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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
CBW CBW '(3BETA,5BETA,14BETA)-3-HYDROXY-11-OX' non-polymer 79 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CBW
#
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
CBW O35 O OC -0.500 0.000 0.000 0.000
CBW C33 C C 0.000 -1.237 -0.140 0.122
CBW O34 O OC -0.500 -1.825 -1.065 -0.481
CBW C21 C CT 0.000 -2.019 0.804 0.993
CBW C34 C CH3 0.000 -1.495 0.697 2.433
CBW H343 H H 0.000 -0.465 0.948 2.457
CBW H342 H H 0.000 -2.033 1.363 3.058
CBW H341 H H 0.000 -1.623 -0.295 2.785
CBW C22 C CH2 0.000 -1.846 2.245 0.514
CBW H221 H H 0.000 -0.779 2.477 0.486
CBW H222 H H 0.000 -2.343 2.910 1.223
CBW C23 C CH2 0.000 -2.445 2.438 -0.871
CBW H231 H H 0.000 -1.889 1.819 -1.578
CBW H232 H H 0.000 -2.341 3.489 -1.150
CBW C17 C CT 0.000 -3.921 2.046 -0.900
CBW C28 C CH3 0.000 -4.403 2.136 -2.353
CBW H283 H H 0.000 -3.831 1.481 -2.958
CBW H282 H H 0.000 -5.425 1.861 -2.405
CBW H281 H H 0.000 -4.288 3.130 -2.703
CBW C16 C CH2 0.000 -4.740 2.986 -0.022
CBW H161 H H 0.000 -4.528 4.018 -0.312
CBW H162 H H 0.000 -4.454 2.837 1.022
CBW C15 C CH2 0.000 -6.234 2.706 -0.187
CBW H151 H H 0.000 -6.506 2.908 -1.225
CBW H152 H H 0.000 -6.783 3.383 0.470
CBW C14 C CT 0.000 -6.584 1.264 0.159
CBW C27 C CH3 0.000 -6.562 1.144 1.691
CBW H273 H H 0.000 -5.624 1.471 2.060
CBW H272 H H 0.000 -7.331 1.744 2.106
CBW H271 H H 0.000 -6.716 0.133 1.971
CBW C8 C CT 0.000 -8.011 0.934 -0.299
CBW C26 C CH3 0.000 -8.051 1.223 -1.808
CBW H263 H H 0.000 -7.427 0.534 -2.319
CBW H262 H H 0.000 -9.045 1.126 -2.163
CBW H261 H H 0.000 -7.707 2.209 -1.991
CBW C7 C CH2 0.000 -9.020 1.842 0.389
CBW H71C H H 0.000 -8.858 2.867 0.051
CBW H72C H H 0.000 -8.866 1.786 1.468
CBW C6 C CH2 0.000 -10.457 1.409 0.052
CBW H62C H H 0.000 -10.623 1.447 -1.027
CBW H61C H H 0.000 -11.178 2.059 0.552
CBW C20 C CH2 0.000 -3.504 0.438 0.986
CBW H201 H H 0.000 -4.027 1.085 1.693
CBW H202 H H 0.000 -3.608 -0.603 1.300
CBW C18 C CH1 0.000 -4.104 0.613 -0.404
CBW H18 H H 0.000 -3.598 -0.072 -1.099
CBW C13 C C 0.000 -5.587 0.284 -0.379
CBW C12 C C1 0.000 -5.929 -0.914 -0.864
CBW H12 H H 0.000 -5.161 -1.582 -1.217
CBW C11 C C 0.000 -7.339 -1.335 -0.924
CBW O11 O O 0.000 -7.663 -2.278 -1.611
CBW C9 C CH1 0.000 -8.298 -0.543 -0.061
CBW H9 H H 0.000 -8.049 -0.760 0.987
CBW C10 C CT 0.000 -9.752 -0.961 -0.278
