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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
HBB HBB 'N-{(2R)-2-HYDROXY-2-[(8S,11S)-8-ISOP' non-polymer 83 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HBB
#
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
HBB O34 O OS 0.000 0.000 0.000 0.000
HBB S32 S ST 0.000 -1.371 0.203 0.314
HBB O33 O OS 0.000 -2.054 -0.370 1.421
HBB C35 C CR6 0.000 -1.572 1.946 0.477
HBB C40 C CR16 0.000 -0.674 2.804 -0.128
HBB H40 H H 0.000 0.155 2.406 -0.700
HBB C39 C CR16 0.000 -0.835 4.172 -0.004
HBB H39 H H 0.000 -0.136 4.845 -0.483
HBB C38 C CR16 0.000 -1.889 4.680 0.733
HBB H38 H H 0.000 -2.013 5.751 0.833
HBB C37 C CR16 0.000 -2.783 3.821 1.342
HBB H37 H H 0.000 -3.608 4.219 1.920
HBB C36 C CR16 0.000 -2.625 2.454 1.215
HBB H36 H H 0.000 -3.326 1.780 1.692
HBB N26 N N 0.000 -2.215 -0.271 -1.029
HBB C27 C CH2 0.000 -1.557 -0.293 -2.337
HBB H271 H H 0.000 -0.725 0.414 -2.338
HBB H272 H H 0.000 -2.275 -0.010 -3.110
HBB C28 C CH2 0.000 -1.032 -1.703 -2.620
HBB H281 H H 0.000 -1.874 -2.393 -2.711
HBB H282 H H 0.000 -0.389 -2.022 -1.797
HBB C29 C CH1 0.000 -0.231 -1.697 -3.923
HBB H29 H H 0.000 0.562 -0.938 -3.863
HBB C31 C CH3 0.000 -1.163 -1.370 -5.093
HBB H313 H H 0.000 -0.609 -1.366 -5.996
HBB H312 H H 0.000 -1.928 -2.101 -5.152
HBB H311 H H 0.000 -1.598 -0.416 -4.943
HBB C30 C CH3 0.000 0.397 -3.075 -4.142
HBB H303 H H 0.000 1.042 -3.302 -3.333
HBB H302 H H 0.000 -0.366 -3.807 -4.200
HBB H301 H H 0.000 0.952 -3.072 -5.044
HBB C25 C CH2 0.000 -3.621 -0.666 -0.909
HBB H251 H H 0.000 -3.815 -1.016 0.107
HBB H252 H H 0.000 -3.835 -1.469 -1.617
HBB C23 C CH1 0.000 -4.517 0.536 -1.215
HBB H23 H H 0.000 -4.236 1.377 -0.565
HBB O24 O OH1 0.000 -4.354 0.916 -2.583
HBB H24 H H 0.000 -4.601 0.176 -3.154
HBB C1 C CH1 0.000 -5.978 0.161 -0.960
HBB H1 H H 0.000 -6.260 -0.679 -1.610
HBB N22 N NH1 0.000 -6.147 -0.226 0.442
HBB H22 H H 0.000 -6.212 0.486 1.156
HBB C20 C C 0.000 -6.217 -1.526 0.785
HBB O21 O O 0.000 -6.141 -2.383 -0.069
HBB C16 C CH1 0.000 -6.390 -1.917 2.231
HBB H16 H H 0.000 -5.980 -1.128 2.878
HBB C17 C CH1 0.000 -5.658 -3.234 2.501
HBB H17 H H 0.000 -6.020 -4.002 1.804
HBB C18 C CH3 0.000 -5.928 -3.681 3.939
HBB H183 H H 0.000 -5.341 -4.535 4.160
HBB H182 H H 0.000 -5.677 -2.898 4.607
HBB H181 H H 0.000 -6.954 -3.922 4.048
HBB C19 C CH3 0.000 -4.155 -3.032 2.302
HBB H193 H H 0.000 -3.648 -3.943 2.489
HBB H192 H H 0.000 -3.967 -2.723 1.306
