 single 1.524 0.020
PX6 H2 C1 single 1.092 0.020
PX6 H3 C1 single 1.092 0.020
PX6 C3 C2 single 1.524 0.020
PX6 C2 O7 single 1.426 0.020
PX6 H4 C2 single 1.099 0.020
PX6 O5 C3 single 1.426 0.020
PX6 H5 C3 single 1.092 0.020
PX6 H6 C3 single 1.092 0.020
PX6 C4 O5 deloc 1.454 0.020
PX6 O6 C4 deloc 1.220 0.020
PX6 C5 C4 single 1.510 0.020
PX6 C6 C5 single 1.524 0.020
PX6 H7 C5 single 1.092 0.020
PX6 H8 C5 single 1.092 0.020
PX6 C7 C6 single 1.524 0.020
PX6 H9 C6 single 1.092 0.020
PX6 H10 C6 single 1.092 0.020
PX6 C8 C7 single 1.524 0.020
PX6 H11 C7 single 1.092 0.020
PX6 H12 C7 single 1.092 0.020
PX6 C9 C8 single 1.524 0.020
PX6 H13 C8 single 1.092 0.020
PX6 H14 C8 single 1.092 0.020
PX6 C10 C9 single 1.524 0.020
PX6 H15 C9 single 1.092 0.020
PX6 H16 C9 single 1.092 0.020
PX6 C11 C10 single 1.524 0.020
PX6 H17 C10 single 1.092 0.020
PX6 H18 C10 single 1.092 0.020
PX6 C12 C11 single 1.524 0.020
PX6 H19 C11 single 1.092 0.020
PX6 H20 C11 single 1.092 0.020
PX6 C13 C12 single 1.524 0.020
PX6 H21 C12 single 1.092 0.020
PX6 H22 C12 single 1.092 0.020
PX6 C14 C13 single 1.524 0.020
PX6 H23 C13 single 1.092 0.020
PX6 H24 C13 single 1.092 0.020
PX6 C15 C14 single 1.524 0.020
PX6 H25 C14 single 1.092 0.020
PX6 H26 C14 single 1.092 0.020
PX6 C16 C15 single 1.524 0.020
PX6 H27 C15 single 1.092 0.020
PX6 H28 C15 single 1.092 0.020
PX6 C17 C16 single 1.524 0.020
PX6 H29 C16 single 1.092 0.020
PX6 H30 C16 single 1.092 0.020
PX6 C18 C17 single 1.524 0.020
PX6 H31 C17 single 1.092 0.020
PX6 H32 C17 single 1.092 0.020
PX6 C19 C18 single 1.513 0.020
PX6 H33 C18 single 1.092 0.020
PX6 H34 C18 single 1.092 0.020
PX6 H35 C19 single 1.059 0.020
PX6 H36 C19 single 1.059 0.020
PX6 H37 C19 single 1.059 0.020
PX6 O7 C20 deloc 1.454 0.020
PX6 C20 O8 deloc 1.220 0.020
PX6 C21 C20 single 1.510 0.020
PX6 C22 C21 single 1.524 0.020
PX6 H38 C21 single 1.092 0.020
PX6 H39 C21 single 1.092 0.020
PX6 C23 C22 single 1.524 0.020
PX6 H40 C22 single 1.092 0.020
PX6 H41 C22 single 1.092 0.020
PX6 C24 C23 single 1.524 0.020
PX6 H42 C23 single 1.092 0.020
PX6 H43 C23 single 1.092 0.020
PX6 C25 C24 single 1.524 0.020
PX6 H44 C24 single 1.092 0.020
PX6 H45 C24 single 1.092 0.020
PX6 C26 C25 single 1.524 0.020
PX6 H46 C25 single 1.092 0.020
PX6 H47 C25 single 1.092 0.020
PX6 C27 C26 single 1.524 0.020
