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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
2DC 2DC '(3alpha,8alpha,22R)-cholest-5-ene-3,' non-polymer 76 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2DC
#
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
2DC O3 O OH1 0.000 0.000 0.000 0.000
2DC HO3 H H 0.000 -0.103 -0.232 0.933
2DC C22 C CH1 0.000 -0.528 1.308 -0.224
2DC H22 H H 0.000 -0.412 1.573 -1.285
2DC C23 C CH2 0.000 0.231 2.319 0.640
2DC H23 H H 0.000 0.189 2.007 1.685
2DC H23A H H 0.000 -0.231 3.303 0.537
2DC C24 C CH2 0.000 1.689 2.387 0.183
2DC H24 H H 0.000 1.728 2.699 -0.863
2DC H24A H H 0.000 2.148 1.402 0.285
2DC C25 C CH1 0.000 2.448 3.397 1.047
2DC H25 H H 0.000 1.933 4.367 1.013
2DC C27 C CH3 0.000 3.872 3.557 0.512
2DC H27B H H 0.000 4.398 4.256 1.109
2DC H27A H H 0.000 4.369 2.622 0.544
2DC H27 H H 0.000 3.838 3.904 -0.488
2DC C26 C CH3 0.000 2.498 2.896 2.491
2DC H26B H H 0.000 2.994 1.961 2.525
2DC H26A H H 0.000 3.023 3.595 3.091
2DC H26 H H 0.000 1.512 2.785 2.862
2DC C20 C CT 0.000 -2.011 1.331 0.147
2DC O2 O OH1 0.000 -2.163 0.987 1.527
2DC HO2 H H 0.000 -1.805 0.102 1.679
2DC C21 C CH3 0.000 -2.576 2.732 -0.092
2DC H21B H H 0.000 -2.341 3.045 -1.077
2DC H21A H H 0.000 -3.628 2.716 0.030
2DC H21 H H 0.000 -2.151 3.409 0.603
2DC C17 C CH1 0.000 -2.770 0.321 -0.716
2DC H17 H H 0.000 -2.592 0.522 -1.782
2DC C16 C CH2 0.000 -2.333 -1.122 -0.361
2DC H16 H H 0.000 -1.622 -1.123 0.468
2DC H16A H H 0.000 -1.884 -1.618 -1.224
2DC C15 C CH2 0.000 -3.622 -1.879 0.060
2DC H15 H H 0.000 -3.786 -1.861 1.139
2DC H15A H H 0.000 -3.636 -2.913 -0.292
2DC C14 C CH1 0.000 -4.730 -1.084 -0.641
2DC H14 H H 0.000 -4.753 -1.316 -1.714
2DC C8 C CH1 0.000 -6.118 -1.214 -0.037
2DC H8 H H 0.000 -6.103 -0.935 1.025
2DC C7 C CH2 0.000 -6.617 -2.652 -0.208
2DC H7 H H 0.000 -6.010 -3.325 0.401
2DC H7A H H 0.000 -6.540 -2.944 -1.257
2DC C6 C C1 0.000 -8.050 -2.734 0.231
2DC H6 H H 0.000 -8.426 -3.678 0.586
2DC C13 C CT 0.000 -4.262 0.378 -0.409
2DC C18 C CH3 0.000 -4.483 0.768 1.054
2DC H18B H H 0.000 -4.020 0.054 1.685
2DC H18A H H 0.000 -4.061 1.723 1.234
2DC H18 H H 0.000 -5.522 0.798 1.260
2DC C12 C CH2 0.000 -5.103 1.262 -1.310
2DC H12 H H 0.000 -5.043 0.922 -2.346
2DC H12A H H 0.000 -4.771 2.300 -1.249
2DC C11 C CH2 0.000 -6.556 1.158 -0.818
2DC H11 H H 0.000 -7.184 1.763 -1.475
2DC H11A H H 0.000 -6.603 1.556 0.197
2DC C9 C CH1 0.000 -7.054 -0.285 -0.824
2DC H9 H H 0.000 -7.088 -0.633 -1.866
2DC C10 C CT 0.000 -8.462 -0.345 -0.256
2DC C1 C CH2 0.000 -9.468 0.156 -1.297
2DC H1A H H 0.000 -9.407 -0.466 -2.192
2DC H1 H H 0.000 -9.238 1.191 -1.557
2DC C19 C CH3 0.000 -8.515 0.596 0.949
2DC H19B H H 0.000 -7.826 0.270 1.684
2DC H19A H H 0.000 -8.264 1.579 0.642
2DC H19 H H 0.000 -9.493 0.594 1.357
2DC C5 C C 0.000 -8.859 -1.716 0.203
2DC C4 C CH2 0.000 -10.292 -1.923 0.667
2DC H4 H H 0.000 -10.462 -1.386 1.602
2DC H4A H H 0.000 -10.485 -2.987 0.819
2DC C3 C CH1 0.000 -11.232 -1.381 -0.414
2DC H3 H H 0.000 -11.122 -1.980 -1.329
2DC C2 C CH2 0.000 -10.881 0.076 -0.714
2DC H2A H H 0.000 -10.929 0.658 0.209
2DC H2 H H 0.000 -11.596 0.480 -1.434
2DC O1 O OH1 0.000 -12.583 -1.460 0.047
2DC HO1 H H 0.000 -12.804 -2.382 0.236
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
2DC O3 n/a C22 START
2DC HO3 O3 . .
