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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
DL7 DL7 '(5beta,14beta,17alpha,25R)-3-oxochol' non-polymer 71 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DL7
#
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
DL7 O1 O O 0.000 0.000 0.000 0.000
DL7 C3 C C 0.000 -1.162 0.239 -0.223
DL7 C2 C CH2 0.000 -1.793 1.538 0.231
DL7 H2 H H 0.000 -2.060 2.149 -0.634
DL7 H2A H H 0.000 -1.099 2.091 0.867
DL7 C1 C CH2 0.000 -3.056 1.198 1.027
DL7 H1A H H 0.000 -3.568 2.123 1.301
DL7 H1 H H 0.000 -2.775 0.657 1.933
DL7 C4 C CH2 0.000 -2.033 -0.749 -0.963
DL7 H4 H H 0.000 -1.492 -1.688 -1.094
DL7 H4A H H 0.000 -2.296 -0.342 -1.942
DL7 C5 C CH1 0.000 -3.312 -1.002 -0.152
DL7 H5 H H 0.000 -3.073 -1.544 0.773
DL7 C6 C CH2 0.000 -4.258 -1.837 -1.024
DL7 H6 H H 0.000 -3.819 -2.823 -1.191
DL7 H6A H H 0.000 -4.401 -1.337 -1.984
DL7 C7 C C1 0.000 -5.582 -1.987 -0.334
DL7 H7 H H 0.000 -6.186 -2.850 -0.561
DL7 C10 C CT 0.000 -3.989 0.328 0.178
DL7 C19 C CH3 0.000 -4.300 1.053 -1.133
DL7 H19B H H 0.000 -3.403 1.206 -1.675
DL7 H19A H H 0.000 -4.966 0.466 -1.713
DL7 H19 H H 0.000 -4.748 1.989 -0.923
DL7 C9 C CH1 0.000 -5.281 0.110 0.948
DL7 H9 H H 0.000 -5.006 -0.030 2.003
DL7 C8 C C 0.000 -6.031 -1.124 0.522
DL7 C11 C CH2 0.000 -6.158 1.357 0.878
DL7 H11 H H 0.000 -6.296 1.621 -0.173
DL7 H11A H H 0.000 -5.640 2.170 1.391
DL7 C12 C CH2 0.000 -7.529 1.125 1.535
DL7 H12 H H 0.000 -8.155 2.015 1.434
DL7 H12A H H 0.000 -7.409 0.884 2.593
DL7 C13 C CT 0.000 -8.183 -0.036 0.823
DL7 C18 C CH3 0.000 -8.110 0.212 -0.685
DL7 H18B H H 0.000 -8.680 1.071 -0.932
DL7 H18A H H 0.000 -7.102 0.365 -0.971
DL7 H18 H H 0.000 -8.499 -0.628 -1.201
DL7 C14 C CH1 0.000 -7.375 -1.319 1.168
DL7 H14 H H 0.000 -7.278 -1.446 2.255
DL7 C15 C CH2 0.000 -8.269 -2.404 0.563
DL7 H15 H H 0.000 -8.072 -3.394 0.981
DL7 H15A H H 0.000 -8.198 -2.450 -0.526
DL7 C16 C CH2 0.000 -9.695 -1.941 0.972
DL7 H16A H H 0.000 -10.016 -2.430 1.894
DL7 H16 H H 0.000 -10.417 -2.151 0.180
DL7 C17 C CH1 0.000 -9.608 -0.410 1.200
DL7 H17 H H 0.000 -9.799 -0.170 2.255
DL7 C20 C CH1 0.000 -10.606 0.322 0.300
DL7 H20 H H 0.000 -10.394 0.082 -0.752
DL7 C21 C CH3 0.000 -10.477 1.831 0.515
DL7 H21B H H 0.000 -11.167 2.338 -0.109
DL7 H21A H H 0.000 -10.682 2.064 1.528
DL7 H21 H H 0.000 -9.493 2.141 0.275
DL7 C22 C CH2 0.000 -12.028 -0.124 0.647
DL7 H22 H H 0.000 -12.270 0.191 1.664
DL7 H22A H H 0.000 -12.094 -1.212 0.579
DL7 C23 C CH2 0.000 -13.015 0.510 -0.334
DL7 H23 H H 0.000 -12.771 0.194 -1.350
DL7 H23A H H 0.000 -12.946 1.598 -0.266
DL7 C24 C CH2 0.000 -14.437 0.065 0.013
DL7 H24 H H 0.000 -14.678 0.382 1.030
DL7 H24A H H 0.000 -14.503 -1.022 -0.054
DL7 C25 C CH1 0.000 -15.424 0.699 -0.968
DL7 H25 H H 0.000 -15.294 1.790 -0.965
DL7 C26 C CH3 0.000 -15.163 0.158 -2.376
DL7 H26B H H 0.000 -15.847 0.597 -3.056
DL7 H26A H H 0.000 -14.173 0.396 -2.669
DL7 H26 H H 0.000 -15.289 -0.894 -2.381
DL7 C27 C C 0.000 -16.832 0.361 -0.553
DL7 O3 O OC -0.500 -17.033 -0.343 0.461
DL7 O2 O OC -0.500 -17.801 0.787 -1.220
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
DL7 O1 n/a C3 START
DL7 C3 O1 C4 .
