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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
0BI 0BI '(4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-m' non-polymer 87 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_0BI
#
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
0BI O51 O O 0.000 0.000 0.000 0.000
0BI C50 C C 0.000 0.033 -1.212 0.097
0BI N1 N NH1 0.000 -1.082 -1.908 0.482
0BI HN1 H H 0.000 -1.058 -2.884 0.737
0BI C36 C CR6 0.000 1.276 -1.952 -0.202
0BI C34 C CR16 0.000 1.288 -3.349 -0.190
0BI H34 H H 0.000 0.394 -3.896 0.083
0BI C37 C CR16 0.000 2.449 -1.257 -0.517
0BI H37 H H 0.000 2.452 -0.174 -0.516
0BI C39 C CR6 0.000 3.601 -1.949 -0.829
0BI C42 C CH2 0.000 4.863 -1.195 -1.160
0BI H42 H H 0.000 4.606 -0.237 -1.617
0BI H42A H H 0.000 5.464 -1.781 -1.859
0BI O45 O O2 0.000 5.608 -0.968 0.037
0BI C46 C CH3 0.000 6.831 -0.257 -0.165
0BI H46B H H 0.000 6.623 0.692 -0.588
0BI H46A H H 0.000 7.324 -0.128 0.764
0BI H46 H H 0.000 7.455 -0.806 -0.822
0BI C40 C CR16 0.000 3.601 -3.332 -0.842
0BI H40 H H 0.000 4.505 -3.870 -1.096
0BI C33 C CR6 0.000 2.442 -4.032 -0.527
0BI N31 N NH1 0.000 2.461 -5.441 -0.542
0BI HN31 H H 0.000 3.238 -5.959 -0.928
0BI C28 C CH2 0.000 1.281 -6.120 0.037
0BI H28 H H 0.000 0.992 -5.623 0.966
0BI H28A H H 0.000 1.525 -7.164 0.245
0BI C25 C CH2 0.000 0.124 -6.054 -0.959
0BI H25 H H 0.000 0.390 -6.606 -1.863
0BI H25A H H 0.000 -0.075 -5.011 -1.216
0BI C22 C CH2 0.000 -1.124 -6.674 -0.329
0BI H22 H H 0.000 -1.195 -6.366 0.716
0BI H22A H H 0.000 -1.057 -7.762 -0.383
0BI C19 C CH2 0.000 -2.367 -6.200 -1.087
0BI H19 H H 0.000 -2.538 -6.854 -1.945
0BI H19A H H 0.000 -2.209 -5.177 -1.437
0BI O18 O O2 0.000 -3.503 -6.239 -0.221
0BI C11 C CR6 0.000 -4.132 -5.061 0.028
0BI C9 C CR16 0.000 -3.431 -4.013 0.611
0BI H9 H H 0.000 -2.382 -4.131 0.855
0BI C12 C CR16 0.000 -5.474 -4.905 -0.284
0BI H12 H H 0.000 -6.019 -5.718 -0.746
0BI C14 C CR16 0.000 -6.117 -3.714 -0.006
0BI H14 H H 0.000 -7.168 -3.597 -0.239
0BI C16 C CR16 0.000 -5.414 -2.671 0.572
0BI H16 H H 0.000 -5.915 -1.736 0.785
0BI C8 C CR6 0.000 -4.075 -2.819 0.878
0BI C5 C CH2 0.000 -3.305 -1.688 1.508
0BI H5 H H 0.000 -2.753 -2.063 2.372
0BI H5A H H 0.000 -4.002 -0.912 1.833
0BI C3 C CH1 0.000 -2.327 -1.102 0.491
0BI H3 H H 0.000 -2.783 -1.122 -0.509
