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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
CBY CBY 'COB(II)INAMIDE ' non-polymer 140 68 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CBY
#
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
CBY O28 O O 0.000 0.000 0.000 0.000
CBY C27 C C 0.000 -0.594 -0.960 -0.463
CBY N29 N NH2 0.000 0.049 -1.963 -1.042
CBY HN2A H H 0.000 1.055 -1.943 -1.107
CBY HN29 H H 0.000 -0.470 -2.743 -1.415
CBY C26 C CH2 0.000 -2.112 -1.080 -0.422
CBY H26 H H 0.000 -2.427 -1.519 -1.371
CBY H26A H H 0.000 -2.514 -0.068 -0.339
CBY C2 C CT 0.000 -2.636 -1.939 0.743
CBY C25 C CH3 0.000 -2.207 -3.406 0.574
CBY H25B H H 0.000 -1.361 -3.601 1.181
CBY H25A H H 0.000 -3.002 -4.045 0.864
CBY H25 H H 0.000 -1.961 -3.590 -0.441
CBY C3 C CH1 0.000 -2.098 -1.296 2.051
CBY H3 H H 0.000 -1.208 -0.690 1.832
CBY C30 C CH2 0.000 -1.774 -2.324 3.154
CBY H30 H H 0.000 -2.258 -3.265 2.886
CBY H30A H H 0.000 -2.195 -1.953 4.091
CBY C31 C CH2 0.000 -0.271 -2.551 3.323
CBY H31 H H 0.000 0.152 -1.713 3.881
CBY H31A H H 0.000 0.192 -2.599 2.335
CBY C32 C C 0.000 -0.007 -3.841 4.069
CBY O34 O O 0.000 -0.778 -4.778 3.999
CBY N33 N NH2 0.000 1.106 -3.885 4.797
CBY HN3A H H 0.000 1.720 -3.085 4.829
CBY HN33 H H 0.000 1.335 -4.720 5.318
CBY C1 C CT 0.000 -4.171 -1.876 0.926
CBY C20 C CH3 0.000 -4.790 -3.112 1.593
CBY H20B H H 0.000 -4.210 -3.390 2.436
CBY H20A H H 0.000 -5.778 -2.890 1.906
CBY H20 H H 0.000 -4.813 -3.915 0.902
CBY C19 C CH1 0.000 -5.164 -1.689 -0.208
CBY H19 H H 0.000 -4.562 -0.950 -0.756
CBY C18 C CH1 0.000 -5.497 -2.522 -1.407
CBY H18 H H 0.000 -5.810 -3.494 -1.000
CBY C60 C CH2 0.000 -4.399 -2.853 -2.422
CBY H60 H H 0.000 -3.429 -2.930 -1.927
CBY H60A H H 0.000 -4.351 -2.086 -3.198
CBY C61 C C 0.000 -4.757 -4.189 -3.051
CBY O63 O O 0.000 -4.770 -5.209 -2.373
CBY N62 N NH2 0.000 -5.072 -4.176 -4.352
CBY HN6A H H 0.000 -5.065 -3.306 -4.867
CBY HN62 H H 0.000 -5.319 -5.037 -4.823
CBY N21 N NT 0.000 -4.444 -0.819 1.949
CBY C4 C C 0.000 -3.225 -0.407 2.499
CBY C5 C C 0.000 -3.141 0.696 3.473
CBY C35 C CH3 0.000 -1.805 0.953 4.106
CBY H35B H H 0.000 -1.836 1.867 4.640
CBY H35A H H 0.000 -1.572 0.163 4.773
CBY H35 H H 0.000 -1.062 1.009 3.354
CBY C6 C C 0.000 -4.225 1.465 3.764
CBY C7 C CT 0.000 -4.277 2.611 4.762
CBY C36 C CH3 0.000 -3.530 2.257 6.048
CBY H36B H H 0.000 -3.683 3.020 6.767
CBY H36A H H 0.000 -3.895 1.337 6.428
CBY H36 H H 0.000 -2.495 2.167 5.843
CBY C37 C CH2 0.000 -3.700 3.821 4.036
CBY H37 H H 0.000 -4.313 3.989 3.148
CBY H37A H H 0.000 -2.683 3.563 3.731
CBY C38 C C 0.000 -3.672 5.082 4.879
CBY O39 O O 0.000 -4.663 5.740 4.981
CBY N40 N NH2 0.000 -2.538 5.434 5.467
CBY HN4B H H 0.000 -1.713 4.865 5.349
CBY HN40 H H 0.000 -2.502 6.269 6.032
CBY C8 C CH1 0.000 -5.787 2.837 4.990
CBY H8 H H 0.000 -6.011 3.910 5.079
CBY C41 C CH2 0.000 -6.403 2.052 6.161
CBY H41 H H 0.000 -5.982 2.450 7.087
CBY H41A H H 0.000 -6.111 1.006 6.050
CBY C42 C CH2 0.000 -7.927 2.155 6.208
CBY H42 H H 0.000 -8.306 1.622 5.334
CBY H42A H H 0.000 -8.174 3.215 6.122
CBY C43 C C 0.000 -8.557 1.589 7.459
CBY O44 O O 0.000 -8.254 0.510 7.928
CBY N45 N NH2 0.000 -9.489 2.352 8.002
CBY HN4A H H 0.000 -9.725 3.234 7.576
CBY HN45 H H 0.000 -9.960 2.047 8.839
CBY CO CO CO 2.000 -5.848 0.439 1.568
CBY N24 N NT -1.000 -6.199 -0.798 0.127
