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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
X41 X41 '1-MYRISTOYL-2-MYRISTOLEOYL-SN-GLYCER' non-polymer 97 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X41
#
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
X41 O8 O O -0.500 0.000 0.000 0.000
X41 C18 C C 0.000 -1.129 0.533 -0.072
X41 C19 C CH2 0.000 -1.304 1.983 0.303
X41 H32 H H 0.000 -2.014 2.062 1.128
X41 H33 H H 0.000 -1.684 2.537 -0.557
X41 C20 C CH2 0.000 0.045 2.564 0.732
X41 H34 H H 0.000 0.755 2.483 -0.094
X41 H35 H H 0.000 0.424 2.007 1.591
X41 C21 C CH2 0.000 -0.133 4.036 1.112
X41 H36 H H 0.000 -0.843 4.115 1.938
X41 H37 H H 0.000 -0.513 4.590 0.252
X41 C22 C CH2 0.000 1.216 4.617 1.541
X41 H38 H H 0.000 1.926 4.536 0.715
X41 H39 H H 0.000 1.595 4.061 2.401
X41 C23 C CH2 0.000 1.039 6.088 1.921
X41 H40 H H 0.000 0.328 6.167 2.745
X41 H41 H H 0.000 0.660 6.642 1.060
X41 C24 C CH2 0.000 2.388 6.671 2.351
X41 H42 H H 0.000 3.098 6.589 1.525
X41 H43 H H 0.000 2.766 6.114 3.211
X41 C25 C CH2 0.000 2.211 8.142 2.731
X41 H44 H H 0.000 1.500 8.221 3.556
X41 H45 H H 0.000 1.831 8.696 1.870
X41 C26 C CH2 0.000 3.559 8.724 3.159
X41 H46 H H 0.000 4.269 8.643 2.333
X41 H47 H H 0.000 3.938 8.167 4.019
X41 C27 C CH2 0.000 3.382 10.195 3.540
X41 H48 H H 0.000 2.671 10.273 4.365
X41 H49 H H 0.000 3.002 10.749 2.680
X41 C28 C CH2 0.000 4.730 10.777 3.969
X41 H50 H H 0.000 5.440 10.696 3.143
X41 H51 H H 0.000 5.109 10.221 4.829
X41 C29 C CH2 0.000 4.554 12.248 4.348
X41 H52 H H 0.000 3.842 12.327 5.173
X41 H53 H H 0.000 4.174 12.802 3.487
X41 C30 C CH2 0.000 5.901 12.830 4.778
X41 H54 H H 0.000 6.612 12.749 3.953
X41 H55 H H 0.000 6.280 12.274 5.638
X41 C31 C CH3 0.000 5.725 14.301 5.158
X41 H58 H H 0.000 5.357 14.843 4.324
X41 H57 H H 0.000 5.035 14.382 5.960
X41 H56 H H 0.000 6.658 14.707 5.456
X41 O7 O O2 -0.500 -2.114 -0.137 -0.454
X41 C2 C CH1 0.000 -2.018 -1.582 -0.843
X41 H4 H H 0.000 -1.011 -1.772 -1.240
X41 C1 C CH2 0.000 -2.227 -2.458 0.394
X41 H2 H H 0.000 -1.553 -2.130 1.189
X41 H3 H H 0.000 -2.012 -3.498 0.144
X41 O4 O O2 0.000 -3.580 -2.342 0.837
X41 P1 P P 0.000 -3.728 -3.283 2.134
X41 O3 O OP -0.666 -5.110 -3.111 2.728
X41 O2 O OP -0.666 -3.528 -4.728 1.734
X41 O1 O OP -0.666 -2.687 -2.895 3.161
X41 C3 C CH2 0.000 -3.044 -1.960 -1.913
X41 H5 H H 0.000 -2.827 -2.979 -2.241
X41 H6 H H 0.000 -2.920 -1.275 -2.754
X41 O5 O O2 -0.500 -4.454 -1.885 -1.409
X41 C4 C C 0.000 -5.448 -2.152 -2.120
X41 O6 O O -0.500 -5.289 -2.501 -3.311
X41 C5 C CH2 0.000 -6.836 -2.054 -1.541
X41 H7 H H 0.000 -7.019 -1.031 -1.206