0BI C52 C CH1 0.000 -1.998 0.342 0.873
0BI H52 H H 0.000 -1.455 0.824 0.048
0BI O54 O OH1 0.000 -1.184 0.350 2.048
0BI HO54 H H 0.000 -1.662 -0.074 2.774
0BI C56 C CH2 0.000 -3.295 1.106 1.145
0BI H56 H H 0.000 -3.778 0.696 2.035
0BI H56A H H 0.000 -3.964 1.003 0.289
0BI N59 N NH1 0.000 -2.990 2.527 1.362
0BI HN59 H H 0.000 -2.057 2.911 1.408
0BI C61 C CT 0.000 -4.222 3.314 1.503
0BI C65 C CH2 0.000 -4.295 4.312 2.660
0BI H65 H H 0.000 -4.966 5.173 2.707
0BI H65A H H 0.000 -3.607 4.343 3.508
0BI C62 C CH2 0.000 -5.114 3.021 2.711
0BI H62A H H 0.000 -6.151 2.921 2.384
0BI H62 H H 0.000 -4.792 2.092 3.186
0BI C68 C CR6 0.000 -4.903 3.694 0.212
0BI C76 C CR16 0.000 -4.299 3.405 -0.998
0BI H76 H H 0.000 -3.337 2.909 -1.019
0BI C74 C CR16 0.000 -4.925 3.749 -2.181
0BI H74 H H 0.000 -4.456 3.517 -3.129
0BI C72 C CR16 0.000 -6.150 4.388 -2.154
0BI H72 H H 0.000 -6.639 4.661 -3.081
0BI C71 C CR6 0.000 -6.751 4.681 -0.945
0BI C69 C CR16 0.000 -6.127 4.333 0.240
0BI H69 H H 0.000 -6.598 4.562 1.188
0BI C78 C CH1 0.000 -8.087 5.379 -0.915
0BI H78 H H 0.000 -8.402 5.524 0.127
0BI C84 C CH3 0.000 -9.124 4.525 -1.647
0BI H84B H H 0.000 -10.064 5.014 -1.628
0BI H84A H H 0.000 -8.822 4.384 -2.653
0BI H84 H H 0.000 -9.208 3.582 -1.170
0BI C80 C CH3 0.000 -7.967 6.738 -1.606
0BI H80B H H 0.000 -8.906 7.229 -1.586
0BI H80A H H 0.000 -7.249 7.331 -1.100
0BI H80 H H 0.000 -7.664 6.599 -2.612
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
0BI O51 n/a C50 START
0BI C50 O51 C36 .
0BI N1 C50 HN1 .
0BI HN1 N1 . .
0BI C36 C50 C37 .
0BI C34 C36 H34 .
0BI H34 C34 . .
0BI C37 C36 C39 .
0BI H37 C37 . .
0BI C39 C37 C40 .
0BI C42 C39 O45 .
0BI H42 C42 . .
0BI H42A C42 . .
0BI O45 C42 C46 .
0BI C46 O45 H46 .
0BI H46B C46 . .
0BI H46A C46 . .
0BI H46 C46 . .
0BI C40 C39 C33 .
0BI H40 C40 . .
0BI C33 C40 N31 .
0BI N31 C33 C28 .
0BI HN31 N31 . .
0BI C28 N31 C25 .
0BI H28 C28 . .
0BI H28A C28 . .
0BI C25 C28 C22 .
0BI H25 C25 . .
0BI H25A C25 . .
0BI C22 C25 C19 .
0BI H22 C22 . .
0BI H22A C22 . .
0BI C19 C22 O18 .
0BI H19 C19 . .
0BI H19A C19 . .
0BI O18 C19 C11 .
0BI C11 O18 C12 .
0BI C9 C11 H9 .
0BI H9 C9 . .
0BI C12 C11 C14 .
0BI H12 C12 . .
0BI C14 C12 C16 .
0BI H14 C14 . .
0BI C16 C14 C8 .
0BI H16 C16 . .
0BI C8 C16 C5 .
0BI C5 C8 C3 .
0BI H5 C5 . .
0BI H5A C5 . .
0BI C3 C5 C52 .
0BI H3 C3 . .
0BI C52 C3 C56 .