CBY N22 N NT 0.000 -5.534 1.241 3.256
CBY C9 C C 0.000 -6.333 2.287 3.715
CBY C10 C C1 0.000 -7.604 2.734 3.140
CBY H311 H H 0.000 -8.175 3.462 3.691
CBY C11 C C 0.000 -8.099 2.304 1.989
CBY C12 C CT 0.000 -9.420 2.790 1.429
CBY C46 C CH3 0.000 -10.386 3.204 2.544
CBY H46B H H 0.000 -10.829 4.136 2.302
CBY H46A H H 0.000 -11.144 2.471 2.647
CBY H46 H H 0.000 -9.857 3.293 3.458
CBY C47 C CH3 0.000 -9.103 3.993 0.558
CBY H47B H H 0.000 -8.134 3.884 0.146
CBY H47A H H 0.000 -9.815 4.058 -0.224
CBY H47 H H 0.000 -9.142 4.873 1.145
CBY C13 C CH1 0.000 -9.821 1.593 0.522
CBY H13 H H 0.000 -10.209 1.981 -0.430
CBY C48 C CH2 0.000 -10.852 0.613 1.120
CBY H48 H H 0.000 -10.639 0.564 2.190
CBY H48A H H 0.000 -10.648 -0.358 0.664
CBY C49 C CH2 0.000 -12.333 0.983 0.905
CBY H49 H H 0.000 -12.607 1.732 1.650
CBY H49A H H 0.000 -12.932 0.083 1.057
CBY C50 C C 0.000 -12.590 1.533 -0.485
CBY O51 O O 0.000 -12.905 2.683 -0.686
CBY N52 N NH2 0.000 -12.460 0.695 -1.498
CBY HN5B H H 0.000 -12.201 -0.264 -1.325
CBY HN52 H H 0.000 -12.622 1.018 -2.439
CBY N23 N NT 0.000 -7.421 1.449 1.080
CBY C14 C C 0.000 -8.483 0.913 0.270
CBY C15 C C 0.000 -8.266 -0.064 -0.812
CBY C53 C CH3 0.000 -9.297 -0.154 -1.913
CBY H53B H H 0.000 -9.206 0.684 -2.555
CBY H53A H H 0.000 -9.144 -1.042 -2.471
CBY H53 H H 0.000 -10.268 -0.169 -1.490
CBY C16 C C 0.000 -7.141 -0.793 -0.894
CBY C17 C CT 0.000 -6.802 -1.871 -1.944
CBY C54 C CH3 0.000 -6.534 -1.197 -3.293
CBY H54B H H 0.000 -5.594 -1.512 -3.667
CBY H54A H H 0.000 -7.293 -1.465 -3.981
CBY H54 H H 0.000 -6.528 -0.145 -3.169
CBY C55 C CH2 0.000 -7.915 -2.949 -2.042
CBY H55 H H 0.000 -7.543 -3.704 -2.737
CBY H55A H H 0.000 -8.781 -2.448 -2.480
CBY C56 C CH2 0.000 -8.326 -3.626 -0.716
CBY H56 H H 0.000 -8.789 -2.859 -0.091
CBY H56A H H 0.000 -7.411 -3.981 -0.237
CBY C57 C C 0.000 -9.298 -4.797 -0.893
CBY O58 O O 0.000 -10.506 -4.586 -0.883
CBY N59 N NH1 0.000 -8.828 -6.036 -1.039
CBY HN59 H H 0.000 -7.987 -6.273 -0.531
CBY C71 C CH2 0.000 -9.427 -7.086 -1.874
CBY H67 H H 0.000 -9.367 -8.066 -1.394
CBY H68 H H 0.000 -8.956 -7.135 -2.858
CBY C72 C CH1 0.000 -10.904 -6.679 -2.029
CBY H69 H H 0.000 -11.240 -5.666 -2.293
CBY O8 O OH1 0.000 -11.000 -7.241 -0.717
CBY H73 H H 0.000 -10.977 -8.206 -0.778
CBY C73 C CH3 0.000 -11.158 -7.927 -2.894
CBY H72 H H 0.000 -10.435 -8.669 -2.670
CBY H71 H H 0.000 -12.126 -8.308 -2.693
CBY H70 H H 0.000 -11.089 -7.669 -3.920
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
CBY O28 n/a C27 START
CBY C27 O28 C26 .
CBY N29 C27 HN29 .
CBY HN2A N29 . .
CBY HN29 N29 . .
CBY C26 C27 C2 .
CBY H26 C26 . .
CBY H26A C26 . .
CBY C2 C26 C1 .
CBY C25 C2 H25 .
CBY H25B C25 . .
CBY H25A C25 . .
CBY H25 C25 . .
CBY C3 C2 C30 .
CBY H3 C3 . .
CBY C30 C3 C31 .
CBY H30 C30 . .
CBY H30A C30 . .
CBY C31 C30 C32 .
CBY H31 C31 . .
CBY H31A C31 . .
CBY C32 C31 N33 .
CBY O34 C32 . .
CBY N33 C32 HN33 .
CBY HN3A N33 . .
CBY HN33 N33 . .
CBY C1 C2 N21 .
CBY C20 C1 H20 .
CBY H20B C20 . .
CBY H20A C20 . .
CBY H20 C20 . .
CBY C19 C1 C18 .
CBY H19 C19 . .
CBY C18 C19 C60 .
CBY H18 C18 . .
CBY C60 C18 C61 .
CBY H60 C60 . .
CBY H60A C60 . .
CBY C61 C60 N62 .
CBY O63 C61 . .
CBY N62 C61 HN62 .
CBY HN6A N62 . .
CBY HN62 N62 . .
CBY N21 C1 CO .
CBY C4 N21 C5 .
CBY C5 C4 C6 .
CBY C35 C5 H35 .
CBY H35B C35 . .
CBY H35A C35 . .
CBY H35 C35 . .
CBY C6 C5 C7 .