DL7 C2 C3 C1 .
DL7 H2 C2 . .
DL7 H2A C2 . .
DL7 C1 C2 H1 .
DL7 H1A C1 . .
DL7 H1 C1 . .
DL7 C4 C3 C5 .
DL7 H4 C4 . .
DL7 H4A C4 . .
DL7 C5 C4 C10 .
DL7 H5 C5 . .
DL7 C6 C5 C7 .
DL7 H6 C6 . .
DL7 H6A C6 . .
DL7 C7 C6 H7 .
DL7 H7 C7 . .
DL7 C10 C5 C9 .
DL7 C19 C10 H19 .
DL7 H19B C19 . .
DL7 H19A C19 . .
DL7 H19 C19 . .
DL7 C9 C10 C11 .
DL7 H9 C9 . .
DL7 C8 C9 . .
DL7 C11 C9 C12 .
DL7 H11 C11 . .
DL7 H11A C11 . .
DL7 C12 C11 C13 .
DL7 H12 C12 . .
DL7 H12A C12 . .
DL7 C13 C12 C17 .
DL7 C18 C13 H18 .
DL7 H18B C18 . .
DL7 H18A C18 . .
DL7 H18 C18 . .
DL7 C14 C13 C15 .
DL7 H14 C14 . .
DL7 C15 C14 C16 .
DL7 H15 C15 . .
DL7 H15A C15 . .
DL7 C16 C15 H16 .
DL7 H16A C16 . .
DL7 H16 C16 . .
DL7 C17 C13 C20 .
DL7 H17 C17 . .
DL7 C20 C17 C22 .
DL7 H20 C20 . .
DL7 C21 C20 H21 .
DL7 H21B C21 . .
DL7 H21A C21 . .
DL7 H21 C21 . .
DL7 C22 C20 C23 .
DL7 H22 C22 . .
DL7 H22A C22 . .
DL7 C23 C22 C24 .
DL7 H23 C23 . .
DL7 H23A C23 . .
DL7 C24 C23 C25 .
DL7 H24 C24 . .
DL7 H24A C24 . .
DL7 C25 C24 C27 .
DL7 H25 C25 . .
DL7 C26 C25 H26 .
DL7 H26B C26 . .
DL7 H26A C26 . .
DL7 H26 C26 . .
DL7 C27 C25 O2 .
DL7 O3 C27 . .
DL7 O2 C27 . END
DL7 C17 C16 . ADD
DL7 C14 C8 . ADD
DL7 C8 C7 . ADD
DL7 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
DL7 O3 C27 deloc 1.250 0.020
DL7 C27 C25 single 1.500 0.020
DL7 O2 C27 deloc 1.250 0.020
DL7 C25 C24 single 1.524 0.020
DL7 C26 C25 single 1.524 0.020
DL7 H25 C25 single 1.099 0.020
DL7 H26 C26 single 1.059 0.020
DL7 H26A C26 single 1.059 0.020
DL7 H26B C26 single 1.059 0.020
DL7 C24 C23 single 1.524 0.020
DL7 H24 C24 single 1.092 0.020
DL7 H24A C24 single 1.092 0.020
DL7 C23 C22 single 1.524 0.020
DL7 H23 C23 single 1.092 0.020
DL7 H23A C23 single 1.092 0.020
DL7 C22 C20 single 1.524 0.020
DL7 H22 C22 single 1.092 0.020
DL7 H22A C22 single 1.092 0.020
DL7 C20 C17 single 1.524 0.020
DL7 C21 C20 single 1.524 0.020
DL7 H20 C20 single 1.099 0.020
DL7 H21 C21 single 1.059 0.020
DL7 H21A C21 single 1.059 0.020
DL7 H21B C21 single 1.059 0.020
DL7 C17 C13 single 1.524 0.020
DL7 C17 C16 single 1.524 0.020
DL7 H17 C17 single 1.099 0.020
DL7 C16 C15 single 1.524 0.020
DL7 H16 C16 single 1.092 0.020
DL7 H16A C16 single 1.092 0.020
DL7 C15 C14 single 1.524 0.020
DL7 H15 C15 single 1.092 0.020
DL7 H15A C15 single 1.092 0.020
DL7 C14 C8 single 1.500 0.020
DL7 C14 C13 single 1.524 0.020
DL7 H14 C14 single 1.099 0.020
DL7 C8 C9 single 1.500 0.020
DL7 C8 C7 double 1.340 0.020
DL7 C7 C6 single 1.510 0.020
DL7 H7 C7 single 1.077 0.020
DL7 C6 C5 single 1.524 0.020