0BI H52 C52 . .
0BI O54 C52 HO54 .
0BI HO54 O54 . .
0BI C56 C52 N59 .
0BI H56 C56 . .
0BI H56A C56 . .
0BI N59 C56 C61 .
0BI HN59 N59 . .
0BI C61 N59 C68 .
0BI C65 C61 C62 .
0BI H65 C65 . .
0BI H65A C65 . .
0BI C62 C65 H62 .
0BI H62A C62 . .
0BI H62 C62 . .
0BI C68 C61 C76 .
0BI C76 C68 C74 .
0BI H76 C76 . .
0BI C74 C76 C72 .
0BI H74 C74 . .
0BI C72 C74 C71 .
0BI H72 C72 . .
0BI C71 C72 C78 .
0BI C69 C71 H69 .
0BI H69 C69 . .
0BI C78 C71 C80 .
0BI H78 C78 . .
0BI C84 C78 H84 .
0BI H84B C84 . .
0BI H84A C84 . .
0BI H84 C84 . .
0BI C80 C78 H80 .
0BI H80B C80 . .
0BI H80A C80 . .
0BI H80 C80 . END
0BI N1 C3 . ADD
0BI C8 C9 . ADD
0BI C33 C34 . ADD
0BI C61 C62 . ADD
0BI C68 C69 . 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
0BI N1 C3 single 1.450 0.020
0BI N1 C50 single 1.330 0.020
0BI C3 C5 single 1.524 0.020
0BI C52 C3 single 1.524 0.020
0BI C5 C8 single 1.511 0.020
0BI C8 C9 double 1.390 0.020
0BI C8 C16 single 1.390 0.020
0BI C9 C11 single 1.390 0.020
0BI C12 C11 double 1.390 0.020
0BI C11 O18 single 1.370 0.020
0BI C14 C12 single 1.390 0.020
0BI C16 C14 double 1.390 0.020
0BI O18 C19 single 1.426 0.020
0BI C19 C22 single 1.524 0.020
0BI C22 C25 single 1.524 0.020
0BI C25 C28 single 1.524 0.020
0BI C28 N31 single 1.450 0.020
0BI N31 C33 single 1.350 0.020
0BI C33 C34 double 1.390 0.020
0BI C33 C40 single 1.390 0.020
0BI C34 C36 single 1.390 0.020
0BI C37 C36 double 1.390 0.020
0BI C36 C50 single 1.500 0.020
0BI C39 C37 single 1.390 0.020
0BI C40 C39 double 1.390 0.020
0BI C42 C39 single 1.511 0.020
0BI O45 C42 single 1.426 0.020
0BI C46 O45 single 1.426 0.020
0BI C50 O51 double 1.220 0.020
0BI O54 C52 single 1.432 0.020
0BI C56 C52 single 1.524 0.020
0BI N59 C56 single 1.450 0.020
0BI C61 N59 single 1.450 0.020
0BI C61 C62 single 1.524 0.020
0BI C65 C61 single 1.524 0.020
0BI C68 C61 single 1.500 0.020
0BI C62 C65 single 1.524 0.020
0BI C68 C69 double 1.390 0.020
0BI C76 C68 single 1.390 0.020
0BI C69 C71 single 1.390 0.020
0BI C71 C72 double 1.390 0.020
0BI C78 C71 single 1.480 0.020
0BI C72 C74 single 1.390 0.020
0BI C74 C76 double 1.390 0.020
0BI C80 C78 single 1.524 0.020
0BI C84 C78 single 1.524 0.020
0BI HN1 N1 single 1.010 0.020
0BI H3 C3 single 1.099 0.020
0BI H5 C5 single 1.092 0.020
0BI H5A C5 single 1.092 0.020
0BI H9 C9 single 1.083 0.020
0BI H12 C12 single 1.083 0.020
0BI H14 C14 single 1.083 0.020
0BI H16 C16 single 1.083 0.020
