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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
DL4 DL4 '(14beta,17alpha,25R)-3-oxocholest-4-' non-polymer 71 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DL4
#
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
DL4 O1 O O 0.000 0.000 0.000 0.000
DL4 C3 C C 0.000 -1.108 0.108 -0.482
DL4 C2 C CH2 0.000 -1.758 1.487 -0.751
DL4 H2 H H 0.000 -1.819 1.680 -1.824
DL4 H2A H H 0.000 -1.182 2.282 -0.272
DL4 C1 C CH2 0.000 -3.166 1.447 -0.158
DL4 H1A H H 0.000 -3.651 2.404 -0.361
DL4 H1 H H 0.000 -3.079 1.307 0.922
DL4 C4 C C1 0.000 -1.907 -1.066 -0.853
DL4 H4 H H 0.000 -1.423 -2.012 -1.030
DL4 C5 C C 0.000 -3.230 -0.962 -0.971
DL4 C6 C CH2 0.000 -4.002 -2.206 -1.374
DL4 H6 H H 0.000 -3.351 -3.081 -1.311
DL4 H6A H H 0.000 -4.368 -2.098 -2.397
DL4 C7 C CH2 0.000 -5.187 -2.380 -0.422
DL4 H7A H H 0.000 -4.819 -2.573 0.588
DL4 H7 H H 0.000 -5.799 -3.222 -0.752
DL4 C10 C CT 0.000 -3.993 0.322 -0.751
DL4 C19 C CH3 0.000 -4.513 0.782 -2.113
DL4 H19B H H 0.000 -3.695 0.972 -2.759
DL4 H19A H H 0.000 -5.125 0.026 -2.533
DL4 H19 H H 0.000 -5.080 1.669 -1.994
DL4 C9 C CH1 0.000 -5.204 0.057 0.152
DL4 H9 H H 0.000 -4.846 -0.227 1.152
DL4 C8 C CH1 0.000 -6.029 -1.102 -0.426
DL4 H8 H H 0.000 -6.344 -0.863 -1.452
DL4 C11 C CH2 0.000 -6.029 1.336 0.269
DL4 H11 H H 0.000 -6.271 1.680 -0.738
DL4 H11A H H 0.000 -5.421 2.090 0.774
DL4 C12 C CH2 0.000 -7.326 1.108 1.060
DL4 H12 H H 0.000 -7.928 2.018 1.082
DL4 H12A H H 0.000 -7.102 0.795 2.082
DL4 C13 C CT 0.000 -8.094 0.009 0.350
DL4 C18 C CH3 0.000 -8.292 0.376 -1.122
DL4 H18B H H 0.000 -8.871 1.261 -1.192
DL4 H18A H H 0.000 -7.348 0.537 -1.577
DL4 H18 H H 0.000 -8.793 -0.413 -1.620
DL4 C14 C CH1 0.000 -7.247 -1.286 0.460
DL4 H14 H H 0.000 -6.944 -1.462 1.502
DL4 C15 C CH2 0.000 -8.248 -2.353 0.004
DL4 H15 H H 0.000 -7.976 -3.355 0.342
DL4 H15A H H 0.000 -8.389 -2.361 -1.079
DL4 C16 C CH2 0.000 -9.566 -1.912 0.696
DL4 H16A H H 0.000 -9.706 -2.440 1.642
DL4 H16 H H 0.000 -10.427 -2.093 0.049
DL4 C17 C CH1 0.000 -9.431 -0.392 0.966
DL4 H17 H H 0.000 -9.427 -0.196 2.048
DL4 C20 C CH1 0.000 -10.574 0.369 0.293
DL4 H20 H H 0.000 -10.559 0.172 -0.788
DL4 C21 C CH3 0.000 -10.403 1.869 0.540
DL4 H21B H H 0.000 -9.479 2.192 0.136
DL4 H21A H H 0.000 -11.195 2.397 0.075
DL4 H21 H H 0.000 -10.417 2.060 1.582
DL4 C22 C CH2 0.000 -11.911 -0.095 0.878
DL4 H22 H H 0.000 -11.960 0.180 1.933
DL4 H22A H H 0.000 -11.992 -1.179 0.781
DL4 C23 C CH2 0.000 -13.059 0.574 0.120
DL4 H23 H H 0.000 -13.007 0.298 -0.935
DL4 H23A H H 0.000 -12.975 1.658 0.217
DL4 C24 C CH2 0.000 -14.395 0.110 0.706
DL4 H24 H H 0.000 -14.445 0.386 1.762
DL4 H24A H H 0.000 -14.477 -0.975 0.610
DL4 C25 C CH1 0.000 -15.543 0.779 -0.052
DL4 H25 H H 0.000 -15.410 1.869 -0.030
DL4 C26 C CH3 0.000 -15.547 0.294 -1.503
DL4 H26B H H 0.000 -14.627 0.546 -1.963
DL4 H26A H H 0.000 -15.676 -0.757 -1.525
DL4 H26 H H 0.000 -16.342 0.757 -2.029
DL4 C27 C C 0.000 -16.852 0.419 0.601
DL4 O3 O OC -0.500 -17.926 0.863 0.138
DL4 O2 O OC -0.500 -16.866 -0.325 1.607
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
DL4 O1 n/a C3 START
DL4 C3 O1 C4 .