2DC C22 O3 C20 .
2DC H22 C22 . .
2DC C23 C22 C24 .
2DC H23 C23 . .
2DC H23A C23 . .
2DC C24 C23 C25 .
2DC H24 C24 . .
2DC H24A C24 . .
2DC C25 C24 C26 .
2DC H25 C25 . .
2DC C27 C25 H27 .
2DC H27B C27 . .
2DC H27A C27 . .
2DC H27 C27 . .
2DC C26 C25 H26 .
2DC H26B C26 . .
2DC H26A C26 . .
2DC H26 C26 . .
2DC C20 C22 C17 .
2DC O2 C20 HO2 .
2DC HO2 O2 . .
2DC C21 C20 H21 .
2DC H21B C21 . .
2DC H21A C21 . .
2DC H21 C21 . .
2DC C17 C20 C13 .
2DC H17 C17 . .
2DC C16 C17 C15 .
2DC H16 C16 . .
2DC H16A C16 . .
2DC C15 C16 C14 .
2DC H15 C15 . .
2DC H15A C15 . .
2DC C14 C15 C8 .
2DC H14 C14 . .
2DC C8 C14 C7 .
2DC H8 C8 . .
2DC C7 C8 C6 .
2DC H7 C7 . .
2DC H7A C7 . .
2DC C6 C7 H6 .
2DC H6 C6 . .
2DC C13 C17 C12 .
2DC C18 C13 H18 .
2DC H18B C18 . .
2DC H18A C18 . .
2DC H18 C18 . .
2DC C12 C13 C11 .
2DC H12 C12 . .
2DC H12A C12 . .
2DC C11 C12 C9 .
2DC H11 C11 . .
2DC H11A C11 . .
2DC C9 C11 C10 .
2DC H9 C9 . .
2DC C10 C9 C5 .
2DC C1 C10 H1 .
2DC H1A C1 . .
2DC H1 C1 . .
2DC C19 C10 H19 .
2DC H19B C19 . .
2DC H19A C19 . .
2DC H19 C19 . .
2DC C5 C10 C4 .
2DC C4 C5 C3 .
2DC H4 C4 . .
2DC H4A C4 . .
2DC C3 C4 O1 .
2DC H3 C3 . .
2DC C2 C3 H2 .
2DC H2A C2 . .
2DC H2 C2 . .
2DC O1 C3 HO1 .
2DC HO1 O1 . END
2DC C1 C2 . ADD
2DC C5 C6 . ADD
2DC C8 C9 . ADD
2DC 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
2DC C1 C2 single 1.524 0.020
2DC C1 C10 single 1.524 0.020
2DC O1 C3 single 1.432 0.020
2DC C2 C3 single 1.524 0.020
2DC O2 C20 single 1.432 0.020
2DC C3 C4 single 1.524 0.020
2DC C22 O3 single 1.432 0.020
2DC C4 C5 single 1.510 0.020
2DC C5 C6 double 1.340 0.020
2DC C5 C10 single 1.507 0.020
2DC C6 C7 single 1.510 0.020
2DC C7 C8 single 1.524 0.020
2DC C8 C9 single 1.524 0.020
2DC C8 C14 single 1.524 0.020
2DC C10 C9 single 1.524 0.020
2DC C9 C11 single 1.524 0.020
2DC C19 C10 single 1.524 0.020
2DC C11 C12 single 1.524 0.020
2DC C12 C13 single 1.524 0.020
2DC C13 C14 single 1.524 0.020
2DC C13 C17 single 1.524 0.020
2DC C18 C13 single 1.524 0.020
2DC C14 C15 single 1.524 0.020
2DC C15 C16 single 1.524 0.020
2DC C16 C17 single 1.524 0.020
2DC C17 C20 single 1.524 0.020
2DC C21 C20 single 1.524 0.020
2DC C20 C22 single 1.524 0.020
2DC C23 C22 single 1.524 0.020
2DC C24 C23 single 1.524 0.020
2DC C25 C24 single 1.524 0.020
2DC C26 C25 single 1.524 0.020
2DC C27 C25 single 1.524 0.020
2DC H1 C1 single 1.092 0.020
2DC H1A C1 single 1.092 0.020
2DC HO1 O1 single 0.967 0.020
2DC H2 C2 single 1.092 0.020
2DC H2A C2 single 1.092 0.020
2DC HO2 O2 single 0.967 0.020
2DC H3 C3 single 1.099 0.020
2DC HO3 O3 single 0.967 0.020
2DC H4 C4 single 1.092 0.020
2DC H4A C4 single 1.092 0.020
2DC H6 C6 single 1.077 0.020
