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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
SYB SYB '"4-[4-(DIMETHYLAMINO)-N-METHYL-L-PHE' non-polymer 140 73 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SYB
#
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
SYB O9 O O 0.000 0.000 0.000 0.000
SYB C40 C C 0.000 -0.861 0.808 -0.293
SYB C41 C CR6 0.000 -0.774 1.551 -1.568
SYB C45 C CR6 0.000 0.304 1.327 -2.431
SYB O10 O OH1 0.000 1.268 0.428 -2.111
SYB H10 H H 0.000 1.973 0.874 -1.623
SYB C44 C CR16 0.000 0.364 2.034 -3.630
SYB H44 H H 0.000 1.180 1.878 -4.325
SYB C43 C CR16 0.000 -0.642 2.939 -3.913
SYB H43 H H 0.000 -0.623 3.507 -4.835
SYB C42 C CR16 0.000 -1.677 3.113 -3.005
SYB H42 H H 0.000 -2.465 3.823 -3.225
SYB N8 N NRD6 0.000 -1.717 2.431 -1.883
SYB N7 N NH1 0.000 -1.894 1.024 0.545
SYB HN7 H H 0.000 -2.609 1.695 0.302
SYB C37 C CH1 0.000 -1.980 0.286 1.810
SYB H37 H H 0.000 -0.968 0.125 2.208
SYB C38 C C 0.000 -2.640 -1.047 1.572
SYB O8 O O 0.000 -3.829 -1.186 1.765
SYB N1 N NH1 0.000 -1.893 -2.090 1.126
SYB HN1 H H 0.000 -0.891 -2.019 1.021
SYB C36 C CH1 0.000 -2.798 1.096 2.817
SYB H36 H H 0.000 -3.361 0.396 3.450
SYB C39 C CH3 0.000 -1.847 1.899 3.711
SYB H393 H H 0.000 -2.409 2.463 4.410
SYB H392 H H 0.000 -1.204 1.236 4.230
SYB H391 H H 0.000 -1.268 2.555 3.113
SYB O7 O O2 -0.500 -3.774 1.992 2.115
SYB C29 C C 0.000 -4.999 1.745 2.044
SYB O6 O O -0.500 -5.454 0.677 2.511
SYB C28 C CH1 0.000 -5.938 2.742 1.411
SYB H28 H H 0.000 -5.420 3.700 1.261
SYB C30 C CR6 0.000 -7.105 2.931 2.349
SYB C35 C CR16 0.000 -7.845 1.839 2.760
SYB H35 H H 0.000 -7.590 0.848 2.407
SYB C34 C CR16 0.000 -8.911 2.012 3.624
SYB H34 H H 0.000 -9.487 1.156 3.951
SYB C33 C CR16 0.000 -9.241 3.278 4.069
SYB H33 H H 0.000 -10.078 3.413 4.743
SYB C32 C CR16 0.000 -8.504 4.371 3.653
SYB H32 H H 0.000 -8.763 5.363 4.002
SYB C31 C CR16 0.000 -7.436 4.198 2.793
SYB H31 H H 0.000 -6.859 5.054 2.467
SYB N6 N NH1 0.000 -6.389 2.208 0.110
SYB HN6 H H 0.000 -5.981 1.370 -0.279
SYB C23 C C 0.000 -7.368 2.879 -0.544
SYB O4 O O 0.000 -7.699 3.993 -0.182
SYB C22 C CH1 0.000 -8.062 2.316 -1.738
SYB H22 H H 0.000 -7.476 2.579 -2.630
SYB C27 C CH2 0.000 -9.459 2.960 -1.875
SYB H271 H H 0.000 -9.375 4.042 -1.989
SYB H272 H H 0.000 -10.075 2.733 -1.002
SYB C26 C C 0.000 -10.100 2.367 -3.116
SYB O5 O O 0.000 -10.529 3.071 -3.998
SYB C25 C CH1 0.000 -10.189 0.856 -3.211
SYB H25 H H 0.000 -10.549 0.573 -4.210
SYB C81 C CH2 0.000 -11.151 0.314 -2.153
SYB H811 H H 0.000 -10.853 0.683 -1.169
SYB H812 H H 0.000 -11.118 -0.777 -2.156
SYB S81 S S2 0.000 -12.837 0.872 -2.526
SYB C97 C CH1 0.000 -13.750 0.009 -1.217
SYB H97 H H 0.000 -13.458 -1.050 -1.201
SYB C93 C CH1 0.000 -15.258 0.123 -1.482
SYB H93 H H 0.000 -15.523 -0.330 -2.448
SYB C94 C CH2 0.000 -15.996 -0.572 -0.328
SYB H941 H H 0.000 -15.728 -1.630 -0.303
SYB H942 H H 0.000 -17.074 -0.473 -0.468
SYB C95 C CH2 0.000 -15.588 0.091 0.988
SYB H952 H H 0.000 -15.134 -0.667 1.630
SYB H951 H H 0.000 -16.485 0.485 1.469
SYB C92 C CH2 0.000 -15.630 1.612 -1.452
SYB H921 H H 0.000 -16.705 1.728 -1.603
SYB H922 H H 0.000 -15.093 2.144 -2.241
SYB C91 C CH2 0.000 -15.238 2.190 -0.087
SYB H912 H H 0.000 -16.135 2.586 0.393
SYB H911 H H 0.000 -14.523 3.000 -0.245
