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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
0AS 0AS 'asiatic acid ' non-polymer 82 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0AS
#
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
0AS O28 O OC -0.500 0.000 0.000 0.000
0AS C28 C C 0.000 -0.060 -0.370 -1.194
0AS O29 O OC -0.500 0.661 -1.309 -1.595
0AS C17 C CT 0.000 -1.005 0.318 -2.151
0AS C18 C CH1 0.000 -1.757 1.417 -1.402
0AS H18 H H 0.000 -1.026 2.083 -0.923
0AS C22 C CH2 0.000 -0.171 0.915 -3.283
0AS H221 H H 0.000 0.310 0.103 -3.833
0AS H222 H H 0.000 0.594 1.565 -2.852
0AS C21 C CH2 0.000 -1.054 1.724 -4.233
0AS H211 H H 0.000 -1.816 1.074 -4.668
0AS H212 H H 0.000 -0.440 2.148 -5.031
0AS C20 C CH1 0.000 -1.729 2.852 -3.451
0AS H20 H H 0.000 -0.964 3.494 -2.991
0AS C30 C CH3 0.000 -2.597 3.682 -4.398
0AS H303 H H 0.000 -1.990 4.108 -5.154
0AS H302 H H 0.000 -3.330 3.060 -4.843
0AS H301 H H 0.000 -3.076 4.455 -3.853
0AS C19 C CH1 0.000 -2.614 2.239 -2.359
0AS H19 H H 0.000 -3.369 1.589 -2.822
0AS C29 C CH3 0.000 -3.312 3.371 -1.601
0AS H293 H H 0.000 -3.905 3.935 -2.274
0AS H292 H H 0.000 -3.932 2.962 -0.845
0AS H291 H H 0.000 -2.586 4.002 -1.157
0AS C16 C CH2 0.000 -2.006 -0.691 -2.701
0AS H161 H H 0.000 -1.468 -1.422 -3.308
0AS H162 H H 0.000 -2.729 -0.162 -3.325
0AS C15 C CH2 0.000 -2.738 -1.409 -1.569
0AS H151 H H 0.000 -2.004 -1.998 -1.015
0AS H152 H H 0.000 -3.477 -2.077 -2.016
0AS C14 C CT 0.000 -3.434 -0.442 -0.622
0AS C27 C CH3 0.000 -4.716 0.030 -1.323
0AS H273 H H 0.000 -5.377 -0.790 -1.446
0AS H272 H H 0.000 -5.189 0.775 -0.736
0AS H271 H H 0.000 -4.475 0.432 -2.273
0AS C13 C C 0.000 -2.611 0.775 -0.325
0AS C12 C C1 0.000 -2.573 1.338 0.854
0AS H12 H H 0.000 -1.958 2.215 0.968
0AS C11 C CH2 0.000 -3.321 0.854 2.061
0AS H112 H H 0.000 -3.768 1.708 2.572
0AS H111 H H 0.000 -2.625 0.350 2.736
0AS C8 C CT 0.000 -3.849 -1.151 0.678
0AS C9 C CH1 0.000 -4.418 -0.121 1.639
0AS H9 H H 0.000 -5.161 0.462 1.076
0AS C26 C CH3 0.000 -2.574 -1.774 1.274
0AS H263 H H 0.000 -1.925 -1.005 1.609
0AS H262 H H 0.000 -2.831 -2.397 2.092
0AS H261 H H 0.000 -2.081 -2.352 0.535
0AS C7 C CH2 0.000 -4.828 -2.277 0.370
0AS H71 H H 0.000 -4.296 -3.062 -0.172
0AS H72 H H 0.000 -5.628 -1.881 -0.257
0AS C6 C CH2 0.000 -5.426 -2.859 1.661
0AS H61 H H 0.000 -4.637 -3.250 2.306
0AS H62 H H 0.000 -6.133 -3.658 1.427
0AS C5 C CH1 0.000 -6.157 -1.724 2.378
0AS H5 H H 0.000 -6.754 -1.217 1.607
