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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
COB COB 'CO-METHYLCOBALAMIN ' non-polymer 182 92 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_COB
#
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
COB O5 O OP -0.500 6.101 2.852 -1.470
COB P P P 0.000 5.537 1.981 -0.411
COB O4 O OP -0.500 4.094 1.757 -0.671
COB O2 O O2 0.000 6.308 0.567 -0.413
COB C3R C CH1 0.000 6.208 0.044 -1.739
COB H3R H H 0.000 5.634 0.728 -2.380
COB C4R C CH1 0.000 5.556 -1.356 -1.722
COB H4R H H 0.000 5.691 -1.828 -0.739
COB C5R C CH2 0.000 4.068 -1.262 -2.066
COB H5R1 H H 0.000 3.953 -0.860 -3.075
COB H5R2 H H 0.000 3.571 -0.601 -1.353
COB O8R O OH1 0.000 3.481 -2.564 -2.000
COB HOR8 H H 0.000 2.541 -2.505 -2.218
COB O6R O O2 0.000 6.262 -2.103 -2.739
COB C1R C CH1 0.000 7.648 -1.722 -2.601
COB H1R H H 0.000 8.197 -1.934 -3.529
COB N1B N NR5 0.000 8.263 -2.426 -1.474
COB C2B C CR15 0.000 7.611 -3.140 -0.516
COB H2B H H 0.000 6.538 -3.278 -0.468
COB N3B N NRD5 0.000 8.465 -3.632 0.333
COB C9B C CR56 0.000 9.724 -3.267 -0.021
COB C4B C CR16 0.000 10.987 -3.512 0.524
COB H4B H H 0.000 11.084 -4.111 1.421
COB C5B C CR6 0.000 12.099 -2.994 -0.077
COB C5M C CH3 0.000 13.460 -3.262 0.514
COB HM53 H H 0.000 14.104 -2.449 0.301
COB HM52 H H 0.000 13.373 -3.378 1.563
COB HM51 H H 0.000 13.860 -4.148 0.093
COB C6B C CR6 0.000 11.990 -2.225 -1.227
COB C6M C CH3 0.000 13.230 -1.664 -1.874
COB HM63 H H 0.000 12.994 -0.753 -2.359
COB HM62 H H 0.000 13.966 -1.489 -1.133
COB HM61 H H 0.000 13.602 -2.356 -2.584
COB C7B C CR16 0.000 10.753 -1.971 -1.782
COB H7B H H 0.000 10.673 -1.367 -2.677
COB C8B C CR56 0.000 9.612 -2.493 -1.189
COB C2R C CH1 0.000 7.614 -0.201 -2.332
COB H2R H H 0.000 7.740 0.359 -3.269
COB O7R O OH1 0.000 8.625 0.166 -1.390
COB HOR7 H H 0.000 9.497 0.007 -1.776
COB O3 O O2 0.000 5.721 2.690 1.022
COB C2P C CH1 0.000 5.129 3.987 0.920
COB H2P H H 0.000 4.587 4.068 -0.033
COB C3P C CH3 0.000 6.224 5.054 0.976
COB H3P3 H H 0.000 6.747 4.977 1.894
COB H3P2 H H 0.000 6.900 4.911 0.173
COB H3P1 H H 0.000 5.786 6.016 0.900
COB C1P C CH2 0.000 4.154 4.195 2.081
COB H1P1 H H 0.000 3.781 5.221 2.063
COB H1P2 H H 0.000 4.670 4.014 3.026
COB N59 N NH1 0.000 3.032 3.263 1.949
COB H59 H H 0.000 3.029 2.578 1.207
COB C57 C C 0.000 2.003 3.319 2.818
COB O58 O O 0.000 2.007 4.142 3.710
COB C56 C CH2 0.000 0.848 2.361 2.683
COB H561 H H 0.000 1.214 1.336 2.772
COB H562 H H 0.000 0.377 2.495 1.707
COB C55 C CH2 0.000 -0.175 2.636 3.786