DL4 C2 C3 C1 .
DL4 H2 C2 . .
DL4 H2A C2 . .
DL4 C1 C2 H1 .
DL4 H1A C1 . .
DL4 H1 C1 . .
DL4 C4 C3 C5 .
DL4 H4 C4 . .
DL4 C5 C4 C10 .
DL4 C6 C5 C7 .
DL4 H6 C6 . .
DL4 H6A C6 . .
DL4 C7 C6 H7 .
DL4 H7A C7 . .
DL4 H7 C7 . .
DL4 C10 C5 C9 .
DL4 C19 C10 H19 .
DL4 H19B C19 . .
DL4 H19A C19 . .
DL4 H19 C19 . .
DL4 C9 C10 C11 .
DL4 H9 C9 . .
DL4 C8 C9 H8 .
DL4 H8 C8 . .
DL4 C11 C9 C12 .
DL4 H11 C11 . .
DL4 H11A C11 . .
DL4 C12 C11 C13 .
DL4 H12 C12 . .
DL4 H12A C12 . .
DL4 C13 C12 C17 .
DL4 C18 C13 H18 .
DL4 H18B C18 . .
DL4 H18A C18 . .
DL4 H18 C18 . .
DL4 C14 C13 C15 .
DL4 H14 C14 . .
DL4 C15 C14 C16 .
DL4 H15 C15 . .
DL4 H15A C15 . .
DL4 C16 C15 H16 .
DL4 H16A C16 . .
DL4 H16 C16 . .
DL4 C17 C13 C20 .
DL4 H17 C17 . .
DL4 C20 C17 C22 .
DL4 H20 C20 . .
DL4 C21 C20 H21 .
DL4 H21B C21 . .
DL4 H21A C21 . .
DL4 H21 C21 . .
DL4 C22 C20 C23 .
DL4 H22 C22 . .
DL4 H22A C22 . .
DL4 C23 C22 C24 .
DL4 H23 C23 . .
DL4 H23A C23 . .
DL4 C24 C23 C25 .
DL4 H24 C24 . .
DL4 H24A C24 . .
DL4 C25 C24 C27 .
DL4 H25 C25 . .
DL4 C26 C25 H26 .
DL4 H26B C26 . .
DL4 H26A C26 . .
DL4 H26 C26 . .
DL4 C27 C25 O2 .
DL4 O3 C27 . .
DL4 O2 C27 . END
DL4 C17 C16 . ADD
DL4 C14 C8 . ADD
DL4 C8 C7 . ADD
DL4 C10 C1 . 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
DL4 O3 C27 deloc 1.250 0.020
DL4 O2 C27 deloc 1.250 0.020
DL4 C27 C25 single 1.500 0.020
DL4 C25 C24 single 1.524 0.020
DL4 C26 C25 single 1.524 0.020
DL4 H25 C25 single 1.099 0.020
DL4 H26 C26 single 1.059 0.020
DL4 H26A C26 single 1.059 0.020
DL4 H26B C26 single 1.059 0.020
DL4 C24 C23 single 1.524 0.020
DL4 H24 C24 single 1.092 0.020
DL4 H24A C24 single 1.092 0.020
DL4 C23 C22 single 1.524 0.020
DL4 H23 C23 single 1.092 0.020
DL4 H23A C23 single 1.092 0.020
DL4 C22 C20 single 1.524 0.020
DL4 H22 C22 single 1.092 0.020
DL4 H22A C22 single 1.092 0.020
DL4 C20 C17 single 1.524 0.020
DL4 C21 C20 single 1.524 0.020
DL4 H20 C20 single 1.099 0.020
DL4 H21 C21 single 1.059 0.020
DL4 H21A C21 single 1.059 0.020
DL4 H21B C21 single 1.059 0.020
DL4 C17 C13 single 1.524 0.020
DL4 C17 C16 single 1.524 0.020
DL4 H17 C17 single 1.099 0.020
DL4 C16 C15 single 1.524 0.020
DL4 H16 C16 single 1.092 0.020
DL4 H16A C16 single 1.092 0.020
DL4 C15 C14 single 1.524 0.020
DL4 H15 C15 single 1.092 0.020
DL4 H15A C15 single 1.092 0.020
DL4 C14 C8 single 1.524 0.020
DL4 C14 C13 single 1.524 0.020
DL4 H14 C14 single 1.099 0.020
DL4 C8 C9 single 1.524 0.020
DL4 C8 C7 single 1.524 0.020
DL4 H8 C8 single 1.099 0.020
DL4 C7 C6 single 1.524 0.020
DL4 H7 C7 single 1.092 0.020