HBB H191 H H 0.000 -3.805 -2.290 2.973
HBB N15 N NH1 0.000 -7.832 -2.085 2.509
HBB H15 H H 0.000 -8.430 -2.642 1.917
HBB C13 C C 0.000 -8.305 -1.441 3.615
HBB O14 O O 0.000 -7.562 -0.780 4.309
HBB C12 C CH2 0.000 -9.768 -1.564 3.960
HBB H121 H H 0.000 -9.872 -2.046 4.935
HBB H122 H H 0.000 -10.271 -2.167 3.202
HBB C11 C CH2 0.000 -10.399 -0.172 4.008
HBB H111 H H 0.000 -9.612 0.585 3.972
HBB H112 H H 0.000 -10.966 -0.062 4.935
HBB C10 C CH2 0.000 -11.335 0.007 2.811
HBB H101 H H 0.000 -12.364 -0.183 3.124
HBB H102 H H 0.000 -11.059 -0.698 2.025
HBB O9 O O2 0.000 -11.225 1.343 2.315
HBB C6 C CR6 0.000 -10.178 1.353 1.450
HBB C7 C CR16 0.000 -10.113 0.417 0.427
HBB H7 H H 0.000 -10.899 -0.320 0.317
HBB C8 C CR16 0.000 -9.046 0.425 -0.449
HBB H8 H H 0.000 -8.996 -0.306 -1.247
HBB C5 C CR16 0.000 -9.171 2.298 1.585
HBB H5 H H 0.000 -9.221 3.033 2.379
HBB C4 C CR16 0.000 -8.105 2.301 0.706
HBB H4 H H 0.000 -7.318 3.038 0.812
HBB C3 C CR6 0.000 -8.042 1.365 -0.309
HBB C2 C CH2 0.000 -6.875 1.365 -1.263
HBB H22A H H 0.000 -6.303 2.287 -1.141
HBB H21 H H 0.000 -7.242 1.299 -2.289
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
HBB O34 n/a S32 START
HBB S32 O34 N26 .
HBB O33 S32 . .
HBB C35 S32 C40 .
HBB C40 C35 C39 .
HBB H40 C40 . .
HBB C39 C40 C38 .
HBB H39 C39 . .
HBB C38 C39 C37 .
HBB H38 C38 . .
HBB C37 C38 C36 .
HBB H37 C37 . .
HBB C36 C37 H36 .
HBB H36 C36 . .
HBB N26 S32 C25 .
HBB C27 N26 C28 .
HBB H271 C27 . .
HBB H272 C27 . .
HBB C28 C27 C29 .
HBB H281 C28 . .
HBB H282 C28 . .
HBB C29 C28 C30 .
HBB H29 C29 . .
HBB C31 C29 H311 .
HBB H313 C31 . .
HBB H312 C31 . .
HBB H311 C31 . .
HBB C30 C29 H301 .
HBB H303 C30 . .
HBB H302 C30 . .
HBB H301 C30 . .
HBB C25 N26 C23 .
HBB H251 C25 . .
HBB H252 C25 . .
HBB C23 C25 C1 .
HBB H23 C23 . .
HBB O24 C23 H24 .
HBB H24 O24 . .
HBB C1 C23 N22 .
HBB H1 C1 . .
HBB N22 C1 C20 .
HBB H22 N22 . .
HBB C20 N22 C16 .
HBB O21 C20 . .
HBB C16 C20 N15 .
HBB H16 C16 . .
HBB C17 C16 C19 .
HBB H17 C17 . .
HBB C18 C17 H181 .
HBB H183 C18 . .
HBB H182 C18 . .
HBB H181 C18 . .
HBB C19 C17 H191 .
HBB H193 C19 . .
HBB H192 C19 . .
HBB H191 C19 . .
HBB N15 C16 C13 .
HBB H15 N15 . .
HBB C13 N15 C12 .
HBB O14 C13 . .
HBB C12 C13 C11 .
HBB H121 C12 . .
HBB H122 C12 . .
HBB C11 C12 C10 .
HBB H111 C11 . .
HBB H112 C11 . .
HBB C10 C11 O9 .
HBB H101 C10 . .
HBB H102 C10 . .
HBB O9 C10 C6 .
HBB C6 O9 C5 .
HBB C7 C6 C8 .
HBB H7 C7 . .
HBB C8 C7 H8 .
HBB H8 C8 . .
HBB C5 C6 C4 .
HBB H5 C5 . .
HBB C4 C5 C3 .
HBB H4 C4 . .