2DC H7 C7 single 1.092 0.020
2DC H7A C7 single 1.092 0.020
2DC H8 C8 single 1.099 0.020
2DC H9 C9 single 1.099 0.020
2DC H11 C11 single 1.092 0.020
2DC H11A C11 single 1.092 0.020
2DC H12 C12 single 1.092 0.020
2DC H12A C12 single 1.092 0.020
2DC H14 C14 single 1.099 0.020
2DC H15 C15 single 1.092 0.020
2DC H15A C15 single 1.092 0.020
2DC H16 C16 single 1.092 0.020
2DC H16A C16 single 1.092 0.020
2DC H17 C17 single 1.099 0.020
2DC H18 C18 single 1.059 0.020
2DC H18A C18 single 1.059 0.020
2DC H18B C18 single 1.059 0.020
2DC H19 C19 single 1.059 0.020
2DC H19A C19 single 1.059 0.020
2DC H19B C19 single 1.059 0.020
2DC H21 C21 single 1.059 0.020
2DC H21A C21 single 1.059 0.020
2DC H21B C21 single 1.059 0.020
2DC H22 C22 single 1.099 0.020
2DC H23 C23 single 1.092 0.020
2DC H23A C23 single 1.092 0.020
2DC H24 C24 single 1.092 0.020
2DC H24A C24 single 1.092 0.020
2DC H25 C25 single 1.099 0.020
2DC H26 C26 single 1.059 0.020
2DC H26A C26 single 1.059 0.020
2DC H26B C26 single 1.059 0.020
2DC H27 C27 single 1.059 0.020
2DC H27A C27 single 1.059 0.020
2DC 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
2DC HO3 O3 C22 109.470 3.000
2DC O3 C22 H22 109.470 3.000
2DC O3 C22 C23 109.470 3.000
2DC O3 C22 C20 109.470 3.000
2DC H22 C22 C23 108.340 3.000
2DC H22 C22 C20 108.340 3.000
2DC C23 C22 C20 111.000 3.000
2DC C22 C23 H23 109.470 3.000
2DC C22 C23 H23A 109.470 3.000
2DC C22 C23 C24 111.000 3.000
2DC H23 C23 H23A 107.900 3.000
2DC H23 C23 C24 109.470 3.000
2DC H23A C23 C24 109.470 3.000
2DC C23 C24 H24 109.470 3.000
2DC C23 C24 H24A 109.470 3.000
2DC C23 C24 C25 111.000 3.000
2DC H24 C24 H24A 107.900 3.000
2DC H24 C24 C25 109.470 3.000
2DC H24A C24 C25 109.470 3.000
2DC C24 C25 H25 108.340 3.000
2DC C24 C25 C27 111.000 3.000
2DC C24 C25 C26 111.000 3.000
2DC H25 C25 C27 108.340 3.000
2DC H25 C25 C26 108.340 3.000
2DC C27 C25 C26 111.000 3.000
2DC C25 C27 H27B 109.470 3.000
2DC C25 C27 H27A 109.470 3.000
2DC C25 C27 H27 109.470 3.000
2DC H27B C27 H27A 109.470 3.000
2DC H27B C27 H27 109.470 3.000
2DC H27A C27 H27 109.470 3.000
2DC C25 C26 H26B 109.470 3.000
2DC C25 C26 H26A 109.470 3.000
2DC C25 C26 H26 109.470 3.000
2DC H26B C26 H26A 109.470 3.000
2DC H26B C26 H26 109.470 3.000
2DC H26A C26 H26 109.470 3.000
2DC C22 C20 O2 109.470 3.000
2DC C22 C20 C21 111.000 3.000
2DC C22 C20 C17 111.000 3.000
2DC O2 C20 C21 109.470 3.000
2DC O2 C20 C17 109.470 3.000
2DC C21 C20 C17 111.000 3.000
2DC C20 O2 HO2 109.470 3.000
2DC C20 C21 H21B 109.470 3.000
2DC C20 C21 H21A 109.470 3.000
2DC C20 C21 H21 109.470 3.000
2DC H21B C21 H21A 109.470 3.000
2DC H21B C21 H21 109.470 3.000
2DC H21A C21 H21 109.470 3.000
2DC C20 C17 H17 108.340 3.000