SYB C96 C CH2 0.000 -13.435 0.648 0.134
SYB H962 H H 0.000 -12.723 1.461 -0.024
SYB H961 H H 0.000 -12.984 -0.109 0.780
SYB N91 N NT 0.000 -14.639 1.172 0.765
SYB C24 C CH2 0.000 -8.780 0.277 -2.991
SYB H241 H H 0.000 -8.122 0.546 -3.821
SYB H242 H H 0.000 -8.823 -0.810 -2.901
SYB N5 N N 0.000 -8.253 0.860 -1.731
SYB C11 C C 0.000 -7.996 0.063 -0.685
SYB O3 O O 0.000 -7.881 0.524 0.434
SYB C10 C CH1 0.000 -7.869 -1.435 -0.839
SYB H2 H H 0.000 -8.730 -1.819 -1.404
SYB C13 C CH2 0.000 -7.858 -2.057 0.564
SYB H131 H H 0.000 -7.192 -1.483 1.211
SYB H132 H H 0.000 -7.503 -3.088 0.501
SYB C14 C CR6 0.000 -9.253 -2.039 1.134
SYB C19 C CR16 0.000 -9.639 -1.018 1.983
SYB H19 H H 0.000 -8.936 -0.235 2.241
SYB C18 C CR16 0.000 -10.918 -0.995 2.503
SYB H18 H H 0.000 -11.221 -0.190 3.161
SYB C17 C CR6 0.000 -11.815 -2.005 2.179
SYB N4 N N 0.000 -13.109 -1.987 2.706
SYB C21 C CH3 0.000 -13.526 -0.894 3.588
SYB H213 H H 0.000 -14.299 -0.337 3.124
SYB H212 H H 0.000 -13.881 -1.292 4.504
SYB H211 H H 0.000 -12.701 -0.257 3.780
SYB C20 C CH3 0.000 -14.048 -3.062 2.377
SYB H203 H H 0.000 -14.403 -3.509 3.270
SYB H202 H H 0.000 -14.867 -2.665 1.834
SYB H201 H H 0.000 -13.558 -3.794 1.788
SYB C16 C CR16 0.000 -11.424 -3.031 1.330
SYB H16 H H 0.000 -12.121 -3.820 1.075
SYB C15 C CR16 0.000 -10.144 -3.045 0.809
SYB H15 H H 0.000 -9.839 -3.845 0.146
SYB N3 N N 0.000 -6.618 -1.795 -1.542
SYB C12 C CH3 0.000 -5.601 -0.805 -1.903
SYB H123 H H 0.000 -5.096 -1.119 -2.781
SYB H122 H H 0.000 -6.063 0.132 -2.080
SYB H121 H H 0.000 -4.902 -0.709 -1.112
SYB C6 C C 0.000 -6.495 -3.123 -1.842
SYB O2 O O 0.000 -7.487 -3.830 -1.835
SYB C5 C CH1 0.000 -5.167 -3.748 -2.150
SYB H5 H H 0.000 -4.631 -3.163 -2.911
SYB C7 C CH2 0.000 -5.396 -5.203 -2.641
SYB H71 H H 0.000 -4.881 -5.402 -3.583
SYB H72 H H 0.000 -6.457 -5.435 -2.750
SYB C8 C CH2 0.000 -4.782 -6.088 -1.515
SYB H81 H H 0.000 -3.732 -6.339 -1.678
SYB H82 H H 0.000 -5.348 -7.001 -1.318
SYB C9 C CH2 0.000 -4.905 -5.119 -0.288
SYB H91 H H 0.000 -4.294 -5.398 0.573
SYB H92 H H 0.000 -5.930 -4.930 0.040
SYB N2 N N 0.000 -4.346 -3.884 -0.920
SYB C2 C C 0.000 -3.339 -3.111 -0.508
SYB O1 O O 0.000 -2.957 -2.199 -1.217
SYB C1 C CH1 0.000 -2.625 -3.338 0.802
SYB H1 H H 0.000 -3.350 -3.569 1.595
SYB C3 C CH2 0.000 -1.624 -4.487 0.651
SYB H31A H H 0.000 -0.859 -4.209 -0.077
SYB H32A H H 0.000 -2.147 -5.381 0.304
SYB C4 C CH3 0.000 -0.966 -4.771 2.002
SYB H43A H H 0.000 -1.707 -5.043 2.711
SYB H42A H H 0.000 -0.271 -5.566 1.901
SYB H41 H H 0.000 -0.458 -3.904 2.342
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
SYB O9 n/a C40 START
SYB C40 O9 N7 .
SYB C41 C40 C45 .
SYB C45 C41 C44 .
SYB O10 C45 H10 .
SYB H10 O10 . .
SYB C44 C45 C43 .
SYB H44 C44 . .
SYB C43 C44 C42 .
SYB H43 C43 . .
SYB C42 C43 N8 .
SYB H42 C42 . .
SYB N8 C42 . .
SYB N7 C40 C37 .
SYB HN7 N7 . .
SYB C37 N7 C36 .
SYB H37 C37 . .
SYB C38 C37 N1 .
SYB O8 C38 . .
SYB N1 C38 HN1 .
SYB HN1 N1 . .
SYB C36 C37 O7 .
SYB H36 C36 . .
SYB C39 C36 H391 .
SYB H393 C39 . .
SYB H392 C39 . .
SYB H391 C39 . .
SYB O7 C36 C29 .
SYB C29 O7 C28 .
SYB O6 C29 . .
SYB C28 C29 N6 .
SYB H28 C28 . .
SYB C30 C28 C35 .
SYB C35 C30 C34 .
SYB H35 C35 . .
SYB C34 C35 C33 .
SYB H34 C34 . .
SYB C33 C34 C32 .
SYB H33 C33 . .
SYB C32 C33 C31 .
SYB H32 C32 . .
SYB C31 C32 H31 .