COB H551 H H 0.000 -0.471 3.687 3.753
COB H552 H H 0.000 0.271 2.415 4.758
COB C17 C CT 0.000 -1.397 1.756 3.575
COB C54 C CH3 0.000 -2.426 1.953 4.678
COB H543 H H 0.000 -3.265 1.335 4.491
COB H542 H H 0.000 -1.997 1.694 5.611
COB H541 H H 0.000 -2.731 2.967 4.699
COB C18 C CH1 0.000 -0.996 0.269 3.449
COB H18 H H 0.000 0.069 0.163 3.201
COB C60 C CH2 0.000 -1.344 -0.486 4.728
COB H601 H H 0.000 -0.960 -1.506 4.664
COB H602 H H 0.000 -2.429 -0.513 4.850
COB C61 C C 0.000 -0.721 0.213 5.909
COB N62 N NH2 0.000 -1.207 0.005 7.148
COB H622 H H 0.000 -1.991 -0.620 7.291
COB H621 H H 0.000 -0.792 0.473 7.945
COB O63 O O 0.000 0.218 0.963 5.744
COB C19 C C 0.000 -1.883 -0.201 2.297
COB C1 C CT 0.000 -2.238 -1.426 1.530
COB C20 C CH3 0.000 -1.211 -1.651 0.413
COB H203 H H 0.000 -0.365 -2.156 0.804
COB H202 H H 0.000 -1.645 -2.237 -0.356
COB H201 H H 0.000 -0.909 -0.717 0.015
COB N24 N N -1.000 -2.437 0.816 1.783
COB CO CO CO 2.000 -3.777 0.555 0.616
COB C1A C CH3 0.000 -5.073 1.162 1.842
COB H1A3 H H 0.000 -5.963 0.620 1.686
COB H1A2 H H 0.000 -4.713 1.001 2.819
COB H1A1 H H 0.000 -5.236 2.190 1.677
COB C16 C C 0.000 -2.010 1.989 2.209
COB C15 C C 0.000 -2.078 3.059 1.400
COB C53 C CH3 0.000 -1.619 4.406 1.905
COB H533 H H 0.000 -2.181 5.172 1.435
COB H532 H H 0.000 -1.761 4.459 2.954
COB H531 H H 0.000 -0.591 4.538 1.682
COB C14 C C 0.000 -2.554 2.947 0.083
COB N23 N N 0.000 -3.303 1.984 -0.396
COB C13 C CH1 0.000 -2.222 3.965 -1.010
COB H13 H H 0.000 -2.699 4.934 -0.805
COB C48 C CH2 0.000 -0.709 4.117 -1.143
COB H481 H H 0.000 -0.281 3.184 -1.515
COB H482 H H 0.000 -0.280 4.349 -0.166
COB C49 C CH2 0.000 -0.394 5.250 -2.122
COB H491 H H 0.000 -0.842 6.178 -1.760
COB H492 H H 0.000 -0.806 5.007 -3.104
COB C50 C C 0.000 1.099 5.420 -2.230
COB N52 N NH2 0.000 1.613 6.367 -3.040
COB H522 H H 0.000 0.999 6.967 -3.578
COB H521 H H 0.000 2.616 6.485 -3.116
COB O51 O O 0.000 1.839 4.705 -1.588
COB C12 C CT 0.000 -2.810 3.317 -2.264
COB C46 C CH3 0.000 -1.717 2.707 -3.131
COB H463 H H 0.000 -1.088 3.476 -3.498
COB H462 H H 0.000 -1.145 2.029 -2.553
COB H461 H H 0.000 -2.158 2.193 -3.945
COB C47 C CH3 0.000 -3.648 4.312 -3.055
COB H473 H H 0.000 -3.020 5.070 -3.445
COB H472 H H 0.000 -4.133 3.810 -3.852
COB H471 H H 0.000 -4.374 4.747 -2.418
COB C11 C C 0.000 -3.679 2.243 -1.665
COB C10 C C1 0.000 -4.714 1.618 -2.307
COB H10 H H 0.000 -5.019 1.941 -3.288
COB C9 C C 0.000 -5.370 0.559 -1.680
COB N22 N N 0.000 -5.051 -0.047 -0.553
COB C8 C CH1 0.000 -6.656 -0.016 -2.254
COB H8 H H 0.000 -7.419 0.766 -2.375