PX6 H48 C26 single 1.092 0.020
PX6 H49 C26 single 1.092 0.020
PX6 C28 C27 single 1.524 0.020
PX6 H50 C27 single 1.092 0.020
PX6 H51 C27 single 1.092 0.020
PX6 C29 C28 single 1.524 0.020
PX6 H52 C28 single 1.092 0.020
PX6 H53 C28 single 1.092 0.020
PX6 C30 C29 single 1.524 0.020
PX6 H54 C29 single 1.092 0.020
PX6 H55 C29 single 1.092 0.020
PX6 C31 C30 single 1.524 0.020
PX6 H56 C30 single 1.092 0.020
PX6 H57 C30 single 1.092 0.020
PX6 C32 C31 single 1.524 0.020
PX6 H58 C31 single 1.092 0.020
PX6 H59 C31 single 1.092 0.020
PX6 C33 C32 single 1.524 0.020
PX6 H60 C32 single 1.092 0.020
PX6 H61 C32 single 1.092 0.020
PX6 C34 C33 single 1.524 0.020
PX6 H62 C33 single 1.092 0.020
PX6 H63 C33 single 1.092 0.020
PX6 C35 C34 single 1.513 0.020
PX6 H64 C34 single 1.092 0.020
PX6 H65 C34 single 1.092 0.020
PX6 H66 C35 single 1.059 0.020
PX6 H67 C35 single 1.059 0.020
PX6 H68 C35 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
PX6 O8 C20 C21 120.500 3.000
PX6 O8 C20 O7 119.000 3.000
PX6 C21 C20 O7 120.000 3.000
PX6 C20 C21 H38 109.470 3.000
PX6 C20 C21 H39 109.470 3.000
PX6 C20 C21 C22 109.470 3.000
PX6 H38 C21 H39 107.900 3.000
PX6 H38 C21 C22 109.470 3.000
PX6 H39 C21 C22 109.470 3.000
PX6 C21 C22 H40 109.470 3.000
PX6 C21 C22 H41 109.470 3.000
PX6 C21 C22 C23 111.000 3.000
PX6 H40 C22 H41 107.900 3.000
PX6 H40 C22 C23 109.470 3.000
PX6 H41 C22 C23 109.470 3.000
PX6 C22 C23 H42 109.470 3.000
PX6 C22 C23 H43 109.470 3.000
PX6 C22 C23 C24 111.000 3.000
PX6 H42 C23 H43 107.900 3.000
PX6 H42 C23 C24 109.470 3.000
PX6 H43 C23 C24 109.470 3.000
PX6 C23 C24 H44 109.470 3.000
PX6 C23 C24 H45 109.470 3.000
PX6 C23 C24 C25 111.000 3.000
PX6 H44 C24 H45 107.900 3.000
PX6 H44 C24 C25 109.470 3.000
PX6 H45 C24 C25 109.470 3.000
PX6 C24 C25 H46 109.470 3.000
PX6 C24 C25 H47 109.470 3.000
PX6 C24 C25 C26 111.000 3.000
PX6 H46 C25 H47 107.900 3.000
PX6 H46 C25 C26 109.470 3.000
PX6 H47 C25 C26 109.470 3.000
PX6 C25 C26 H48 109.470 3.000
PX6 C25 C26 H49 109.470 3.000
PX6 C25 C26 C27 111.000 3.000
PX6 H48 C26 H49 107.900 3.000
PX6 H48 C26 C27 109.470 3.000
PX6 H49 C26 C27 109.470 3.000
PX6 C26 C27 H50 109.470 3.000
PX6 C26 C27 H51 109.470 3.000
PX6 C26 C27 C28 111.000 3.000
PX6 H50 C27 H51 107.900 3.000
PX6 H50 C27 C28 109.470 3.000
PX6 H51 C27 C28 109.470 3.000
PX6 C27 C28 H52 109.470 3.000