SYB H31 C31 . .
SYB N6 C28 C23 .
SYB HN6 N6 . .
SYB C23 N6 C22 .
SYB O4 C23 . .
SYB C22 C23 C27 .
SYB H22 C22 . .
SYB C27 C22 C26 .
SYB H271 C27 . .
SYB H272 C27 . .
SYB C26 C27 C25 .
SYB O5 C26 . .
SYB C25 C26 C24 .
SYB H25 C25 . .
SYB C81 C25 S81 .
SYB H811 C81 . .
SYB H812 C81 . .
SYB S81 C81 C97 .
SYB C97 S81 C96 .
SYB H97 C97 . .
SYB C93 C97 C92 .
SYB H93 C93 . .
SYB C94 C93 C95 .
SYB H941 C94 . .
SYB H942 C94 . .
SYB C95 C94 H951 .
SYB H952 C95 . .
SYB H951 C95 . .
SYB C92 C93 C91 .
SYB H921 C92 . .
SYB H922 C92 . .
SYB C91 C92 H911 .
SYB H912 C91 . .
SYB H911 C91 . .
SYB C96 C97 N91 .
SYB H962 C96 . .
SYB H961 C96 . .
SYB N91 C96 . .
SYB C24 C25 N5 .
SYB H241 C24 . .
SYB H242 C24 . .
SYB N5 C24 C11 .
SYB C11 N5 C10 .
SYB O3 C11 . .
SYB C10 C11 N3 .
SYB H2 C10 . .
SYB C13 C10 C14 .
SYB H131 C13 . .
SYB H132 C13 . .
SYB C14 C13 C19 .
SYB C19 C14 C18 .
SYB H19 C19 . .
SYB C18 C19 C17 .
SYB H18 C18 . .
SYB C17 C18 C16 .
SYB N4 C17 C20 .
SYB C21 N4 H211 .
SYB H213 C21 . .
SYB H212 C21 . .
SYB H211 C21 . .
SYB C20 N4 H201 .
SYB H203 C20 . .
SYB H202 C20 . .
SYB H201 C20 . .
SYB C16 C17 C15 .
SYB H16 C16 . .
SYB C15 C16 H15 .
SYB H15 C15 . .
SYB N3 C10 C6 .
SYB C12 N3 H121 .
SYB H123 C12 . .
SYB H122 C12 . .
SYB H121 C12 . .
SYB C6 N3 C5 .
SYB O2 C6 . .
SYB C5 C6 C7 .
SYB H5 C5 . .
SYB C7 C5 C8 .
SYB H71 C7 . .
SYB H72 C7 . .
SYB C8 C7 C9 .
SYB H81 C8 . .
SYB H82 C8 . .
SYB C9 C8 N2 .
SYB H91 C9 . .
SYB H92 C9 . .
SYB N2 C9 C2 .
SYB C2 N2 C1 .
SYB O1 C2 . .
SYB C1 C2 C3 .
SYB H1 C1 . .
SYB C3 C1 C4 .
SYB H31A C3 . .
SYB H32A C3 . .
SYB C4 C3 H41 .
SYB H43A C4 . .
SYB H42A C4 . .
SYB H41 C4 . END
SYB N1 C1 . ADD
SYB N2 C5 . ADD
SYB C14 C15 . ADD
SYB N5 C22 . ADD
SYB C30 C31 . ADD
SYB C41 N8 . ADD
SYB N91 C91 . ADD
SYB N91 C95 . 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
SYB N1 C1 single 1.450 0.020
SYB N1 C38 single 1.330 0.020
SYB HN1 N1 single 1.010 0.020
SYB C1 C2 single 1.500 0.020
SYB C3 C1 single 1.524 0.020
SYB H1 C1 single 1.099 0.020
SYB O1 C2 double 1.220 0.020
SYB C2 N2 single 1.330 0.020
SYB C4 C3 single 1.513 0.020
SYB H31A C3 single 1.092 0.020
SYB H32A C3 single 1.092 0.020
SYB H41 C4 single 1.059 0.020
SYB H42A C4 single 1.059 0.020
SYB H43A C4 single 1.059 0.020
SYB N2 C5 single 1.455 0.020
SYB N2 C9 single 1.455 0.020
SYB C5 C6 single 1.500 0.020
SYB C7 C5 single 1.524 0.020
SYB H5 C5 single 1.099 0.020
SYB O2 C6 double 1.220 0.020
SYB C6 N3 single 1.330 0.020
SYB C8 C7 single 1.524 0.020
SYB H71 C7 single 1.092 0.020
SYB H72 C7 single 1.092 0.020
SYB C9 C8 single 1.524 0.020
SYB H81 C8 single 1.092 0.020
SYB H82 C8 single 1.092 0.020
SYB H91 C9 single 1.092 0.020
SYB H92 C9 single 1.092 0.020
SYB N3 C10 single 1.455 0.020
SYB C12 N3 single 1.455 0.020
SYB C10 C11 single 1.500 0.020
SYB C13 C10 single 1.524 0.020
SYB H2 C10 single 1.099 0.020
SYB O3 C11 double 1.220 0.020
SYB C11 N5 single 1.330 0.020
SYB H121 C12 single 1.059 0.020
SYB H122 C12 single 1.059 0.020
SYB H123 C12 single 1.059 0.020
SYB C14 C13 single 1.511 0.020
SYB H131 C13 single 1.092 0.020
SYB H132 C13 single 1.092 0.020
SYB C14 C15 double 1.390 0.020
SYB C19 C14 single 1.390 0.020
SYB C15 C16 single 1.390 0.020
SYB H15 C15 single 1.083 0.020
SYB C16 C17 double 1.390 0.020
SYB H16 C16 single 1.083 0.020
SYB C17 C18 single 1.390 0.020
SYB N4 C17 single 1.400 0.020
SYB C18 C19 double 1.390 0.020