COB C41 C CH2 0.000 -6.377 -0.718 -3.579
COB H411 H H 0.000 -7.226 -1.353 -3.840
COB H412 H H 0.000 -5.480 -1.334 -3.482
COB C42 C CH2 0.000 -6.164 0.328 -4.675
COB H421 H H 0.000 -5.236 0.870 -4.484
COB H422 H H 0.000 -7.001 1.030 -4.675
COB C43 C C 0.000 -6.081 -0.357 -6.015
COB N45 N NH2 0.000 -5.894 0.371 -7.134
COB H452 H H 0.000 -5.809 1.379 -7.080
COB H451 H H 0.000 -5.838 -0.085 -8.037
COB O44 O O 0.000 -6.182 -1.563 -6.086
COB C7 C CT 0.000 -7.071 -1.029 -1.182
COB C36 C CH3 0.000 -7.457 -2.361 -1.812
COB H363 H H 0.000 -8.127 -2.191 -2.614
COB H362 H H 0.000 -6.588 -2.845 -2.175
COB H361 H H 0.000 -7.924 -2.973 -1.085
COB C37 C CH2 0.000 -8.195 -0.483 -0.314
COB H371 H H 0.000 -7.878 0.458 0.140
COB H372 H H 0.000 -8.430 -1.204 0.472
COB C38 C C 0.000 -9.417 -0.247 -1.163
COB N40 N NH2 0.000 -10.515 0.319 -0.623
COB H402 H H 0.000 -10.524 0.588 0.354
COB H401 H H 0.000 -11.339 0.479 -1.190
COB O39 O O 0.000 -9.414 -0.568 -2.333
COB C6 C C 0.000 -5.785 -1.160 -0.389
COB C5 C C 0.000 -5.495 -2.297 0.311
COB C35 C CH3 0.000 -6.464 -3.432 0.439
COB H353 H H 0.000 -6.225 -4.004 1.297
COB H352 H H 0.000 -7.446 -3.048 0.532
COB H351 H H 0.000 -6.404 -4.045 -0.422
COB C4 C C 0.000 -4.215 -2.336 0.887
COB N21 N N 0.000 -3.549 -1.201 0.953
COB C3 C CH1 0.000 -3.416 -3.459 1.483
COB H3 H H 0.000 -4.051 -4.119 2.091
COB C30 C CH2 0.000 -2.704 -4.241 0.382
COB H301 H H 0.000 -1.991 -4.935 0.832
COB H302 H H 0.000 -2.172 -3.546 -0.271
COB C31 C CH2 0.000 -3.734 -5.024 -0.435
COB H311 H H 0.000 -4.446 -4.329 -0.884
COB H312 H H 0.000 -4.267 -5.717 0.220
COB C32 C C 0.000 -3.031 -5.797 -1.522
COB N33 N NH2 0.000 -3.743 -6.564 -2.371
COB H332 H H 0.000 -4.750 -6.624 -2.283
COB H331 H H 0.000 -3.276 -7.085 -3.103
COB O34 O O 0.000 -1.826 -5.728 -1.632
COB C2 C CT 0.000 -2.384 -2.700 2.368
COB C25 C CH3 0.000 -1.067 -3.455 2.460
COB H253 H H 0.000 -1.190 -4.304 3.080
COB H252 H H 0.000 -0.770 -3.764 1.492
COB H251 H H 0.000 -0.326 -2.821 2.872
COB C26 C CH2 0.000 -2.953 -2.392 3.744
COB H261 H H 0.000 -3.722 -1.621 3.656
COB H262 H H 0.000 -2.154 -2.034 4.396
COB C27 C C 0.000 -3.558 -3.643 4.328
COB O28 O O 0.000 -3.425 -4.705 3.757
COB N29 N NH2 0.000 -4.246 -3.582 5.486
COB H292 H H 0.000 -4.359 -2.698 5.967
COB H291 H H 0.000 -4.655 -4.420 5.883
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
COB O5 n/a P START
COB P O5 O3 .
COB O4 P . .
COB O2 P C3R .
COB C3R O2 C4R .
COB H3R C3R . .
COB C4R C3R O6R .
COB H4R C4R . .
COB C5R C4R O8R .
COB H5R1 C5R . .
COB H5R2 C5R . .
COB O8R C5R HOR8 .
