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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
SPR SPR 'SPIRAMYCIN I ' non-polymer 133 59 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPR
#
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
SPR O1 O O -0.500 0.000 0.000 0.000
SPR C1 C C 0.000 -0.314 0.196 -1.195
SPR O15 O O2 -0.500 0.159 -0.534 -2.094
SPR C15 C CH1 0.000 1.109 -1.661 -1.818
SPR H15 H H 0.000 0.986 -1.973 -0.772
SPR C16 C CH3 0.000 2.550 -1.187 -2.018
SPR H163 H H 0.000 3.219 -1.969 -1.768
SPR H162 H H 0.000 2.695 -0.910 -3.030
SPR H161 H H 0.000 2.738 -0.351 -1.394
SPR C14 C CH2 0.000 0.840 -2.867 -2.719
SPR H141 H H 0.000 1.438 -3.716 -2.381
SPR H142 H H 0.000 1.110 -2.621 -3.748
SPR C13 C C1 0.000 -0.624 -3.224 -2.654
SPR H13 H H 0.000 -1.008 -3.774 -1.812
SPR C12 C C1 0.000 -1.439 -2.859 -3.637
SPR H12 H H 0.000 -1.055 -2.311 -4.480
SPR C11 C C1 0.000 -2.869 -3.204 -3.573
SPR H11 H H 0.000 -3.248 -3.781 -2.746
SPR C10 C C1 0.000 -3.691 -2.803 -4.537
SPR H10 H H 0.000 -3.311 -2.229 -5.365
SPR C9 C CH1 0.000 -5.157 -3.151 -4.470
SPR H9 H H 0.000 -5.281 -4.120 -3.965
SPR O1C O O2 0.000 -5.688 -3.232 -5.794
SPR C1C C CH1 0.000 -5.527 -4.586 -6.221
SPR H1C1 H H 0.000 -5.999 -5.258 -5.491
SPR O5C O O2 0.000 -4.137 -4.891 -6.318
SPR C5C C CH1 0.000 -4.019 -6.291 -6.568
SPR H5C H H 0.000 -4.593 -6.847 -5.813
SPR C6C C CH3 0.000 -2.547 -6.697 -6.488
SPR H6C3 H H 0.000 -2.146 -6.394 -5.555
SPR H6C2 H H 0.000 -2.464 -7.749 -6.581
SPR H6C1 H H 0.000 -2.007 -6.231 -7.271
SPR C4C C CH1 0.000 -4.562 -6.615 -7.962
SPR H4C H H 0.000 -4.004 -6.042 -8.716
SPR N4C N NT 0.000 -4.413 -8.053 -8.227
SPR C8C C CH3 0.000 -4.877 -8.278 -9.602
SPR H8C3 H H 0.000 -4.834 -9.313 -9.824
SPR H8C2 H H 0.000 -5.875 -7.938 -9.698
SPR H8C1 H H 0.000 -4.256 -7.746 -10.276
SPR C7C C CH3 0.000 -5.360 -8.745 -7.343
SPR H7C3 H H 0.000 -5.218 -8.416 -6.347
SPR H7C2 H H 0.000 -6.350 -8.529 -7.649
SPR H7C1 H H 0.000 -5.194 -9.790 -7.398
SPR C3C C CH2 0.000 -6.045 -6.233 -8.021
SPR H3C1 H H 0.000 -6.620 -6.874 -7.349
SPR H3C2 H H 0.000 -6.417 -6.351 -9.041
SPR C2C C CH2 0.000 -6.193 -4.771 -7.587
SPR H2C2 H H 0.000 -7.252 -4.514 -7.514
SPR H2C1 H H 0.000 -5.712 -4.119 -8.319
SPR C8 C CH1 0.000 -5.900 -2.067 -3.685
SPR H8 H H 0.000 -6.607 -2.539 -2.988
SPR C20 C CH3 0.000 -6.666 -1.169 -4.658
SPR H203 H H 0.000 -7.236 -0.462 -4.114
SPR H202 H H 0.000 -5.980 -0.661 -5.286
SPR H201 H H 0.000 -7.314 -1.761 -5.252
SPR C7 C CH2 0.000 -4.892 -1.227 -2.899
SPR H71 H H 0.000 -3.923 -1.259 -3.401
SPR H72 H H 0.000 -4.792 -1.630 -1.889
SPR C6 C CH1 0.000 -5.382 0.221 -2.825
SPR H6 H H 0.000 -6.476 0.243 -2.926
SPR C18 C CH2 0.000 -4.750 1.032 -3.958
SPR H181 H H 0.000 -5.054 0.612 -4.919
SPR H182 H H 0.000 -3.662 0.991 -3.872
SPR C19 C C1 0.000 -5.209 2.464 -3.867
SPR H19 H H 0.000 -6.260 2.690 -3.814
SPR O19 O O 0.000 -4.398 3.359 -3.853
SPR C5 C CH1 0.000 -4.983 0.827 -1.479
SPR H5 H H 0.000 -4.774 0.020 -0.762