0AS C4 C CT 0.000 -7.145 -2.213 3.409
0AS C24 C CH3 0.000 -6.550 -3.258 4.354
0AS H243 H H 0.000 -7.312 -3.646 4.979
0AS H242 H H 0.000 -6.124 -4.046 3.788
0AS H241 H H 0.000 -5.799 -2.809 4.951
0AS C23 C CH2 0.000 -8.320 -2.897 2.664
0AS H231 H H 0.000 -7.940 -3.736 2.077
0AS H232 H H 0.000 -8.797 -2.175 1.997
0AS O23 O OH1 0.000 -9.275 -3.373 3.614
0AS HO23 H H 0.000 -10.008 -3.799 3.149
0AS C3 C CH1 0.000 -7.758 -1.070 4.216
0AS H3 H H 0.000 -8.470 -0.529 3.577
0AS O3 O OH1 0.000 -8.465 -1.615 5.335
0AS HO3 H H 0.000 -8.879 -0.899 5.836
0AS C10 C CT 0.000 -5.141 -0.696 2.860
0AS C25 C CH3 0.000 -4.157 -1.277 3.869
0AS H253 H H 0.000 -4.667 -1.501 4.769
0AS H252 H H 0.000 -3.729 -2.162 3.475
0AS H251 H H 0.000 -3.392 -0.571 4.063
0AS C1 C CH2 0.000 -5.898 0.457 3.543
0AS H11 H H 0.000 -6.570 0.926 2.822
0AS H12A H H 0.000 -5.181 1.197 3.905
0AS C2 C CH1 0.000 -6.707 -0.088 4.717
0AS H2 H H 0.000 -6.037 -0.590 5.429
0AS O2 O OH1 0.000 -7.370 1.011 5.365
0AS HO2 H H 0.000 -7.887 0.680 6.113
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
0AS O28 n/a C28 START
0AS C28 O28 C17 .
0AS O29 C28 . .
0AS C17 C28 C16 .
0AS C18 C17 H18 .
0AS H18 C18 . .
0AS C22 C17 C21 .
0AS H221 C22 . .
0AS H222 C22 . .
0AS C21 C22 C20 .
0AS H211 C21 . .
0AS H212 C21 . .
0AS C20 C21 C19 .
0AS H20 C20 . .
0AS C30 C20 H301 .
0AS H303 C30 . .
0AS H302 C30 . .
0AS H301 C30 . .
0AS C19 C20 C29 .
0AS H19 C19 . .
0AS C29 C19 H291 .
0AS H293 C29 . .
0AS H292 C29 . .
0AS H291 C29 . .
0AS C16 C17 C15 .
0AS H161 C16 . .
0AS H162 C16 . .
0AS C15 C16 C14 .
0AS H151 C15 . .
0AS H152 C15 . .
0AS C14 C15 C8 .
0AS C27 C14 H271 .
0AS H273 C27 . .
0AS H272 C27 . .
0AS H271 C27 . .
0AS C13 C14 C12 .
0AS C12 C13 C11 .
0AS H12 C12 . .
0AS C11 C12 H111 .
0AS H112 C11 . .
0AS H111 C11 . .
0AS C8 C14 C7 .
0AS C9 C8 H9 .
0AS H9 C9 . .
0AS C26 C8 H261 .
0AS H263 C26 . .
0AS H262 C26 . .
0AS H261 C26 . .
0AS C7 C8 C6 .
0AS H71 C7 . .
0AS H72 C7 . .
0AS C6 C7 C5 .
0AS H61 C6 . .
0AS H62 C6 . .
0AS C5 C6 C10 .
0AS H5 C5 . .
0AS C4 C5 C3 .
0AS C24 C4 H241 .
0AS H243 C24 . .
0AS H242 C24 . .
0AS H241 C24 . .
0AS C23 C4 O23 .
0AS H231 C23 . .
0AS H232 C23 . .
0AS O23 C23 HO23 .
0AS HO23 O23 . .
0AS C3 C4 O3 .
0AS H3 C3 . .
0AS O3 C3 HO3 .
0AS HO3 O3 . .
0AS C10 C5 C1 .
0AS C25 C10 H251 .
0AS H253 C25 . .
0AS H252 C25 . .
0AS H251 C25 . .
0AS C1 C10 C2 .
0AS H11 C1 . .
0AS H12A C1 . .
0AS C2 C1 O2 .
0AS H2 C2 . .
0AS O2 C2 HO2 .