SYB H18 C18 single 1.083 0.020
SYB H19 C19 single 1.083 0.020
SYB C20 N4 single 1.455 0.020
SYB C21 N4 single 1.455 0.020
SYB H201 C20 single 1.059 0.020
SYB H202 C20 single 1.059 0.020
SYB H203 C20 single 1.059 0.020
SYB H211 C21 single 1.059 0.020
SYB H212 C21 single 1.059 0.020
SYB H213 C21 single 1.059 0.020
SYB N5 C22 single 1.455 0.020
SYB N5 C24 single 1.455 0.020
SYB C22 C23 single 1.500 0.020
SYB C27 C22 single 1.524 0.020
SYB H22 C22 single 1.099 0.020
SYB O4 C23 double 1.220 0.020
SYB C23 N6 single 1.330 0.020
SYB C24 C25 single 1.524 0.020
SYB H241 C24 single 1.092 0.020
SYB H242 C24 single 1.092 0.020
SYB C25 C26 single 1.500 0.020
SYB C81 C25 single 1.524 0.020
SYB H25 C25 single 1.099 0.020
SYB C26 C27 single 1.510 0.020
SYB O5 C26 double 1.220 0.020
SYB H271 C27 single 1.092 0.020
SYB H272 C27 single 1.092 0.020
SYB N6 C28 single 1.450 0.020
SYB HN6 N6 single 1.010 0.020
SYB C28 C29 single 1.500 0.020
SYB C30 C28 single 1.480 0.020
SYB H28 C28 single 1.099 0.020
SYB O6 C29 deloc 1.220 0.020
SYB C29 O7 deloc 1.454 0.020
SYB C30 C31 double 1.390 0.020
SYB C35 C30 single 1.390 0.020
SYB C31 C32 single 1.390 0.020
SYB H31 C31 single 1.083 0.020
SYB C32 C33 double 1.390 0.020
SYB H32 C32 single 1.083 0.020
SYB C33 C34 single 1.390 0.020
SYB H33 C33 single 1.083 0.020
SYB C34 C35 double 1.390 0.020
SYB H34 C34 single 1.083 0.020
SYB H35 C35 single 1.083 0.020
SYB O7 C36 single 1.426 0.020
SYB C36 C37 single 1.524 0.020
SYB C39 C36 single 1.524 0.020
SYB H36 C36 single 1.099 0.020
SYB C38 C37 single 1.500 0.020
SYB C37 N7 single 1.450 0.020
SYB H37 C37 single 1.099 0.020
SYB O8 C38 double 1.220 0.020
SYB H391 C39 single 1.059 0.020
SYB H392 C39 single 1.059 0.020
SYB H393 C39 single 1.059 0.020
SYB N7 C40 single 1.330 0.020
SYB HN7 N7 single 1.010 0.020
SYB C40 O9 double 1.220 0.020
SYB C41 C40 single 1.500 0.020
SYB C41 N8 double 1.350 0.020
SYB C45 C41 single 1.487 0.020
SYB N8 C42 single 1.337 0.020
SYB C42 C43 double 1.390 0.020
SYB H42 C42 single 1.083 0.020
SYB C43 C44 single 1.390 0.020
SYB H43 C43 single 1.083 0.020
SYB C44 C45 double 1.390 0.020
SYB H44 C44 single 1.083 0.020
SYB O10 C45 single 1.362 0.020
SYB H10 O10 single 0.967 0.020
SYB S81 C81 single 1.762 0.020
SYB H811 C81 single 1.092 0.020
SYB H812 C81 single 1.092 0.020
SYB C97 S81 single 1.765 0.020
SYB N91 C91 single 1.469 0.020
SYB N91 C95 single 1.469 0.020
SYB N91 C96 single 1.469 0.020
SYB C91 C92 single 1.524 0.020
SYB H911 C91 single 1.092 0.020
SYB H912 C91 single 1.092 0.020
SYB C92 C93 single 1.524 0.020
SYB H921 C92 single 1.092 0.020
SYB H922 C92 single 1.092 0.020
SYB C94 C93 single 1.524 0.020
SYB C93 C97 single 1.524 0.020
SYB H93 C93 single 1.099 0.020
SYB C95 C94 single 1.524 0.020
SYB H941 C94 single 1.092 0.020
SYB H942 C94 single 1.092 0.020
SYB H951 C95 single 1.092 0.020
SYB H952 C95 single 1.092 0.020
SYB C96 C97 single 1.524 0.020
SYB H961 C96 single 1.092 0.020
SYB H962 C96 single 1.092 0.020
SYB H97 C97 single 1.099 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
SYB O9 C40 C41 120.500 3.000
SYB O9 C40 N7 123.000 3.000
SYB C41 C40 N7 120.000 3.000
SYB C40 C41 C45 120.000 3.000
SYB C40 C41 N8 120.000 3.000
SYB C45 C41 N8 120.000 3.000
SYB C41 C45 O10 120.000 3.000
SYB C41 C45 C44 120.000 3.000
SYB O10 C45 C44 120.000 3.000
SYB C45 O10 H10 109.470 3.000
SYB C45 C44 H44 120.000 3.000
SYB C45 C44 C43 120.000 3.000