0BI H19 C19 single 1.092 0.020
0BI H19A C19 single 1.092 0.020
0BI H22 C22 single 1.092 0.020
0BI H22A C22 single 1.092 0.020
0BI H25 C25 single 1.092 0.020
0BI H25A C25 single 1.092 0.020
0BI H28 C28 single 1.092 0.020
0BI H28A C28 single 1.092 0.020
0BI HN31 N31 single 1.010 0.020
0BI H34 C34 single 1.083 0.020
0BI H37 C37 single 1.083 0.020
0BI H40 C40 single 1.083 0.020
0BI H42 C42 single 1.092 0.020
0BI H42A C42 single 1.092 0.020
0BI H46 C46 single 1.059 0.020
0BI H46A C46 single 1.059 0.020
0BI H46B C46 single 1.059 0.020
0BI H52 C52 single 1.099 0.020
0BI HO54 O54 single 0.967 0.020
0BI H56 C56 single 1.092 0.020
0BI H56A C56 single 1.092 0.020
0BI HN59 N59 single 1.010 0.020
0BI H62 C62 single 1.092 0.020
0BI H62A C62 single 1.092 0.020
0BI H65 C65 single 1.092 0.020
0BI H65A C65 single 1.092 0.020
0BI H69 C69 single 1.083 0.020
0BI H72 C72 single 1.083 0.020
0BI H74 C74 single 1.083 0.020
0BI H76 C76 single 1.083 0.020
0BI H78 C78 single 1.099 0.020
0BI H80 C80 single 1.059 0.020
0BI H80A C80 single 1.059 0.020
0BI H80B C80 single 1.059 0.020
0BI H84 C84 single 1.059 0.020
0BI H84A C84 single 1.059 0.020
0BI H84B C84 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
0BI O51 C50 N1 123.000 3.000
0BI O51 C50 C36 120.500 3.000
0BI N1 C50 C36 120.000 3.000
0BI C50 N1 HN1 120.000 3.000
0BI C50 N1 C3 121.500 3.000
0BI HN1 N1 C3 118.500 3.000
0BI C50 C36 C34 120.000 3.000
0BI C50 C36 C37 120.000 3.000
0BI C34 C36 C37 120.000 3.000
0BI C36 C34 H34 120.000 3.000
0BI C36 C34 C33 120.000 3.000
0BI H34 C34 C33 120.000 3.000
0BI C36 C37 H37 120.000 3.000
0BI C36 C37 C39 120.000 3.000
0BI H37 C37 C39 120.000 3.000
0BI C37 C39 C42 120.000 3.000
0BI C37 C39 C40 120.000 3.000
0BI C42 C39 C40 120.000 3.000
0BI C39 C42 H42 109.470 3.000
0BI C39 C42 H42A 109.470 3.000
0BI C39 C42 O45 109.470 3.000
0BI H42 C42 H42A 107.900 3.000
0BI H42 C42 O45 109.470 3.000
0BI H42A C42 O45 109.470 3.000
0BI C42 O45 C46 111.800 3.000
0BI O45 C46 H46B 109.470 3.000
0BI O45 C46 H46A 109.470 3.000
0BI O45 C46 H46 109.470 3.000
0BI H46B C46 H46A 109.470 3.000
0BI H46B C46 H46 109.470 3.000
0BI H46A C46 H46 109.470 3.000
0BI C39 C40 H40 120.000 3.000
0BI C39 C40 C33 120.000 3.000
0BI H40 C40 C33 120.000 3.000
0BI C40 C33 N31 120.000 3.000
0BI C40 C33 C34 120.000 3.000
0BI N31 C33 C34 120.000 3.000
0BI C33 N31 HN31 120.000 3.000
0BI C33 N31 C28 120.000 3.000
