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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
3EV 3EV '(1S,3S,5Z,7E,14beta,17alpha)-9,10-se' non-polymer 74 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3EV
#
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
3EV O3 O OH1 0.000 0.000 0.000 0.000
3EV HO3 H H 0.000 0.278 0.685 -0.623
3EV C25 C CT 0.000 -0.545 -1.107 -0.721
3EV C26 C CH3 0.000 0.519 -1.675 -1.663
3EV H26B H H 0.000 0.117 -2.495 -2.198
3EV H26A H H 0.000 0.825 -0.925 -2.345
3EV H26 H H 0.000 1.355 -1.999 -1.098
3EV C27 C CH3 0.000 -0.985 -2.191 0.264
3EV H27B H H 0.000 -1.388 -3.012 -0.270
3EV H27A H H 0.000 -0.150 -2.515 0.830
3EV H27 H H 0.000 -1.721 -1.798 0.916
3EV C24 C CH2 0.000 -1.750 -0.639 -1.538
3EV H24 H H 0.000 -2.165 -1.485 -2.090
3EV H24A H H 0.000 -1.434 0.134 -2.242
3EV C23 C CH2 0.000 -2.814 -0.070 -0.597
3EV H23 H H 0.000 -2.397 0.775 -0.045
3EV H23A H H 0.000 -3.127 -0.844 0.107
3EV C22 C CH2 0.000 -4.021 0.397 -1.414
3EV H22 H H 0.000 -4.437 -0.448 -1.966
3EV H22A H H 0.000 -3.706 1.171 -2.118
3EV C20 C CH1 0.000 -5.084 0.965 -0.472
3EV H20 H H 0.000 -5.336 0.216 0.292
3EV C21 C CH3 0.000 -4.543 2.224 0.208
3EV H21B H H 0.000 -5.254 2.582 0.908
3EV H21A H H 0.000 -3.639 1.996 0.710
3EV H21 H H 0.000 -4.362 2.971 -0.521
3EV C17 C CH1 0.000 -6.338 1.318 -1.274
3EV H17 H H 0.000 -6.119 2.110 -2.003
3EV C13 C CT 0.000 -7.458 1.750 -0.340
3EV C18 C CH3 0.000 -7.338 0.967 0.969
3EV H18B H H 0.000 -7.129 -0.050 0.756
3EV H18A H H 0.000 -6.554 1.373 1.554
3EV H18 H H 0.000 -8.249 1.033 1.507
3EV C12 C CH2 0.000 -7.606 3.221 -0.029
3EV H12 H H 0.000 -7.871 3.775 -0.932
3EV H12A H H 0.000 -6.675 3.618 0.380
3EV C11 C CH2 0.000 -8.729 3.365 1.012
3EV H11 H H 0.000 -8.848 4.426 1.241
3EV H11A H H 0.000 -8.429 2.830 1.915
3EV C9 C CH2 0.000 -10.053 2.801 0.500
3EV H9A H H 0.000 -10.448 3.471 -0.266
3EV H9 H H 0.000 -10.757 2.747 1.332
3EV C16 C CH2 0.000 -6.875 0.060 -1.986
3EV H16 H H 0.000 -6.292 -0.822 -1.713
3EV H16A H H 0.000 -6.854 0.187 -3.070
3EV C15 C CH2 0.000 -8.345 -0.121 -1.512
3EV H15 H H 0.000 -8.432 -0.797 -0.659
3EV H15A H H 0.000 -9.007 -0.459 -2.312
3EV C14 C CH1 0.000 -8.738 1.295 -1.086
3EV H14 H H 0.000 -8.927 1.930 -1.963
3EV C8 C C 0.000 -9.855 1.413 -0.091
3EV C7 C C1 0.000 -10.615 0.375 0.255
3EV H7 H H 0.000 -10.441 -0.592 -0.187
3EV C6 C C1 0.000 -11.688 0.547 1.238
3EV H6 H H 0.000 -11.862 1.513 1.681
3EV C5 C C 0.000 -12.458 -0.504 1.588
3EV C4 C CH2 0.000 -13.577 -0.366 2.601
3EV H4 H H 0.000 -13.793 0.690 2.778
3EV H4A H H 0.000 -13.290 -0.840 3.542
3EV C3 C CH1 0.000 -14.823 -1.057 2.039
3EV H3 H H 0.000 -15.135 -0.551 1.115
3EV O2 O OH1 0.000 -15.879 -0.985 2.999
3EV HO2 H H 0.000 -16.077 -0.059 3.191
3EV C2 C CH2 0.000 -14.511 -2.523 1.736
3EV H2A H H 0.000 -15.431 -3.034 1.445
3EV H2 H H 0.000 -14.100 -2.996 2.630
3EV C10 C C 0.000 -12.250 -1.844 1.004
3EV C19 C C2 0.000 -11.029 -2.356 0.844
3EV H19A H H 0.000 -10.158 -1.791 1.144
3EV H19 H H 0.000 -10.902 -3.339 0.415
3EV C1 C CH1 0.000 -13.492 -2.611 0.596
3EV H1 H H 0.000 -13.917 -2.169 -0.316
3EV O1 O OH1 0.000 -13.156 -3.979 0.355
3EV HO1 H H 0.000 -12.513 -4.030 -0.365
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
3EV O3 n/a C25 START
3EV HO3 O3 . .