CBY C7 C6 C8 .
CBY C36 C7 H36 .
CBY H36B C36 . .
CBY H36A C36 . .
CBY H36 C36 . .
CBY C37 C7 C38 .
CBY H37 C37 . .
CBY H37A C37 . .
CBY C38 C37 N40 .
CBY O39 C38 . .
CBY N40 C38 HN40 .
CBY HN4B N40 . .
CBY HN40 N40 . .
CBY C8 C7 C41 .
CBY H8 C8 . .
CBY C41 C8 C42 .
CBY H41 C41 . .
CBY H41A C41 . .
CBY C42 C41 C43 .
CBY H42 C42 . .
CBY H42A C42 . .
CBY C43 C42 N45 .
CBY O44 C43 . .
CBY N45 C43 HN45 .
CBY HN4A N45 . .
CBY HN45 N45 . .
CBY CO N21 N23 .
CBY N24 CO . .
CBY N22 CO C9 .
CBY C9 N22 C10 .
CBY C10 C9 C11 .
CBY H311 C10 . .
CBY C11 C10 C12 .
CBY C12 C11 C13 .
CBY C46 C12 H46 .
CBY H46B C46 . .
CBY H46A C46 . .
CBY H46 C46 . .
CBY C47 C12 H47 .
CBY H47B C47 . .
CBY H47A C47 . .
CBY H47 C47 . .
CBY C13 C12 C48 .
CBY H13 C13 . .
CBY C48 C13 C49 .
CBY H48 C48 . .
CBY H48A C48 . .
CBY C49 C48 C50 .
CBY H49 C49 . .
CBY H49A C49 . .
CBY C50 C49 N52 .
CBY O51 C50 . .
CBY N52 C50 HN52 .
CBY HN5B N52 . .
CBY HN52 N52 . .
CBY N23 CO C14 .
CBY C14 N23 C15 .
CBY C15 C14 C16 .
CBY C53 C15 H53 .
CBY H53B C53 . .
CBY H53A C53 . .
CBY H53 C53 . .
CBY C16 C15 C17 .
CBY C17 C16 C55 .
CBY C54 C17 H54 .
CBY H54B C54 . .
CBY H54A C54 . .
CBY H54 C54 . .
CBY C55 C17 C56 .
CBY H55 C55 . .
CBY H55A C55 . .
CBY C56 C55 C57 .
CBY H56 C56 . .
CBY H56A C56 . .
CBY C57 C56 N59 .
CBY O58 C57 . .
CBY N59 C57 C71 .
CBY HN59 N59 . .
CBY C71 N59 C72 .
CBY H67 C71 . .
CBY H68 C71 . .
CBY C72 C71 C73 .
CBY H69 C72 . .
CBY O8 C72 H73 .
CBY H73 O8 . .
CBY C73 C72 H70 .
CBY H72 C73 . .
CBY H71 C73 . .
CBY H70 C73 . END
CBY C17 C18 . ADD
CBY C19 N24 . ADD
CBY C16 N24 . ADD
CBY C14 C13 . ADD
CBY C11 N23 . ADD
CBY C9 C8 . ADD
CBY C6 N22 . ADD
CBY C4 C3 . 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
CBY N59 C57 single 1.330 0.020
CBY C71 N59 single 1.450 0.020
CBY O58 C57 double 1.220 0.020
CBY C57 C56 single 1.510 0.020
CBY C56 C55 single 1.524 0.020
CBY C55 C17 single 1.524 0.020
CBY C54 C17 single 1.524 0.020
CBY C17 C18 single 1.524 0.020
CBY C17 C16 single 1.507 0.020
CBY C18 C19 single 1.524 0.020
CBY C60 C18 single 1.524 0.020
CBY C19 N24 single 1.469 0.020
CBY C19 C1 single 1.524 0.020
CBY C61 C60 single 1.510 0.020
CBY N62 C61 single 1.332 0.020
CBY O63 C61 double 1.220 0.020
CBY C16 N24 single 1.416 0.020
CBY C16 C15 double 1.330 0.020
CBY N24 CO single 1.900 0.020
CBY C53 C15 single 1.500 0.020
CBY C15 C14 single 1.460 0.020
CBY C14 C13 single 1.500 0.020
CBY C14 N23 double 1.416 0.020
CBY C48 C13 single 1.524 0.020
CBY C13 C12 single 1.524 0.020
CBY C49 C48 single 1.524 0.020
CBY C50 C49 single 1.510 0.020
CBY N52 C50 single 1.332 0.020
CBY O51 C50 double 1.220 0.020
CBY C46 C12 single 1.524 0.020
CBY C47 C12 single 1.524 0.020
CBY C12 C11 single 1.507 0.020
CBY C11 N23 single 1.416 0.020
CBY C11 C10 double 1.340 0.020
CBY N23 CO single 1.900 0.020
CBY C10 C9 single 1.475 0.020
CBY C9 C8 single 1.500 0.020
CBY C9 N22 double 1.416 0.020
CBY C41 C8 single 1.524 0.020
CBY C8 C7 single 1.524 0.020
CBY C42 C41 single 1.524 0.020
CBY C43 C42 single 1.510 0.020
CBY N45 C43 single 1.332 0.020
CBY O44 C43 double 1.220 0.020
CBY C36 C7 single 1.524 0.020
CBY C37 C7 single 1.524 0.020
CBY C7 C6 single 1.507 0.020
CBY C38 C37 single 1.510 0.020
CBY N40 C38 single 1.332 0.020
CBY O39 C38 double 1.220 0.020
CBY C6 N22 single 1.416 0.020
CBY C6 C5 double 1.330 0.020
CBY N22 CO single 1.900 0.020
CBY C35 C5 single 1.500 0.020
CBY C5 C4 single 1.460 0.020
CBY C4 C3 single 1.500 0.020
CBY C4 N21 double 1.416 0.020