DL4 H7A C7 single 1.092 0.020
DL4 C6 C5 single 1.510 0.020
DL4 H6 C6 single 1.092 0.020
DL4 H6A C6 single 1.092 0.020
DL4 C13 C12 single 1.524 0.020
DL4 C18 C13 single 1.524 0.020
DL4 H18 C18 single 1.059 0.020
DL4 H18A C18 single 1.059 0.020
DL4 H18B C18 single 1.059 0.020
DL4 C12 C11 single 1.524 0.020
DL4 H12 C12 single 1.092 0.020
DL4 H12A C12 single 1.092 0.020
DL4 C11 C9 single 1.524 0.020
DL4 H11 C11 single 1.092 0.020
DL4 H11A C11 single 1.092 0.020
DL4 C9 C10 single 1.524 0.020
DL4 H9 C9 single 1.099 0.020
DL4 C10 C1 single 1.524 0.020
DL4 C10 C5 single 1.507 0.020
DL4 C19 C10 single 1.524 0.020
DL4 C1 C2 single 1.524 0.020
DL4 H1 C1 single 1.092 0.020
DL4 H1A C1 single 1.092 0.020
DL4 H19 C19 single 1.059 0.020
DL4 H19A C19 single 1.059 0.020
DL4 H19B C19 single 1.059 0.020
DL4 C5 C4 double 1.340 0.020
DL4 C4 C3 single 1.475 0.020
DL4 H4 C4 single 1.077 0.020
DL4 C3 O1 double 1.220 0.020
DL4 C2 C3 single 1.510 0.020
DL4 H2 C2 single 1.092 0.020
DL4 H2A C2 single 1.092 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
DL4 O1 C3 C2 120.500 3.000
DL4 O1 C3 C4 120.500 3.000
DL4 C2 C3 C4 120.000 3.000
DL4 C3 C2 H2 109.470 3.000
DL4 C3 C2 H2A 109.470 3.000
DL4 C3 C2 C1 109.470 3.000
DL4 H2 C2 H2A 107.900 3.000
DL4 H2 C2 C1 109.470 3.000
DL4 H2A C2 C1 109.470 3.000
DL4 C2 C1 H1A 109.470 3.000
DL4 C2 C1 H1 109.470 3.000
DL4 C2 C1 C10 111.000 3.000
DL4 H1A C1 H1 107.900 3.000
DL4 H1A C1 C10 109.470 3.000
DL4 H1 C1 C10 109.470 3.000
DL4 C3 C4 H4 120.000 3.000
DL4 C3 C4 C5 120.000 3.000
DL4 H4 C4 C5 120.000 3.000
DL4 C4 C5 C6 120.000 3.000
DL4 C4 C5 C10 120.000 3.000
DL4 C6 C5 C10 120.000 3.000
DL4 C5 C6 H6 109.470 3.000
DL4 C5 C6 H6A 109.470 3.000
DL4 C5 C6 C7 109.470 3.000
DL4 H6 C6 H6A 107.900 3.000
DL4 H6 C6 C7 109.470 3.000
DL4 H6A C6 C7 109.470 3.000
DL4 C6 C7 H7A 109.470 3.000
DL4 C6 C7 H7 109.470 3.000
DL4 C6 C7 C8 111.000 3.000
DL4 H7A C7 H7 107.900 3.000
DL4 H7A C7 C8 109.470 3.000
DL4 H7 C7 C8 109.470 3.000
DL4 C5 C10 C19 109.470 3.000
DL4 C5 C10 C9 109.470 3.000
DL4 C5 C10 C1 109.470 3.000
DL4 C19 C10 C9 111.000 3.000
DL4 C19 C10 C1 111.000 3.000
DL4 C9 C10 C1 111.000 3.000
DL4 C10 C19 H19B 109.470 3.000
DL4 C10 C19 H19A 109.470 3.000
DL4 C10 C19 H19 109.470 3.000
DL4 H19B C19 H19A 109.470 3.000
DL4 H19B C19 H19 109.470 3.000
DL4 H19A C19 H19 109.470 3.000
DL4 C10 C9 H9 108.340 3.000
DL4 C10 C9 C8 111.000 3.000
DL4 C10 C9 C11 111.000 3.000
DL4 H9 C9 C8 108.340 3.000
DL4 H9 C9 C11 108.340 3.000
DL4 C8 C9 C11 111.000 3.000
DL4 C9 C8 H8 108.340 3.000
DL4 C9 C8 C14 111.000 3.000