X41 H8 H H 0.000 -6.927 -2.735 -0.693
X41 C6 C CH2 0.000 -7.861 -2.431 -2.613
X41 H9 H H 0.000 -7.677 -3.453 -2.949
X41 H10 H H 0.000 -7.770 -1.748 -3.460
X41 C7 C CH2 0.000 -9.271 -2.332 -2.025
X41 H11 H H 0.000 -9.454 -1.309 -1.688
X41 H12 H H 0.000 -9.361 -3.015 -1.178
X41 C8 C CH2 0.000 -10.297 -2.708 -3.096
X41 H13 H H 0.000 -10.112 -3.731 -3.433
X41 H14 H H 0.000 -10.205 -2.026 -3.943
X41 C9 C CH2 0.000 -11.707 -2.609 -2.510
X41 H15 H H 0.000 -11.889 -1.586 -2.173
X41 H16 H H 0.000 -11.796 -3.292 -1.662
X41 C10 C CH2 0.000 -12.733 -2.986 -3.580
X41 H17 H H 0.000 -12.548 -4.008 -3.916
X41 H18 H H 0.000 -12.641 -2.303 -4.427
X41 C11 C CH2 0.000 -14.142 -2.887 -2.993
X41 H19 H H 0.000 -14.324 -1.864 -2.657
X41 H20 H H 0.000 -14.232 -3.569 -2.145
X41 C12 C C1 0.000 -15.153 -3.258 -4.047
X41 H21 H H 0.000 -15.131 -2.773 -5.008
X41 C13 C C1 0.000 -16.057 -4.171 -3.795
X41 H22 H H 0.000 -16.700 -4.524 -4.583
X41 C14 C CH2 0.000 -16.198 -4.727 -2.402
X41 H23 H H 0.000 -15.545 -4.175 -1.722
X41 H24 H H 0.000 -15.914 -5.781 -2.401
X41 C15 C CH2 0.000 -17.651 -4.587 -1.941
X41 H25 H H 0.000 -18.302 -5.139 -2.622
X41 H26 H H 0.000 -17.933 -3.532 -1.944
X41 C16 C CH2 0.000 -17.793 -5.152 -0.526
X41 H27 H H 0.000 -17.140 -4.600 0.153
X41 H28 H H 0.000 -17.509 -6.206 -0.525
X41 C17 C CH3 0.000 -19.246 -5.012 -0.065
X41 H31 H H 0.000 -19.349 -5.402 0.915
X41 H30 H H 0.000 -19.524 -3.989 -0.066
X41 H29 H H 0.000 -19.882 -5.548 -0.723
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
X41 O8 n/a C18 START
X41 C18 O8 O7 .
X41 C19 C18 C20 .
X41 H32 C19 . .
X41 H33 C19 . .
X41 C20 C19 C21 .
X41 H34 C20 . .
X41 H35 C20 . .
X41 C21 C20 C22 .
X41 H36 C21 . .
X41 H37 C21 . .
X41 C22 C21 C23 .
X41 H38 C22 . .
X41 H39 C22 . .
X41 C23 C22 C24 .
X41 H40 C23 . .
X41 H41 C23 . .
X41 C24 C23 C25 .
X41 H42 C24 . .
X41 H43 C24 . .
X41 C25 C24 C26 .
X41 H44 C25 . .
X41 H45 C25 . .
X41 C26 C25 C27 .
X41 H46 C26 . .
X41 H47 C26 . .
X41 C27 C26 C28 .
X41 H48 C27 . .
X41 H49 C27 . .
X41 C28 C27 C29 .
X41 H50 C28 . .
X41 H51 C28 . .
X41 C29 C28 C30 .
X41 H52 C29 . .
X41 H53 C29 . .
X41 C30 C29 C31 .
X41 H54 C30 . .
X41 H55 C30 . .
X41 C31 C30 H56 .
X41 H58 C31 . .
X41 H57 C31 . .
X41 H56 C31 . .
X41 O7 C18 C2 .
X41 C2 O7 C3 .
X41 H4 C2 . .
X41 C1 C2 O4 .
X41 H2 C1 . .
X41 H3 C1 . .
X41 O4 C1 P1 .
X41 P1 O4 O1 .
X41 O3 P1 . .
X41 O2 P1 . .
X41 O1 P1 . .
X41 C3 C2 O5 .
X41 H5 C3 . .
X41 H6 C3 . .
X41 O5 C3 C4 .
X41 C4 O5 C5 .
X41 O6 C4 . .
X41 C5 C4 C6 .
X41 H7 C5 . .
X41 H8 C5 . .
X41 C6 C5 C7 .
X41 H9 C6 . .
X41 H10 C6 . .
X41 C7 C6 C8 .