CBY C30 C3 single 1.524 0.020
CBY C3 C2 single 1.524 0.020
CBY C31 C30 single 1.524 0.020
CBY C32 C31 single 1.510 0.020
CBY N33 C32 single 1.332 0.020
CBY O34 C32 double 1.220 0.020
CBY C25 C2 single 1.524 0.020
CBY C1 C2 single 1.524 0.020
CBY C2 C26 single 1.524 0.020
CBY C20 C1 single 1.524 0.020
CBY N21 C1 single 1.472 0.020
CBY CO N21 single 1.900 0.020
CBY C26 C27 single 1.510 0.020
CBY C27 O28 double 1.220 0.020
CBY N29 C27 single 1.332 0.020
CBY C72 C71 single 1.524 0.020
CBY C73 C72 single 1.524 0.020
CBY O8 C72 single 1.432 0.020
CBY HN59 N59 single 1.010 0.020
CBY H56 C56 single 1.092 0.020
CBY H56A C56 single 1.092 0.020
CBY H55 C55 single 1.092 0.020
CBY H55A C55 single 1.092 0.020
CBY H54 C54 single 1.059 0.020
CBY H54A C54 single 1.059 0.020
CBY H54B C54 single 1.059 0.020
CBY H18 C18 single 1.099 0.020
CBY H19 C19 single 1.099 0.020
CBY H60 C60 single 1.092 0.020
CBY H60A C60 single 1.092 0.020
CBY HN62 N62 single 1.010 0.020
CBY HN6A N62 single 1.010 0.020
CBY H53 C53 single 1.059 0.020
CBY H53A C53 single 1.059 0.020
CBY H53B C53 single 1.059 0.020
CBY H13 C13 single 1.099 0.020
CBY H48 C48 single 1.092 0.020
CBY H48A C48 single 1.092 0.020
CBY H49 C49 single 1.092 0.020
CBY H49A C49 single 1.092 0.020
CBY HN52 N52 single 1.010 0.020
CBY HN5B N52 single 1.010 0.020
CBY H46 C46 single 1.059 0.020
CBY H46A C46 single 1.059 0.020
CBY H46B C46 single 1.059 0.020
CBY H47 C47 single 1.059 0.020
CBY H47A C47 single 1.059 0.020
CBY H47B C47 single 1.059 0.020
CBY H311 C10 single 1.077 0.020
CBY H8 C8 single 1.099 0.020
CBY H41 C41 single 1.092 0.020
CBY H41A C41 single 1.092 0.020
CBY H42 C42 single 1.092 0.020
CBY H42A C42 single 1.092 0.020
CBY HN45 N45 single 1.010 0.020
CBY HN4A N45 single 1.010 0.020
CBY H36 C36 single 1.059 0.020
CBY H36A C36 single 1.059 0.020
CBY H36B C36 single 1.059 0.020
CBY H37 C37 single 1.092 0.020
CBY H37A C37 single 1.092 0.020
CBY HN40 N40 single 1.010 0.020
CBY HN4B N40 single 1.010 0.020
CBY H35 C35 single 1.059 0.020
CBY H35A C35 single 1.059 0.020
CBY H35B C35 single 1.059 0.020
CBY H3 C3 single 1.099 0.020
CBY H30 C30 single 1.092 0.020
CBY H30A C30 single 1.092 0.020
CBY H31 C31 single 1.092 0.020
CBY H31A C31 single 1.092 0.020
CBY HN33 N33 single 1.010 0.020
CBY HN3A N33 single 1.010 0.020
CBY H25 C25 single 1.059 0.020
CBY H25A C25 single 1.059 0.020
CBY H25B C25 single 1.059 0.020
CBY H20 C20 single 1.059 0.020
CBY H20A C20 single 1.059 0.020
CBY H20B C20 single 1.059 0.020
CBY H26 C26 single 1.092 0.020
CBY H26A C26 single 1.092 0.020
CBY HN29 N29 single 1.010 0.020
CBY HN2A N29 single 1.010 0.020
CBY H67 C71 single 1.092 0.020
CBY H68 C71 single 1.092 0.020
CBY H69 C72 single 1.099 0.020
CBY H70 C73 single 1.059 0.020
CBY H71 C73 single 1.059 0.020
CBY H72 C73 single 1.059 0.020
CBY H73 O8 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
CBY O28 C27 N29 123.000 3.000
CBY O28 C27 C26 120.500 3.000
CBY N29 C27 C26 116.500 3.000
CBY C27 N29 HN2A 120.000 3.000
CBY C27 N29 HN29 120.000 3.000
CBY HN2A N29 HN29 120.000 3.000
CBY C27 C26 H26 109.470 3.000
CBY C27 C26 H26A 109.470 3.000
CBY C27 C26 C2 109.470 3.000
CBY H26 C26 H26A 107.900 3.000
CBY H26 C26 C2 109.470 3.000
CBY H26A C26 C2 109.470 3.000
CBY C26 C2 C25 111.000 3.000
CBY C26 C2 C3 111.000 3.000
CBY C26 C2 C1 111.000 3.000
CBY C25 C2 C3 111.000 3.000
CBY C25 C2 C1 111.000 3.000
CBY C3 C2 C1 111.000 3.000
CBY C2 C25 H25B 109.470 3.000
CBY C2 C25 H25A 109.470 3.000