PX6 C27 C28 H53 109.470 3.000
PX6 C27 C28 C29 111.000 3.000
PX6 H52 C28 H53 107.900 3.000
PX6 H52 C28 C29 109.470 3.000
PX6 H53 C28 C29 109.470 3.000
PX6 C28 C29 H54 109.470 3.000
PX6 C28 C29 H55 109.470 3.000
PX6 C28 C29 C30 111.000 3.000
PX6 H54 C29 H55 107.900 3.000
PX6 H54 C29 C30 109.470 3.000
PX6 H55 C29 C30 109.470 3.000
PX6 C29 C30 H56 109.470 3.000
PX6 C29 C30 H57 109.470 3.000
PX6 C29 C30 C31 111.000 3.000
PX6 H56 C30 H57 107.900 3.000
PX6 H56 C30 C31 109.470 3.000
PX6 H57 C30 C31 109.470 3.000
PX6 C30 C31 H58 109.470 3.000
PX6 C30 C31 H59 109.470 3.000
PX6 C30 C31 C32 111.000 3.000
PX6 H58 C31 H59 107.900 3.000
PX6 H58 C31 C32 109.470 3.000
PX6 H59 C31 C32 109.470 3.000
PX6 C31 C32 H60 109.470 3.000
PX6 C31 C32 H61 109.470 3.000
PX6 C31 C32 C33 111.000 3.000
PX6 H60 C32 H61 107.900 3.000
PX6 H60 C32 C33 109.470 3.000
PX6 H61 C32 C33 109.470 3.000
PX6 C32 C33 H62 109.470 3.000
PX6 C32 C33 H63 109.470 3.000
PX6 C32 C33 C34 111.000 3.000
PX6 H62 C33 H63 107.900 3.000
PX6 H62 C33 C34 109.470 3.000
PX6 H63 C33 C34 109.470 3.000
PX6 C33 C34 H64 109.470 3.000
PX6 C33 C34 H65 109.470 3.000
PX6 C33 C34 C35 111.000 3.000
PX6 H64 C34 H65 107.900 3.000
PX6 H64 C34 C35 109.470 3.000
PX6 H65 C34 C35 109.470 3.000
PX6 C34 C35 H68 109.470 3.000
PX6 C34 C35 H67 109.470 3.000
PX6 C34 C35 H66 109.470 3.000
PX6 H68 C35 H67 109.470 3.000
PX6 H68 C35 H66 109.470 3.000
PX6 H67 C35 H66 109.470 3.000
PX6 C20 O7 C2 111.800 3.000
PX6 O7 C2 H4 109.470 3.000
PX6 O7 C2 C1 109.470 3.000
PX6 O7 C2 C3 109.470 3.000
PX6 H4 C2 C1 108.340 3.000
PX6 H4 C2 C3 108.340 3.000
PX6 C1 C2 C3 109.470 3.000
PX6 C2 C1 H2 109.470 3.000
PX6 C2 C1 H3 109.470 3.000
PX6 C2 C1 O4 109.470 3.000
PX6 H2 C1 H3 107.900 3.000
PX6 H2 C1 O4 109.470 3.000
PX6 H3 C1 O4 109.470 3.000
PX6 C1 O4 P1 120.500 3.000
PX6 O4 P1 O3 108.200 3.000
PX6 O4 P1 O2 108.200 3.000
PX6 O4 P1 O1 108.200 3.000
PX6 O3 P1 O2 119.900 3.000
PX6 O3 P1 O1 119.900 3.000
PX6 O2 P1 O1 119.900 3.000
PX6 C2 C3 H5 109.470 3.000
PX6 C2 C3 H6 109.470 3.000
PX6 C2 C3 O5 109.470 3.000
PX6 H5 C3 H6 107.900 3.000
PX6 H5 C3 O5 109.470 3.000
PX6 H6 C3 O5 109.470 3.000
PX6 C3 O5 C4 120.000 3.000
PX6 O5 C4 O6 119.000 3.000
PX6 O5 C4 C5 120.000 3.000
PX6 O6 C4 C5 120.500 3.000
PX6 C4 C5 H7 109.470 3.000
PX6 C4 C5 H8 109.470 3.000
PX6 C4 C5 C6 109.470 3.000