SYB H44 C44 C43 120.000 3.000
SYB C44 C43 H43 120.000 3.000
SYB C44 C43 C42 120.000 3.000
SYB H43 C43 C42 120.000 3.000
SYB C43 C42 H42 120.000 3.000
SYB C43 C42 N8 120.000 3.000
SYB H42 C42 N8 120.000 3.000
SYB C42 N8 C41 120.000 3.000
SYB C40 N7 HN7 120.000 3.000
SYB C40 N7 C37 121.500 3.000
SYB HN7 N7 C37 118.500 3.000
SYB N7 C37 H37 108.550 3.000
SYB N7 C37 C38 111.600 3.000
SYB N7 C37 C36 110.000 3.000
SYB H37 C37 C38 108.810 3.000
SYB H37 C37 C36 108.340 3.000
SYB C38 C37 C36 109.470 3.000
SYB C37 C38 O8 120.500 3.000
SYB C37 C38 N1 116.500 3.000
SYB O8 C38 N1 123.000 3.000
SYB C38 N1 HN1 120.000 3.000
SYB C38 N1 C1 121.500 3.000
SYB HN1 N1 C1 118.500 3.000
SYB C37 C36 H36 108.340 3.000
SYB C37 C36 C39 111.000 3.000
SYB C37 C36 O7 109.470 3.000
SYB H36 C36 C39 108.340 3.000
SYB H36 C36 O7 109.470 3.000
SYB C39 C36 O7 109.470 3.000
SYB C36 C39 H393 109.470 3.000
SYB C36 C39 H392 109.470 3.000
SYB C36 C39 H391 109.470 3.000
SYB H393 C39 H392 109.470 3.000
SYB H393 C39 H391 109.470 3.000
SYB H392 C39 H391 109.470 3.000
SYB C36 O7 C29 111.800 3.000
SYB O7 C29 O6 119.000 3.000
SYB O7 C29 C28 120.000 3.000
SYB O6 C29 C28 120.500 3.000
SYB C29 C28 H28 108.810 3.000
SYB C29 C28 C30 109.500 3.000
SYB C29 C28 N6 111.600 3.000
SYB H28 C28 C30 109.470 3.000
SYB H28 C28 N6 108.550 3.000
SYB C30 C28 N6 109.470 3.000
SYB C28 C30 C35 120.000 3.000
SYB C28 C30 C31 120.000 3.000
SYB C35 C30 C31 120.000 3.000
SYB C30 C35 H35 120.000 3.000
SYB C30 C35 C34 120.000 3.000
SYB H35 C35 C34 120.000 3.000
SYB C35 C34 H34 120.000 3.000
SYB C35 C34 C33 120.000 3.000
SYB H34 C34 C33 120.000 3.000
SYB C34 C33 H33 120.000 3.000
SYB C34 C33 C32 120.000 3.000
SYB H33 C33 C32 120.000 3.000
SYB C33 C32 H32 120.000 3.000
SYB C33 C32 C31 120.000 3.000
SYB H32 C32 C31 120.000 3.000
SYB C32 C31 H31 120.000 3.000
SYB C32 C31 C30 120.000 3.000
SYB H31 C31 C30 120.000 3.000
SYB C28 N6 HN6 118.500 3.000
SYB C28 N6 C23 121.500 3.000
SYB HN6 N6 C23 120.000 3.000
SYB N6 C23 O4 123.000 3.000
SYB N6 C23 C22 116.500 3.000
SYB O4 C23 C22 120.500 3.000
SYB C23 C22 H22 108.810 3.000
SYB C23 C22 C27 109.470 3.000
SYB C23 C22 N5 111.600 3.000
SYB H22 C22 C27 108.340 3.000
SYB H22 C22 N5 109.470 3.000
SYB C27 C22 N5 105.000 3.000
SYB C22 C27 H271 109.470 3.000
SYB C22 C27 H272 109.470 3.000
SYB C22 C27 C26 109.470 3.000
SYB H271 C27 H272 107.900 3.000
SYB H271 C27 C26 109.470 3.000
SYB H272 C27 C26 109.470 3.000
SYB C27 C26 O5 120.500 3.000
SYB C27 C26 C25 120.000 3.000
SYB O5 C26 C25 120.500 3.000
SYB C26 C25 H25 108.810 3.000
SYB C26 C25 C81 109.470 3.000
SYB C26 C25 C24 109.470 3.000
SYB H25 C25 C81 108.340 3.000
SYB H25 C25 C24 108.340 3.000
SYB C81 C25 C24 109.470 3.000
SYB C25 C81 H811 109.470 3.000
SYB C25 C81 H812 109.470 3.000
SYB C25 C81 S81 109.500 3.000
SYB H811 C81 H812 107.900 3.000
SYB H811 C81 S81 109.500 3.000
SYB H812 C81 S81 109.500 3.000
SYB C81 S81 C97 99.976 3.000
SYB S81 C97 H97 109.500 3.000
SYB S81 C97 C93 109.500 3.000
SYB S81 C97 C96 109.500 3.000
SYB H97 C97 C93 108.340 3.000
SYB H97 C97 C96 108.340 3.000
SYB C93 C97 C96 111.000 3.000
SYB C97 C93 H93 108.340 3.000
SYB C97 C93 C94 111.000 3.000
SYB C97 C93 C92 111.000 3.000
SYB H93 C93 C94 108.340 3.000
SYB H93 C93 C92 108.340 3.000
SYB C94 C93 C92 109.470 3.000
SYB C93 C94 H941 109.470 3.000
SYB C93 C94 H942 109.470 3.000
SYB C93 C94 C95 111.000 3.000