CBY C2 C25 H25 109.470 3.000
CBY H25B C25 H25A 109.470 3.000
CBY H25B C25 H25 109.470 3.000
CBY H25A C25 H25 109.470 3.000
CBY C2 C3 H3 108.340 3.000
CBY C2 C3 C30 111.000 3.000
CBY C2 C3 C4 109.470 3.000
CBY H3 C3 C30 108.340 3.000
CBY H3 C3 C4 108.810 3.000
CBY C30 C3 C4 109.470 3.000
CBY C3 C30 H30 109.470 3.000
CBY C3 C30 H30A 109.470 3.000
CBY C3 C30 C31 111.000 3.000
CBY H30 C30 H30A 107.900 3.000
CBY H30 C30 C31 109.470 3.000
CBY H30A C30 C31 109.470 3.000
CBY C30 C31 H31 109.470 3.000
CBY C30 C31 H31A 109.470 3.000
CBY C30 C31 C32 109.470 3.000
CBY H31 C31 H31A 107.900 3.000
CBY H31 C31 C32 109.470 3.000
CBY H31A C31 C32 109.470 3.000
CBY C31 C32 O34 120.500 3.000
CBY C31 C32 N33 116.500 3.000
CBY O34 C32 N33 123.000 3.000
CBY C32 N33 HN3A 120.000 3.000
CBY C32 N33 HN33 120.000 3.000
CBY HN3A N33 HN33 120.000 3.000
CBY C2 C1 C20 111.000 3.000
CBY C2 C1 C19 111.000 3.000
CBY C2 C1 N21 109.500 3.000
CBY C20 C1 C19 111.000 3.000
CBY C20 C1 N21 109.500 3.000
CBY C19 C1 N21 109.500 3.000
CBY C1 C20 H20B 109.470 3.000
CBY C1 C20 H20A 109.470 3.000
CBY C1 C20 H20 109.470 3.000
CBY H20B C20 H20A 109.470 3.000
CBY H20B C20 H20 109.470 3.000
CBY H20A C20 H20 109.470 3.000
CBY C1 C19 H19 108.340 3.000
CBY C1 C19 C18 111.000 3.000
CBY C1 C19 N24 109.500 3.000
CBY H19 C19 C18 108.340 3.000
CBY H19 C19 N24 109.500 3.000
CBY C18 C19 N24 109.500 3.000
CBY C19 C18 H18 108.340 3.000
CBY C19 C18 C60 111.000 3.000
CBY C19 C18 C17 111.000 3.000
CBY H18 C18 C60 108.340 3.000
CBY H18 C18 C17 108.340 3.000
CBY C60 C18 C17 111.000 3.000
CBY C18 C60 H60 109.470 3.000
CBY C18 C60 H60A 109.470 3.000
CBY C18 C60 C61 109.470 3.000
CBY H60 C60 H60A 107.900 3.000
CBY H60 C60 C61 109.470 3.000
CBY H60A C60 C61 109.470 3.000
CBY C60 C61 O63 120.500 3.000
CBY C60 C61 N62 116.500 3.000
CBY O63 C61 N62 123.000 3.000
CBY C61 N62 HN6A 120.000 3.000
CBY C61 N62 HN62 120.000 3.000
CBY HN6A N62 HN62 120.000 3.000
CBY C1 N21 C4 109.500 3.000
CBY C1 N21 CO 109.500 3.000
CBY C4 N21 CO 109.500 3.000
CBY N21 C4 C5 120.000 3.000
CBY N21 C4 C3 120.000 3.000
CBY C5 C4 C3 120.000 3.000
CBY C4 C5 C35 120.000 3.000
CBY C4 C5 C6 120.000 3.000
CBY C35 C5 C6 120.000 3.000
CBY C5 C35 H35B 109.470 3.000
CBY C5 C35 H35A 109.470 3.000
CBY C5 C35 H35 109.470 3.000
CBY H35B C35 H35A 109.470 3.000
CBY H35B C35 H35 109.470 3.000
CBY H35A C35 H35 109.470 3.000
CBY C5 C6 C7 120.000 3.000
CBY C5 C6 N22 120.000 3.000
CBY C7 C6 N22 120.000 3.000
CBY C6 C7 C36 109.470 3.000
CBY C6 C7 C37 109.470 3.000
CBY C6 C7 C8 109.470 3.000
CBY C36 C7 C37 111.000 3.000
CBY C36 C7 C8 111.000 3.000
CBY C37 C7 C8 111.000 3.000
CBY C7 C36 H36B 109.470 3.000
CBY C7 C36 H36A 109.470 3.000
CBY C7 C36 H36 109.470 3.000
CBY H36B C36 H36A 109.470 3.000
CBY H36B C36 H36 109.470 3.000
CBY H36A C36 H36 109.470 3.000
CBY C7 C37 H37 109.470 3.000
CBY C7 C37 H37A 109.470 3.000
CBY C7 C37 C38 109.470 3.000
CBY H37 C37 H37A 107.900 3.000
CBY H37 C37 C38 109.470 3.000
CBY H37A C37 C38 109.470 3.000
CBY C37 C38 O39 120.500 3.000
CBY C37 C38 N40 116.500 3.000
CBY O39 C38 N40 123.000 3.000
CBY C38 N40 HN4B 120.000 3.000
CBY C38 N40 HN40 120.000 3.000
CBY HN4B N40 HN40 120.000 3.000
CBY C7 C8 H8 108.340 3.000
CBY C7 C8 C41 111.000 3.000
CBY C7 C8 C9 109.470 3.000
CBY H8 C8 C41 108.340 3.000
CBY H8 C8 C9 108.810 3.000
CBY C41 C8 C9 109.470 3.000
CBY C8 C41 H41 109.470 3.000
CBY C8 C41 H41A 109.470 3.000
CBY C8 C41 C42 111.000 3.000
CBY H41 C41 H41A 107.900 3.000