PX6 H7 C5 H8 107.900 3.000
PX6 H7 C5 C6 109.470 3.000
PX6 H8 C5 C6 109.470 3.000
PX6 C5 C6 H9 109.470 3.000
PX6 C5 C6 H10 109.470 3.000
PX6 C5 C6 C7 111.000 3.000
PX6 H9 C6 H10 107.900 3.000
PX6 H9 C6 C7 109.470 3.000
PX6 H10 C6 C7 109.470 3.000
PX6 C6 C7 H11 109.470 3.000
PX6 C6 C7 H12 109.470 3.000
PX6 C6 C7 C8 111.000 3.000
PX6 H11 C7 H12 107.900 3.000
PX6 H11 C7 C8 109.470 3.000
PX6 H12 C7 C8 109.470 3.000
PX6 C7 C8 H13 109.470 3.000
PX6 C7 C8 H14 109.470 3.000
PX6 C7 C8 C9 111.000 3.000
PX6 H13 C8 H14 107.900 3.000
PX6 H13 C8 C9 109.470 3.000
PX6 H14 C8 C9 109.470 3.000
PX6 C8 C9 H15 109.470 3.000
PX6 C8 C9 H16 109.470 3.000
PX6 C8 C9 C10 111.000 3.000
PX6 H15 C9 H16 107.900 3.000
PX6 H15 C9 C10 109.470 3.000
PX6 H16 C9 C10 109.470 3.000
PX6 C9 C10 H17 109.470 3.000
PX6 C9 C10 H18 109.470 3.000
PX6 C9 C10 C11 111.000 3.000
PX6 H17 C10 H18 107.900 3.000
PX6 H17 C10 C11 109.470 3.000
PX6 H18 C10 C11 109.470 3.000
PX6 C10 C11 H19 109.470 3.000
PX6 C10 C11 H20 109.470 3.000
PX6 C10 C11 C12 111.000 3.000
PX6 H19 C11 H20 107.900 3.000
PX6 H19 C11 C12 109.470 3.000
PX6 H20 C11 C12 109.470 3.000
PX6 C11 C12 H21 109.470 3.000
PX6 C11 C12 H22 109.470 3.000
PX6 C11 C12 C13 111.000 3.000
PX6 H21 C12 H22 107.900 3.000
PX6 H21 C12 C13 109.470 3.000
PX6 H22 C12 C13 109.470 3.000
PX6 C12 C13 H23 109.470 3.000
PX6 C12 C13 H24 109.470 3.000
PX6 C12 C13 C14 111.000 3.000
PX6 H23 C13 H24 107.900 3.000
PX6 H23 C13 C14 109.470 3.000
PX6 H24 C13 C14 109.470 3.000
PX6 C13 C14 H25 109.470 3.000
PX6 C13 C14 H26 109.470 3.000
PX6 C13 C14 C15 111.000 3.000
PX6 H25 C14 H26 107.900 3.000
PX6 H25 C14 C15 109.470 3.000
PX6 H26 C14 C15 109.470 3.000
PX6 C14 C15 H27 109.470 3.000
PX6 C14 C15 H28 109.470 3.000
PX6 C14 C15 C16 111.000 3.000
PX6 H27 C15 H28 107.900 3.000
PX6 H27 C15 C16 109.470 3.000
PX6 H28 C15 C16 109.470 3.000
PX6 C15 C16 H29 109.470 3.000
PX6 C15 C16 H30 109.470 3.000
PX6 C15 C16 C17 111.000 3.000
PX6 H29 C16 H30 107.900 3.000
PX6 H29 C16 C17 109.470 3.000
PX6 H30 C16 C17 109.470 3.000
PX6 C16 C17 H31 109.470 3.000
PX6 C16 C17 H32 109.470 3.000
PX6 C16 C17 C18 111.000 3.000
PX6 H31 C17 H32 107.900 3.000
PX6 H31 C17 C18 109.470 3.000
PX6 H32 C17 C18 109.470 3.000
PX6 C17 C18 H33 109.470 3.000
PX6 C17 C18 H34 109.470 3.000
PX6 C17 C18 C19 111.000 3.000
PX6 H33 C18 H34 107.900 3.000