HBB C3 C4 C2 .
HBB C2 C3 H21 .
HBB H22A C2 . .
HBB H21 C2 . END
HBB C1 C2 . ADD
HBB C3 C8 . ADD
HBB C35 C36 . 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
HBB C1 C2 single 1.524 0.020
HBB N22 C1 single 1.450 0.020
HBB C1 C23 single 1.524 0.020
HBB H1 C1 single 1.099 0.020
HBB C2 C3 single 1.511 0.020
HBB H21 C2 single 1.092 0.020
HBB H22A C2 single 1.092 0.020
HBB C3 C8 double 1.390 0.020
HBB C3 C4 single 1.390 0.020
HBB C8 C7 single 1.390 0.020
HBB C7 C6 double 1.390 0.020
HBB H7 C7 single 1.083 0.020
HBB H8 C8 single 1.083 0.020
HBB C10 C11 single 1.524 0.020
HBB O9 C10 single 1.426 0.020
HBB H101 C10 single 1.092 0.020
HBB H102 C10 single 1.092 0.020
HBB C11 C12 single 1.524 0.020
HBB H111 C11 single 1.092 0.020
HBB H112 C11 single 1.092 0.020
HBB C12 C13 single 1.510 0.020
HBB H121 C12 single 1.092 0.020
HBB H122 C12 single 1.092 0.020
HBB O14 C13 double 1.220 0.020
HBB C13 N15 single 1.330 0.020
HBB C16 C20 single 1.500 0.020
HBB N15 C16 single 1.450 0.020
HBB C17 C16 single 1.524 0.020
HBB H16 C16 single 1.099 0.020
HBB C19 C17 single 1.524 0.020
HBB H191 C19 single 1.059 0.020
HBB H192 C19 single 1.059 0.020
HBB H193 C19 single 1.059 0.020
HBB O21 C20 double 1.220 0.020
HBB C20 N22 single 1.330 0.020
HBB C27 N26 single 1.455 0.020
HBB C25 N26 single 1.455 0.020
HBB N26 S32 single 1.520 0.020
HBB C28 C27 single 1.524 0.020
HBB H271 C27 single 1.092 0.020
HBB H272 C27 single 1.092 0.020
HBB C30 C29 single 1.524 0.020
HBB H301 C30 single 1.059 0.020
HBB H302 C30 single 1.059 0.020
HBB H303 C30 single 1.059 0.020
HBB C31 C29 single 1.524 0.020
HBB H311 C31 single 1.059 0.020
HBB H312 C31 single 1.059 0.020
HBB H313 C31 single 1.059 0.020
HBB C35 S32 single 1.595 0.020
HBB C35 C36 double 1.390 0.020
HBB C40 C35 single 1.390 0.020
HBB C4 C5 double 1.390 0.020
HBB H4 C4 single 1.083 0.020
HBB C5 C6 single 1.390 0.020
HBB H5 C5 single 1.083 0.020
HBB C6 O9 single 1.370 0.020
HBB H15 N15 single 1.010 0.020
HBB C18 C17 single 1.524 0.020
HBB H17 C17 single 1.099 0.020
HBB H181 C18 single 1.059 0.020
HBB H182 C18 single 1.059 0.020
HBB H183 C18 single 1.059 0.020
HBB H22 N22 single 1.010 0.020
HBB O24 C23 single 1.432 0.020
HBB C23 C25 single 1.524 0.020
HBB H23 C23 single 1.099 0.020
HBB H24 O24 single 0.967 0.020
HBB H251 C25 single 1.092 0.020
HBB H252 C25 single 1.092 0.020
HBB C29 C28 single 1.524 0.020
HBB H281 C28 single 1.092 0.020
HBB H282 C28 single 1.092 0.020
HBB H29 C29 single 1.099 0.020
HBB O33 S32 double 1.436 0.020
HBB S32 O34 double 1.436 0.020
HBB C36 C37 single 1.390 0.020
HBB H36 C36 single 1.083 0.020
HBB C37 C38 double 1.390 0.020
HBB H37 C37 single 1.083 0.020