CBW C1 C CH2 0.000 -9.914 -2.392 0.267
CBW H12C H H 0.000 -9.573 -2.424 1.304
CBW H11C H H 0.000 -9.313 -3.078 -0.333
CBW C19 C CH3 0.000 -10.134 -0.972 -1.753
CBW H193 H H 0.000 -10.258 0.023 -2.094
CBW H192 H H 0.000 -9.368 -1.444 -2.313
CBW H191 H H 0.000 -11.041 -1.504 -1.879
CBW C5 C CH1 0.000 -10.633 -0.025 0.546
CBW H5 H H 0.000 -10.224 -0.045 1.565
CBW C4 C CT 0.000 -12.086 -0.431 0.672
CBW C24 C CH3 0.000 -12.902 -0.171 -0.591
CBW H243 H H 0.000 -12.711 0.810 -0.939
CBW H242 H H 0.000 -12.629 -0.870 -1.338
CBW H241 H H 0.000 -13.933 -0.274 -0.372
CBW C25 C CH3 0.000 -12.724 0.406 1.808
CBW H253 H H 0.000 -12.666 1.438 1.569
CBW H252 H H 0.000 -13.743 0.132 1.925
CBW H251 H H 0.000 -12.208 0.228 2.717
CBW C3 C CH1 0.000 -12.215 -1.897 1.099
CBW H3 H H 0.000 -11.867 -2.001 2.136
CBW O3 O OH1 0.000 -13.591 -2.285 1.025
CBW HA H H 0.000 -13.683 -3.202 1.319
CBW C2 C CH2 0.000 -11.383 -2.806 0.200
CBW H22C H H 0.000 -11.739 -2.722 -0.829
CBW H21C H H 0.000 -11.487 -3.840 0.536
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
CBW O35 n/a C33 START
CBW C33 O35 C21 .
CBW O34 C33 . .
CBW C21 C33 C20 .
CBW C34 C21 H341 .
CBW H343 C34 . .
CBW H342 C34 . .
CBW H341 C34 . .
CBW C22 C21 C23 .
CBW H221 C22 . .
CBW H222 C22 . .
CBW C23 C22 C17 .
CBW H231 C23 . .
CBW H232 C23 . .
CBW C17 C23 C16 .
CBW C28 C17 H281 .
CBW H283 C28 . .
CBW H282 C28 . .
CBW H281 C28 . .
CBW C16 C17 C15 .
CBW H161 C16 . .
CBW H162 C16 . .
CBW C15 C16 C14 .
CBW H151 C15 . .
CBW H152 C15 . .
CBW C14 C15 C8 .
CBW C27 C14 H271 .
CBW H273 C27 . .
CBW H272 C27 . .
CBW H271 C27 . .
CBW C8 C14 C7 .
CBW C26 C8 H261 .
CBW H263 C26 . .
CBW H262 C26 . .
CBW H261 C26 . .
CBW C7 C8 C6 .
CBW H71C C7 . .
CBW H72C C7 . .
CBW C6 C7 H61C .
CBW H62C C6 . .
CBW H61C C6 . .
CBW C20 C21 C18 .
CBW H201 C20 . .
CBW H202 C20 . .
CBW C18 C20 C13 .
CBW H18 C18 . .
CBW C13 C18 C12 .
CBW C12 C13 C11 .
CBW H12 C12 . .
CBW C11 C12 C9 .
CBW O11 C11 . .
CBW C9 C11 C10 .
CBW H9 C9 . .
CBW C10 C9 C5 .
CBW C1 C10 H11C .
CBW H12C C1 . .
CBW H11C C1 . .
CBW C19 C10 H191 .
CBW H193 C19 . .
CBW H192 C19 . .
CBW H191 C19 . .
CBW C5 C10 C4 .
CBW H5 C5 . .
CBW C4 C5 C3 .
CBW C24 C4 H241 .
CBW H243 C24 . .
CBW H242 C24 . .
CBW H241 C24 . .
CBW C25 C4 H251 .
CBW H253 C25 . .
CBW H252 C25 . .
CBW H251 C25 . .
CBW C3 C4 C2 .
CBW H3 C3 . .
CBW O3 C3 HA .
CBW HA O3 . .
CBW C2 C3 H21C .
CBW H22C C2 . .