3EV C25 O3 C24 .
3EV C26 C25 H26 .
3EV H26B C26 . .
3EV H26A C26 . .
3EV H26 C26 . .
3EV C27 C25 H27 .
3EV H27B C27 . .
3EV H27A C27 . .
3EV H27 C27 . .
3EV C24 C25 C23 .
3EV H24 C24 . .
3EV H24A C24 . .
3EV C23 C24 C22 .
3EV H23 C23 . .
3EV H23A C23 . .
3EV C22 C23 C20 .
3EV H22 C22 . .
3EV H22A C22 . .
3EV C20 C22 C17 .
3EV H20 C20 . .
3EV C21 C20 H21 .
3EV H21B C21 . .
3EV H21A C21 . .
3EV H21 C21 . .
3EV C17 C20 C16 .
3EV H17 C17 . .
3EV C13 C17 C12 .
3EV C18 C13 H18 .
3EV H18B C18 . .
3EV H18A C18 . .
3EV H18 C18 . .
3EV C12 C13 C11 .
3EV H12 C12 . .
3EV H12A C12 . .
3EV C11 C12 C9 .
3EV H11 C11 . .
3EV H11A C11 . .
3EV C9 C11 H9 .
3EV H9A C9 . .
3EV H9 C9 . .
3EV C16 C17 C15 .
3EV H16 C16 . .
3EV H16A C16 . .
3EV C15 C16 C14 .
3EV H15 C15 . .
3EV H15A C15 . .
3EV C14 C15 C8 .
3EV H14 C14 . .
3EV C8 C14 C7 .
3EV C7 C8 C6 .
3EV H7 C7 . .
3EV C6 C7 C5 .
3EV H6 C6 . .
3EV C5 C6 C10 .
3EV C4 C5 C3 .
3EV H4 C4 . .
3EV H4A C4 . .
3EV C3 C4 C2 .
3EV H3 C3 . .
3EV O2 C3 HO2 .
3EV HO2 O2 . .
3EV C2 C3 H2 .
3EV H2A C2 . .
3EV H2 C2 . .
3EV C10 C5 C1 .
3EV C19 C10 H19 .
3EV H19A C19 . .
3EV H19 C19 . .
3EV C1 C10 O1 .
3EV H1 C1 . .
3EV O1 C1 HO1 .