PX6 H33 C18 C19 109.470 3.000
PX6 H34 C18 C19 109.470 3.000
PX6 C18 C19 H37 109.470 3.000
PX6 C18 C19 H36 109.470 3.000
PX6 C18 C19 H35 109.470 3.000
PX6 H37 C19 H36 109.470 3.000
PX6 H37 C19 H35 109.470 3.000
PX6 H36 C19 H35 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
PX6 var_1 O8 C20 C21 C22 0.043 20.000 3
PX6 var_2 C20 C21 C22 C23 -179.994 20.000 3
PX6 var_3 C21 C22 C23 C24 179.954 20.000 3
PX6 var_4 C22 C23 C24 C25 179.954 20.000 3
PX6 var_5 C23 C24 C25 C26 -179.999 20.000 3
PX6 var_6 C24 C25 C26 C27 180.000 20.000 3
PX6 var_7 C25 C26 C27 C28 179.999 20.000 3
PX6 var_8 C26 C27 C28 C29 -179.954 20.000 3
PX6 var_9 C27 C28 C29 C30 -179.954 20.000 3
PX6 var_10 C28 C29 C30 C31 180.000 20.000 3
PX6 var_11 C29 C30 C31 C32 179.954 20.000 3
PX6 var_12 C30 C31 C32 C33 179.954 20.000 3
PX6 var_13 C31 C32 C33 C34 179.999 20.000 3
PX6 var_14 C32 C33 C34 C35 -179.993 20.000 3
PX6 var_15 C33 C34 C35 H66 60.040 20.000 3
PX6 var_16 O8 C20 O7 C2 -0.006 20.000 1
PX6 var_17 C20 O7 C2 C3 -149.414 20.000 1
PX6 var_18 O7 C2 C1 O4 68.200 20.000 3
PX6 var_19 C2 C1 O4 P1 179.986 20.000 1
PX6 var_20 C1 O4 P1 O1 55.036 20.000 1
PX6 var_21 O7 C2 C3 O5 -66.619 20.000 3
PX6 var_22 C2 C3 O5 C4 179.985 20.000 1
PX6 var_23 C3 O5 C4 C5 179.967 20.000 1
PX6 var_24 O5 C4 C5 C6 -179.979 20.000 3
PX6 var_25 C4 C5 C6 C7 -179.974 20.000 3
PX6 var_26 C5 C6 C7 C8 -179.999 20.000 3
PX6 var_27 C6 C7 C8 C9 -179.999 20.000 3
PX6 var_28 C7 C8 C9 C10 180.000 20.000 3
PX6 var_29 C8 C9 C10 C11 -179.986 20.000 3
PX6 var_30 C9 C10 C11 C12 180.000 20.000 3
PX6 var_31 C10 C11 C12 C13 179.986 20.000 3
PX6 var_32 C11 C12 C13 C14 180.000 20.000 3
PX6 var_33 C12 C13 C14 C15 179.999 20.000 3
PX6 var_34 C13 C14 C15 C16 179.985 20.000 3
PX6 var_35 C14 C15 C16 C17 179.986 20.000 3
PX6 var_36 C15 C16 C17 C18 -179.985 20.000 3
PX6 var_37 C16 C17 C18 C19 -179.970 20.000 3
PX6 var_38 C17 C18 C19 H35 -179.978 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
PX6 chir_01 C2 C1 C3 O7 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
PX6 plan-1 C4 0.020
PX6 plan-1 O5 0.020
PX6 plan-1 O6 0.020
PX6 plan-1 C5 0.020
PX6 plan-2 C20 0.020
PX6 plan-2 O7 0.020
PX6 plan-2 O8 0.020
PX6 plan-2 C21 0.020
# ------------------------------------------------------
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