0BI HN31 N31 C28 118.500 3.000
0BI N31 C28 H28 109.470 3.000
0BI N31 C28 H28A 109.470 3.000
0BI N31 C28 C25 112.000 3.000
0BI H28 C28 H28A 107.900 3.000
0BI H28 C28 C25 109.470 3.000
0BI H28A C28 C25 109.470 3.000
0BI C28 C25 H25 109.470 3.000
0BI C28 C25 H25A 109.470 3.000
0BI C28 C25 C22 111.000 3.000
0BI H25 C25 H25A 107.900 3.000
0BI H25 C25 C22 109.470 3.000
0BI H25A C25 C22 109.470 3.000
0BI C25 C22 H22 109.470 3.000
0BI C25 C22 H22A 109.470 3.000
0BI C25 C22 C19 111.000 3.000
0BI H22 C22 H22A 107.900 3.000
0BI H22 C22 C19 109.470 3.000
0BI H22A C22 C19 109.470 3.000
0BI C22 C19 H19 109.470 3.000
0BI C22 C19 H19A 109.470 3.000
0BI C22 C19 O18 109.470 3.000
0BI H19 C19 H19A 107.900 3.000
0BI H19 C19 O18 109.470 3.000
0BI H19A C19 O18 109.470 3.000
0BI C19 O18 C11 120.000 3.000
0BI O18 C11 C9 120.000 3.000
0BI O18 C11 C12 120.000 3.000
0BI C9 C11 C12 120.000 3.000
0BI C11 C9 H9 120.000 3.000
0BI C11 C9 C8 120.000 3.000
0BI H9 C9 C8 120.000 3.000
0BI C11 C12 H12 120.000 3.000
0BI C11 C12 C14 120.000 3.000
0BI H12 C12 C14 120.000 3.000
0BI C12 C14 H14 120.000 3.000
0BI C12 C14 C16 120.000 3.000
0BI H14 C14 C16 120.000 3.000
0BI C14 C16 H16 120.000 3.000
0BI C14 C16 C8 120.000 3.000
0BI H16 C16 C8 120.000 3.000
0BI C16 C8 C5 120.000 3.000
0BI C16 C8 C9 120.000 3.000
0BI C5 C8 C9 120.000 3.000
0BI C8 C5 H5 109.470 3.000
0BI C8 C5 H5A 109.470 3.000
0BI C8 C5 C3 109.470 3.000
0BI H5 C5 H5A 107.900 3.000
0BI H5 C5 C3 109.470 3.000
0BI H5A C5 C3 109.470 3.000
0BI C5 C3 H3 108.340 3.000
0BI C5 C3 C52 111.000 3.000
0BI C5 C3 N1 110.000 3.000
0BI H3 C3 C52 108.340 3.000
0BI H3 C3 N1 108.550 3.000
0BI C52 C3 N1 110.000 3.000
0BI C3 C52 H52 108.340 3.000
0BI C3 C52 O54 109.470 3.000
0BI C3 C52 C56 111.000 3.000
0BI H52 C52 O54 109.470 3.000
0BI H52 C52 C56 108.340 3.000
0BI O54 C52 C56 109.470 3.000
0BI C52 O54 HO54 109.470 3.000
0BI C52 C56 H56 109.470 3.000
0BI C52 C56 H56A 109.470 3.000
0BI C52 C56 N59 110.000 3.000
0BI H56 C56 H56A 107.900 3.000
0BI H56 C56 N59 109.470 3.000
0BI H56A C56 N59 109.470 3.000
0BI C56 N59 HN59 118.500 3.000
0BI C56 N59 C61 120.000 3.000
0BI HN59 N59 C61 118.500 3.000
0BI N59 C61 C65 110.000 3.000
0BI N59 C61 C68 109.500 3.000
0BI N59 C61 C62 110.000 3.000
0BI C65 C61 C68 109.500 3.000
0BI C65 C61 C62 60.000 3.000
0BI C68 C61 C62 109.500 3.000
0BI C61 C65 H65 109.470 3.000
0BI C61 C65 H65A 109.470 3.000
0BI C61 C65 C62 60.000 3.000