X41 H11 C7 . .
X41 H12 C7 . .
X41 C8 C7 C9 .
X41 H13 C8 . .
X41 H14 C8 . .
X41 C9 C8 C10 .
X41 H15 C9 . .
X41 H16 C9 . .
X41 C10 C9 C11 .
X41 H17 C10 . .
X41 H18 C10 . .
X41 C11 C10 C12 .
X41 H19 C11 . .
X41 H20 C11 . .
X41 C12 C11 C13 .
X41 H21 C12 . .
X41 C13 C12 C14 .
X41 H22 C13 . .
X41 C14 C13 C15 .
X41 H23 C14 . .
X41 H24 C14 . .
X41 C15 C14 C16 .
X41 H25 C15 . .
X41 H26 C15 . .
X41 C16 C15 C17 .
X41 H27 C16 . .
X41 H28 C16 . .
X41 C17 C16 H29 .
X41 H31 C17 . .
X41 H30 C17 . .
X41 H29 C17 . 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
X41 O1 P1 deloc 1.510 0.020
X41 O2 P1 deloc 1.510 0.020
X41 O3 P1 deloc 1.510 0.020
X41 P1 O4 single 1.610 0.020
X41 O4 C1 single 1.426 0.020
X41 C1 C2 single 1.524 0.020
X41 H2 C1 single 1.092 0.020
X41 H3 C1 single 1.092 0.020
X41 C3 C2 single 1.524 0.020
X41 C2 O7 single 1.426 0.020
X41 H4 C2 single 1.099 0.020
X41 O5 C3 single 1.426 0.020
X41 H5 C3 single 1.092 0.020
X41 H6 C3 single 1.092 0.020
X41 C4 O5 deloc 1.454 0.020
X41 O6 C4 deloc 1.220 0.020
X41 C5 C4 single 1.510 0.020
X41 C6 C5 single 1.524 0.020
X41 H7 C5 single 1.092 0.020
X41 H8 C5 single 1.092 0.020
X41 C7 C6 single 1.524 0.020
X41 H9 C6 single 1.092 0.020
X41 H10 C6 single 1.092 0.020
X41 C8 C7 single 1.524 0.020
X41 H11 C7 single 1.092 0.020
X41 H12 C7 single 1.092 0.020
X41 C9 C8 single 1.524 0.020
X41 H13 C8 single 1.092 0.020
X41 H14 C8 single 1.092 0.020
X41 C10 C9 single 1.524 0.020
X41 H15 C9 single 1.092 0.020
X41 H16 C9 single 1.092 0.020
X41 C11 C10 single 1.524 0.020
X41 H17 C10 single 1.092 0.020
X41 H18 C10 single 1.092 0.020
X41 C12 C11 single 1.510 0.020
X41 H19 C11 single 1.092 0.020
X41 H20 C11 single 1.092 0.020
X41 C13 C12 double 1.330 0.020
X41 H21 C12 single 1.077 0.020
X41 C14 C13 single 1.510 0.020
X41 H22 C13 single 1.077 0.020
X41 C15 C14 single 1.524 0.020
X41 H23 C14 single 1.092 0.020
X41 H24 C14 single 1.092 0.020
X41 C16 C15 single 1.524 0.020
X41 H25 C15 single 1.092 0.020
X41 H26 C15 single 1.092 0.020
X41 C17 C16 single 1.513 0.020
X41 H27 C16 single 1.092 0.020
X41 H28 C16 single 1.092 0.020
X41 H29 C17 single 1.059 0.020
X41 H30 C17 single 1.059 0.020
X41 H31 C17 single 1.059 0.020
X41 O7 C18 deloc 1.454 0.020
X41 C18 O8 deloc 1.220 0.020
X41 C19 C18 single 1.510 0.020
X41 C20 C19 single 1.524 0.020
X41 H32 C19 single 1.092 0.020
X41 H33 C19 single 1.092 0.020
X41 C21 C20 single 1.524 0.020
X41 H34 C20 single 1.092 0.020
X41 H35 C20 single 1.092 0.020
X41 C22 C21 single 1.524 0.020
X41 H36 C21 single 1.092 0.020
X41 H37 C21 single 1.092 0.020
X41 C23 C22 single 1.524 0.020
X41 H38 C22 single 1.092 0.020
X41 H39 C22 single 1.092 0.020
X41 C24 C23 single 1.524 0.020
X41 H40 C23 single 1.092 0.020