CBY H41 C41 C42 109.470 3.000
CBY H41A C41 C42 109.470 3.000
CBY C41 C42 H42 109.470 3.000
CBY C41 C42 H42A 109.470 3.000
CBY C41 C42 C43 109.470 3.000
CBY H42 C42 H42A 107.900 3.000
CBY H42 C42 C43 109.470 3.000
CBY H42A C42 C43 109.470 3.000
CBY C42 C43 O44 120.500 3.000
CBY C42 C43 N45 116.500 3.000
CBY O44 C43 N45 123.000 3.000
CBY C43 N45 HN4A 120.000 3.000
CBY C43 N45 HN45 120.000 3.000
CBY HN4A N45 HN45 120.000 3.000
CBY N21 CO N24 90.000 3.000
CBY N21 CO N22 90.000 3.000
CBY N21 CO N23 180.000 3.000
CBY N24 CO N22 180.000 3.000
CBY N24 CO N23 90.000 3.000
CBY N22 CO N23 90.000 3.000
CBY CO N24 C19 109.500 3.000
CBY CO N24 C16 109.500 3.000
CBY C19 N24 C16 109.470 3.000
CBY CO N22 C9 109.500 3.000
CBY CO N22 C6 109.500 3.000
CBY C9 N22 C6 109.470 3.000
CBY N22 C9 C10 120.000 3.000
CBY N22 C9 C8 120.000 3.000
CBY C10 C9 C8 120.000 3.000
CBY C9 C10 H311 120.000 3.000
CBY C9 C10 C11 120.000 3.000
CBY H311 C10 C11 120.000 3.000
CBY C10 C11 C12 120.000 3.000
CBY C10 C11 N23 120.000 3.000
CBY C12 C11 N23 120.000 3.000
CBY C11 C12 C46 109.470 3.000
CBY C11 C12 C47 109.470 3.000
CBY C11 C12 C13 109.470 3.000
CBY C46 C12 C47 111.000 3.000
CBY C46 C12 C13 111.000 3.000
CBY C47 C12 C13 111.000 3.000
CBY C12 C46 H46B 109.470 3.000
CBY C12 C46 H46A 109.470 3.000
CBY C12 C46 H46 109.470 3.000
CBY H46B C46 H46A 109.470 3.000
CBY H46B C46 H46 109.470 3.000
CBY H46A C46 H46 109.470 3.000
CBY C12 C47 H47B 109.470 3.000
CBY C12 C47 H47A 109.470 3.000
CBY C12 C47 H47 109.470 3.000
CBY H47B C47 H47A 109.470 3.000
CBY H47B C47 H47 109.470 3.000
CBY H47A C47 H47 109.470 3.000
CBY C12 C13 H13 108.340 3.000
CBY C12 C13 C48 111.000 3.000
CBY C12 C13 C14 109.470 3.000
CBY H13 C13 C48 108.340 3.000
CBY H13 C13 C14 108.810 3.000
CBY C48 C13 C14 109.470 3.000
CBY C13 C48 H48 109.470 3.000
CBY C13 C48 H48A 109.470 3.000
CBY C13 C48 C49 111.000 3.000
CBY H48 C48 H48A 107.900 3.000
CBY H48 C48 C49 109.470 3.000
CBY H48A C48 C49 109.470 3.000
CBY C48 C49 H49 109.470 3.000
CBY C48 C49 H49A 109.470 3.000
CBY C48 C49 C50 109.470 3.000
CBY H49 C49 H49A 107.900 3.000
CBY H49 C49 C50 109.470 3.000
CBY H49A C49 C50 109.470 3.000
CBY C49 C50 O51 120.500 3.000
CBY C49 C50 N52 116.500 3.000
CBY O51 C50 N52 123.000 3.000
CBY C50 N52 HN5B 120.000 3.000
CBY C50 N52 HN52 120.000 3.000
CBY HN5B N52 HN52 120.000 3.000
CBY CO N23 C14 109.500 3.000
CBY CO N23 C11 109.500 3.000
CBY C14 N23 C11 109.470 3.000
CBY N23 C14 C15 120.000 3.000
CBY N23 C14 C13 120.000 3.000
CBY C15 C14 C13 120.000 3.000
CBY C14 C15 C53 120.000 3.000
CBY C14 C15 C16 120.000 3.000
CBY C53 C15 C16 120.000 3.000
CBY C15 C53 H53B 109.470 3.000
CBY C15 C53 H53A 109.470 3.000
CBY C15 C53 H53 109.470 3.000
CBY H53B C53 H53A 109.470 3.000
CBY H53B C53 H53 109.470 3.000
CBY H53A C53 H53 109.470 3.000
CBY C15 C16 C17 120.000 3.000
CBY C15 C16 N24 120.000 3.000
CBY C17 C16 N24 120.000 3.000
CBY C16 C17 C54 109.470 3.000
CBY C16 C17 C55 109.470 3.000
CBY C16 C17 C18 109.470 3.000
CBY C54 C17 C55 111.000 3.000
CBY C54 C17 C18 111.000 3.000
CBY C55 C17 C18 111.000 3.000
CBY C17 C54 H54B 109.470 3.000
CBY C17 C54 H54A 109.470 3.000
CBY C17 C54 H54 109.470 3.000
CBY H54B C54 H54A 109.470 3.000
CBY H54B C54 H54 109.470 3.000
CBY H54A C54 H54 109.470 3.000
CBY C17 C55 H55 109.470 3.000
CBY C17 C55 H55A 109.470 3.000
CBY C17 C55 C56 111.000 3.000
CBY H55 C55 H55A 107.900 3.000
CBY H55 C55 C56 109.470 3.000
CBY H55A C55 C56 109.470 3.000
CBY C55 C56 H56 109.470 3.000