HBB C38 C39 single 1.390 0.020
HBB H38 C38 single 1.083 0.020
HBB C39 C40 double 1.390 0.020
HBB H39 C39 single 1.083 0.020
HBB H40 C40 single 1.083 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
HBB O34 S32 O33 109.500 3.000
HBB O34 S32 C35 109.500 3.000
HBB O34 S32 N26 109.500 3.000
HBB O33 S32 C35 109.500 3.000
HBB O33 S32 N26 109.500 3.000
HBB C35 S32 N26 109.500 3.000
HBB S32 C35 C40 120.000 3.000
HBB S32 C35 C36 120.000 3.000
HBB C40 C35 C36 120.000 3.000
HBB C35 C40 H40 120.000 3.000
HBB C35 C40 C39 120.000 3.000
HBB H40 C40 C39 120.000 3.000
HBB C40 C39 H39 120.000 3.000
HBB C40 C39 C38 120.000 3.000
HBB H39 C39 C38 120.000 3.000
HBB C39 C38 H38 120.000 3.000
HBB C39 C38 C37 120.000 3.000
HBB H38 C38 C37 120.000 3.000
HBB C38 C37 H37 120.000 3.000
HBB C38 C37 C36 120.000 3.000
HBB H37 C37 C36 120.000 3.000
HBB C37 C36 H36 120.000 3.000
HBB C37 C36 C35 120.000 3.000
HBB H36 C36 C35 120.000 3.000
HBB S32 N26 C27 120.000 3.000
HBB S32 N26 C25 120.000 3.000
HBB C27 N26 C25 120.000 3.000
HBB N26 C27 H271 109.470 3.000
HBB N26 C27 H272 109.470 3.000
HBB N26 C27 C28 105.000 3.000
HBB H271 C27 H272 107.900 3.000
HBB H271 C27 C28 109.470 3.000
HBB H272 C27 C28 109.470 3.000
HBB C27 C28 H281 109.470 3.000
HBB C27 C28 H282 109.470 3.000
HBB C27 C28 C29 111.000 3.000
HBB H281 C28 H282 107.900 3.000
HBB H281 C28 C29 109.470 3.000
HBB H282 C28 C29 109.470 3.000
HBB C28 C29 H29 108.340 3.000
HBB C28 C29 C31 111.000 3.000
HBB C28 C29 C30 111.000 3.000
HBB H29 C29 C31 108.340 3.000
HBB H29 C29 C30 108.340 3.000
HBB C31 C29 C30 111.000 3.000
HBB C29 C31 H313 109.470 3.000
HBB C29 C31 H312 109.470 3.000
HBB C29 C31 H311 109.470 3.000
HBB H313 C31 H312 109.470 3.000
HBB H313 C31 H311 109.470 3.000
HBB H312 C31 H311 109.470 3.000
HBB C29 C30 H303 109.470 3.000
HBB C29 C30 H302 109.470 3.000
HBB C29 C30 H301 109.470 3.000
HBB H303 C30 H302 109.470 3.000
HBB H303 C30 H301 109.470 3.000
HBB H302 C30 H301 109.470 3.000
HBB N26 C25 H251 109.470 3.000
HBB N26 C25 H252 109.470 3.000
HBB N26 C25 C23 105.000 3.000
HBB H251 C25 H252 107.900 3.000
HBB H251 C25 C23 109.470 3.000
HBB H252 C25 C23 109.470 3.000
HBB C25 C23 H23 108.340 3.000
HBB C25 C23 O24 109.470 3.000
HBB C25 C23 C1 111.000 3.000
HBB H23 C23 O24 109.470 3.000
HBB H23 C23 C1 108.340 3.000
HBB O24 C23 C1 109.470 3.000
HBB C23 O24 H24 109.470 3.000
HBB C23 C1 H1 108.340 3.000
HBB C23 C1 N22 110.000 3.000
HBB C23 C1 C2 111.000 3.000
HBB H1 C1 N22 108.550 3.000
HBB H1 C1 C2 108.340 3.000
HBB N22 C1 C2 110.000 3.000
HBB C1 N22 H22 118.500 3.000
HBB C1 N22 C20 121.500 3.000
HBB H22 N22 C20 120.000 3.000
HBB N22 C20 O21 123.000 3.000