DL4 C9 C8 C7 111.000 3.000
DL4 C14 C8 C7 111.000 3.000
DL4 H8 C8 C14 108.340 3.000
DL4 H8 C8 C7 108.340 3.000
DL4 C9 C11 H11 109.470 3.000
DL4 C9 C11 H11A 109.470 3.000
DL4 C9 C11 C12 111.000 3.000
DL4 H11 C11 H11A 107.900 3.000
DL4 H11 C11 C12 109.470 3.000
DL4 H11A C11 C12 109.470 3.000
DL4 C11 C12 H12 109.470 3.000
DL4 C11 C12 H12A 109.470 3.000
DL4 C11 C12 C13 111.000 3.000
DL4 H12 C12 H12A 107.900 3.000
DL4 H12 C12 C13 109.470 3.000
DL4 H12A C12 C13 109.470 3.000
DL4 C12 C13 C14 111.000 3.000
DL4 C12 C13 C18 111.000 3.000
DL4 C12 C13 C17 111.000 3.000
DL4 C14 C13 C18 111.000 3.000
DL4 C14 C13 C17 111.000 3.000
DL4 C18 C13 C17 111.000 3.000
DL4 C13 C14 H14 108.340 3.000
DL4 C13 C14 C15 111.000 3.000
DL4 C13 C14 C8 111.000 3.000
DL4 H14 C14 C15 108.340 3.000
DL4 H14 C14 C8 108.340 3.000
DL4 C15 C14 C8 111.000 3.000
DL4 C14 C15 H15 109.470 3.000
DL4 C14 C15 H15A 109.470 3.000
DL4 C14 C15 C16 111.000 3.000
DL4 H15 C15 H15A 107.900 3.000
DL4 H15 C15 C16 109.470 3.000
DL4 H15A C15 C16 109.470 3.000
DL4 C15 C16 H16A 109.470 3.000
DL4 C15 C16 H16 109.470 3.000
DL4 C15 C16 C17 111.000 3.000
DL4 H16A C16 H16 107.900 3.000
DL4 H16A C16 C17 109.470 3.000
DL4 H16 C16 C17 109.470 3.000
DL4 C13 C18 H18B 109.470 3.000
DL4 C13 C18 H18A 109.470 3.000
DL4 C13 C18 H18 109.470 3.000
DL4 H18B C18 H18A 109.470 3.000
DL4 H18B C18 H18 109.470 3.000
DL4 H18A C18 H18 109.470 3.000
DL4 C13 C17 H17 108.340 3.000
DL4 C13 C17 C20 111.000 3.000
DL4 C13 C17 C16 111.000 3.000
DL4 H17 C17 C20 108.340 3.000
DL4 H17 C17 C16 108.340 3.000
DL4 C20 C17 C16 111.000 3.000
DL4 C17 C20 H20 108.340 3.000
DL4 C17 C20 C21 111.000 3.000
DL4 C17 C20 C22 111.000 3.000
DL4 H20 C20 C21 108.340 3.000
DL4 H20 C20 C22 108.340 3.000
DL4 C21 C20 C22 111.000 3.000
DL4 C20 C21 H21B 109.470 3.000
DL4 C20 C21 H21A 109.470 3.000
DL4 C20 C21 H21 109.470 3.000
DL4 H21B C21 H21A 109.470 3.000
DL4 H21B C21 H21 109.470 3.000
DL4 H21A C21 H21 109.470 3.000
DL4 C20 C22 H22 109.470 3.000
DL4 C20 C22 H22A 109.470 3.000
DL4 C20 C22 C23 111.000 3.000
DL4 H22 C22 H22A 107.900 3.000
DL4 H22 C22 C23 109.470 3.000
DL4 H22A C22 C23 109.470 3.000
DL4 C22 C23 H23 109.470 3.000
DL4 C22 C23 H23A 109.470 3.000
DL4 C22 C23 C24 111.000 3.000
DL4 H23 C23 H23A 107.900 3.000
DL4 H23 C23 C24 109.470 3.000
DL4 H23A C23 C24 109.470 3.000
DL4 C23 C24 H24 109.470 3.000
DL4 C23 C24 H24A 109.470 3.000
DL4 C23 C24 C25 111.000 3.000
DL4 H24 C24 H24A 107.900 3.000
DL4 H24 C24 C25 109.470 3.000
DL4 H24A C24 C25 109.470 3.000
DL4 C24 C25 H25 108.340 3.000