COB HOR8 O8R . .
COB O6R C4R C1R .
COB C1R O6R C2R .
COB H1R C1R . .
COB N1B C1R C2B .
COB C2B N1B N3B .
COB H2B C2B . .
COB N3B C2B C9B .
COB C9B N3B C4B .
COB C4B C9B C5B .
COB H4B C4B . .
COB C5B C4B C6B .
COB C5M C5B HM51 .
COB HM53 C5M . .
COB HM52 C5M . .
COB HM51 C5M . .
COB C6B C5B C7B .
COB C6M C6B HM61 .
COB HM63 C6M . .
COB HM62 C6M . .
COB HM61 C6M . .
COB C7B C6B C8B .
COB H7B C7B . .
COB C8B C7B . .
COB C2R C1R O7R .
COB H2R C2R . .
COB O7R C2R HOR7 .
COB HOR7 O7R . .
COB O3 P C2P .
COB C2P O3 C1P .
COB H2P C2P . .
COB C3P C2P H3P1 .
COB H3P3 C3P . .
COB H3P2 C3P . .
COB H3P1 C3P . .
COB C1P C2P N59 .
COB H1P1 C1P . .
COB H1P2 C1P . .
COB N59 C1P C57 .
COB H59 N59 . .
COB C57 N59 C56 .
COB O58 C57 . .
COB C56 C57 C55 .
COB H561 C56 . .
COB H562 C56 . .
COB C55 C56 C17 .
COB H551 C55 . .
COB H552 C55 . .
COB C17 C55 C16 .
COB C54 C17 H541 .
COB H543 C54 . .
COB H542 C54 . .
COB H541 C54 . .
COB C18 C17 C19 .
COB H18 C18 . .
COB C60 C18 C61 .
COB H601 C60 . .
COB H602 C60 . .
COB C61 C60 O63 .
COB N62 C61 H621 .
COB H622 N62 . .
COB H621 N62 . .
COB O63 C61 . .
COB C19 C18 N24 .
COB C1 C19 C20 .
COB C20 C1 H201 .
COB H203 C20 . .
COB H202 C20 . .
COB H201 C20 . .
COB N24 C19 CO .
COB CO N24 C1A .
COB C1A CO H1A1 .
COB H1A3 C1A . .
COB H1A2 C1A . .
COB H1A1 C1A . .
COB C16 C17 C15 .
COB C15 C16 C14 .
COB C53 C15 H531 .
COB H533 C53 . .
COB H532 C53 . .
COB H531 C53 . .
COB C14 C15 C13 .
COB N23 C14 . .
COB C13 C14 C12 .
COB H13 C13 . .
COB C48 C13 C49 .
COB H481 C48 . .
COB H482 C48 . .
COB C49 C48 C50 .
COB H491 C49 . .
COB H492 C49 . .
COB C50 C49 O51 .
COB N52 C50 H521 .
COB H522 N52 . .
COB H521 N52 . .
COB O51 C50 . .
COB C12 C13 C11 .
COB C46 C12 H461 .
COB H463 C46 . .
COB H462 C46 . .
COB H461 C46 . .
COB C47 C12 H471 .
COB H473 C47 . .
COB H472 C47 . .
COB H471 C47 . .
COB C11 C12 C10 .
COB C10 C11 C9 .
COB H10 C10 . .
COB C9 C10 C8 .
COB N22 C9 . .
COB C8 C9 C7 .
COB H8 C8 . .
COB C41 C8 C42 .
COB H411 C41 . .
COB H412 C41 . .
COB C42 C41 C43 .
COB H421 C42 . .
COB H422 C42 . .
COB C43 C42 O44 .
COB N45 C43 H451 .
COB H452 N45 . .
COB H451 N45 . .
COB O44 C43 . .
COB C7 C8 C6 .
COB C36 C7 H361 .
COB H363 C36 . .
COB H362 C36 . .
COB H361 C36 . .
COB C37 C7 C38 .
COB H371 C37 . .
COB H372 C37 . .
COB C38 C37 O39 .
COB N40 C38 H401 .
COB H402 N40 . .
COB H401 N40 . .
COB O39 C38 . .
COB C6 C7 C5 .
COB C5 C6 C4 .
COB C35 C5 H351 .