HBB N22 C20 C16 116.500 3.000
HBB O21 C20 C16 120.500 3.000
HBB C20 C16 H16 108.810 3.000
HBB C20 C16 C17 109.470 3.000
HBB C20 C16 N15 111.600 3.000
HBB H16 C16 C17 108.340 3.000
HBB H16 C16 N15 108.550 3.000
HBB C17 C16 N15 110.000 3.000
HBB C16 C17 H17 108.340 3.000
HBB C16 C17 C18 111.000 3.000
HBB C16 C17 C19 111.000 3.000
HBB H17 C17 C18 108.340 3.000
HBB H17 C17 C19 108.340 3.000
HBB C18 C17 C19 111.000 3.000
HBB C17 C18 H183 109.470 3.000
HBB C17 C18 H182 109.470 3.000
HBB C17 C18 H181 109.470 3.000
HBB H183 C18 H182 109.470 3.000
HBB H183 C18 H181 109.470 3.000
HBB H182 C18 H181 109.470 3.000
HBB C17 C19 H193 109.470 3.000
HBB C17 C19 H192 109.470 3.000
HBB C17 C19 H191 109.470 3.000
HBB H193 C19 H192 109.470 3.000
HBB H193 C19 H191 109.470 3.000
HBB H192 C19 H191 109.470 3.000
HBB C16 N15 H15 118.500 3.000
HBB C16 N15 C13 121.500 3.000
HBB H15 N15 C13 120.000 3.000
HBB N15 C13 O14 123.000 3.000
HBB N15 C13 C12 116.500 3.000
HBB O14 C13 C12 120.500 3.000
HBB C13 C12 H121 109.470 3.000
HBB C13 C12 H122 109.470 3.000
HBB C13 C12 C11 109.470 3.000
HBB H121 C12 H122 107.900 3.000
HBB H121 C12 C11 109.470 3.000
HBB H122 C12 C11 109.470 3.000
HBB C12 C11 H111 109.470 3.000
HBB C12 C11 H112 109.470 3.000
HBB C12 C11 C10 111.000 3.000
HBB H111 C11 H112 107.900 3.000
HBB H111 C11 C10 109.470 3.000
HBB H112 C11 C10 109.470 3.000
HBB C11 C10 H101 109.470 3.000
HBB C11 C10 H102 109.470 3.000
HBB C11 C10 O9 109.470 3.000
HBB H101 C10 H102 107.900 3.000
HBB H101 C10 O9 109.470 3.000
HBB H102 C10 O9 109.470 3.000
HBB C10 O9 C6 120.000 3.000
HBB O9 C6 C7 120.000 3.000
HBB O9 C6 C5 120.000 3.000
HBB C7 C6 C5 120.000 3.000
HBB C6 C7 H7 120.000 3.000
HBB C6 C7 C8 120.000 3.000
HBB H7 C7 C8 120.000 3.000
HBB C7 C8 H8 120.000 3.000
HBB C7 C8 C3 120.000 3.000
HBB H8 C8 C3 120.000 3.000
HBB C6 C5 H5 120.000 3.000
HBB C6 C5 C4 120.000 3.000
HBB H5 C5 C4 120.000 3.000
HBB C5 C4 H4 120.000 3.000
HBB C5 C4 C3 120.000 3.000
HBB H4 C4 C3 120.000 3.000
HBB C4 C3 C2 120.000 3.000
HBB C4 C3 C8 120.000 3.000
HBB C2 C3 C8 120.000 3.000
HBB C3 C2 H22A 109.470 3.000
HBB C3 C2 H21 109.470 3.000
HBB C3 C2 C1 109.470 3.000
HBB H22A C2 H21 107.900 3.000
HBB H22A C2 C1 109.470 3.000
HBB H21 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
HBB var_1 O34 S32 C35 C40 22.352 20.000 1
HBB CONST_1 S32 C35 C36 C37 180.000 0.000 0
HBB CONST_2 S32 C35 C40 C39 180.000 0.000 0
HBB CONST_3 C35 C40 C39 C38 0.000 0.000 0
HBB CONST_4 C40 C39 C38 C37 0.000 0.000 0
HBB CONST_5 C39 C38 C37 C36 0.000 0.000 0
HBB CONST_6 C38 C37 C36 C35 0.000 0.000 0
HBB var_2 O34 S32 N26 C25 157.403 20.000 1
HBB var_3 S32 N26 C27 C28 94.991 20.000 1