SPR C4 C CH1 0.000 -3.730 1.687 -1.658
SPR H4 H H 0.000 -3.439 1.693 -2.717
SPR O4 O O2 0.000 -4.004 3.022 -1.231
SPR C17 C CH3 0.000 -3.004 3.857 -1.819
SPR H173 H H 0.000 -3.272 4.874 -1.691
SPR H172 H H 0.000 -2.072 3.677 -1.350
SPR H171 H H 0.000 -2.926 3.641 -2.853
SPR C3 C CH1 0.000 -2.590 1.106 -0.819
SPR H3 H H 0.000 -2.759 0.032 -0.662
SPR O3 O OH1 0.000 -2.543 1.772 0.446
SPR HO3 H H 0.000 -1.822 1.406 0.976
SPR C2 C CH2 0.000 -1.263 1.312 -1.552
SPR H22 H H 0.000 -0.829 2.269 -1.256
SPR H21 H H 0.000 -1.439 1.312 -2.629
SPR O1A O O2 0.000 -6.050 1.638 -0.986
SPR C1A C CH1 0.000 -5.981 1.590 0.441
SPR H1A H H 0.000 -4.978 1.895 0.769
SPR O5A O O2 0.000 -6.241 0.259 0.884
SPR C5A C CH1 0.000 -5.986 0.213 2.286
SPR H5A H H 0.000 -4.982 0.611 2.488
SPR C6A C CH3 0.000 -6.066 -1.236 2.771
SPR H6A3 H H 0.000 -5.764 -1.288 3.785
SPR H6A2 H H 0.000 -7.063 -1.585 2.682
SPR H6A1 H H 0.000 -5.427 -1.843 2.182
SPR C4A C CH1 0.000 -7.025 1.055 3.029
SPR H4A H H 0.000 -8.032 0.673 2.810
SPR C3A C CH1 0.000 -6.916 2.510 2.562
SPR H3A H H 0.000 -5.948 2.926 2.874
SPR N3A N NT 0.000 -8.005 3.300 3.152
SPR C8A C CH3 0.000 -9.211 3.012 2.364
SPR H8A3 H H 0.000 -10.053 3.449 2.834
SPR H8A2 H H 0.000 -9.101 3.417 1.391
SPR H8A1 H H 0.000 -9.347 1.964 2.297
SPR C7A C CH3 0.000 -7.677 4.713 2.919
SPR H7A3 H H 0.000 -6.679 4.898 3.221
SPR H7A2 H H 0.000 -7.780 4.934 1.888
SPR H7A1 H H 0.000 -8.334 5.326 3.479
SPR C2A C CH1 0.000 -7.022 2.543 1.034
SPR H2A H H 0.000 -8.029 2.226 0.728
SPR O2A O OH1 0.000 -6.776 3.870 0.565
SPR HO2A H H 0.000 -6.843 3.889 -0.399
SPR O4A O O2 0.000 -6.783 0.982 4.436
SPR C1B C CH1 0.000 -7.914 0.332 5.017
SPR H1B H H 0.000 -8.218 -0.512 4.381
SPR O5B O O2 0.000 -8.993 1.260 5.121
SPR C5B C CH1 0.000 -8.506 2.416 5.798
SPR H5B H H 0.000 -7.596 2.775 5.297
SPR C6B C CH3 0.000 -9.573 3.511 5.763
SPR H6B3 H H 0.000 -9.798 3.754 4.756
SPR H6B2 H H 0.000 -10.450 3.167 6.246
SPR H6B1 H H 0.000 -9.212 4.374 6.260
SPR C4B C CH1 0.000 -8.183 2.067 7.252
SPR H4B H H 0.000 -9.086 1.685 7.748
SPR O4B O OH1 0.000 -7.720 3.234 7.934
SPR HO4B H H 0.000 -8.411 3.911 7.918
SPR C3B C CT 0.000 -7.091 0.991 7.277
SPR O3B O OH1 0.000 -5.872 1.528 6.760
SPR HO3B H H 0.000 -5.190 0.843 6.767
SPR C7B C CH3 0.000 -6.872 0.515 8.715
SPR H7B3 H H 0.000 -6.559 1.330 9.315
SPR H7B2 H H 0.000 -7.777 0.122 9.100
SPR H7B1 H H 0.000 -6.127 -0.239 8.729
SPR C2B C CH2 0.000 -7.543 -0.188 6.408
SPR H2B2 H H 0.000 -8.412 -0.668 6.862
SPR H2B1 H H 0.000 -6.731 -0.913 6.322
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
SPR O1 n/a C1 START
SPR C1 O1 O15 .
SPR O15 C1 C15 .
SPR C15 O15 C14 .
SPR H15 C15 . .
SPR C16 C15 H161 .
SPR H163 C16 . .
SPR H162 C16 . .
SPR H161 C16 . .
SPR C14 C15 C13 .
SPR H141 C14 . .
SPR H142 C14 . .
SPR C13 C14 C12 .
SPR H13 C13 . .
SPR C12 C13 C11 .
SPR H12 C12 . .
SPR C11 C12 C10 .
SPR H11 C11 . .
SPR C10 C11 C9 .
SPR H10 C10 . .
SPR C9 C10 C8 .
SPR H9 C9 . .
SPR O1C C9 C1C .