CBW H21C C2 . END
CBW C1 C2 . ADD
CBW C5 C6 . ADD
CBW C8 C9 . ADD
CBW C13 C14 . ADD
CBW C17 C18 . 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
CBW C1 C2 single 1.524 0.020
CBW C1 C10 single 1.524 0.020
CBW C2 C3 single 1.524 0.020
CBW C3 C4 single 1.524 0.020
CBW O3 C3 single 1.432 0.020
CBW C4 C5 single 1.524 0.020
CBW C24 C4 single 1.524 0.020
CBW C25 C4 single 1.524 0.020
CBW C5 C6 single 1.524 0.020
CBW C5 C10 single 1.524 0.020
CBW C6 C7 single 1.524 0.020
CBW C7 C8 single 1.524 0.020
CBW C8 C9 single 1.524 0.020
CBW C8 C14 single 1.524 0.020
CBW C26 C8 single 1.524 0.020
CBW C10 C9 single 1.524 0.020
CBW C9 C11 single 1.500 0.020
CBW C19 C10 single 1.524 0.020
CBW C11 C12 single 1.475 0.020
CBW O11 C11 double 1.220 0.020
CBW C12 C13 double 1.340 0.020
CBW C13 C14 single 1.507 0.020
CBW C13 C18 single 1.500 0.020
CBW C14 C15 single 1.524 0.020
CBW C27 C14 single 1.524 0.020
CBW C15 C16 single 1.524 0.020
CBW C16 C17 single 1.524 0.020
CBW C17 C18 single 1.524 0.020
CBW C17 C23 single 1.524 0.020
CBW C28 C17 single 1.524 0.020
CBW C18 C20 single 1.524 0.020
CBW C20 C21 single 1.524 0.020
CBW C22 C21 single 1.524 0.020
CBW C21 C33 single 1.507 0.020
CBW C34 C21 single 1.524 0.020
CBW C23 C22 single 1.524 0.020
CBW O34 C33 deloc 1.250 0.020
CBW C33 O35 deloc 1.250 0.020
CBW H11C C1 single 1.092 0.020
CBW H12C C1 single 1.092 0.020
CBW H21C C2 single 1.092 0.020
CBW H22C C2 single 1.092 0.020
CBW H3 C3 single 1.099 0.020
CBW HA O3 single 0.967 0.020
CBW H5 C5 single 1.099 0.020
CBW H241 C24 single 1.059 0.020
CBW H242 C24 single 1.059 0.020
CBW H243 C24 single 1.059 0.020
CBW H251 C25 single 1.059 0.020
CBW H252 C25 single 1.059 0.020
CBW H253 C25 single 1.059 0.020
CBW H61C C6 single 1.092 0.020
CBW H62C C6 single 1.092 0.020
CBW H71C C7 single 1.092 0.020
CBW H72C C7 single 1.092 0.020
CBW H9 C9 single 1.099 0.020
CBW H261 C26 single 1.059 0.020
CBW H262 C26 single 1.059 0.020
CBW H263 C26 single 1.059 0.020
CBW H191 C19 single 1.059 0.020
CBW H192 C19 single 1.059 0.020
CBW H193 C19 single 1.059 0.020
CBW H12 C12 single 1.077 0.020
CBW H18 C18 single 1.099 0.020
CBW H151 C15 single 1.092 0.020
CBW H152 C15 single 1.092 0.020
CBW H271 C27 single 1.059 0.020
CBW H272 C27 single 1.059 0.020
CBW H273 C27 single 1.059 0.020
CBW H161 C16 single 1.092 0.020
CBW H162 C16 single 1.092 0.020
CBW H231 C23 single 1.092 0.020
CBW H232 C23 single 1.092 0.020
CBW H281 C28 single 1.059 0.020
CBW H282 C28 single 1.059 0.020
CBW H283 C28 single 1.059 0.020
CBW H201 C20 single 1.092 0.020
CBW H202 C20 single 1.092 0.020