CBY C55 C56 H56A 109.470 3.000
CBY C55 C56 C57 109.470 3.000
CBY H56 C56 H56A 107.900 3.000
CBY H56 C56 C57 109.470 3.000
CBY H56A C56 C57 109.470 3.000
CBY C56 C57 O58 120.500 3.000
CBY C56 C57 N59 116.500 3.000
CBY O58 C57 N59 123.000 3.000
CBY C57 N59 HN59 120.000 3.000
CBY C57 N59 C71 121.500 3.000
CBY HN59 N59 C71 118.500 3.000
CBY N59 C71 H67 109.470 3.000
CBY N59 C71 H68 109.470 3.000
CBY N59 C71 C72 110.000 3.000
CBY H67 C71 H68 107.900 3.000
CBY H67 C71 C72 109.470 3.000
CBY H68 C71 C72 109.470 3.000
CBY C71 C72 H69 108.340 3.000
CBY C71 C72 O8 109.470 3.000
CBY C71 C72 C73 111.000 3.000
CBY H69 C72 O8 109.470 3.000
CBY H69 C72 C73 108.340 3.000
CBY O8 C72 C73 109.470 3.000
CBY C72 O8 H73 109.470 3.000
CBY C72 C73 H72 109.470 3.000
CBY C72 C73 H71 109.470 3.000
CBY C72 C73 H70 109.470 3.000
CBY H72 C73 H71 109.470 3.000
CBY H72 C73 H70 109.470 3.000
CBY H71 C73 H70 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
CBY CONST_1 O28 C27 N29 HN29 180.000 0.000 0
CBY var_1 O28 C27 C26 C2 -97.514 20.000 3
CBY var_2 C27 C26 C2 C1 170.538 20.000 1
CBY var_3 C26 C2 C25 H25 -20.518 20.000 1
CBY var_4 C26 C2 C3 C30 -150.000 20.000 1
CBY var_5 C2 C3 C30 C31 104.993 20.000 3
CBY var_6 C3 C30 C31 C32 -162.076 20.000 3
CBY var_7 C30 C31 C32 N33 -150.633 20.000 3
CBY CONST_2 C31 C32 N33 HN33 180.000 0.000 0
CBY var_8 C26 C2 C1 N21 -90.000 20.000 1
CBY var_9 C2 C1 C20 H20 -74.550 20.000 1
CBY var_10 C2 C1 C19 C18 60.000 20.000 1
CBY var_11 C1 C19 N24 CO 30.000 20.000 1
CBY var_12 C1 C19 C18 C60 -60.000 20.000 3
CBY var_13 C19 C18 C60 C61 151.026 20.000 3
CBY var_14 C18 C60 C61 N62 113.543 20.000 3
CBY CONST_3 C60 C61 N62 HN62 180.000 0.000 0
CBY var_15 C2 C1 N21 CO 120.000 20.000 1
CBY var_16 C1 N21 C4 C5 180.000 20.000 1
CBY var_17 N21 C4 C3 C2 30.000 20.000 3
CBY var_18 N21 C4 C5 C6 0.000 20.000 1
CBY var_19 C4 C5 C35 H35 49.705 20.000 1
CBY var_20 C4 C5 C6 C7 180.000 20.000 1
CBY var_21 C5 C6 N22 CO -30.000 20.000 1
CBY var_22 C5 C6 C7 C8 -150.000 20.000 1
CBY var_23 C6 C7 C36 H36 66.900 20.000 1
CBY var_24 C6 C7 C37 C38 179.785 20.000 1
CBY var_25 C7 C37 C38 N40 99.238 20.000 3
CBY CONST_4 C37 C38 N40 HN40 180.000 0.000 0
CBY var_26 C6 C7 C8 C41 90.000 20.000 1
CBY var_27 C7 C8 C41 C42 -171.496 20.000 3
CBY var_28 C8 C41 C42 C43 -170.672 20.000 3
CBY var_29 C41 C42 C43 N45 134.699 20.000 3
CBY CONST_5 C42 C43 N45 HN45 180.000 0.000 0
CBY var_30 C1 N21 CO N24 0.000 20.000 1
CBY var_31 C19 N24 CO N21 0.000 20.000 1
CBY var_32 C6 N22 CO N21 0.000 20.000 1
CBY var_33 CO N22 C9 C10 0.000 20.000 1
CBY var_34 N22 C9 C8 C7 30.000 20.000 3
CBY var_35 N22 C9 C10 C11 0.000 20.000 1
CBY var_36 C9 C10 C11 C12 180.000 20.000 1
CBY var_37 C10 C11 N23 CO 30.000 20.000 1
CBY var_38 C10 C11 C12 C13 -150.000 20.000 1
CBY var_39 C11 C12 C46 H46 13.915 20.000 1
CBY var_40 C11 C12 C47 H47 -89.923 20.000 1
CBY var_41 C11 C12 C13 C48 90.000 20.000 1
CBY var_42 C12 C13 C48 C49 86.810 20.000 3
CBY var_43 C13 C48 C49 C50 40.175 20.000 3
CBY var_44 C48 C49 C50 N52 67.810 20.000 3
CBY CONST_6 C49 C50 N52 HN52 180.000 0.000 0
CBY var_45 C14 N23 CO N24 0.000 20.000 1
CBY var_46 CO N23 C14 C15 -30.000 20.000 1
CBY var_47 N23 C14 C13 C12 0.000 20.000 3
CBY var_48 N23 C14 C15 C16 30.000 20.000 1
CBY var_49 C14 C15 C53 H53 -45.824 20.000 1
CBY var_50 C14 C15 C16 C17 180.000 20.000 1
CBY var_51 C15 C16 N24 CO -30.000 20.000 1
CBY var_52 C15 C16 C17 C55 -60.000 20.000 1
CBY var_53 C16 C17 C18 C19 0.000 20.000 1