SPR C1C O1C O5C .
SPR H1C1 C1C . .
SPR O5C C1C C5C .
SPR C5C O5C C4C .
SPR H5C C5C . .
SPR C6C C5C H6C1 .
SPR H6C3 C6C . .
SPR H6C2 C6C . .
SPR H6C1 C6C . .
SPR C4C C5C C3C .
SPR H4C C4C . .
SPR N4C C4C C7C .
SPR C8C N4C H8C1 .
SPR H8C3 C8C . .
SPR H8C2 C8C . .
SPR H8C1 C8C . .
SPR C7C N4C H7C1 .
SPR H7C3 C7C . .
SPR H7C2 C7C . .
SPR H7C1 C7C . .
SPR C3C C4C C2C .
SPR H3C1 C3C . .
SPR H3C2 C3C . .
SPR C2C C3C H2C1 .
SPR H2C2 C2C . .
SPR H2C1 C2C . .
SPR C8 C9 C7 .
SPR H8 C8 . .
SPR C20 C8 H201 .
SPR H203 C20 . .
SPR H202 C20 . .
SPR H201 C20 . .
SPR C7 C8 C6 .
SPR H71 C7 . .
SPR H72 C7 . .
SPR C6 C7 C5 .
SPR H6 C6 . .
SPR C18 C6 C19 .
SPR H181 C18 . .
SPR H182 C18 . .
SPR C19 C18 O19 .
SPR H19 C19 . .
SPR O19 C19 . .
SPR C5 C6 O1A .
SPR H5 C5 . .
SPR C4 C5 C3 .
SPR H4 C4 . .
SPR O4 C4 C17 .
SPR C17 O4 H171 .
SPR H173 C17 . .
SPR H172 C17 . .
SPR H171 C17 . .
SPR C3 C4 C2 .
SPR H3 C3 . .
SPR O3 C3 HO3 .
SPR HO3 O3 . .
SPR C2 C3 H21 .
SPR H22 C2 . .
SPR H21 C2 . .
SPR O1A C5 C1A .
SPR C1A O1A O5A .
SPR H1A C1A . .
SPR O5A C1A C5A .
SPR C5A O5A C4A .
SPR H5A C5A . .
SPR C6A C5A H6A1 .
SPR H6A3 C6A . .
SPR H6A2 C6A . .
SPR H6A1 C6A . .
SPR C4A C5A O4A .
SPR H4A C4A . .
SPR C3A C4A C2A .
SPR H3A C3A . .
SPR N3A C3A C7A .
SPR C8A N3A H8A1 .
SPR H8A3 C8A . .
SPR H8A2 C8A . .
SPR H8A1 C8A . .
SPR C7A N3A H7A1 .
SPR H7A3 C7A . .
SPR H7A2 C7A . .
SPR H7A1 C7A . .
SPR C2A C3A O2A .
SPR H2A C2A . .
SPR O2A C2A HO2A .
SPR HO2A O2A . .
SPR O4A C4A C1B .
SPR C1B O4A O5B .
SPR H1B C1B . .
SPR O5B C1B C5B .
SPR C5B O5B C4B .
SPR H5B C5B . .
SPR C6B C5B H6B1 .
SPR H6B3 C6B . .
SPR H6B2 C6B . .
SPR H6B1 C6B . .
SPR C4B C5B C3B .
SPR H4B C4B . .
SPR O4B C4B HO4B .
SPR HO4B O4B . .
SPR C3B C4B C2B .
SPR O3B C3B HO3B .
SPR HO3B O3B . .
SPR C7B C3B H7B1 .
SPR H7B3 C7B . .
SPR H7B2 C7B . .
SPR H7B1 C7B . .
SPR C2B C3B H2B1 .
SPR H2B2 C2B . .