CBW H221 C22 single 1.092 0.020
CBW H222 C22 single 1.092 0.020
CBW H341 C34 single 1.059 0.020
CBW H342 C34 single 1.059 0.020
CBW H343 C34 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
CBW O35 C33 O34 123.000 3.000
CBW O35 C33 C21 118.500 3.000
CBW O34 C33 C21 118.500 3.000
CBW C33 C21 C34 109.470 3.000
CBW C33 C21 C22 109.470 3.000
CBW C33 C21 C20 109.470 3.000
CBW C34 C21 C22 111.000 3.000
CBW C34 C21 C20 111.000 3.000
CBW C22 C21 C20 111.000 3.000
CBW C21 C34 H343 109.470 3.000
CBW C21 C34 H342 109.470 3.000
CBW C21 C34 H341 109.470 3.000
CBW H343 C34 H342 109.470 3.000
CBW H343 C34 H341 109.470 3.000
CBW H342 C34 H341 109.470 3.000
CBW C21 C22 H221 109.470 3.000
CBW C21 C22 H222 109.470 3.000
CBW C21 C22 C23 111.000 3.000
CBW H221 C22 H222 107.900 3.000
CBW H221 C22 C23 109.470 3.000
CBW H222 C22 C23 109.470 3.000
CBW C22 C23 H231 109.470 3.000
CBW C22 C23 H232 109.470 3.000
CBW C22 C23 C17 111.000 3.000
CBW H231 C23 H232 107.900 3.000
CBW H231 C23 C17 109.470 3.000
CBW H232 C23 C17 109.470 3.000
CBW C23 C17 C28 111.000 3.000
CBW C23 C17 C16 111.000 3.000
CBW C23 C17 C18 111.000 3.000
CBW C28 C17 C16 111.000 3.000
CBW C28 C17 C18 111.000 3.000
CBW C16 C17 C18 111.000 3.000
CBW C17 C28 H283 109.470 3.000
CBW C17 C28 H282 109.470 3.000
CBW C17 C28 H281 109.470 3.000
CBW H283 C28 H282 109.470 3.000
CBW H283 C28 H281 109.470 3.000
CBW H282 C28 H281 109.470 3.000
CBW C17 C16 H161 109.470 3.000
CBW C17 C16 H162 109.470 3.000
CBW C17 C16 C15 111.000 3.000
CBW H161 C16 H162 107.900 3.000
CBW H161 C16 C15 109.470 3.000
CBW H162 C16 C15 109.470 3.000
CBW C16 C15 H151 109.470 3.000
CBW C16 C15 H152 109.470 3.000
CBW C16 C15 C14 111.000 3.000
CBW H151 C15 H152 107.900 3.000
CBW H151 C15 C14 109.470 3.000
CBW H152 C15 C14 109.470 3.000
CBW C15 C14 C27 111.000 3.000
CBW C15 C14 C8 111.000 3.000
CBW C15 C14 C13 109.470 3.000
CBW C27 C14 C8 111.000 3.000
CBW C27 C14 C13 109.470 3.000
CBW C8 C14 C13 111.000 3.000
CBW C14 C27 H273 109.470 3.000
CBW C14 C27 H272 109.470 3.000
CBW C14 C27 H271 109.470 3.000
CBW H273 C27 H272 109.470 3.000
CBW H273 C27 H271 109.470 3.000
CBW H272 C27 H271 109.470 3.000
CBW C14 C8 C26 111.000 3.000
CBW C14 C8 C7 111.000 3.000
CBW C14 C8 C9 111.000 3.000
CBW C26 C8 C7 111.000 3.000
CBW C26 C8 C9 111.000 3.000
CBW C7 C8 C9 111.000 3.000
CBW C8 C26 H263 109.470 3.000
CBW C8 C26 H262 109.470 3.000
CBW C8 C26 H261 109.470 3.000
CBW H263 C26 H262 109.470 3.000
CBW H263 C26 H261 109.470 3.000
CBW H262 C26 H261 109.470 3.000
CBW C8 C7 H71C 109.470 3.000
CBW C8 C7 H72C 109.470 3.000
CBW C8 C7 C6 111.000 3.000