0BI H65 C65 H65A 107.900 3.000
0BI H65 C65 C62 109.470 3.000
0BI H65A C65 C62 109.470 3.000
0BI C65 C62 H62A 109.470 3.000
0BI C65 C62 H62 109.470 3.000
0BI C65 C62 C61 60.000 3.000
0BI H62A C62 H62 107.900 3.000
0BI H62A C62 C61 109.470 3.000
0BI H62 C62 C61 109.470 3.000
0BI C61 C68 C76 120.000 3.000
0BI C61 C68 C69 120.000 3.000
0BI C76 C68 C69 120.000 3.000
0BI C68 C76 H76 120.000 3.000
0BI C68 C76 C74 120.000 3.000
0BI H76 C76 C74 120.000 3.000
0BI C76 C74 H74 120.000 3.000
0BI C76 C74 C72 120.000 3.000
0BI H74 C74 C72 120.000 3.000
0BI C74 C72 H72 120.000 3.000
0BI C74 C72 C71 120.000 3.000
0BI H72 C72 C71 120.000 3.000
0BI C72 C71 C69 120.000 3.000
0BI C72 C71 C78 120.000 3.000
0BI C69 C71 C78 120.000 3.000
0BI C71 C69 H69 120.000 3.000
0BI C71 C69 C68 120.000 3.000
0BI H69 C69 C68 120.000 3.000
0BI C71 C78 H78 109.470 3.000
0BI C71 C78 C84 109.470 3.000
0BI C71 C78 C80 109.470 3.000
0BI H78 C78 C84 108.340 3.000
0BI H78 C78 C80 108.340 3.000
0BI C84 C78 C80 111.000 3.000
0BI C78 C84 H84B 109.470 3.000
0BI C78 C84 H84A 109.470 3.000
0BI C78 C84 H84 109.470 3.000
0BI H84B C84 H84A 109.470 3.000
0BI H84B C84 H84 109.470 3.000
0BI H84A C84 H84 109.470 3.000
0BI C78 C80 H80B 109.470 3.000
0BI C78 C80 H80A 109.470 3.000
0BI C78 C80 H80 109.470 3.000
0BI H80B C80 H80A 109.470 3.000
0BI H80B C80 H80 109.470 3.000
0BI H80A C80 H80 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
0BI CONST_1 O51 C50 N1 C3 0.000 0.000 0
0BI var_1 C50 N1 C3 C5 -153.035 20.000 3
0BI var_2 O51 C50 C36 C37 3.982 20.000 1
0BI CONST_2 C50 C36 C34 C33 180.000 0.000 0
0BI CONST_3 C50 C36 C37 C39 180.000 0.000 0
0BI CONST_4 C36 C37 C39 C40 0.000 0.000 0
0BI var_3 C37 C39 C42 O45 90.027 20.000 2
0BI var_4 C39 C42 O45 C46 179.992 20.000 1
0BI var_5 C42 O45 C46 H46 -60.020 20.000 1
0BI CONST_5 C37 C39 C40 C33 0.000 0.000 0
0BI CONST_6 C39 C40 C33 N31 180.000 0.000 0
0BI CONST_7 C40 C33 C34 C36 0.000 0.000 0
0BI var_6 C40 C33 N31 C28 169.131 20.000 1
0BI var_7 C33 N31 C28 C25 76.867 20.000 3
0BI var_8 N31 C28 C25 C22 -176.346 20.000 3
0BI var_9 C28 C25 C22 C19 160.849 20.000 3
0BI var_10 C25 C22 C19 O18 -153.908 20.000 3
0BI var_11 C22 C19 O18 C11 118.524 20.000 1
0BI var_12 C19 O18 C11 C12 121.370 20.000 1
0BI CONST_8 O18 C11 C9 C8 180.000 0.000 0
0BI CONST_9 O18 C11 C12 C14 180.000 0.000 0
0BI CONST_10 C11 C12 C14 C16 0.000 0.000 0
0BI CONST_11 C12 C14 C16 C8 0.000 0.000 0