X41 H41 C23 single 1.092 0.020
X41 C25 C24 single 1.524 0.020
X41 H42 C24 single 1.092 0.020
X41 H43 C24 single 1.092 0.020
X41 C26 C25 single 1.524 0.020
X41 H44 C25 single 1.092 0.020
X41 H45 C25 single 1.092 0.020
X41 C27 C26 single 1.524 0.020
X41 H46 C26 single 1.092 0.020
X41 H47 C26 single 1.092 0.020
X41 C28 C27 single 1.524 0.020
X41 H48 C27 single 1.092 0.020
X41 H49 C27 single 1.092 0.020
X41 C29 C28 single 1.524 0.020
X41 H50 C28 single 1.092 0.020
X41 H51 C28 single 1.092 0.020
X41 C30 C29 single 1.524 0.020
X41 H52 C29 single 1.092 0.020
X41 H53 C29 single 1.092 0.020
X41 C31 C30 single 1.513 0.020
X41 H54 C30 single 1.092 0.020
X41 H55 C30 single 1.092 0.020
X41 H56 C31 single 1.059 0.020
X41 H57 C31 single 1.059 0.020
X41 H58 C31 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
X41 O8 C18 C19 120.500 3.000
X41 O8 C18 O7 119.000 3.000
X41 C19 C18 O7 120.000 3.000
X41 C18 C19 H32 109.470 3.000
X41 C18 C19 H33 109.470 3.000
X41 C18 C19 C20 109.470 3.000
X41 H32 C19 H33 107.900 3.000
X41 H32 C19 C20 109.470 3.000
X41 H33 C19 C20 109.470 3.000
X41 C19 C20 H34 109.470 3.000
X41 C19 C20 H35 109.470 3.000
X41 C19 C20 C21 111.000 3.000
X41 H34 C20 H35 107.900 3.000
X41 H34 C20 C21 109.470 3.000
X41 H35 C20 C21 109.470 3.000
X41 C20 C21 H36 109.470 3.000
X41 C20 C21 H37 109.470 3.000
X41 C20 C21 C22 111.000 3.000
X41 H36 C21 H37 107.900 3.000
X41 H36 C21 C22 109.470 3.000
X41 H37 C21 C22 109.470 3.000
X41 C21 C22 H38 109.470 3.000
X41 C21 C22 H39 109.470 3.000
X41 C21 C22 C23 111.000 3.000
X41 H38 C22 H39 107.900 3.000
X41 H38 C22 C23 109.470 3.000
X41 H39 C22 C23 109.470 3.000
X41 C22 C23 H40 109.470 3.000
X41 C22 C23 H41 109.470 3.000
X41 C22 C23 C24 111.000 3.000
X41 H40 C23 H41 107.900 3.000
X41 H40 C23 C24 109.470 3.000
X41 H41 C23 C24 109.470 3.000
X41 C23 C24 H42 109.470 3.000
X41 C23 C24 H43 109.470 3.000
X41 C23 C24 C25 111.000 3.000
X41 H42 C24 H43 107.900 3.000
X41 H42 C24 C25 109.470 3.000
X41 H43 C24 C25 109.470 3.000
X41 C24 C25 H44 109.470 3.000
X41 C24 C25 H45 109.470 3.000
X41 C24 C25 C26 111.000 3.000
X41 H44 C25 H45 107.900 3.000
X41 H44 C25 C26 109.470 3.000
X41 H45 C25 C26 109.470 3.000
X41 C25 C26 H46 109.470 3.000
X41 C25 C26 H47 109.470 3.000
X41 C25 C26 C27 111.000 3.000
X41 H46 C26 H47 107.900 3.000
X41 H46 C26 C27 109.470 3.000
X41 H47 C26 C27 109.470 3.000
X41 C26 C27 H48 109.470 3.000
X41 C26 C27 H49 109.470 3.000
X41 C26 C27 C28 111.000 3.000
X41 H48 C27 H49 107.900 3.000
X41 H48 C27 C28 109.470 3.000
X41 H49 C27 C28 109.470 3.000
X41 C27 C28 H50 109.470 3.000
X41 C27 C28 H51 109.470 3.000
X41 C27 C28 C29 111.000 3.000
X41 H50 C28 H51 107.900 3.000
X41 H50 C28 C29 109.470 3.000
X41 H51 C28 C29 109.470 3.000
X41 C28 C29 H52 109.470 3.000