0AS HO2 O2 . END
0AS C3 C2 . ADD
0AS C10 C9 . ADD
0AS C9 C11 . ADD
0AS C13 C18 . ADD
0AS C18 C19 . 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
0AS C28 O28 deloc 1.250 0.020
0AS O29 C28 deloc 1.250 0.020
0AS C17 C28 single 1.507 0.020
0AS C26 C8 single 1.524 0.020
0AS C25 C10 single 1.524 0.020
0AS C24 C4 single 1.524 0.020
0AS C6 C7 single 1.524 0.020
0AS C5 C6 single 1.524 0.020
0AS C22 C17 single 1.524 0.020
0AS C18 C17 single 1.524 0.020
0AS C16 C17 single 1.524 0.020
0AS C7 C8 single 1.524 0.020
0AS C9 C8 single 1.524 0.020
0AS C8 C14 single 1.524 0.020
0AS C10 C9 single 1.524 0.020
0AS C10 C5 single 1.524 0.020
0AS C1 C10 single 1.524 0.020
0AS C21 C22 single 1.524 0.020
0AS C11 C12 single 1.510 0.020
0AS C9 C11 single 1.524 0.020
0AS C12 C13 double 1.340 0.020
0AS C15 C16 single 1.524 0.020
0AS C14 C15 single 1.524 0.020
0AS C13 C18 single 1.500 0.020
0AS C18 C19 single 1.524 0.020
0AS C13 C14 single 1.507 0.020
0AS C4 C5 single 1.524 0.020
0AS C23 C4 single 1.524 0.020
0AS C3 C4 single 1.524 0.020
0AS C27 C14 single 1.524 0.020
0AS C2 C1 single 1.524 0.020
0AS C3 C2 single 1.524 0.020
0AS O2 C2 single 1.432 0.020
0AS O23 C23 single 1.432 0.020
0AS O3 C3 single 1.432 0.020
0AS C20 C21 single 1.524 0.020
0AS C29 C19 single 1.524 0.020
0AS C19 C20 single 1.524 0.020
0AS C30 C20 single 1.524 0.020
0AS HO3 O3 single 0.967 0.020
0AS H3 C3 single 1.099 0.020
0AS H2 C2 single 1.099 0.020
0AS HO2 O2 single 0.967 0.020
0AS H11 C1 single 1.092 0.020
0AS H12A C1 single 1.092 0.020
0AS H251 C25 single 1.059 0.020
0AS H252 C25 single 1.059 0.020
0AS H253 C25 single 1.059 0.020
0AS H9 C9 single 1.099 0.020
0AS H111 C11 single 1.092 0.020
0AS H112 C11 single 1.092 0.020
0AS H12 C12 single 1.077 0.020
0AS H18 C18 single 1.099 0.020
0AS H19 C19 single 1.099 0.020
0AS H291 C29 single 1.059 0.020
0AS H292 C29 single 1.059 0.020
0AS H293 C29 single 1.059 0.020
0AS H20 C20 single 1.099 0.020
0AS H301 C30 single 1.059 0.020
0AS H302 C30 single 1.059 0.020
0AS H303 C30 single 1.059 0.020
0AS H211 C21 single 1.092 0.020
0AS H212 C21 single 1.092 0.020
0AS H221 C22 single 1.092 0.020
0AS H222 C22 single 1.092 0.020
0AS H161 C16 single 1.092 0.020
0AS H162 C16 single 1.092 0.020
0AS H151 C15 single 1.092 0.020
0AS H152 C15 single 1.092 0.020
0AS H271 C27 single 1.059 0.020
0AS H272 C27 single 1.059 0.020
0AS H273 C27 single 1.059 0.020
0AS H261 C26 single 1.059 0.020
0AS H262 C26 single 1.059 0.020
0AS H263 C26 single 1.059 0.020
0AS H71 C7 single 1.092 0.020
0AS H72 C7 single 1.092 0.020
0AS H61 C6 single 1.092 0.020
0AS H62 C6 single 1.092 0.020
0AS H5 C5 single 1.099 0.020