2DC C20 C17 C16 111.000 3.000
2DC C20 C17 C13 109.500 3.000
2DC H17 C17 C16 108.340 3.000
2DC H17 C17 C13 108.340 3.000
2DC C16 C17 C13 111.000 3.000
2DC C17 C16 H16 109.470 3.000
2DC C17 C16 H16A 109.470 3.000
2DC C17 C16 C15 111.000 3.000
2DC H16 C16 H16A 107.900 3.000
2DC H16 C16 C15 109.470 3.000
2DC H16A C16 C15 109.470 3.000
2DC C16 C15 H15 109.470 3.000
2DC C16 C15 H15A 109.470 3.000
2DC C16 C15 C14 111.000 3.000
2DC H15 C15 H15A 107.900 3.000
2DC H15 C15 C14 109.470 3.000
2DC H15A C15 C14 109.470 3.000
2DC C15 C14 H14 108.340 3.000
2DC C15 C14 C8 111.000 3.000
2DC C15 C14 C13 111.000 3.000
2DC H14 C14 C8 108.340 3.000
2DC H14 C14 C13 108.340 3.000
2DC C8 C14 C13 111.000 3.000
2DC C14 C8 H8 108.340 3.000
2DC C14 C8 C7 111.000 3.000
2DC C14 C8 C9 111.000 3.000
2DC H8 C8 C7 108.340 3.000
2DC H8 C8 C9 108.340 3.000
2DC C7 C8 C9 111.000 3.000
2DC C8 C7 H7 109.470 3.000
2DC C8 C7 H7A 109.470 3.000
2DC C8 C7 C6 109.470 3.000
2DC H7 C7 H7A 107.900 3.000
2DC H7 C7 C6 109.470 3.000
2DC H7A C7 C6 109.470 3.000
2DC C7 C6 H6 120.000 3.000
2DC C7 C6 C5 120.500 3.000
2DC H6 C6 C5 120.000 3.000
2DC C17 C13 C18 111.000 3.000
2DC C17 C13 C12 111.000 3.000
2DC C17 C13 C14 111.000 3.000
2DC C18 C13 C12 111.000 3.000
2DC C18 C13 C14 111.000 3.000
2DC C12 C13 C14 111.000 3.000
2DC C13 C18 H18B 109.470 3.000
2DC C13 C18 H18A 109.470 3.000
2DC C13 C18 H18 109.470 3.000
2DC H18B C18 H18A 109.470 3.000
2DC H18B C18 H18 109.470 3.000
2DC H18A C18 H18 109.470 3.000
2DC C13 C12 H12 109.470 3.000
2DC C13 C12 H12A 109.470 3.000
2DC C13 C12 C11 111.000 3.000
2DC H12 C12 H12A 107.900 3.000
2DC H12 C12 C11 109.470 3.000
2DC H12A C12 C11 109.470 3.000
2DC C12 C11 H11 109.470 3.000
2DC C12 C11 H11A 109.470 3.000
2DC C12 C11 C9 111.000 3.000
2DC H11 C11 H11A 107.900 3.000
2DC H11 C11 C9 109.470 3.000
2DC H11A C11 C9 109.470 3.000
2DC C11 C9 H9 108.340 3.000
2DC C11 C9 C10 111.000 3.000
2DC C11 C9 C8 111.000 3.000
2DC H9 C9 C10 108.340 3.000
2DC H9 C9 C8 108.340 3.000
2DC C10 C9 C8 111.000 3.000
2DC C9 C10 C1 111.000 3.000
2DC C9 C10 C19 111.000 3.000
2DC C9 C10 C5 109.470 3.000
2DC C1 C10 C19 111.000 3.000
2DC C1 C10 C5 109.470 3.000
2DC C19 C10 C5 109.470 3.000
2DC C10 C1 H1A 109.470 3.000
2DC C10 C1 H1 109.470 3.000
2DC C10 C1 C2 111.000 3.000
2DC H1A C1 H1 107.900 3.000
2DC H1A C1 C2 109.470 3.000
2DC H1 C1 C2 109.470 3.000
2DC C10 C19 H19B 109.470 3.000
2DC C10 C19 H19A 109.470 3.000
2DC C10 C19 H19 109.470 3.000
2DC H19B C19 H19A 109.470 3.000
2DC H19B C19 H19 109.470 3.000
2DC H19A C19 H19 109.470 3.000
2DC C10 C5 C4 120.000 3.000
2DC C10 C5 C6 120.000 3.000
2DC C4 C5 C6 120.000 3.000
2DC C5 C4 H4 109.470 3.000