DL4 C24 C25 C26 111.000 3.000
DL4 C24 C25 C27 109.470 3.000
DL4 H25 C25 C26 108.340 3.000
DL4 H25 C25 C27 108.810 3.000
DL4 C26 C25 C27 109.470 3.000
DL4 C25 C26 H26B 109.470 3.000
DL4 C25 C26 H26A 109.470 3.000
DL4 C25 C26 H26 109.470 3.000
DL4 H26B C26 H26A 109.470 3.000
DL4 H26B C26 H26 109.470 3.000
DL4 H26A C26 H26 109.470 3.000
DL4 C25 C27 O3 118.500 3.000
DL4 C25 C27 O2 118.500 3.000
DL4 O3 C27 O2 123.000 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
DL4 var_1 O1 C3 C2 C1 -120.000 20.000 3
DL4 var_2 C3 C2 C1 C10 -60.000 20.000 3
DL4 var_3 O1 C3 C4 C5 150.000 20.000 1
DL4 var_4 C3 C4 C5 C10 0.000 20.000 1
DL4 var_5 C4 C5 C6 C7 120.000 20.000 3
DL4 var_6 C5 C6 C7 C8 60.000 20.000 3
DL4 var_7 C4 C5 C10 C9 -120.000 20.000 1
DL4 var_8 C5 C10 C1 C2 30.000 20.000 1
DL4 var_9 C5 C10 C19 H19 178.343 20.000 1
DL4 var_10 C5 C10 C9 C11 180.000 20.000 1
DL4 var_11 C10 C9 C8 C14 180.000 20.000 3
DL4 var_12 C9 C8 C7 C6 -60.000 20.000 3
DL4 var_13 C10 C9 C11 C12 180.000 20.000 3
DL4 var_14 C9 C11 C12 C13 -60.000 20.000 3
DL4 var_15 C11 C12 C13 C17 180.000 20.000 1
DL4 var_16 C12 C13 C14 C15 180.000 20.000 1
DL4 var_17 C13 C14 C8 C9 60.000 20.000 3
DL4 var_18 C13 C14 C15 C16 -30.000 20.000 3
DL4 var_19 C14 C15 C16 C17 30.000 20.000 3
DL4 var_20 C12 C13 C18 H18 177.648 20.000 1
DL4 var_21 C12 C13 C17 C20 90.000 20.000 1
DL4 var_22 C13 C17 C16 C15 0.000 20.000 3
DL4 var_23 C13 C17 C20 C22 177.328 20.000 3
DL4 var_24 C17 C20 C21 H21 -59.965 20.000 3
DL4 var_25 C17 C20 C22 C23 -175.015 20.000 3
DL4 var_26 C20 C22 C23 C24 -179.974 20.000 3
DL4 var_27 C22 C23 C24 C25 -179.974 20.000 3
DL4 var_28 C23 C24 C25 C27 -175.014 20.000 3
DL4 var_29 C24 C25 C26 H26 -179.990 20.000 3
DL4 var_30 C24 C25 C27 O2 -0.039 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
DL4 chir_01 C25 C27 C26 C24 positiv
DL4 chir_02 C20 C22 C21 C17 negativ
DL4 chir_03 C17 C20 C16 C13 negativ
DL4 chir_04 C14 C15 C8 C13 negativ
DL4 chir_05 C8 C14 C7 C9 positiv
DL4 chir_06 C13 C17 C14 C18 negativ
DL4 chir_07 C9 C8 C11 C10 positiv
DL4 chir_08 C10 C9 C1 C19 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
DL4 plan-1 C27 0.020
DL4 plan-1 O3 0.020
DL4 plan-1 O2 0.020
DL4 plan-1 C25 0.020
DL4 plan-2 C5 0.020
DL4 plan-2 C6 0.020
DL4 plan-2 C10 0.020
DL4 plan-2 C4 0.020
DL4 plan-2 H4 0.020
DL4 plan-3 C4 0.020
DL4 plan-3 C5 0.020
DL4 plan-3 C3 0.020
DL4 plan-3 H4 0.020
DL4 plan-4 C3 0.020
DL4 plan-4 C4 0.020
DL4 plan-4 O1 0.020
DL4 plan-4 C2 0.020
DL4 plan-4 H4 0.020
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