0AS H241 C24 single 1.059 0.020
0AS H242 C24 single 1.059 0.020
0AS H243 C24 single 1.059 0.020
0AS H231 C23 single 1.092 0.020
0AS H232 C23 single 1.092 0.020
0AS HO23 O23 single 0.967 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
0AS O28 C28 O29 123.000 3.000
0AS O28 C28 C17 118.500 3.000
0AS O29 C28 C17 118.500 3.000
0AS C28 C17 C18 109.470 3.000
0AS C28 C17 C22 109.470 3.000
0AS C28 C17 C16 109.470 3.000
0AS C18 C17 C22 111.000 3.000
0AS C18 C17 C16 111.000 3.000
0AS C22 C17 C16 111.000 3.000
0AS C17 C18 H18 108.340 3.000
0AS C17 C18 C13 109.470 3.000
0AS C17 C18 C19 111.000 3.000
0AS C13 C18 C19 109.470 3.000
0AS H18 C18 C13 108.810 3.000
0AS H18 C18 C19 108.340 3.000
0AS C17 C22 H221 109.470 3.000
0AS C17 C22 H222 109.470 3.000
0AS C17 C22 C21 111.000 3.000
0AS H221 C22 H222 107.900 3.000
0AS H221 C22 C21 109.470 3.000
0AS H222 C22 C21 109.470 3.000
0AS C22 C21 H211 109.470 3.000
0AS C22 C21 H212 109.470 3.000
0AS C22 C21 C20 111.000 3.000
0AS H211 C21 H212 107.900 3.000
0AS H211 C21 C20 109.470 3.000
0AS H212 C21 C20 109.470 3.000
0AS C21 C20 H20 108.340 3.000
0AS C21 C20 C30 111.000 3.000
0AS C21 C20 C19 111.000 3.000
0AS H20 C20 C30 108.340 3.000
0AS H20 C20 C19 108.340 3.000
0AS C30 C20 C19 111.000 3.000
0AS C20 C30 H303 109.470 3.000
0AS C20 C30 H302 109.470 3.000
0AS C20 C30 H301 109.470 3.000
0AS H303 C30 H302 109.470 3.000
0AS H303 C30 H301 109.470 3.000
0AS H302 C30 H301 109.470 3.000
0AS C20 C19 H19 108.340 3.000
0AS C20 C19 C29 111.000 3.000
0AS C20 C19 C18 111.000 3.000
0AS H19 C19 C29 108.340 3.000
0AS H19 C19 C18 108.340 3.000
0AS C29 C19 C18 111.000 3.000
0AS C19 C29 H293 109.470 3.000
0AS C19 C29 H292 109.470 3.000
0AS C19 C29 H291 109.470 3.000
0AS H293 C29 H292 109.470 3.000
0AS H293 C29 H291 109.470 3.000
0AS H292 C29 H291 109.470 3.000
0AS C17 C16 H161 109.470 3.000
0AS C17 C16 H162 109.470 3.000
0AS C17 C16 C15 111.000 3.000
0AS H161 C16 H162 107.900 3.000
0AS H161 C16 C15 109.470 3.000
0AS H162 C16 C15 109.470 3.000
0AS C16 C15 H151 109.470 3.000
0AS C16 C15 H152 109.470 3.000
0AS C16 C15 C14 111.000 3.000
0AS H151 C15 H152 107.900 3.000
0AS H151 C15 C14 109.470 3.000
0AS H152 C15 C14 109.470 3.000
0AS C15 C14 C13 109.470 3.000
0AS C15 C14 C27 111.000 3.000
0AS C15 C14 C8 111.000 3.000
0AS C13 C14 C27 109.470 3.000
0AS C13 C14 C8 111.000 3.000
0AS C27 C14 C8 111.000 3.000
0AS C14 C13 C12 120.000 3.000
0AS C14 C13 C18 120.000 3.000
0AS C12 C13 C18 120.000 3.000
0AS C13 C12 H12 120.000 3.000
0AS C13 C12 C11 120.500 3.000
0AS H12 C12 C11 120.000 3.000
0AS C12 C11 H112 109.470 3.000
0AS C12 C11 H111 109.470 3.000
0AS C12 C11 C9 109.470 3.000
0AS H112 C11 H111 107.900 3.000