3EV HO1 O1 . END
3EV C1 C2 . ADD
3EV C8 C9 . ADD
3EV C13 C14 . 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
3EV O1 C1 single 1.432 0.020
3EV C1 C2 single 1.524 0.020
3EV C1 C10 single 1.500 0.020
3EV C2 C3 single 1.524 0.020
3EV O2 C3 single 1.432 0.020
3EV C3 C4 single 1.524 0.020
3EV C25 O3 single 1.432 0.020
3EV C4 C5 single 1.510 0.020
3EV C5 C6 double 1.340 0.020
3EV C10 C5 single 1.460 0.020
3EV C6 C7 single 1.460 0.020
3EV C7 C8 double 1.340 0.020
3EV C8 C9 single 1.510 0.020
3EV C8 C14 single 1.500 0.020
3EV C9 C11 single 1.524 0.020
3EV C19 C10 double 1.320 0.020
3EV C11 C12 single 1.524 0.020
3EV C12 C13 single 1.524 0.020
3EV C13 C14 single 1.524 0.020
3EV C13 C17 single 1.524 0.020
3EV C18 C13 single 1.524 0.020
3EV C14 C15 single 1.524 0.020
3EV C15 C16 single 1.524 0.020
3EV C16 C17 single 1.524 0.020
3EV C17 C20 single 1.524 0.020
3EV C21 C20 single 1.524 0.020
3EV C20 C22 single 1.524 0.020
3EV C22 C23 single 1.524 0.020
3EV C23 C24 single 1.524 0.020
3EV C24 C25 single 1.524 0.020
3EV C26 C25 single 1.524 0.020
3EV C27 C25 single 1.524 0.020
3EV H1 C1 single 1.099 0.020
3EV HO1 O1 single 0.967 0.020
3EV H2 C2 single 1.092 0.020
3EV H2A C2 single 1.092 0.020
3EV HO2 O2 single 0.967 0.020
3EV H3 C3 single 1.099 0.020
3EV HO3 O3 single 0.967 0.020
3EV H4 C4 single 1.092 0.020
3EV H4A C4 single 1.092 0.020
3EV H6 C6 single 1.077 0.020
3EV H7 C7 single 1.077 0.020
3EV H9 C9 single 1.092 0.020
3EV H9A C9 single 1.092 0.020
3EV H11 C11 single 1.092 0.020
3EV H11A C11 single 1.092 0.020
3EV H12 C12 single 1.092 0.020
3EV H12A C12 single 1.092 0.020
3EV H14 C14 single 1.099 0.020
3EV H15 C15 single 1.092 0.020
3EV H15A C15 single 1.092 0.020
3EV H16 C16 single 1.092 0.020
3EV H16A C16 single 1.092 0.020
3EV H17 C17 single 1.099 0.020
3EV H18 C18 single 1.059 0.020
3EV H18A C18 single 1.059 0.020
3EV H18B C18 single 1.059 0.020
3EV H19 C19 single 1.077 0.020
3EV H19A C19 single 1.077 0.020
3EV H20 C20 single 1.099 0.020
3EV H21 C21 single 1.059 0.020
3EV H21A C21 single 1.059 0.020
3EV H21B C21 single 1.059 0.020
3EV H22 C22 single 1.092 0.020
3EV H22A C22 single 1.092 0.020
3EV H23 C23 single 1.092 0.020
3EV H23A C23 single 1.092 0.020
3EV H24 C24 single 1.092 0.020
3EV H24A C24 single 1.092 0.020
3EV H26 C26 single 1.059 0.020
3EV H26A C26 single 1.059 0.020
3EV H26B C26 single 1.059 0.020
3EV H27 C27 single 1.059 0.020
3EV H27A C27 single 1.059 0.020
3EV H27B C27 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
3EV HO3 O3 C25 109.470 3.000
3EV O3 C25 C26 109.470 3.000
3EV O3 C25 C27 109.470 3.000
3EV O3 C25 C24 109.470 3.000
3EV C26 C25 C27 111.000 3.000
3EV C26 C25 C24 111.000 3.000
3EV C27 C25 C24 111.000 3.000
3EV C25 C26 H26B 109.470 3.000
3EV C25 C26 H26A 109.470 3.000
3EV C25 C26 H26 109.470 3.000
3EV H26B C26 H26A 109.470 3.000
3EV H26B C26 H26 109.470 3.000
3EV H26A C26 H26 109.470 3.000
3EV C25 C27 H27B 109.470 3.000
3EV C25 C27 H27A 109.470 3.000
3EV C25 C27 H27 109.470 3.000
3EV H27B C27 H27A 109.470 3.000
3EV H27B C27 H27 109.470 3.000