X41 C28 C29 H53 109.470 3.000
X41 C28 C29 C30 111.000 3.000
X41 H52 C29 H53 107.900 3.000
X41 H52 C29 C30 109.470 3.000
X41 H53 C29 C30 109.470 3.000
X41 C29 C30 H54 109.470 3.000
X41 C29 C30 H55 109.470 3.000
X41 C29 C30 C31 111.000 3.000
X41 H54 C30 H55 107.900 3.000
X41 H54 C30 C31 109.470 3.000
X41 H55 C30 C31 109.470 3.000
X41 C30 C31 H58 109.470 3.000
X41 C30 C31 H57 109.470 3.000
X41 C30 C31 H56 109.470 3.000
X41 H58 C31 H57 109.470 3.000
X41 H58 C31 H56 109.470 3.000
X41 H57 C31 H56 109.470 3.000
X41 C18 O7 C2 111.800 3.000
X41 O7 C2 H4 109.470 3.000
X41 O7 C2 C1 109.470 3.000
X41 O7 C2 C3 109.470 3.000
X41 H4 C2 C1 108.340 3.000
X41 H4 C2 C3 108.340 3.000
X41 C1 C2 C3 109.470 3.000
X41 C2 C1 H2 109.470 3.000
X41 C2 C1 H3 109.470 3.000
X41 C2 C1 O4 109.470 3.000
X41 H2 C1 H3 107.900 3.000
X41 H2 C1 O4 109.470 3.000
X41 H3 C1 O4 109.470 3.000
X41 C1 O4 P1 120.500 3.000
X41 O4 P1 O3 108.200 3.000
X41 O4 P1 O2 108.200 3.000
X41 O4 P1 O1 108.200 3.000
X41 O3 P1 O2 119.900 3.000
X41 O3 P1 O1 119.900 3.000
X41 O2 P1 O1 119.900 3.000
X41 C2 C3 H5 109.470 3.000
X41 C2 C3 H6 109.470 3.000
X41 C2 C3 O5 109.470 3.000
X41 H5 C3 H6 107.900 3.000
X41 H5 C3 O5 109.470 3.000
X41 H6 C3 O5 109.470 3.000
X41 C3 O5 C4 120.000 3.000
X41 O5 C4 O6 119.000 3.000
X41 O5 C4 C5 120.000 3.000
X41 O6 C4 C5 120.500 3.000
X41 C4 C5 H7 109.470 3.000
X41 C4 C5 H8 109.470 3.000
X41 C4 C5 C6 109.470 3.000
X41 H7 C5 H8 107.900 3.000
X41 H7 C5 C6 109.470 3.000
X41 H8 C5 C6 109.470 3.000
X41 C5 C6 H9 109.470 3.000
X41 C5 C6 H10 109.470 3.000
X41 C5 C6 C7 111.000 3.000
X41 H9 C6 H10 107.900 3.000
X41 H9 C6 C7 109.470 3.000
X41 H10 C6 C7 109.470 3.000
X41 C6 C7 H11 109.470 3.000
X41 C6 C7 H12 109.470 3.000
X41 C6 C7 C8 111.000 3.000
X41 H11 C7 H12 107.900 3.000
X41 H11 C7 C8 109.470 3.000
X41 H12 C7 C8 109.470 3.000
X41 C7 C8 H13 109.470 3.000
X41 C7 C8 H14 109.470 3.000
X41 C7 C8 C9 111.000 3.000
X41 H13 C8 H14 107.900 3.000
X41 H13 C8 C9 109.470 3.000
X41 H14 C8 C9 109.470 3.000
X41 C8 C9 H15 109.470 3.000
X41 C8 C9 H16 109.470 3.000
X41 C8 C9 C10 111.000 3.000
X41 H15 C9 H16 107.900 3.000
X41 H15 C9 C10 109.470 3.000
X41 H16 C9 C10 109.470 3.000
X41 C9 C10 H17 109.470 3.000
X41 C9 C10 H18 109.470 3.000
X41 C9 C10 C11 111.000 3.000
X41 H17 C10 H18 107.900 3.000
X41 H17 C10 C11 109.470 3.000
X41 H18 C10 C11 109.470 3.000
X41 C10 C11 H19 109.470 3.000
X41 C10 C11 H20 109.470 3.000
X41 C10 C11 C12 109.470 3.000
X41 H19 C11 H20 107.900 3.000
X41 H19 C11 C12 109.470 3.000
X41 H20 C11 C12 109.470 3.000
X41 C11 C12 H21 120.000 3.000
X41 C11 C12 C13 120.000 3.000
X41 H21 C12 C13 120.000 3.000
X41 C12 C13 H22 120.000 3.000
X41 C12 C13 C14 120.000 3.000
X41 H22 C13 C14 120.000 3.000