0AS H112 C11 C9 109.470 3.000
0AS H111 C11 C9 109.470 3.000
0AS C14 C27 H273 109.470 3.000
0AS C14 C27 H272 109.470 3.000
0AS C14 C27 H271 109.470 3.000
0AS H273 C27 H272 109.470 3.000
0AS H273 C27 H271 109.470 3.000
0AS H272 C27 H271 109.470 3.000
0AS C14 C8 C9 111.000 3.000
0AS C14 C8 C26 111.000 3.000
0AS C14 C8 C7 111.000 3.000
0AS C9 C8 C26 111.000 3.000
0AS C9 C8 C7 111.000 3.000
0AS C26 C8 C7 111.000 3.000
0AS C8 C9 H9 108.340 3.000
0AS C8 C9 C10 109.500 3.000
0AS C8 C9 C11 111.000 3.000
0AS C10 C9 C11 111.000 3.000
0AS H9 C9 C10 108.340 3.000
0AS H9 C9 C11 108.340 3.000
0AS C8 C26 H263 109.470 3.000
0AS C8 C26 H262 109.470 3.000
0AS C8 C26 H261 109.470 3.000
0AS H263 C26 H262 109.470 3.000
0AS H263 C26 H261 109.470 3.000
0AS H262 C26 H261 109.470 3.000
0AS C8 C7 H71 109.470 3.000
0AS C8 C7 H72 109.470 3.000
0AS C8 C7 C6 111.000 3.000
0AS H71 C7 H72 107.900 3.000
0AS H71 C7 C6 109.470 3.000
0AS H72 C7 C6 109.470 3.000
0AS C7 C6 H61 109.470 3.000
0AS C7 C6 H62 109.470 3.000
0AS C7 C6 C5 111.000 3.000
0AS H61 C6 H62 107.900 3.000
0AS H61 C6 C5 109.470 3.000
0AS H62 C6 C5 109.470 3.000
0AS C6 C5 H5 108.340 3.000
0AS C6 C5 C4 111.000 3.000
0AS C6 C5 C10 111.000 3.000
0AS H5 C5 C4 108.340 3.000
0AS H5 C5 C10 108.340 3.000
0AS C4 C5 C10 109.500 3.000
0AS C5 C4 C23 111.000 3.000
0AS C5 C4 C24 111.000 3.000
0AS C5 C4 C3 111.000 3.000
0AS C23 C4 C24 111.000 3.000
0AS C23 C4 C3 111.000 3.000
0AS C24 C4 C3 111.000 3.000
0AS C4 C23 H231 109.470 3.000
0AS C4 C23 H232 109.470 3.000
0AS C4 C23 O23 109.470 3.000
0AS H231 C23 H232 107.900 3.000
0AS H231 C23 O23 109.470 3.000
0AS H232 C23 O23 109.470 3.000
0AS C23 O23 HO23 109.470 3.000
0AS C4 C24 H243 109.470 3.000
0AS C4 C24 H242 109.470 3.000
0AS C4 C24 H241 109.470 3.000
0AS H243 C24 H242 109.470 3.000
0AS H243 C24 H241 109.470 3.000
0AS H242 C24 H241 109.470 3.000
0AS C4 C3 H3 108.340 3.000
0AS C4 C3 O3 109.470 3.000
0AS C4 C3 C2 111.000 3.000
0AS H3 C3 O3 109.470 3.000
0AS H3 C3 C2 108.340 3.000
0AS O3 C3 C2 109.470 3.000
0AS C3 O3 HO3 109.470 3.000
0AS C5 C10 C25 111.000 3.000
0AS C5 C10 C1 111.000 3.000
0AS C5 C10 C9 111.000 3.000
0AS C25 C10 C1 111.000 3.000
0AS C25 C10 C9 111.000 3.000
0AS C1 C10 C9 111.000 3.000
0AS C10 C25 H253 109.470 3.000
0AS C10 C25 H252 109.470 3.000
0AS C10 C25 H251 109.470 3.000
0AS H253 C25 H252 109.470 3.000
0AS H253 C25 H251 109.470 3.000
0AS H252 C25 H251 109.470 3.000
0AS C10 C1 H11 109.470 3.000
0AS C10 C1 H12A 109.470 3.000
0AS C10 C1 C2 111.000 3.000
0AS H11 C1 H12A 107.900 3.000
0AS H11 C1 C2 109.470 3.000
0AS H12A C1 C2 109.470 3.000
0AS C1 C2 H2 108.340 3.000
0AS C1 C2 O2 109.470 3.000