DL7 H6 C6 single 1.092 0.020
DL7 H6A C6 single 1.092 0.020
DL7 C13 C12 single 1.524 0.020
DL7 C18 C13 single 1.524 0.020
DL7 H18 C18 single 1.059 0.020
DL7 H18A C18 single 1.059 0.020
DL7 H18B C18 single 1.059 0.020
DL7 C12 C11 single 1.524 0.020
DL7 H12 C12 single 1.092 0.020
DL7 H12A C12 single 1.092 0.020
DL7 C11 C9 single 1.524 0.020
DL7 H11 C11 single 1.092 0.020
DL7 H11A C11 single 1.092 0.020
DL7 C9 C10 single 1.524 0.020
DL7 H9 C9 single 1.099 0.020
DL7 C10 C1 single 1.524 0.020
DL7 C10 C5 single 1.524 0.020
DL7 C19 C10 single 1.524 0.020
DL7 C1 C2 single 1.524 0.020
DL7 H1 C1 single 1.092 0.020
DL7 H1A C1 single 1.092 0.020
DL7 H19 C19 single 1.059 0.020
DL7 H19A C19 single 1.059 0.020
DL7 H19B C19 single 1.059 0.020
DL7 C5 C4 single 1.524 0.020
DL7 H5 C5 single 1.099 0.020
DL7 C4 C3 single 1.510 0.020
DL7 H4 C4 single 1.092 0.020
DL7 H4A C4 single 1.092 0.020
DL7 C3 O1 double 1.220 0.020
DL7 C2 C3 single 1.510 0.020
DL7 H2 C2 single 1.092 0.020
DL7 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
DL7 O1 C3 C2 120.500 3.000
DL7 O1 C3 C4 120.500 3.000
DL7 C2 C3 C4 120.000 3.000
DL7 C3 C2 H2 109.470 3.000
DL7 C3 C2 H2A 109.470 3.000
DL7 C3 C2 C1 109.470 3.000
DL7 H2 C2 H2A 107.900 3.000
DL7 H2 C2 C1 109.470 3.000
DL7 H2A C2 C1 109.470 3.000
DL7 C2 C1 H1A 109.470 3.000
DL7 C2 C1 H1 109.470 3.000
DL7 C2 C1 C10 111.000 3.000
DL7 H1A C1 H1 107.900 3.000
DL7 H1A C1 C10 109.470 3.000
DL7 H1 C1 C10 109.470 3.000
DL7 C3 C4 H4 109.470 3.000
DL7 C3 C4 H4A 109.470 3.000
DL7 C3 C4 C5 109.470 3.000
DL7 H4 C4 H4A 107.900 3.000
DL7 H4 C4 C5 109.470 3.000
DL7 H4A C4 C5 109.470 3.000
DL7 C4 C5 H5 108.340 3.000
DL7 C4 C5 C6 109.470 3.000
DL7 C4 C5 C10 111.000 3.000
DL7 H5 C5 C6 108.340 3.000
DL7 H5 C5 C10 108.340 3.000
DL7 C6 C5 C10 111.000 3.000
DL7 C5 C6 H6 109.470 3.000
DL7 C5 C6 H6A 109.470 3.000
DL7 C5 C6 C7 109.470 3.000
DL7 H6 C6 H6A 107.900 3.000
DL7 H6 C6 C7 109.470 3.000
DL7 H6A C6 C7 109.470 3.000
DL7 C6 C7 H7 120.000 3.000
DL7 C6 C7 C8 120.500 3.000
DL7 H7 C7 C8 120.000 3.000
DL7 C5 C10 C19 111.000 3.000
DL7 C5 C10 C9 111.000 3.000
DL7 C5 C10 C1 111.000 3.000
DL7 C19 C10 C9 111.000 3.000
DL7 C19 C10 C1 111.000 3.000
DL7 C9 C10 C1 111.000 3.000
DL7 C10 C19 H19B 109.470 3.000
DL7 C10 C19 H19A 109.470 3.000
DL7 C10 C19 H19 109.470 3.000
DL7 H19B C19 H19A 109.470 3.000
DL7 H19B C19 H19 109.470 3.000
DL7 H19A C19 H19 109.470 3.000
DL7 C10 C9 H9 108.340 3.000
DL7 C10 C9 C8 109.470 3.000
DL7 C10 C9 C11 111.000 3.000
DL7 H9 C9 C8 108.810 3.000
DL7 H9 C9 C11 108.340 3.000