SPR H2B1 C2B . END
SPR C1 C2 . ADD
SPR C1A C2A . ADD
SPR C1B C2B . ADD
SPR C1C C2C . 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
SPR C19 C18 single 1.510 0.020
SPR C18 C6 single 1.524 0.020
SPR H181 C18 single 1.092 0.020
SPR H182 C18 single 1.092 0.020
SPR O19 C19 double 1.220 0.020
SPR H19 C19 single 1.077 0.020
SPR C1 C2 single 1.510 0.020
SPR C1 O1 deloc 1.220 0.020
SPR O15 C1 deloc 1.454 0.020
SPR C2 C3 single 1.524 0.020
SPR H21 C2 single 1.092 0.020
SPR H22 C2 single 1.092 0.020
SPR C3 C4 single 1.524 0.020
SPR O3 C3 single 1.432 0.020
SPR H3 C3 single 1.099 0.020
SPR C4 C5 single 1.524 0.020
SPR O4 C4 single 1.426 0.020
SPR H4 C4 single 1.099 0.020
SPR C5 C6 single 1.524 0.020
SPR O1A C5 single 1.426 0.020
SPR H5 C5 single 1.099 0.020
SPR C6 C7 single 1.524 0.020
SPR H6 C6 single 1.099 0.020
SPR C7 C8 single 1.524 0.020
SPR H71 C7 single 1.092 0.020
SPR H72 C7 single 1.092 0.020
SPR C8 C9 single 1.524 0.020
SPR C20 C8 single 1.524 0.020
SPR H8 C8 single 1.099 0.020
SPR C9 C10 single 1.510 0.020
SPR O1C C9 single 1.426 0.020
SPR H9 C9 single 1.099 0.020
SPR C10 C11 double 1.330 0.020
SPR H10 C10 single 1.077 0.020
SPR C11 C12 single 1.460 0.020
SPR H11 C11 single 1.077 0.020
SPR C12 C13 double 1.330 0.020
SPR H12 C12 single 1.077 0.020
SPR C13 C14 single 1.510 0.020
SPR H13 C13 single 1.077 0.020
SPR C14 C15 single 1.524 0.020
SPR H141 C14 single 1.092 0.020
SPR H142 C14 single 1.092 0.020
SPR C16 C15 single 1.524 0.020
SPR C15 O15 single 1.426 0.020
SPR H15 C15 single 1.099 0.020
SPR H161 C16 single 1.059 0.020
SPR H162 C16 single 1.059 0.020
SPR H163 C16 single 1.059 0.020
SPR C17 O4 single 1.426 0.020
SPR H171 C17 single 1.059 0.020
SPR H172 C17 single 1.059 0.020
SPR H173 C17 single 1.059 0.020
SPR H201 C20 single 1.059 0.020
SPR H202 C20 single 1.059 0.020
SPR H203 C20 single 1.059 0.020
SPR HO3 O3 single 0.967 0.020
SPR C1A C2A single 1.524 0.020
SPR C1A O1A single 1.426 0.020
SPR O5A C1A single 1.426 0.020
SPR H1A C1A single 1.099 0.020
SPR C2A C3A single 1.524 0.020
SPR O2A C2A single 1.432 0.020
SPR H2A C2A single 1.099 0.020
SPR C3A C4A single 1.524 0.020
SPR N3A C3A single 1.469 0.020
SPR H3A C3A single 1.099 0.020
SPR C4A C5A single 1.524 0.020
SPR O4A C4A single 1.426 0.020
SPR H4A C4A single 1.099 0.020
SPR C6A C5A single 1.524 0.020
SPR C5A O5A single 1.426 0.020
SPR H5A C5A single 1.099 0.020
SPR H6A1 C6A single 1.059 0.020
SPR H6A2 C6A single 1.059 0.020
SPR H6A3 C6A single 1.059 0.020
SPR C7A N3A single 1.469 0.020
SPR H7A1 C7A single 1.059 0.020
SPR H7A2 C7A single 1.059 0.020
SPR H7A3 C7A single 1.059 0.020
SPR C8A N3A single 1.469 0.020
SPR H8A1 C8A single 1.059 0.020
SPR H8A2 C8A single 1.059 0.020
SPR H8A3 C8A single 1.059 0.020
SPR HO2A O2A single 0.967 0.020
SPR C1B O4A single 1.426 0.020
SPR C1B C2B single 1.524 0.020
SPR O5B C1B single 1.426 0.020
SPR H1B C1B single 1.099 0.020
SPR C2B C3B single 1.524 0.020
SPR H2B1 C2B single 1.092 0.020
SPR H2B2 C2B single 1.092 0.020
SPR C3B C4B single 1.524 0.020
SPR C7B C3B single 1.524 0.020
SPR O3B C3B single 1.432 0.020
SPR C4B C5B single 1.524 0.020
SPR O4B C4B single 1.432 0.020
SPR H4B C4B single 1.099 0.020
SPR C6B C5B single 1.524 0.020
SPR C5B O5B single 1.426 0.020