CBW H71C C7 H72C 107.900 3.000
CBW H71C C7 C6 109.470 3.000
CBW H72C C7 C6 109.470 3.000
CBW C7 C6 H62C 109.470 3.000
CBW C7 C6 H61C 109.470 3.000
CBW C7 C6 C5 111.000 3.000
CBW H62C C6 H61C 107.900 3.000
CBW H62C C6 C5 109.470 3.000
CBW H61C C6 C5 109.470 3.000
CBW C21 C20 H201 109.470 3.000
CBW C21 C20 H202 109.470 3.000
CBW C21 C20 C18 111.000 3.000
CBW H201 C20 H202 107.900 3.000
CBW H201 C20 C18 109.470 3.000
CBW H202 C20 C18 109.470 3.000
CBW C20 C18 H18 108.340 3.000
CBW C20 C18 C13 109.470 3.000
CBW C20 C18 C17 111.000 3.000
CBW H18 C18 C13 108.810 3.000
CBW H18 C18 C17 108.340 3.000
CBW C13 C18 C17 109.470 3.000
CBW C18 C13 C12 120.000 3.000
CBW C18 C13 C14 120.000 3.000
CBW C12 C13 C14 120.000 3.000
CBW C13 C12 H12 120.000 3.000
CBW C13 C12 C11 120.000 3.000
CBW H12 C12 C11 120.000 3.000
CBW C12 C11 O11 120.500 3.000
CBW C12 C11 C9 120.000 3.000
CBW O11 C11 C9 120.500 3.000
CBW C11 C9 H9 108.810 3.000
CBW C11 C9 C10 109.470 3.000
CBW C11 C9 C8 109.470 3.000
CBW H9 C9 C10 108.340 3.000
CBW H9 C9 C8 108.340 3.000
CBW C10 C9 C8 109.500 3.000
CBW C9 C10 C1 111.000 3.000
CBW C9 C10 C19 111.000 3.000
CBW C9 C10 C5 111.000 3.000
CBW C1 C10 C19 111.000 3.000
CBW C1 C10 C5 111.000 3.000
CBW C19 C10 C5 111.000 3.000
CBW C10 C1 H12C 109.470 3.000
CBW C10 C1 H11C 109.470 3.000
CBW C10 C1 C2 111.000 3.000
CBW H12C C1 H11C 107.900 3.000
CBW H12C C1 C2 109.470 3.000
CBW H11C C1 C2 109.470 3.000
CBW C10 C19 H193 109.470 3.000
CBW C10 C19 H192 109.470 3.000
CBW C10 C19 H191 109.470 3.000
CBW H193 C19 H192 109.470 3.000
CBW H193 C19 H191 109.470 3.000
CBW H192 C19 H191 109.470 3.000
CBW C10 C5 H5 108.340 3.000
CBW C10 C5 C4 109.500 3.000
CBW C10 C5 C6 111.000 3.000
CBW H5 C5 C4 108.340 3.000
CBW H5 C5 C6 108.340 3.000
CBW C4 C5 C6 111.000 3.000
CBW C5 C4 C24 111.000 3.000
CBW C5 C4 C25 111.000 3.000
CBW C5 C4 C3 111.000 3.000
CBW C24 C4 C25 111.000 3.000
CBW C24 C4 C3 111.000 3.000
CBW C25 C4 C3 111.000 3.000
CBW C4 C24 H243 109.470 3.000
CBW C4 C24 H242 109.470 3.000
CBW C4 C24 H241 109.470 3.000
CBW H243 C24 H242 109.470 3.000
CBW H243 C24 H241 109.470 3.000
CBW H242 C24 H241 109.470 3.000
CBW C4 C25 H253 109.470 3.000
CBW C4 C25 H252 109.470 3.000
CBW C4 C25 H251 109.470 3.000
CBW H253 C25 H252 109.470 3.000
CBW H253 C25 H251 109.470 3.000
CBW H252 C25 H251 109.470 3.000
CBW C4 C3 H3 108.340 3.000
CBW C4 C3 O3 109.470 3.000
CBW C4 C3 C2 111.000 3.000
CBW H3 C3 O3 109.470 3.000
CBW H3 C3 C2 108.340 3.000
CBW O3 C3 C2 109.470 3.000
CBW C3 O3 HA 109.470 3.000
CBW C3 C2 H22C 109.470 3.000
CBW C3 C2 H21C 109.470 3.000