SYB H941 C94 H942 107.900 3.000
SYB H941 C94 C95 109.470 3.000
SYB H942 C94 C95 109.470 3.000
SYB C94 C95 H952 109.470 3.000
SYB C94 C95 H951 109.470 3.000
SYB C94 C95 N91 109.470 3.000
SYB H952 C95 H951 107.900 3.000
SYB H952 C95 N91 109.470 3.000
SYB H951 C95 N91 109.470 3.000
SYB C93 C92 H921 109.470 3.000
SYB C93 C92 H922 109.470 3.000
SYB C93 C92 C91 111.000 3.000
SYB H921 C92 H922 107.900 3.000
SYB H921 C92 C91 109.470 3.000
SYB H922 C92 C91 109.470 3.000
SYB C92 C91 H912 109.470 3.000
SYB C92 C91 H911 109.470 3.000
SYB C92 C91 N91 109.470 3.000
SYB H912 C91 H911 107.900 3.000
SYB H912 C91 N91 109.470 3.000
SYB H911 C91 N91 109.470 3.000
SYB C97 C96 H962 109.470 3.000
SYB C97 C96 H961 109.470 3.000
SYB C97 C96 N91 109.500 3.000
SYB H962 C96 H961 107.900 3.000
SYB H962 C96 N91 109.470 3.000
SYB H961 C96 N91 109.470 3.000
SYB C96 N91 C91 109.470 3.000
SYB C96 N91 C95 109.470 3.000
SYB C91 N91 C95 109.470 3.000
SYB C25 C24 H241 109.470 3.000
SYB C25 C24 H242 109.470 3.000
SYB C25 C24 N5 105.000 3.000
SYB H241 C24 H242 107.900 3.000
SYB H241 C24 N5 109.470 3.000
SYB H242 C24 N5 109.470 3.000
SYB C24 N5 C11 127.000 3.000
SYB C24 N5 C22 112.000 3.000
SYB C11 N5 C22 121.000 3.000
SYB N5 C11 O3 123.000 3.000
SYB N5 C11 C10 116.500 3.000
SYB O3 C11 C10 120.500 3.000
SYB C11 C10 H2 108.810 3.000
SYB C11 C10 C13 109.470 3.000
SYB C11 C10 N3 111.600 3.000
SYB H2 C10 C13 108.340 3.000
SYB H2 C10 N3 109.470 3.000
SYB C13 C10 N3 105.000 3.000
SYB C10 C13 H131 109.470 3.000
SYB C10 C13 H132 109.470 3.000
SYB C10 C13 C14 109.470 3.000
SYB H131 C13 H132 107.900 3.000
SYB H131 C13 C14 109.470 3.000
SYB H132 C13 C14 109.470 3.000
SYB C13 C14 C19 120.000 3.000
SYB C13 C14 C15 120.000 3.000
SYB C19 C14 C15 120.000 3.000
SYB C14 C19 H19 120.000 3.000
SYB C14 C19 C18 120.000 3.000
SYB H19 C19 C18 120.000 3.000
SYB C19 C18 H18 120.000 3.000
SYB C19 C18 C17 120.000 3.000
SYB H18 C18 C17 120.000 3.000
SYB C18 C17 N4 120.000 3.000
SYB C18 C17 C16 120.000 3.000
SYB N4 C17 C16 120.000 3.000
SYB C17 N4 C21 120.000 3.000
SYB C17 N4 C20 120.000 3.000
SYB C21 N4 C20 120.000 3.000
SYB N4 C21 H213 109.470 3.000
SYB N4 C21 H212 109.470 3.000
SYB N4 C21 H211 109.470 3.000
SYB H213 C21 H212 109.470 3.000
SYB H213 C21 H211 109.470 3.000
SYB H212 C21 H211 109.470 3.000
SYB N4 C20 H203 109.470 3.000
SYB N4 C20 H202 109.470 3.000
SYB N4 C20 H201 109.470 3.000
SYB H203 C20 H202 109.470 3.000
SYB H203 C20 H201 109.470 3.000
SYB H202 C20 H201 109.470 3.000
SYB C17 C16 H16 120.000 3.000
SYB C17 C16 C15 120.000 3.000
SYB H16 C16 C15 120.000 3.000
SYB C16 C15 H15 120.000 3.000
SYB C16 C15 C14 120.000 3.000
SYB H15 C15 C14 120.000 3.000
SYB C10 N3 C12 120.000 3.000
SYB C10 N3 C6 121.000 3.000
SYB C12 N3 C6 127.000 3.000
SYB N3 C12 H123 109.470 3.000
SYB N3 C12 H122 109.470 3.000
SYB N3 C12 H121 109.470 3.000
SYB H123 C12 H122 109.470 3.000
SYB H123 C12 H121 109.470 3.000
SYB H122 C12 H121 109.470 3.000
SYB N3 C6 O2 123.000 3.000
SYB N3 C6 C5 116.500 3.000
SYB O2 C6 C5 120.500 3.000
SYB C6 C5 H5 108.810 3.000
SYB C6 C5 C7 109.470 3.000
SYB C6 C5 N2 111.600 3.000
SYB H5 C5 C7 108.340 3.000
SYB H5 C5 N2 109.470 3.000
SYB C7 C5 N2 105.000 3.000
SYB C5 C7 H71 109.470 3.000
SYB C5 C7 H72 109.470 3.000
SYB C5 C7 C8 111.000 3.000
SYB H71 C7 H72 107.900 3.000
SYB H71 C7 C8 109.470 3.000
SYB H72 C7 C8 109.470 3.000
SYB C7 C8 H81 109.470 3.000
SYB C7 C8 H82 109.470 3.000