3EV H27A C27 H27 109.470 3.000
3EV C25 C24 H24 109.470 3.000
3EV C25 C24 H24A 109.470 3.000
3EV C25 C24 C23 111.000 3.000
3EV H24 C24 H24A 107.900 3.000
3EV H24 C24 C23 109.470 3.000
3EV H24A C24 C23 109.470 3.000
3EV C24 C23 H23 109.470 3.000
3EV C24 C23 H23A 109.470 3.000
3EV C24 C23 C22 111.000 3.000
3EV H23 C23 H23A 107.900 3.000
3EV H23 C23 C22 109.470 3.000
3EV H23A C23 C22 109.470 3.000
3EV C23 C22 H22 109.470 3.000
3EV C23 C22 H22A 109.470 3.000
3EV C23 C22 C20 111.000 3.000
3EV H22 C22 H22A 107.900 3.000
3EV H22 C22 C20 109.470 3.000
3EV H22A C22 C20 109.470 3.000
3EV C22 C20 H20 108.340 3.000
3EV C22 C20 C21 111.000 3.000
3EV C22 C20 C17 111.000 3.000
3EV H20 C20 C21 108.340 3.000
3EV H20 C20 C17 108.340 3.000
3EV C21 C20 C17 111.000 3.000
3EV C20 C21 H21B 109.470 3.000
3EV C20 C21 H21A 109.470 3.000
3EV C20 C21 H21 109.470 3.000
3EV H21B C21 H21A 109.470 3.000
3EV H21B C21 H21 109.470 3.000
3EV H21A C21 H21 109.470 3.000
3EV C20 C17 H17 108.340 3.000
3EV C20 C17 C13 111.000 3.000
3EV C20 C17 C16 111.000 3.000
3EV H17 C17 C13 108.340 3.000
3EV H17 C17 C16 108.340 3.000
3EV C13 C17 C16 111.000 3.000
3EV C17 C13 C18 111.000 3.000
3EV C17 C13 C12 111.000 3.000
3EV C17 C13 C14 111.000 3.000
3EV C18 C13 C12 111.000 3.000
3EV C18 C13 C14 111.000 3.000
3EV C12 C13 C14 111.000 3.000
3EV C13 C18 H18B 109.470 3.000
3EV C13 C18 H18A 109.470 3.000
3EV C13 C18 H18 109.470 3.000
3EV H18B C18 H18A 109.470 3.000
3EV H18B C18 H18 109.470 3.000
3EV H18A C18 H18 109.470 3.000
3EV C13 C12 H12 109.470 3.000
3EV C13 C12 H12A 109.470 3.000
3EV C13 C12 C11 111.000 3.000
3EV H12 C12 H12A 107.900 3.000
3EV H12 C12 C11 109.470 3.000
3EV H12A C12 C11 109.470 3.000
3EV C12 C11 H11 109.470 3.000
3EV C12 C11 H11A 109.470 3.000
3EV C12 C11 C9 111.000 3.000
3EV H11 C11 H11A 107.900 3.000
3EV H11 C11 C9 109.470 3.000
3EV H11A C11 C9 109.470 3.000
3EV C11 C9 H9A 109.470 3.000
3EV C11 C9 H9 109.470 3.000
3EV C11 C9 C8 109.470 3.000
3EV H9A C9 H9 107.900 3.000
3EV H9A C9 C8 109.470 3.000
3EV H9 C9 C8 109.470 3.000
3EV C17 C16 H16 109.470 3.000
3EV C17 C16 H16A 109.470 3.000
3EV C17 C16 C15 111.000 3.000
3EV H16 C16 H16A 107.900 3.000
3EV H16 C16 C15 109.470 3.000
3EV H16A C16 C15 109.470 3.000
3EV C16 C15 H15 109.470 3.000
3EV C16 C15 H15A 109.470 3.000
3EV C16 C15 C14 111.000 3.000
3EV H15 C15 H15A 107.900 3.000
3EV H15 C15 C14 109.470 3.000
3EV H15A C15 C14 109.470 3.000
3EV C15 C14 H14 108.340 3.000
3EV C15 C14 C8 109.470 3.000
3EV C15 C14 C13 111.000 3.000
3EV H14 C14 C8 108.810 3.000
3EV H14 C14 C13 108.340 3.000
3EV C8 C14 C13 109.470 3.000
3EV C14 C8 C7 120.000 3.000
3EV C14 C8 C9 120.000 3.000
3EV C7 C8 C9 120.000 3.000
3EV C8 C7 H7 120.000 3.000
3EV C8 C7 C6 120.000 3.000
3EV H7 C7 C6 120.000 3.000
3EV C7 C6 H6 120.000 3.000
3EV C7 C6 C5 120.000 3.000
3EV H6 C6 C5 120.000 3.000
3EV C6 C5 C4 120.000 3.000
3EV C6 C5 C10 120.000 3.000
3EV C4 C5 C10 120.000 3.000
3EV C5 C4 H4 109.470 3.000
3EV C5 C4 H4A 109.470 3.000
3EV C5 C4 C3 109.470 3.000
3EV H4 C4 H4A 107.900 3.000