0BI CONST_12 C14 C16 C8 C5 180.000 0.000 0
0BI CONST_13 C16 C8 C9 C11 0.000 0.000 0
0BI var_13 C16 C8 C5 C3 -108.799 20.000 2
0BI var_14 C8 C5 C3 C52 156.019 20.000 3
0BI var_15 C5 C3 C52 C56 -49.170 20.000 3
0BI var_16 C3 C52 O54 HO54 -60.005 20.000 1
0BI var_17 C3 C52 C56 N59 -173.623 20.000 3
0BI var_18 C52 C56 N59 C61 174.743 20.000 3
0BI var_19 C56 N59 C61 C68 -81.055 20.000 1
0BI var_20 N59 C61 C62 C65 107.524 20.000 1
0BI var_21 N59 C61 C65 C62 -107.504 20.000 1
0BI var_22 N59 C61 C68 C76 -5.767 20.000 1
0BI CONST_14 C61 C68 C69 C71 180.000 0.000 0
0BI CONST_15 C61 C68 C76 C74 180.000 0.000 0
0BI CONST_16 C68 C76 C74 C72 0.000 0.000 0
0BI CONST_17 C76 C74 C72 C71 0.000 0.000 0
0BI CONST_18 C74 C72 C71 C78 180.000 0.000 0
0BI CONST_19 C72 C71 C69 C68 0.000 0.000 0
0BI var_23 C72 C71 C78 C80 -60.002 20.000 1
0BI var_24 C71 C78 C84 H84 60.009 20.000 3
0BI var_25 C71 C78 C80 H80 59.980 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
0BI chir_01 C3 N1 C5 C52 negativ
0BI chir_02 C52 C3 O54 C56 positiv
0BI chir_03 C61 N59 C62 C65 negativ
0BI chir_04 C78 C71 C80 C84 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
0BI plan-1 N1 0.020
0BI plan-1 C3 0.020
0BI plan-1 C50 0.020
0BI plan-1 HN1 0.020
0BI plan-2 C8 0.020
0BI plan-2 C5 0.020
0BI plan-2 C9 0.020
0BI plan-2 C16 0.020
0BI plan-2 C11 0.020
0BI plan-2 C12 0.020
0BI plan-2 C14 0.020
0BI plan-2 H9 0.020
0BI plan-2 O18 0.020
0BI plan-2 H12 0.020
0BI plan-2 H14 0.020
0BI plan-2 H16 0.020
0BI plan-3 N31 0.020
0BI plan-3 C28 0.020
0BI plan-3 C33 0.020
0BI plan-3 HN31 0.020
0BI plan-4 C33 0.020
0BI plan-4 N31 0.020
0BI plan-4 C34 0.020
0BI plan-4 C40 0.020
0BI plan-4 C36 0.020
0BI plan-4 C37 0.020
0BI plan-4 C39 0.020
0BI plan-4 H34 0.020
0BI plan-4 C50 0.020
0BI plan-4 H37 0.020
0BI plan-4 C42 0.020
0BI plan-4 H40 0.020
0BI plan-4 HN31 0.020
0BI plan-5 C50 0.020
0BI plan-5 N1 0.020
0BI plan-5 C36 0.020
0BI plan-5 O51 0.020
0BI plan-5 HN1 0.020
0BI plan-6 N59 0.020
0BI plan-6 C56 0.020
0BI plan-6 C61 0.020
0BI plan-6 HN59 0.020
0BI plan-7 C68 0.020
0BI plan-7 C61 0.020
0BI plan-7 C69 0.020
0BI plan-7 C76 0.020
0BI plan-7 C71 0.020
0BI plan-7 C72 0.020
0BI plan-7 C74 0.020
0BI plan-7 H69 0.020
0BI plan-7 C78 0.020
0BI plan-7 H72 0.020
0BI plan-7 H74 0.020
0BI plan-7 H76 0.020
# ------------------------------------------------------
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