DL7 C8 C9 C11 109.470 3.000
DL7 C9 C8 C14 120.000 3.000
DL7 C9 C8 C7 120.000 3.000
DL7 C14 C8 C7 120.000 3.000
DL7 C9 C11 H11 109.470 3.000
DL7 C9 C11 H11A 109.470 3.000
DL7 C9 C11 C12 111.000 3.000
DL7 H11 C11 H11A 107.900 3.000
DL7 H11 C11 C12 109.470 3.000
DL7 H11A C11 C12 109.470 3.000
DL7 C11 C12 H12 109.470 3.000
DL7 C11 C12 H12A 109.470 3.000
DL7 C11 C12 C13 111.000 3.000
DL7 H12 C12 H12A 107.900 3.000
DL7 H12 C12 C13 109.470 3.000
DL7 H12A C12 C13 109.470 3.000
DL7 C12 C13 C14 111.000 3.000
DL7 C12 C13 C18 111.000 3.000
DL7 C12 C13 C17 111.000 3.000
DL7 C14 C13 C18 111.000 3.000
DL7 C14 C13 C17 111.000 3.000
DL7 C18 C13 C17 111.000 3.000
DL7 C13 C14 H14 108.340 3.000
DL7 C13 C14 C15 111.000 3.000
DL7 C13 C14 C8 109.470 3.000
DL7 H14 C14 C15 108.340 3.000
DL7 H14 C14 C8 108.810 3.000
DL7 C15 C14 C8 109.470 3.000
DL7 C14 C15 H15 109.470 3.000
DL7 C14 C15 H15A 109.470 3.000
DL7 C14 C15 C16 111.000 3.000
DL7 H15 C15 H15A 107.900 3.000
DL7 H15 C15 C16 109.470 3.000
DL7 H15A C15 C16 109.470 3.000
DL7 C15 C16 H16A 109.470 3.000
DL7 C15 C16 H16 109.470 3.000
DL7 C15 C16 C17 111.000 3.000
DL7 H16A C16 H16 107.900 3.000
DL7 H16A C16 C17 109.470 3.000
DL7 H16 C16 C17 109.470 3.000
DL7 C13 C18 H18B 109.470 3.000
DL7 C13 C18 H18A 109.470 3.000
DL7 C13 C18 H18 109.470 3.000
DL7 H18B C18 H18A 109.470 3.000
DL7 H18B C18 H18 109.470 3.000
DL7 H18A C18 H18 109.470 3.000
DL7 C13 C17 H17 108.340 3.000
DL7 C13 C17 C20 111.000 3.000
DL7 C13 C17 C16 111.000 3.000
DL7 H17 C17 C20 108.340 3.000
DL7 H17 C17 C16 108.340 3.000
DL7 C20 C17 C16 111.000 3.000
DL7 C17 C20 H20 108.340 3.000
DL7 C17 C20 C21 111.000 3.000
DL7 C17 C20 C22 111.000 3.000
DL7 H20 C20 C21 108.340 3.000
DL7 H20 C20 C22 108.340 3.000
DL7 C21 C20 C22 111.000 3.000
DL7 C20 C21 H21B 109.470 3.000
DL7 C20 C21 H21A 109.470 3.000
DL7 C20 C21 H21 109.470 3.000
DL7 H21B C21 H21A 109.470 3.000
DL7 H21B C21 H21 109.470 3.000
DL7 H21A C21 H21 109.470 3.000
DL7 C20 C22 H22 109.470 3.000
DL7 C20 C22 H22A 109.470 3.000
DL7 C20 C22 C23 111.000 3.000
DL7 H22 C22 H22A 107.900 3.000
DL7 H22 C22 C23 109.470 3.000
DL7 H22A C22 C23 109.470 3.000
DL7 C22 C23 H23 109.470 3.000
DL7 C22 C23 H23A 109.470 3.000
DL7 C22 C23 C24 111.000 3.000
DL7 H23 C23 H23A 107.900 3.000
DL7 H23 C23 C24 109.470 3.000
DL7 H23A C23 C24 109.470 3.000
DL7 C23 C24 H24 109.470 3.000
DL7 C23 C24 H24A 109.470 3.000
DL7 C23 C24 C25 111.000 3.000
DL7 H24 C24 H24A 107.900 3.000
DL7 H24 C24 C25 109.470 3.000
DL7 H24A C24 C25 109.470 3.000