3EV H4 C4 C3 109.470 3.000
3EV H4A C4 C3 109.470 3.000
3EV C4 C3 H3 108.340 3.000
3EV C4 C3 O2 109.470 3.000
3EV C4 C3 C2 109.470 3.000
3EV H3 C3 O2 109.470 3.000
3EV H3 C3 C2 108.340 3.000
3EV O2 C3 C2 109.470 3.000
3EV C3 O2 HO2 109.470 3.000
3EV C3 C2 H2A 109.470 3.000
3EV C3 C2 H2 109.470 3.000
3EV C3 C2 C1 111.000 3.000
3EV H2A C2 H2 107.900 3.000
3EV H2A C2 C1 109.470 3.000
3EV H2 C2 C1 109.470 3.000
3EV C5 C10 C19 120.000 3.000
3EV C5 C10 C1 120.000 3.000
3EV C19 C10 C1 120.000 3.000
3EV C10 C19 H19A 120.000 3.000
3EV C10 C19 H19 120.000 3.000
3EV H19A C19 H19 120.000 3.000
3EV C10 C1 H1 108.810 3.000
3EV C10 C1 O1 109.470 3.000
3EV C10 C1 C2 109.470 3.000
3EV H1 C1 O1 109.470 3.000
3EV H1 C1 C2 108.340 3.000
3EV O1 C1 C2 109.470 3.000
3EV C1 O1 HO1 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
3EV var_1 HO3 O3 C25 C24 -60.000 20.000 1
3EV var_2 O3 C25 C26 H26 60.026 20.000 1
3EV var_3 O3 C25 C27 H27 60.005 20.000 1
3EV var_4 O3 C25 C24 C23 -60.013 20.000 1
3EV var_5 C25 C24 C23 C22 -179.961 20.000 3
3EV var_6 C24 C23 C22 C20 179.985 20.000 3
3EV var_7 C23 C22 C20 C17 -175.024 20.000 3
3EV var_8 C22 C20 C21 H21 63.724 20.000 3
3EV var_9 C22 C20 C17 C16 58.890 20.000 3
3EV var_10 C20 C17 C13 C12 90.000 20.000 1
3EV var_11 C17 C13 C14 C15 60.000 20.000 1
3EV var_12 C17 C13 C18 H18 -163.303 20.000 1
3EV var_13 C17 C13 C12 C11 180.000 20.000 1
3EV var_14 C13 C12 C11 C9 -60.000 20.000 3
3EV var_15 C12 C11 C9 C8 60.000 20.000 3
3EV var_16 C20 C17 C16 C15 120.000 20.000 3
3EV var_17 C17 C16 C15 C14 30.000 20.000 3
3EV var_18 C16 C15 C14 C8 -150.000 20.000 3
3EV var_19 C15 C14 C8 C7 0.000 20.000 3
3EV var_20 C14 C8 C9 C11 -60.000 20.000 3
3EV CONST_1 C14 C8 C7 C6 179.713 0.000 0
3EV var_21 C8 C7 C6 C5 179.992 20.000 1
3EV CONST_2 C7 C6 C5 C10 0.019 0.000 0
3EV var_22 C6 C5 C4 C3 120.000 20.000 3
3EV var_23 C5 C4 C3 C2 60.000 20.000 3
3EV var_24 C4 C3 O2 HO2 59.621 20.000 1
3EV var_25 C4 C3 C2 C1 -60.000 20.000 3
3EV var_26 C6 C5 C10 C1 -150.000 20.000 1
3EV CONST_3 C5 C10 C19 H19 179.985 0.000 0
3EV var_27 C5 C10 C1 O1 180.000 20.000 3
3EV var_28 C10 C1 C2 C3 60.000 20.000 3
3EV var_29 C10 C1 O1 HO1 -61.145 20.000 1
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
3EV chir_01 C1 O1 C2 C10 negativ
3EV chir_02 C3 C2 O2 C4 negativ
3EV chir_03 C13 C12 C14 C17 negativ
3EV chir_04 C14 C8 C13 C15 negativ
3EV chir_05 C17 C13 C16 C20 positiv
3EV chir_06 C20 C17 C21 C22 positiv
3EV chir_07 C25 O3 C24 C26 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
3EV plan-1 C5 0.020
3EV plan-1 C4 0.020
3EV plan-1 C6 0.020
3EV plan-1 C10 0.020
3EV plan-1 C7 0.020
3EV plan-1 H6 0.020
3EV plan-1 H7 0.020
3EV plan-2 C7 0.020
3EV plan-2 C6 0.020
3EV plan-2 C8 0.020
3EV plan-2 H7 0.020
3EV plan-2 C9 0.020
3EV plan-2 C14 0.020
3EV plan-2 H6 0.020
3EV plan-3 C10 0.020
3EV plan-3 C1 0.020
3EV plan-3 C5 0.020
3EV plan-3 C19 0.020
3EV plan-3 H19 0.020
3EV plan-3 H19A 0.020
# ------------------------------------------------------
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