SPR H5B C5B single 1.099 0.020
SPR H6B1 C6B single 1.059 0.020
SPR H6B2 C6B single 1.059 0.020
SPR H6B3 C6B single 1.059 0.020
SPR H7B1 C7B single 1.059 0.020
SPR H7B2 C7B single 1.059 0.020
SPR H7B3 C7B single 1.059 0.020
SPR HO3B O3B single 0.967 0.020
SPR HO4B O4B single 0.967 0.020
SPR C1C C2C single 1.524 0.020
SPR C1C O1C single 1.426 0.020
SPR O5C C1C single 1.426 0.020
SPR H1C1 C1C single 1.099 0.020
SPR C2C C3C single 1.524 0.020
SPR H2C1 C2C single 1.092 0.020
SPR H2C2 C2C single 1.092 0.020
SPR C3C C4C single 1.524 0.020
SPR H3C1 C3C single 1.092 0.020
SPR H3C2 C3C single 1.092 0.020
SPR C4C C5C single 1.524 0.020
SPR N4C C4C single 1.469 0.020
SPR H4C C4C single 1.099 0.020
SPR C6C C5C single 1.524 0.020
SPR C5C O5C single 1.426 0.020
SPR H5C C5C single 1.099 0.020
SPR H6C1 C6C single 1.059 0.020
SPR H6C2 C6C single 1.059 0.020
SPR H6C3 C6C single 1.059 0.020
SPR C7C N4C single 1.469 0.020
SPR H7C1 C7C single 1.059 0.020
SPR H7C2 C7C single 1.059 0.020
SPR H7C3 C7C single 1.059 0.020
SPR C8C N4C single 1.469 0.020
SPR H8C1 C8C single 1.059 0.020
SPR H8C2 C8C single 1.059 0.020
SPR H8C3 C8C 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
SPR O1 C1 O15 119.000 3.000
SPR O1 C1 C2 120.500 3.000
SPR O15 C1 C2 120.000 3.000
SPR C1 O15 C15 111.800 3.000
SPR O15 C15 H15 109.470 3.000
SPR O15 C15 C16 109.470 3.000
SPR O15 C15 C14 109.470 3.000
SPR H15 C15 C16 108.340 3.000
SPR H15 C15 C14 108.340 3.000
SPR C16 C15 C14 111.000 3.000
SPR C15 C16 H163 109.470 3.000
SPR C15 C16 H162 109.470 3.000
SPR C15 C16 H161 109.470 3.000
SPR H163 C16 H162 109.470 3.000
SPR H163 C16 H161 109.470 3.000
SPR H162 C16 H161 109.470 3.000
SPR C15 C14 H141 109.470 3.000
SPR C15 C14 H142 109.470 3.000
SPR C15 C14 C13 109.470 3.000
SPR H141 C14 H142 107.900 3.000
SPR H141 C14 C13 109.470 3.000
SPR H142 C14 C13 109.470 3.000
SPR C14 C13 H13 120.000 3.000
SPR C14 C13 C12 120.000 3.000
SPR H13 C13 C12 120.000 3.000
SPR C13 C12 H12 120.000 3.000
SPR C13 C12 C11 120.000 3.000
SPR H12 C12 C11 120.000 3.000
SPR C12 C11 H11 120.000 3.000
SPR C12 C11 C10 120.000 3.000
SPR H11 C11 C10 120.000 3.000
SPR C11 C10 H10 120.000 3.000
SPR C11 C10 C9 120.000 3.000
SPR H10 C10 C9 120.000 3.000
SPR C10 C9 H9 108.810 3.000
SPR C10 C9 O1C 109.500 3.000
SPR C10 C9 C8 109.470 3.000
SPR H9 C9 O1C 109.470 3.000
SPR H9 C9 C8 108.340 3.000
SPR O1C C9 C8 109.470 3.000
SPR C9 O1C C1C 111.800 3.000
SPR O1C C1C H1C1 109.470 3.000
SPR O1C C1C O5C 109.470 3.000
SPR O1C C1C C2C 109.470 3.000
SPR H1C1 C1C O5C 109.470 3.000
SPR H1C1 C1C C2C 108.340 3.000
SPR O5C C1C C2C 109.470 3.000
SPR C1C O5C C5C 111.800 3.000
SPR O5C C5C H5C 109.470 3.000
SPR O5C C5C C6C 109.470 3.000
SPR O5C C5C C4C 109.470 3.000
SPR H5C C5C C6C 108.340 3.000
SPR H5C C5C C4C 108.340 3.000
SPR C6C C5C C4C 111.000 3.000
SPR C5C C6C H6C3 109.470 3.000
SPR C5C C6C H6C2 109.470 3.000
SPR C5C C6C H6C1 109.470 3.000
SPR H6C3 C6C H6C2 109.470 3.000
SPR H6C3 C6C H6C1 109.470 3.000
SPR H6C2 C6C H6C1 109.470 3.000
SPR C5C C4C H4C 108.340 3.000
SPR C5C C4C N4C 109.500 3.000
SPR C5C C4C C3C 111.000 3.000
SPR H4C C4C N4C 109.500 3.000
SPR H4C C4C C3C 108.340 3.000
SPR N4C C4C C3C 109.500 3.000
SPR C4C N4C C8C 109.470 3.000
SPR C4C N4C C7C 109.470 3.000
SPR C8C N4C C7C 109.470 3.000