SYB C7 C8 C9 111.000 3.000
SYB H81 C8 H82 107.900 3.000
SYB H81 C8 C9 109.470 3.000
SYB H82 C8 C9 109.470 3.000
SYB C8 C9 H91 109.470 3.000
SYB C8 C9 H92 109.470 3.000
SYB C8 C9 N2 105.000 3.000
SYB H91 C9 H92 107.900 3.000
SYB H91 C9 N2 109.470 3.000
SYB H92 C9 N2 109.470 3.000
SYB C9 N2 C2 127.000 3.000
SYB C9 N2 C5 112.000 3.000
SYB C2 N2 C5 121.000 3.000
SYB N2 C2 O1 123.000 3.000
SYB N2 C2 C1 116.500 3.000
SYB O1 C2 C1 120.500 3.000
SYB C2 C1 H1 108.810 3.000
SYB C2 C1 C3 109.470 3.000
SYB C2 C1 N1 111.600 3.000
SYB H1 C1 C3 108.340 3.000
SYB H1 C1 N1 108.550 3.000
SYB C3 C1 N1 110.000 3.000
SYB C1 C3 H31A 109.470 3.000
SYB C1 C3 H32A 109.470 3.000
SYB C1 C3 C4 111.000 3.000
SYB H31A C3 H32A 107.900 3.000
SYB H31A C3 C4 109.470 3.000
SYB H32A C3 C4 109.470 3.000
SYB C3 C4 H43A 109.470 3.000
SYB C3 C4 H42A 109.470 3.000
SYB C3 C4 H41 109.470 3.000
SYB H43A C4 H42A 109.470 3.000
SYB H43A C4 H41 109.470 3.000
SYB H42A C4 H41 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
SYB var_1 O9 C40 C41 C45 -0.323 20.000 1
SYB CONST_1 C40 C41 N8 C42 180.000 0.000 0
SYB CONST_2 C40 C41 C45 C44 180.000 0.000 0
SYB var_2 C41 C45 O10 H10 -90.515 20.000 1
SYB CONST_3 C41 C45 C44 C43 0.000 0.000 0
SYB CONST_4 C45 C44 C43 C42 0.000 0.000 0
SYB CONST_5 C44 C43 C42 N8 0.000 0.000 0
SYB CONST_6 C43 C42 N8 C41 0.000 0.000 0
SYB CONST_7 O9 C40 N7 C37 0.000 0.000 0
SYB var_3 C40 N7 C37 C36 154.651 20.000 3
SYB var_4 N7 C37 C38 N1 83.493 20.000 3
SYB CONST_8 C37 C38 N1 C1 180.000 0.000 0
SYB var_5 C38 N1 C1 C2 74.848 20.000 3
SYB var_6 N7 C37 C36 O7 27.096 20.000 3
SYB var_7 C37 C36 C39 H391 59.914 20.000 3
SYB var_8 C37 C36 O7 C29 103.769 20.000 1
SYB var_9 C36 O7 C29 C28 175.452 20.000 1
SYB var_10 O7 C29 C28 N6 108.481 20.000 3
SYB var_11 C29 C28 C30 C35 -55.683 20.000 1
SYB CONST_9 C28 C30 C31 C32 180.000 0.000 0
SYB CONST_10 C28 C30 C35 C34 180.000 0.000 0
SYB CONST_11 C30 C35 C34 C33 0.000 0.000 0
SYB CONST_12 C35 C34 C33 C32 0.000 0.000 0
SYB CONST_13 C34 C33 C32 C31 0.000 0.000 0
SYB CONST_14 C33 C32 C31 C30 0.000 0.000 0
SYB var_12 C29 C28 N6 C23 172.038 20.000 3
SYB CONST_15 C28 N6 C23 C22 180.000 0.000 0
SYB var_13 N6 C23 C22 C27 155.389 20.000 3
SYB var_14 C23 C22 C27 C26 180.000 20.000 3
SYB var_15 C22 C27 C26 C25 60.000 20.000 3
SYB var_16 C27 C26 C25 C24 -60.000 20.000 3
SYB var_17 C26 C25 C81 S81 66.404 20.000 3
SYB var_18 C25 C81 S81 C97 176.237 20.000 1
SYB var_19 C81 S81 C97 C96 70.919 20.000 1
SYB var_20 S81 C97 C93 C92 -61.498 20.000 3
SYB var_21 C97 C93 C94 C95 60.000 20.000 3
SYB var_22 C93 C94 C95 N91 0.000 20.000 3
SYB var_23 C97 C93 C92 C91 -60.000 20.000 3
SYB var_24 C93 C92 C91 N91 0.000 20.000 3
SYB var_25 S81 C97 C96 N91 119.775 20.000 3
SYB var_26 C97 C96 N91 C91 -60.485 20.000 1
SYB var_27 C96 N91 C91 C92 60.000 20.000 1
SYB var_28 C96 N91 C95 C94 -60.000 20.000 1
SYB var_29 C26 C25 C24 N5 60.000 20.000 3
SYB var_30 C25 C24 N5 C11 120.000 20.000 1
SYB var_31 C24 N5 C22 C23 180.000 20.000 3
SYB CONST_16 C24 N5 C11 C10 0.000 0.000 0
SYB var_32 N5 C11 C10 N3 71.354 20.000 3
SYB var_33 C11 C10 C13 C14 75.011 20.000 3
SYB var_34 C10 C13 C14 C19 -96.526 20.000 2
SYB CONST_17 C13 C14 C15 C16 180.000 0.000 0
SYB CONST_18 C13 C14 C19 C18 180.000 0.000 0
SYB CONST_19 C14 C19 C18 C17 0.000 0.000 0
SYB CONST_20 C19 C18 C17 C16 0.000 0.000 0
SYB var_35 C18 C17 N4 C20 -179.235 20.000 1