CBW C3 C2 C1 111.000 3.000
CBW H22C C2 H21C 107.900 3.000
CBW H22C C2 C1 109.470 3.000
CBW H21C C2 C1 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
CBW var_1 O35 C33 C21 C20 179.997 20.000 1
CBW var_2 C33 C21 C34 H341 -60.395 20.000 1
CBW var_3 C33 C21 C22 C23 60.000 20.000 1
CBW var_4 C21 C22 C23 C17 60.000 20.000 3
CBW var_5 C22 C23 C17 C16 60.000 20.000 1
CBW var_6 C23 C17 C18 C20 60.000 20.000 1
CBW var_7 C23 C17 C28 H281 -60.471 20.000 1
CBW var_8 C23 C17 C16 C15 180.000 20.000 1
CBW var_9 C17 C16 C15 C14 60.000 20.000 3
CBW var_10 C16 C15 C14 C8 180.000 20.000 1
CBW var_11 C15 C14 C27 H271 -174.975 20.000 1
CBW var_12 C15 C14 C8 C7 -60.000 20.000 1
CBW var_13 C14 C8 C9 C11 -60.000 20.000 1
CBW var_14 C14 C8 C26 H261 -53.150 20.000 1
CBW var_15 C14 C8 C7 C6 180.000 20.000 1
CBW var_16 C8 C7 C6 C5 60.000 20.000 3
CBW var_17 C33 C21 C20 C18 -60.000 20.000 1
CBW var_18 C21 C20 C18 C13 180.000 20.000 3
CBW var_19 C20 C18 C13 C12 -90.000 20.000 3
CBW var_20 C18 C13 C14 C15 30.000 20.000 1
CBW var_21 C18 C13 C12 C11 180.000 20.000 1
CBW var_22 C13 C12 C11 C9 -30.000 20.000 1
CBW var_23 C12 C11 C9 C10 180.000 20.000 3
CBW var_24 C11 C9 C10 C5 180.000 20.000 1
CBW var_25 C9 C10 C1 C2 180.000 20.000 1
CBW var_26 C10 C1 C2 C3 -60.000 20.000 3
CBW var_27 C9 C10 C19 H191 164.977 20.000 1
CBW var_28 C9 C10 C5 C4 180.000 20.000 1
CBW var_29 C10 C5 C6 C7 -60.000 20.000 3
CBW var_30 C10 C5 C4 C3 60.000 20.000 1
CBW var_31 C5 C4 C24 H241 -167.686 20.000 1
CBW var_32 C5 C4 C25 H251 -59.335 20.000 1
CBW var_33 C5 C4 C3 C2 -60.000 20.000 1
CBW var_34 C4 C3 O3 HA -178.295 20.000 1
CBW var_35 C4 C3 C2 C1 60.000 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
CBW chir_01 C3 C2 C4 O3 negativ
CBW chir_02 C4 C3 C5 C24 negativ
CBW chir_03 C5 C4 C6 C10 positiv
CBW chir_04 C8 C7 C9 C14 positiv
CBW chir_05 C9 C8 C10 C11 negativ
CBW chir_06 C10 C1 C5 C9 negativ
CBW chir_07 C14 C8 C13 C15 negativ
CBW chir_08 C17 C16 C18 C23 positiv
CBW chir_09 C18 C13 C17 C20 negativ
CBW chir_10 C21 C20 C22 C33 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
CBW plan-1 C11 0.020
CBW plan-1 C9 0.020
CBW plan-1 C12 0.020
CBW plan-1 O11 0.020
CBW plan-1 H12 0.020
CBW plan-2 C12 0.020
CBW plan-2 C11 0.020
CBW plan-2 C13 0.020
CBW plan-2 H12 0.020
CBW plan-3 C13 0.020
CBW plan-3 C12 0.020
CBW plan-3 C14 0.020
CBW plan-3 C18 0.020
CBW plan-3 H12 0.020
CBW plan-4 C33 0.020
CBW plan-4 C21 0.020
CBW plan-4 O34 0.020
CBW plan-4 O35 0.020
# ------------------------------------------------------
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