SPR N4C C8C H8C3 109.470 3.000
SPR N4C C8C H8C2 109.470 3.000
SPR N4C C8C H8C1 109.470 3.000
SPR H8C3 C8C H8C2 109.470 3.000
SPR H8C3 C8C H8C1 109.470 3.000
SPR H8C2 C8C H8C1 109.470 3.000
SPR N4C C7C H7C3 109.470 3.000
SPR N4C C7C H7C2 109.470 3.000
SPR N4C C7C H7C1 109.470 3.000
SPR H7C3 C7C H7C2 109.470 3.000
SPR H7C3 C7C H7C1 109.470 3.000
SPR H7C2 C7C H7C1 109.470 3.000
SPR C4C C3C H3C1 109.470 3.000
SPR C4C C3C H3C2 109.470 3.000
SPR C4C C3C C2C 111.000 3.000
SPR H3C1 C3C H3C2 107.900 3.000
SPR H3C1 C3C C2C 109.470 3.000
SPR H3C2 C3C C2C 109.470 3.000
SPR C3C C2C H2C2 109.470 3.000
SPR C3C C2C H2C1 109.470 3.000
SPR C3C C2C C1C 111.000 3.000
SPR H2C2 C2C H2C1 107.900 3.000
SPR H2C2 C2C C1C 109.470 3.000
SPR H2C1 C2C C1C 109.470 3.000
SPR C9 C8 H8 108.340 3.000
SPR C9 C8 C20 111.000 3.000
SPR C9 C8 C7 111.000 3.000
SPR H8 C8 C20 108.340 3.000
SPR H8 C8 C7 108.340 3.000
SPR C20 C8 C7 111.000 3.000
SPR C8 C20 H203 109.470 3.000
SPR C8 C20 H202 109.470 3.000
SPR C8 C20 H201 109.470 3.000
SPR H203 C20 H202 109.470 3.000
SPR H203 C20 H201 109.470 3.000
SPR H202 C20 H201 109.470 3.000
SPR C8 C7 H71 109.470 3.000
SPR C8 C7 H72 109.470 3.000
SPR C8 C7 C6 111.000 3.000
SPR H71 C7 H72 107.900 3.000
SPR H71 C7 C6 109.470 3.000
SPR H72 C7 C6 109.470 3.000
SPR C7 C6 H6 108.340 3.000
SPR C7 C6 C18 109.470 3.000
SPR C7 C6 C5 111.000 3.000
SPR H6 C6 C18 108.340 3.000
SPR H6 C6 C5 108.340 3.000
SPR C18 C6 C5 111.000 3.000
SPR C6 C18 H181 109.470 3.000
SPR C6 C18 H182 109.470 3.000
SPR C6 C18 C19 109.470 3.000
SPR H181 C18 H182 107.900 3.000
SPR H181 C18 C19 109.470 3.000
SPR H182 C18 C19 109.470 3.000
SPR C18 C19 H19 120.000 3.000
SPR C18 C19 O19 120.500 3.000
SPR H19 C19 O19 123.000 3.000
SPR C6 C5 H5 108.340 3.000
SPR C6 C5 C4 111.000 3.000
SPR C6 C5 O1A 109.470 3.000
SPR H5 C5 C4 108.340 3.000
SPR H5 C5 O1A 109.470 3.000
SPR C4 C5 O1A 109.470 3.000
SPR C5 C4 H4 108.340 3.000
SPR C5 C4 O4 109.470 3.000
SPR C5 C4 C3 111.000 3.000
SPR H4 C4 O4 109.470 3.000
SPR H4 C4 C3 108.340 3.000
SPR O4 C4 C3 109.470 3.000
SPR C4 O4 C17 111.800 3.000
SPR O4 C17 H173 109.470 3.000
SPR O4 C17 H172 109.470 3.000
SPR O4 C17 H171 109.470 3.000
SPR H173 C17 H172 109.470 3.000
SPR H173 C17 H171 109.470 3.000
SPR H172 C17 H171 109.470 3.000
SPR C4 C3 H3 108.340 3.000
SPR C4 C3 O3 109.470 3.000
SPR C4 C3 C2 111.000 3.000
SPR H3 C3 O3 109.470 3.000
SPR H3 C3 C2 108.340 3.000
SPR O3 C3 C2 109.470 3.000
SPR C3 O3 HO3 109.470 3.000
SPR C3 C2 H22 109.470 3.000
SPR C3 C2 H21 109.470 3.000
SPR C3 C2 C1 109.470 3.000
SPR H22 C2 H21 107.900 3.000
SPR H22 C2 C1 109.470 3.000
SPR H21 C2 C1 109.470 3.000
SPR C5 O1A C1A 111.800 3.000
SPR O1A C1A H1A 109.470 3.000
SPR O1A C1A O5A 109.470 3.000
SPR O1A C1A C2A 109.470 3.000
SPR H1A C1A O5A 109.470 3.000
SPR H1A C1A C2A 108.340 3.000
SPR O5A C1A C2A 109.470 3.000
SPR C1A O5A C5A 111.800 3.000
SPR O5A C5A H5A 109.470 3.000
SPR O5A C5A C6A 109.470 3.000
SPR O5A C5A C4A 109.470 3.000
SPR H5A C5A C6A 108.340 3.000
SPR H5A C5A C4A 108.340 3.000
SPR C6A C5A C4A 111.000 3.000
SPR C5A C6A H6A3 109.470 3.000
SPR C5A C6A H6A2 109.470 3.000
SPR C5A C6A H6A1 109.470 3.000
SPR H6A3 C6A H6A2 109.470 3.000
SPR H6A3 C6A H6A1 109.470 3.000
SPR H6A2 C6A H6A1 109.470 3.000
SPR C5A C4A H4A 108.340 3.000