HBB var_4 N26 C27 C28 C29 -174.707 20.000 3
HBB var_5 C27 C28 C29 C30 175.034 20.000 3
HBB var_6 C28 C29 C31 H311 60.019 20.000 3
HBB var_7 C28 C29 C30 H301 179.991 20.000 3
HBB var_8 S32 N26 C25 C23 94.876 20.000 1
HBB var_9 N26 C25 C23 C1 -174.654 20.000 3
HBB var_10 C25 C23 O24 H24 60.010 20.000 1
HBB var_11 C25 C23 C1 N22 60.106 20.000 3
HBB var_12 C23 C1 C2 C3 -145.639 20.000 3
HBB var_13 C23 C1 N22 C20 -101.322 20.000 3
HBB CONST_7 C1 N22 C20 C16 180.000 0.000 0
HBB var_14 N22 C20 C16 N15 93.314 20.000 3
HBB var_15 C20 C16 C17 C19 64.391 20.000 3
HBB var_16 C16 C17 C18 H181 66.068 20.000 3
HBB var_17 C16 C17 C19 H191 59.955 20.000 3
HBB var_18 C20 C16 N15 C13 -130.614 20.000 3
HBB CONST_8 C16 N15 C13 C12 180.000 0.000 0
HBB var_19 N15 C13 C12 C11 -121.971 20.000 3
HBB var_20 C13 C12 C11 C10 109.294 20.000 3
HBB var_21 C12 C11 C10 O9 -141.653 20.000 3
HBB var_22 C11 C10 O9 C6 85.644 20.000 1
HBB var_23 C10 O9 C6 C5 -128.364 20.000 1
HBB CONST_9 O9 C6 C7 C8 180.000 0.000 0
HBB CONST_10 C6 C7 C8 C3 0.000 0.000 0
HBB CONST_11 O9 C6 C5 C4 180.000 0.000 0
HBB CONST_12 C6 C5 C4 C3 0.000 0.000 0
HBB CONST_13 C5 C4 C3 C2 180.000 0.000 0
HBB CONST_14 C4 C3 C8 C7 0.000 0.000 0
HBB var_24 C4 C3 C2 C1 107.812 20.000 2
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
HBB chir_01 C1 C2 N22 C23 positiv
HBB chir_02 C16 C20 N15 C17 negativ
HBB chir_03 C17 C16 C19 C18 negativ
HBB chir_04 C23 C1 O24 C25 positiv
HBB chir_05 C29 C30 C31 C28 negativ
HBB chir_06 S32 N26 C35 O33 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
HBB plan-1 C3 0.020
HBB plan-1 C2 0.020
HBB plan-1 C8 0.020
HBB plan-1 C4 0.020
HBB plan-1 C7 0.020
HBB plan-1 C5 0.020
HBB plan-1 C6 0.020
HBB plan-1 H7 0.020
HBB plan-1 H8 0.020
HBB plan-1 H4 0.020
HBB plan-1 H5 0.020
HBB plan-1 O9 0.020
HBB plan-2 C13 0.020
HBB plan-2 C12 0.020
HBB plan-2 O14 0.020
HBB plan-2 N15 0.020
HBB plan-2 H15 0.020
HBB plan-3 C20 0.020
HBB plan-3 C16 0.020
HBB plan-3 O21 0.020
HBB plan-3 N22 0.020
HBB plan-3 H22 0.020
HBB plan-4 N26 0.020
HBB plan-4 C27 0.020
HBB plan-4 C25 0.020
HBB plan-4 S32 0.020
HBB plan-5 C35 0.020
HBB plan-5 S32 0.020
HBB plan-5 C36 0.020
HBB plan-5 C40 0.020
HBB plan-5 C37 0.020
HBB plan-5 C38 0.020
HBB plan-5 C39 0.020
HBB plan-5 H36 0.020
HBB plan-5 H37 0.020
HBB plan-5 H38 0.020
HBB plan-5 H39 0.020
HBB plan-5 H40 0.020
HBB plan-6 N15 0.020
HBB plan-6 C13 0.020
HBB plan-6 C16 0.020
HBB plan-6 H15 0.020
HBB plan-7 N22 0.020
HBB plan-7 C1 0.020
HBB plan-7 C20 0.020
HBB plan-7 H22 0.020
# ------------------------------------------------------
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