2DC C5 C4 H4A 109.470 3.000
2DC C5 C4 C3 109.470 3.000
2DC H4 C4 H4A 107.900 3.000
2DC H4 C4 C3 109.470 3.000
2DC H4A C4 C3 109.470 3.000
2DC C4 C3 H3 108.340 3.000
2DC C4 C3 C2 109.470 3.000
2DC C4 C3 O1 109.470 3.000
2DC H3 C3 C2 108.340 3.000
2DC H3 C3 O1 109.470 3.000
2DC C2 C3 O1 109.470 3.000
2DC C3 C2 H2A 109.470 3.000
2DC C3 C2 H2 109.470 3.000
2DC C3 C2 C1 111.000 3.000
2DC H2A C2 H2 107.900 3.000
2DC H2A C2 C1 109.470 3.000
2DC H2 C2 C1 109.470 3.000
2DC C3 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
2DC var_1 HO3 O3 C22 C20 -59.979 20.000 1
2DC var_2 O3 C22 C23 C24 65.012 20.000 3
2DC var_3 C22 C23 C24 C25 -179.970 20.000 3
2DC var_4 C23 C24 C25 C26 64.946 20.000 3
2DC var_5 C24 C25 C27 H27 59.987 20.000 3
2DC var_6 C24 C25 C26 H26 -59.998 20.000 3
2DC var_7 O3 C22 C20 C17 -60.016 20.000 1
2DC var_8 C22 C20 O2 HO2 -59.994 20.000 1
2DC var_9 C22 C20 C21 H21 -68.103 20.000 1
2DC var_10 C22 C20 C17 C13 -177.189 20.000 1
2DC var_11 C20 C17 C16 C15 120.000 20.000 3
2DC var_12 C17 C16 C15 C14 30.000 20.000 3
2DC var_13 C16 C15 C14 C8 -150.000 20.000 3
2DC var_14 C15 C14 C8 C7 -60.000 20.000 3
2DC var_15 C14 C8 C9 C11 -60.000 20.000 3
2DC var_16 C14 C8 C7 C6 180.000 20.000 3
2DC var_17 C8 C7 C6 C5 30.000 20.000 1
2DC var_18 C20 C17 C13 C12 90.000 20.000 1
2DC var_19 C17 C13 C14 C15 30.000 20.000 1
2DC var_20 C17 C13 C18 H18 -179.599 20.000 1
2DC var_21 C17 C13 C12 C11 180.000 20.000 1
2DC var_22 C13 C12 C11 C9 -60.000 20.000 3
2DC var_23 C12 C11 C9 C10 180.000 20.000 3
2DC var_24 C11 C9 C10 C5 -150.000 20.000 1
2DC var_25 C9 C10 C1 C2 180.000 20.000 1
2DC var_26 C10 C1 C2 C3 -60.000 20.000 3
2DC var_27 C9 C10 C19 H19 178.777 20.000 1
2DC var_28 C9 C10 C5 C4 180.000 20.000 1
2DC var_29 C10 C5 C6 C7 0.000 20.000 1
2DC var_30 C10 C5 C4 C3 60.000 20.000 3
2DC var_31 C5 C4 C3 O1 180.000 20.000 3
2DC var_32 C4 C3 C2 C1 60.000 20.000 3
2DC var_33 C4 C3 O1 HO1 -59.945 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
2DC chir_01 C3 O1 C2 C4 negativ
2DC chir_02 C8 C7 C9 C14 positiv
2DC chir_03 C9 C8 C10 C11 negativ
2DC chir_04 C10 C1 C5 C9 negativ
2DC chir_05 C13 C12 C14 C17 negativ
2DC chir_06 C14 C8 C13 C15 negativ
2DC chir_07 C17 C13 C16 C20 positiv
2DC chir_08 C20 O2 C17 C21 negativ
2DC chir_09 C22 O3 C20 C23 negativ
2DC chir_10 C25 C24 C26 C27 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
2DC plan-1 C5 0.020
2DC plan-1 C4 0.020
2DC plan-1 C6 0.020
2DC plan-1 C10 0.020
2DC plan-1 H6 0.020
2DC plan-2 C6 0.020
2DC plan-2 C5 0.020
2DC plan-2 C7 0.020
2DC plan-2 H6 0.020
# ------------------------------------------------------
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