SPR C5A C4A C3A 111.000 3.000
SPR C5A C4A O4A 109.470 3.000
SPR H4A C4A C3A 108.340 3.000
SPR H4A C4A O4A 109.470 3.000
SPR C3A C4A O4A 109.470 3.000
SPR C4A C3A H3A 108.340 3.000
SPR C4A C3A N3A 109.500 3.000
SPR C4A C3A C2A 111.000 3.000
SPR H3A C3A N3A 109.500 3.000
SPR H3A C3A C2A 108.340 3.000
SPR N3A C3A C2A 109.500 3.000
SPR C3A N3A C8A 109.470 3.000
SPR C3A N3A C7A 109.470 3.000
SPR C8A N3A C7A 109.470 3.000
SPR N3A C8A H8A3 109.470 3.000
SPR N3A C8A H8A2 109.470 3.000
SPR N3A C8A H8A1 109.470 3.000
SPR H8A3 C8A H8A2 109.470 3.000
SPR H8A3 C8A H8A1 109.470 3.000
SPR H8A2 C8A H8A1 109.470 3.000
SPR N3A C7A H7A3 109.470 3.000
SPR N3A C7A H7A2 109.470 3.000
SPR N3A C7A H7A1 109.470 3.000
SPR H7A3 C7A H7A2 109.470 3.000
SPR H7A3 C7A H7A1 109.470 3.000
SPR H7A2 C7A H7A1 109.470 3.000
SPR C3A C2A H2A 108.340 3.000
SPR C3A C2A O2A 109.470 3.000
SPR C3A C2A C1A 111.000 3.000
SPR H2A C2A O2A 109.470 3.000
SPR H2A C2A C1A 108.340 3.000
SPR O2A C2A C1A 109.470 3.000
SPR C2A O2A HO2A 109.470 3.000
SPR C4A O4A C1B 111.800 3.000
SPR O4A C1B H1B 109.470 3.000
SPR O4A C1B O5B 109.470 3.000
SPR O4A C1B C2B 109.470 3.000
SPR H1B C1B O5B 109.470 3.000
SPR H1B C1B C2B 108.340 3.000
SPR O5B C1B C2B 109.470 3.000
SPR C1B O5B C5B 111.800 3.000
SPR O5B C5B H5B 109.470 3.000
SPR O5B C5B C6B 109.470 3.000
SPR O5B C5B C4B 109.470 3.000
SPR H5B C5B C6B 108.340 3.000
SPR H5B C5B C4B 108.340 3.000
SPR C6B C5B C4B 111.000 3.000
SPR C5B C6B H6B3 109.470 3.000
SPR C5B C6B H6B2 109.470 3.000
SPR C5B C6B H6B1 109.470 3.000
SPR H6B3 C6B H6B2 109.470 3.000
SPR H6B3 C6B H6B1 109.470 3.000
SPR H6B2 C6B H6B1 109.470 3.000
SPR C5B C4B H4B 108.340 3.000
SPR C5B C4B O4B 109.470 3.000
SPR C5B C4B C3B 111.000 3.000
SPR H4B C4B O4B 109.470 3.000
SPR H4B C4B C3B 108.340 3.000
SPR O4B C4B C3B 109.470 3.000
SPR C4B O4B HO4B 109.470 3.000
SPR C4B C3B O3B 109.470 3.000
SPR C4B C3B C7B 111.000 3.000
SPR C4B C3B C2B 111.000 3.000
SPR O3B C3B C7B 109.470 3.000
SPR O3B C3B C2B 109.470 3.000
SPR C7B C3B C2B 111.000 3.000
SPR C3B O3B HO3B 109.470 3.000
SPR C3B C7B H7B3 109.470 3.000
SPR C3B C7B H7B2 109.470 3.000
SPR C3B C7B H7B1 109.470 3.000
SPR H7B3 C7B H7B2 109.470 3.000
SPR H7B3 C7B H7B1 109.470 3.000
SPR H7B2 C7B H7B1 109.470 3.000
SPR C3B C2B H2B2 109.470 3.000
SPR C3B C2B H2B1 109.470 3.000
SPR C3B C2B C1B 111.000 3.000
SPR H2B2 C2B H2B1 107.900 3.000
SPR H2B2 C2B C1B 109.470 3.000
SPR H2B1 C2B C1B 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
SPR var_1 O1 C1 C2 C3 -58.436 20.000 3
SPR var_2 O1 C1 O15 C15 -0.092 20.000 1
SPR var_3 C1 O15 C15 C14 142.103 20.000 1
SPR var_4 O15 C15 C16 H161 56.771 20.000 3
SPR var_5 O15 C15 C14 C13 -50.838 20.000 3
SPR var_6 C15 C14 C13 C12 101.416 20.000 1
SPR CONST_1 C14 C13 C12 C11 -179.863 0.000 0
SPR var_7 C13 C12 C11 C10 177.936 20.000 1
SPR CONST_2 C12 C11 C10 C9 -179.777 0.000 0
SPR var_8 C11 C10 C9 C8 88.387 20.000 1
SPR var_9 C10 C9 O1C C1C 89.988 20.000 1
SPR var_10 C9 O1C C1C O5C -64.847 20.000 1
SPR var_11 O1C C1C C2C C3C 180.000 20.000 3
SPR var_12 O1C C1C O5C C5C 180.000 20.000 1
SPR var_13 C1C O5C C5C C4C 60.000 20.000 1
SPR var_14 O5C C5C C6C H6C1 -65.351 20.000 3
SPR var_15 O5C C5C C4C C3C -60.000 20.000 3
SPR var_16 C5C C4C N4C C7C 69.520 20.000 1