SYB var_36 C17 N4 C21 H211 -4.669 20.000 1
SYB var_37 C17 N4 C20 H201 3.892 20.000 1
SYB CONST_21 C18 C17 C16 C15 0.000 0.000 0
SYB CONST_22 C17 C16 C15 C14 0.000 0.000 0
SYB var_38 C11 C10 N3 C6 -173.617 20.000 3
SYB var_39 C10 N3 C12 H121 89.956 20.000 1
SYB CONST_23 C10 N3 C6 C5 180.000 0.000 0
SYB var_40 N3 C6 C5 C7 -172.011 20.000 3
SYB var_41 C6 C5 C7 C8 -120.000 20.000 3
SYB var_42 C5 C7 C8 C9 30.000 20.000 3
SYB var_43 C7 C8 C9 N2 -60.000 20.000 3
SYB var_44 C8 C9 N2 C2 -120.000 20.000 1
SYB var_45 C9 N2 C5 C6 90.000 20.000 3
SYB CONST_24 C9 N2 C2 C1 0.000 0.000 0
SYB var_46 N2 C2 C1 C3 78.887 20.000 3
SYB var_47 C2 C1 C3 C4 -176.485 20.000 3
SYB var_48 C1 C3 C4 H41 -59.935 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
SYB chir_01 C1 N1 C2 C3 negativ
SYB chir_02 C5 N2 C6 C7 positiv
SYB chir_03 C10 N3 C11 C13 positiv
SYB chir_04 C22 N5 C23 C27 positiv
SYB chir_05 C25 C24 C26 C81 positiv
SYB chir_06 C28 N6 C29 C30 positiv
SYB chir_07 C36 O7 C37 C39 negativ
SYB chir_08 C37 C36 C38 N7 negativ
SYB chir_09 N91 C91 C95 C96 negativ
SYB chir_10 C93 C92 C94 C97 positiv
SYB chir_11 C97 S81 C93 C96 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
SYB plan-1 N1 0.020
SYB plan-1 C1 0.020
SYB plan-1 C38 0.020
SYB plan-1 HN1 0.020
SYB plan-2 C2 0.020
SYB plan-2 C1 0.020
SYB plan-2 O1 0.020
SYB plan-2 N2 0.020
SYB plan-3 N2 0.020
SYB plan-3 C2 0.020
SYB plan-3 C5 0.020
SYB plan-3 C9 0.020
SYB plan-4 C6 0.020
SYB plan-4 C5 0.020
SYB plan-4 O2 0.020
SYB plan-4 N3 0.020
SYB plan-5 N3 0.020
SYB plan-5 C6 0.020
SYB plan-5 C10 0.020
SYB plan-5 C12 0.020
SYB plan-6 C11 0.020
SYB plan-6 C10 0.020
SYB plan-6 O3 0.020
SYB plan-6 N5 0.020
SYB plan-7 C14 0.020
SYB plan-7 C13 0.020
SYB plan-7 C15 0.020
SYB plan-7 C19 0.020
SYB plan-7 C16 0.020
SYB plan-7 C17 0.020
SYB plan-7 C18 0.020
SYB plan-7 H15 0.020
SYB plan-7 H16 0.020
SYB plan-7 N4 0.020
SYB plan-7 H18 0.020
SYB plan-7 H19 0.020
SYB plan-8 N4 0.020
SYB plan-8 C17 0.020
SYB plan-8 C20 0.020
SYB plan-8 C21 0.020
SYB plan-9 N5 0.020
SYB plan-9 C11 0.020
SYB plan-9 C22 0.020
SYB plan-9 C24 0.020
SYB plan-10 C23 0.020
SYB plan-10 C22 0.020
SYB plan-10 O4 0.020
SYB plan-10 N6 0.020
SYB plan-10 HN6 0.020
SYB plan-11 C26 0.020
SYB plan-11 C25 0.020
SYB plan-11 C27 0.020
SYB plan-11 O5 0.020
SYB plan-12 N6 0.020
SYB plan-12 C23 0.020
SYB plan-12 C28 0.020
SYB plan-12 HN6 0.020
SYB plan-13 C29 0.020
SYB plan-13 C28 0.020
SYB plan-13 O6 0.020
SYB plan-13 O7 0.020
SYB plan-14 C30 0.020
SYB plan-14 C28 0.020
SYB plan-14 C31 0.020
SYB plan-14 C35 0.020
SYB plan-14 C32 0.020
SYB plan-14 C33 0.020
SYB plan-14 C34 0.020
SYB plan-14 H31 0.020
SYB plan-14 H32 0.020
SYB plan-14 H33 0.020
SYB plan-14 H34 0.020
SYB plan-14 H35 0.020
SYB plan-15 C38 0.020
SYB plan-15 N1 0.020
SYB plan-15 C37 0.020
SYB plan-15 O8 0.020
SYB plan-15 HN1 0.020
SYB plan-16 N7 0.020
SYB plan-16 C37 0.020
SYB plan-16 C40 0.020
SYB plan-16 HN7 0.020
SYB plan-17 C40 0.020
SYB plan-17 N7 0.020
SYB plan-17 O9 0.020
SYB plan-17 C41 0.020
SYB plan-17 HN7 0.020
SYB plan-18 C41 0.020
SYB plan-18 C40 0.020
SYB plan-18 N8 0.020
SYB plan-18 C45 0.020
SYB plan-18 C42 0.020
SYB plan-18 C43 0.020
SYB plan-18 C44 0.020
SYB plan-18 H42 0.020
SYB plan-18 H43 0.020
SYB plan-18 H44 0.020
SYB plan-18 O10 0.020
# ------------------------------------------------------
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