DL7 C24 C25 H25 108.340 3.000
DL7 C24 C25 C26 111.000 3.000
DL7 C24 C25 C27 109.470 3.000
DL7 H25 C25 C26 108.340 3.000
DL7 H25 C25 C27 108.810 3.000
DL7 C26 C25 C27 109.470 3.000
DL7 C25 C26 H26B 109.470 3.000
DL7 C25 C26 H26A 109.470 3.000
DL7 C25 C26 H26 109.470 3.000
DL7 H26B C26 H26A 109.470 3.000
DL7 H26B C26 H26 109.470 3.000
DL7 H26A C26 H26 109.470 3.000
DL7 C25 C27 O3 118.500 3.000
DL7 C25 C27 O2 118.500 3.000
DL7 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
DL7 var_1 O1 C3 C2 C1 -120.000 20.000 3
DL7 var_2 C3 C2 C1 C10 -60.000 20.000 3
DL7 var_3 O1 C3 C4 C5 120.000 20.000 3
DL7 var_4 C3 C4 C5 C10 60.000 20.000 3
DL7 var_5 C4 C5 C6 C7 180.000 20.000 3
DL7 var_6 C5 C6 C7 C8 30.000 20.000 1
DL7 var_7 C4 C5 C10 C9 180.000 20.000 1
DL7 var_8 C5 C10 C1 C2 60.000 20.000 1
DL7 var_9 C5 C10 C19 H19 -178.575 20.000 1
DL7 var_10 C5 C10 C9 C11 -150.000 20.000 1
DL7 var_11 C10 C9 C8 C14 180.000 20.000 3
DL7 var_12 C9 C8 C7 C6 0.000 20.000 1
DL7 var_13 C10 C9 C11 C12 180.000 20.000 3
DL7 var_14 C9 C11 C12 C13 -60.000 20.000 3
DL7 var_15 C11 C12 C13 C17 180.000 20.000 1
DL7 var_16 C12 C13 C14 C15 180.000 20.000 1
DL7 var_17 C13 C14 C8 C9 60.000 20.000 3
DL7 var_18 C13 C14 C15 C16 -30.000 20.000 3
DL7 var_19 C14 C15 C16 C17 30.000 20.000 3
DL7 var_20 C12 C13 C18 H18 175.730 20.000 1
DL7 var_21 C12 C13 C17 C20 90.000 20.000 1
DL7 var_22 C13 C17 C16 C15 0.000 20.000 3
DL7 var_23 C13 C17 C20 C22 177.049 20.000 3
DL7 var_24 C17 C20 C21 H21 59.935 20.000 3
DL7 var_25 C17 C20 C22 C23 -174.992 20.000 3
DL7 var_26 C20 C22 C23 C24 -179.969 20.000 3
DL7 var_27 C22 C23 C24 C25 -179.969 20.000 3
DL7 var_28 C23 C24 C25 C27 -174.999 20.000 3
DL7 var_29 C24 C25 C26 H26 60.014 20.000 3
DL7 var_30 C24 C25 C27 O2 179.722 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
DL7 chir_01 C25 C27 C26 C24 positiv
DL7 chir_02 C20 C22 C21 C17 negativ
DL7 chir_03 C17 C20 C16 C13 negativ
DL7 chir_04 C14 C15 C8 C13 negativ
DL7 chir_05 C13 C17 C14 C18 negativ
DL7 chir_06 C9 C8 C11 C10 positiv
DL7 chir_07 C10 C9 C1 C19 positiv
DL7 chir_08 C5 C6 C10 C4 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
DL7 plan-1 C27 0.020
DL7 plan-1 O3 0.020
DL7 plan-1 O2 0.020
DL7 plan-1 C25 0.020
DL7 plan-2 C8 0.020
DL7 plan-2 C14 0.020
DL7 plan-2 C7 0.020
DL7 plan-2 C9 0.020
DL7 plan-2 H7 0.020
DL7 plan-3 C7 0.020
DL7 plan-3 C8 0.020
DL7 plan-3 C6 0.020
DL7 plan-3 H7 0.020
DL7 plan-4 C3 0.020
DL7 plan-4 C4 0.020
DL7 plan-4 O1 0.020
DL7 plan-4 C2 0.020
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