SPR var_17 C4C N4C C8C H8C1 62.802 20.000 1
SPR var_18 C4C N4C C7C H7C1 -172.020 20.000 1
SPR var_19 C5C C4C C3C C2C 60.000 20.000 3
SPR var_20 C4C C3C C2C C1C -60.000 20.000 3
SPR var_21 C10 C9 C8 C7 -16.180 20.000 3
SPR var_22 C9 C8 C20 H201 55.985 20.000 3
SPR var_23 C9 C8 C7 C6 146.249 20.000 3
SPR var_24 C8 C7 C6 C5 145.323 20.000 3
SPR var_25 C7 C6 C18 C19 -178.751 20.000 3
SPR var_26 C6 C18 C19 O19 127.305 20.000 1
SPR var_27 C7 C6 C5 O1A -140.111 20.000 3
SPR var_28 C6 C5 C4 C3 -117.920 20.000 3
SPR var_29 C5 C4 O4 C17 -160.909 20.000 1
SPR var_30 C4 O4 C17 H171 48.917 20.000 1
SPR var_31 C5 C4 C3 C2 145.275 20.000 3
SPR var_32 C4 C3 O3 HO3 -179.957 20.000 1
SPR var_33 C4 C3 C2 C1 -149.813 20.000 3
SPR var_34 C6 C5 O1A C1A 149.995 20.000 1
SPR var_35 C5 O1A C1A O5A -64.880 20.000 1
SPR var_36 O1A C1A C2A C3A 180.000 20.000 3
SPR var_37 O1A C1A O5A C5A 180.000 20.000 1
SPR var_38 C1A O5A C5A C4A 60.000 20.000 1
SPR var_39 O5A C5A C6A H6A1 53.254 20.000 3
SPR var_40 O5A C5A C4A O4A 180.000 20.000 3
SPR var_41 C5A C4A C3A C2A 60.000 20.000 3
SPR var_42 C4A C3A N3A C7A 167.576 20.000 1
SPR var_43 C3A N3A C8A H8A1 51.868 20.000 1
SPR var_44 C3A N3A C7A H7A1 -169.518 20.000 1
SPR var_45 C4A C3A C2A O2A 180.000 20.000 3
SPR var_46 C3A C2A O2A HO2A -179.996 20.000 1
SPR var_47 C5A C4A O4A C1B -115.469 20.000 1
SPR var_48 C4A O4A C1B O5B -78.181 20.000 1
SPR var_49 O4A C1B C2B C3B 60.000 20.000 3
SPR var_50 O4A C1B O5B C5B -60.000 20.000 1
SPR var_51 C1B O5B C5B C4B -60.000 20.000 1
SPR var_52 O5B C5B C6B H6B1 -179.717 20.000 3
SPR var_53 O5B C5B C4B C3B 60.000 20.000 3
SPR var_54 C5B C4B O4B HO4B 60.423 20.000 1
SPR var_55 C5B C4B C3B C2B -60.000 20.000 1
SPR var_56 C4B C3B O3B HO3B -179.264 20.000 1
SPR var_57 C4B C3B C7B H7B1 179.160 20.000 1
SPR var_58 C4B C3B C2B C1B 60.000 20.000 1
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
SPR chir_01 C3 C2 C4 O3 positiv
SPR chir_02 C4 C3 C5 O4 negativ
SPR chir_03 C5 C4 C6 O1A positiv
SPR chir_04 C6 C18 C5 C7 positiv
SPR chir_05 C8 C7 C9 C20 positiv
SPR chir_06 C9 C8 C10 O1C positiv
SPR chir_07 C15 C14 C16 O15 negativ
SPR chir_08 C1A C2A O1A O5A positiv
SPR chir_09 C2A C1A C3A O2A negativ
SPR chir_10 C3A C2A C4A N3A positiv
SPR chir_11 C4A C3A C5A O4A negativ
SPR chir_12 C5A C4A C6A O5A negativ
SPR chir_13 N3A C3A C7A C8A negativ
SPR chir_14 C1B O4A C2B O5B negativ
SPR chir_15 C3B C2B C4B C7B negativ
SPR chir_16 C4B C3B C5B O4B positiv
SPR chir_17 C5B C4B C6B O5B positiv
SPR chir_18 C1C C2C O1C O5C positiv
SPR chir_19 C4C C3C C5C N4C negativ
SPR chir_20 C5C C4C C6C O5C negativ
SPR chir_21 N4C C4C C7C C8C 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
SPR plan-1 C19 0.020
SPR plan-1 C18 0.020
SPR plan-1 O19 0.020
SPR plan-1 H19 0.020
SPR plan-2 C1 0.020
SPR plan-2 C2 0.020
SPR plan-2 O1 0.020
SPR plan-2 O15 0.020
SPR plan-3 C10 0.020
SPR plan-3 C9 0.020
SPR plan-3 C11 0.020
SPR plan-3 H10 0.020
SPR plan-3 C12 0.020
SPR plan-3 H11 0.020
SPR plan-3 H12 0.020
SPR plan-4 C12 0.020
SPR plan-4 C11 0.020
SPR plan-4 C13 0.020
SPR plan-4 H12 0.020
SPR plan-4 C14 0.020
SPR plan-4 H13 0.020
SPR plan-4 H11 0.020
# ------------------------------------------------------
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