X41 C13 C14 H23 109.470 3.000
X41 C13 C14 H24 109.470 3.000
X41 C13 C14 C15 109.470 3.000
X41 H23 C14 H24 107.900 3.000
X41 H23 C14 C15 109.470 3.000
X41 H24 C14 C15 109.470 3.000
X41 C14 C15 H25 109.470 3.000
X41 C14 C15 H26 109.470 3.000
X41 C14 C15 C16 111.000 3.000
X41 H25 C15 H26 107.900 3.000
X41 H25 C15 C16 109.470 3.000
X41 H26 C15 C16 109.470 3.000
X41 C15 C16 H27 109.470 3.000
X41 C15 C16 H28 109.470 3.000
X41 C15 C16 C17 111.000 3.000
X41 H27 C16 H28 107.900 3.000
X41 H27 C16 C17 109.470 3.000
X41 H28 C16 C17 109.470 3.000
X41 C16 C17 H31 109.470 3.000
X41 C16 C17 H30 109.470 3.000
X41 C16 C17 H29 109.470 3.000
X41 H31 C17 H30 109.470 3.000
X41 H31 C17 H29 109.470 3.000
X41 H30 C17 H29 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
X41 var_1 O8 C18 C19 C20 0.043 20.000 3
X41 var_2 C18 C19 C20 C21 -179.997 20.000 3
X41 var_3 C19 C20 C21 C22 180.000 20.000 3
X41 var_4 C20 C21 C22 C23 179.965 20.000 3
X41 var_5 C21 C22 C23 C24 179.967 20.000 3
X41 var_6 C22 C23 C24 C25 180.000 20.000 3
X41 var_7 C23 C24 C25 C26 -179.963 20.000 3
X41 var_8 C24 C25 C26 C27 -179.961 20.000 3
X41 var_9 C25 C26 C27 C28 180.000 20.000 3
X41 var_10 C26 C27 C28 C29 179.961 20.000 3
X41 var_11 C27 C28 C29 C30 179.961 20.000 3
X41 var_12 C28 C29 C30 C31 180.000 20.000 3
X41 var_13 C29 C30 C31 H56 -179.981 20.000 3
X41 var_14 O8 C18 O7 C2 -0.050 20.000 1
X41 var_15 C18 O7 C2 C3 -149.426 20.000 1
X41 var_16 O7 C2 C1 O4 68.188 20.000 3
X41 var_17 C2 C1 O4 P1 -179.989 20.000 1
X41 var_18 C1 O4 P1 O1 54.988 20.000 1
X41 var_19 O7 C2 C3 O5 -66.574 20.000 3
X41 var_20 C2 C3 O5 C4 179.986 20.000 1
X41 var_21 C3 O5 C4 C5 179.995 20.000 1
X41 var_22 O5 C4 C5 C6 179.980 20.000 3
X41 var_23 C4 C5 C6 C7 179.950 20.000 3
X41 var_24 C5 C6 C7 C8 179.968 20.000 3
X41 var_25 C6 C7 C8 C9 -179.984 20.000 3
X41 var_26 C7 C8 C9 C10 -179.984 20.000 3
X41 var_27 C8 C9 C10 C11 180.000 20.000 3
X41 var_28 C9 C10 C11 C12 -179.988 20.000 3
X41 var_29 C10 C11 C12 C13 127.609 20.000 1
X41 CONST_1 C11 C12 C13 C14 7.580 0.000 0
X41 var_30 C12 C13 C14 C15 126.313 20.000 1
X41 var_31 C13 C14 C15 C16 -179.990 20.000 3
X41 var_32 C14 C15 C16 C17 180.000 20.000 3
X41 var_33 C15 C16 C17 H29 60.009 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
X41 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
X41 plan-1 C4 0.020
X41 plan-1 O5 0.020
X41 plan-1 O6 0.020
X41 plan-1 C5 0.020
X41 plan-2 C12 0.020
X41 plan-2 C11 0.020
X41 plan-2 C13 0.020
X41 plan-2 H21 0.020
X41 plan-2 C14 0.020
X41 plan-2 H22 0.020
X41 plan-3 C18 0.020
X41 plan-3 O7 0.020
X41 plan-3 O8 0.020
X41 plan-3 C19 0.020
# ------------------------------------------------------
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