COB H353 C35 . .
COB H352 C35 . .
COB H351 C35 . .
COB C4 C5 C3 .
COB N21 C4 . .
COB C3 C4 C2 .
COB H3 C3 . .
COB C30 C3 C31 .
COB H301 C30 . .
COB H302 C30 . .
COB C31 C30 C32 .
COB H311 C31 . .
COB H312 C31 . .
COB C32 C31 O34 .
COB N33 C32 H331 .
COB H332 N33 . .
COB H331 N33 . .
COB O34 C32 . .
COB C2 C3 C26 .
COB C25 C2 H251 .
COB H253 C25 . .
COB H252 C25 . .
COB H251 C25 . .
COB C26 C2 C27 .
COB H261 C26 . .
COB H262 C26 . .
COB C27 C26 N29 .
COB O28 C27 . .
COB N29 C27 H291 .
COB H292 N29 . .
COB H291 N29 . END
COB CO N21 . ADD
COB CO N22 . ADD
COB CO N23 . ADD
COB N21 C1 . ADD
COB N22 C6 . ADD
COB N23 C11 . ADD
COB N24 C16 . ADD
COB C1 C2 . ADD
COB C3R C2R . ADD
COB N1B C8B . ADD
COB C8B C9B . 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
COB CO N21 single 1.810 0.020
COB CO N22 single 1.810 0.020
COB CO N23 single 1.810 0.020
COB CO N24 single 1.810 0.020
COB C1A CO single 1.980 0.020
COB N21 C1 single 1.455 0.020
COB N21 C4 double 1.260 0.020
COB N22 C6 single 1.330 0.020
COB N22 C9 double 1.260 0.020
COB N23 C11 single 1.330 0.020
COB N23 C14 double 1.260 0.020
COB N24 C16 single 1.330 0.020
COB N24 C19 double 1.260 0.020
COB C20 C1 single 1.524 0.020
COB C1 C2 single 1.524 0.020
COB C1 C19 single 1.507 0.020
COB H201 C20 single 1.059 0.020
COB H202 C20 single 1.059 0.020
COB H203 C20 single 1.059 0.020
COB C25 C2 single 1.524 0.020
COB C26 C2 single 1.524 0.020
COB C2 C3 single 1.524 0.020
COB H251 C25 single 1.059 0.020
COB H252 C25 single 1.059 0.020
COB H253 C25 single 1.059 0.020
COB C27 C26 single 1.510 0.020
COB H261 C26 single 1.092 0.020
COB H262 C26 single 1.092 0.020
COB O28 C27 double 1.220 0.020
COB N29 C27 single 1.332 0.020
COB H291 N29 single 1.010 0.020
COB H292 N29 single 1.010 0.020
COB C30 C3 single 1.524 0.020
COB C3 C4 single 1.500 0.020
COB H3 C3 single 1.099 0.020
COB C31 C30 single 1.524 0.020
COB H301 C30 single 1.092 0.020
COB H302 C30 single 1.092 0.020
COB C32 C31 single 1.510 0.020
COB H311 C31 single 1.092 0.020
COB H312 C31 single 1.092 0.020
COB O34 C32 double 1.220 0.020
COB N33 C32 single 1.332 0.020
COB H331 N33 single 1.010 0.020
COB H332 N33 single 1.010 0.020
COB C4 C5 single 1.460 0.020
COB C35 C5 single 1.500 0.020
COB C5 C6 double 1.330 0.020
COB H351 C35 single 1.059 0.020
COB H352 C35 single 1.059 0.020
COB H353 C35 single 1.059 0.020
COB C6 C7 single 1.507 0.020
COB C36 C7 single 1.524 0.020
COB C37 C7 single 1.524 0.020
COB C7 C8 single 1.524 0.020
COB H361 C36 single 1.059 0.020
COB H362 C36 single 1.059 0.020
COB H363 C36 single 1.059 0.020
COB C38 C37 single 1.510 0.020
COB H371 C37 single 1.092 0.020
COB H372 C37 single 1.092 0.020
COB O39 C38 double 1.220 0.020
COB N40 C38 single 1.332 0.020
COB H401 N40 single 1.010 0.020
COB H402 N40 single 1.010 0.020
COB C41 C8 single 1.524 0.020
COB C8 C9 single 1.500 0.020