0AS C1 C2 C3 111.000 3.000
0AS H2 C2 O2 109.470 3.000
0AS H2 C2 C3 108.340 3.000
0AS O2 C2 C3 109.470 3.000
0AS C2 O2 HO2 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
0AS var_1 O28 C28 C17 C16 -119.585 20.000 1
0AS var_2 C28 C17 C18 C13 -60.000 20.000 1
0AS var_3 C17 C18 C19 C20 -60.000 20.000 3
0AS var_4 C28 C17 C22 C21 180.000 20.000 1
0AS var_5 C17 C22 C21 C20 60.000 20.000 3
0AS var_6 C22 C21 C20 C19 -60.000 20.000 3
0AS var_7 C21 C20 C30 H301 179.187 20.000 3
0AS var_8 C21 C20 C19 C29 180.000 20.000 3
0AS var_9 C20 C19 C29 H291 -60.290 20.000 3
0AS var_10 C28 C17 C16 C15 60.000 20.000 1
0AS var_11 C17 C16 C15 C14 60.000 20.000 3
0AS var_12 C16 C15 C14 C8 180.000 20.000 1
0AS var_13 C15 C14 C13 C12 -150.000 20.000 1
0AS var_14 C14 C13 C18 C17 -60.000 20.000 3
0AS var_15 C14 C13 C12 C11 0.000 20.000 1
0AS var_16 C13 C12 C11 C9 -30.000 20.000 1
0AS var_17 C15 C14 C27 H271 -54.789 20.000 1
0AS var_18 C15 C14 C8 C7 -60.000 20.000 1
0AS var_19 C14 C8 C9 C10 180.000 20.000 1
0AS var_20 C8 C9 C11 C12 60.000 20.000 3
0AS var_21 C14 C8 C26 H261 -51.463 20.000 1
0AS var_22 C14 C8 C7 C6 180.000 20.000 1
0AS var_23 C8 C7 C6 C5 60.000 20.000 3
0AS var_24 C7 C6 C5 C10 -60.000 20.000 3
0AS var_25 C6 C5 C4 C3 180.000 20.000 1
0AS var_26 C5 C4 C23 O23 179.976 20.000 1
0AS var_27 C4 C23 O23 HO23 -179.998 20.000 1
0AS var_28 C5 C4 C24 H241 66.543 20.000 1
0AS var_29 C5 C4 C3 O3 180.000 20.000 1
0AS var_30 C4 C3 C2 C1 60.000 20.000 3
0AS var_31 C4 C3 O3 HO3 -178.247 20.000 1
0AS var_32 C6 C5 C10 C1 180.000 20.000 1
0AS var_33 C5 C10 C9 C8 -60.000 20.000 1
0AS var_34 C5 C10 C25 H251 171.726 20.000 1
0AS var_35 C5 C10 C1 C2 60.000 20.000 1
0AS var_36 C10 C1 C2 O2 180.000 20.000 3
0AS var_37 C1 C2 O2 HO2 -179.950 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
0AS chir_01 C3 O3 C2 C4 negativ
0AS chir_02 C2 C3 O2 C1 positiv
0AS chir_03 C10 C1 C25 C9 positiv
0AS chir_04 C9 C10 C11 C8 negativ
0AS chir_05 C18 C13 C19 C17 positiv
0AS chir_06 C19 C18 C29 C20 negativ
0AS chir_07 C20 C19 C30 C21 positiv
0AS chir_08 C17 C18 C22 C28 negativ
0AS chir_09 C14 C13 C15 C27 positiv
0AS chir_10 C8 C9 C14 C26 negativ
0AS chir_11 C5 C10 C6 C4 negativ
0AS chir_12 C4 C3 C5 C24 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
0AS plan-1 C12 0.020
0AS plan-1 C11 0.020
0AS plan-1 C13 0.020
0AS plan-1 H12 0.020
0AS plan-2 C13 0.020
0AS plan-2 C12 0.020
0AS plan-2 C18 0.020
0AS plan-2 C14 0.020
0AS plan-2 H12 0.020
0AS plan-3 C28 0.020
0AS plan-3 C17 0.020
0AS plan-3 O29 0.020
0AS plan-3 O28 0.020
# ------------------------------------------------------
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