CBY var_54 C16 C17 C54 H54 6.758 20.000 1
CBY var_55 C16 C17 C55 C56 -53.162 20.000 1
CBY var_56 C17 C55 C56 C57 -172.807 20.000 3
CBY var_57 C55 C56 C57 N59 91.271 20.000 3
CBY CONST_7 C56 C57 N59 C71 180.000 0.000 0
CBY var_58 C57 N59 C71 C72 -22.725 20.000 3
CBY var_59 N59 C71 C72 C73 179.973 20.000 3
CBY var_60 C71 C72 O8 H73 -75.276 20.000 1
CBY var_61 C71 C72 C73 H70 -96.035 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
CBY chir_01 C17 C55 C54 C18 positiv
CBY chir_02 C18 C17 C19 C60 positiv
CBY chir_03 C19 C18 N24 C1 negativ
CBY chir_04 N24 C19 C16 CO positiv
CBY chir_05 C13 C14 C48 C12 negativ
CBY chir_06 C12 C13 C46 C47 positiv
CBY chir_07 N23 C14 C11 CO negativ
CBY chir_08 C8 C9 C41 C7 negativ
CBY chir_09 C7 C8 C36 C37 positiv
CBY chir_10 N22 C9 C6 CO positiv
CBY chir_11 C3 C4 C30 C2 negativ
CBY chir_12 C2 C3 C25 C1 negativ
CBY chir_13 C1 C19 C2 C20 positiv
CBY chir_14 N21 C4 C1 CO positiv
CBY chir_15 C72 C71 C73 O8 negativ
CBY chir_16 CO N21 N23 N24 cross2
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
CBY plan-1 N59 0.020
CBY plan-1 C57 0.020
CBY plan-1 C71 0.020
CBY plan-1 HN59 0.020
CBY plan-2 C57 0.020
CBY plan-2 N59 0.020
CBY plan-2 O58 0.020
CBY plan-2 C56 0.020
CBY plan-2 HN59 0.020
CBY plan-3 C61 0.020
CBY plan-3 C60 0.020
CBY plan-3 N62 0.020
CBY plan-3 O63 0.020
CBY plan-3 HN6A 0.020
CBY plan-3 HN62 0.020
CBY plan-4 N62 0.020
CBY plan-4 C61 0.020
CBY plan-4 HN62 0.020
CBY plan-4 HN6A 0.020
CBY plan-5 C16 0.020
CBY plan-5 C17 0.020
CBY plan-5 N24 0.020
CBY plan-5 C15 0.020
CBY plan-6 C15 0.020
CBY plan-6 C16 0.020
CBY plan-6 C53 0.020
CBY plan-6 C14 0.020
CBY plan-7 C14 0.020
CBY plan-7 C15 0.020
CBY plan-7 C13 0.020
CBY plan-7 N23 0.020
CBY plan-8 C50 0.020
CBY plan-8 C49 0.020
CBY plan-8 N52 0.020
CBY plan-8 O51 0.020
CBY plan-8 HN5B 0.020
CBY plan-8 HN52 0.020
CBY plan-9 N52 0.020
CBY plan-9 C50 0.020
CBY plan-9 HN52 0.020
CBY plan-9 HN5B 0.020
CBY plan-10 C11 0.020
CBY plan-10 C12 0.020
CBY plan-10 N23 0.020
CBY plan-10 C10 0.020
CBY plan-10 H311 0.020
CBY plan-11 C10 0.020
CBY plan-11 C11 0.020
CBY plan-11 C9 0.020
CBY plan-11 H311 0.020
CBY plan-12 C9 0.020
CBY plan-12 C10 0.020
CBY plan-12 C8 0.020
CBY plan-12 N22 0.020
CBY plan-12 H311 0.020
CBY plan-13 C43 0.020
CBY plan-13 C42 0.020
CBY plan-13 N45 0.020
CBY plan-13 O44 0.020
CBY plan-13 HN4A 0.020
CBY plan-13 HN45 0.020
CBY plan-14 N45 0.020
CBY plan-14 C43 0.020
CBY plan-14 HN45 0.020
CBY plan-14 HN4A 0.020
CBY plan-15 C38 0.020
CBY plan-15 C37 0.020
CBY plan-15 N40 0.020
CBY plan-15 O39 0.020
CBY plan-15 HN4B 0.020
CBY plan-15 HN40 0.020
CBY plan-16 N40 0.020
CBY plan-16 C38 0.020
CBY plan-16 HN40 0.020
CBY plan-16 HN4B 0.020
CBY plan-17 C6 0.020
CBY plan-17 C7 0.020
CBY plan-17 N22 0.020
CBY plan-17 C5 0.020
CBY plan-18 C5 0.020
CBY plan-18 C6 0.020
CBY plan-18 C35 0.020
CBY plan-18 C4 0.020
CBY plan-19 C4 0.020
CBY plan-19 C5 0.020
CBY plan-19 C3 0.020
CBY plan-19 N21 0.020
CBY plan-20 C32 0.020
CBY plan-20 C31 0.020
CBY plan-20 N33 0.020
CBY plan-20 O34 0.020
CBY plan-20 HN3A 0.020
CBY plan-20 HN33 0.020
CBY plan-21 N33 0.020
CBY plan-21 C32 0.020
CBY plan-21 HN33 0.020
CBY plan-21 HN3A 0.020
CBY plan-22 C27 0.020
CBY plan-22 C26 0.020
CBY plan-22 O28 0.020
CBY plan-22 N29 0.020
CBY plan-22 HN2A 0.020
CBY plan-22 HN29 0.020
CBY plan-23 N29 0.020
CBY plan-23 C27 0.020
CBY plan-23 HN29 0.020
CBY plan-23 HN2A 0.020
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