COB H8 C8 single 1.099 0.020
COB C42 C41 single 1.524 0.020
COB H411 C41 single 1.092 0.020
COB H412 C41 single 1.092 0.020
COB C43 C42 single 1.510 0.020
COB H421 C42 single 1.092 0.020
COB H422 C42 single 1.092 0.020
COB O44 C43 double 1.220 0.020
COB N45 C43 single 1.332 0.020
COB H451 N45 single 1.010 0.020
COB H452 N45 single 1.010 0.020
COB C9 C10 single 1.475 0.020
COB C10 C11 double 1.340 0.020
COB H10 C10 single 1.077 0.020
COB C11 C12 single 1.507 0.020
COB C46 C12 single 1.524 0.020
COB C47 C12 single 1.524 0.020
COB C12 C13 single 1.524 0.020
COB H461 C46 single 1.059 0.020
COB H462 C46 single 1.059 0.020
COB H463 C46 single 1.059 0.020
COB H471 C47 single 1.059 0.020
COB H472 C47 single 1.059 0.020
COB H473 C47 single 1.059 0.020
COB C48 C13 single 1.524 0.020
COB C13 C14 single 1.500 0.020
COB H13 C13 single 1.099 0.020
COB C49 C48 single 1.524 0.020
COB H481 C48 single 1.092 0.020
COB H482 C48 single 1.092 0.020
COB C50 C49 single 1.510 0.020
COB H491 C49 single 1.092 0.020
COB H492 C49 single 1.092 0.020
COB O51 C50 double 1.220 0.020
COB N52 C50 single 1.332 0.020
COB H521 N52 single 1.010 0.020
COB H522 N52 single 1.010 0.020
COB C14 C15 single 1.460 0.020
COB C53 C15 single 1.500 0.020
COB C15 C16 double 1.330 0.020
COB H531 C53 single 1.059 0.020
COB H532 C53 single 1.059 0.020
COB H533 C53 single 1.059 0.020
COB C16 C17 single 1.507 0.020
COB C54 C17 single 1.524 0.020
COB C17 C55 single 1.524 0.020
COB C18 C17 single 1.524 0.020
COB H541 C54 single 1.059 0.020
COB H542 C54 single 1.059 0.020
COB H543 C54 single 1.059 0.020
COB C55 C56 single 1.524 0.020
COB H551 C55 single 1.092 0.020
COB H552 C55 single 1.092 0.020
COB C56 C57 single 1.510 0.020
COB H561 C56 single 1.092 0.020
COB H562 C56 single 1.092 0.020
COB O58 C57 double 1.220 0.020
COB C57 N59 single 1.330 0.020
COB N59 C1P single 1.450 0.020
COB H59 N59 single 1.010 0.020
COB C60 C18 single 1.524 0.020
COB C19 C18 single 1.500 0.020
COB H18 C18 single 1.099 0.020
COB C61 C60 single 1.510 0.020
COB H601 C60 single 1.092 0.020
COB H602 C60 single 1.092 0.020
COB O63 C61 double 1.220 0.020
COB N62 C61 single 1.332 0.020
COB H621 N62 single 1.010 0.020
COB H622 N62 single 1.010 0.020
COB C1P C2P single 1.524 0.020
COB H1P1 C1P single 1.092 0.020
COB H1P2 C1P single 1.092 0.020
COB C3P C2P single 1.524 0.020
COB C2P O3 single 1.426 0.020
COB H2P C2P single 1.099 0.020
COB H3P1 C3P single 1.059 0.020
COB H3P2 C3P single 1.059 0.020
COB H3P3 C3P single 1.059 0.020
COB O3 P single 1.610 0.020
COB O4 P deloc 1.510 0.020
COB P O5 deloc 1.510 0.020
COB O2 P single 1.610 0.020
COB C3R O2 single 1.426 0.020
COB C3R C2R single 1.524 0.020
COB C4R C3R single 1.524 0.020
COB H3R C3R single 1.099 0.020
COB O7R C2R single 1.432 0.020
COB C2R C1R single 1.524 0.020
COB H2R C2R single 1.099 0.020
COB HOR7 O7R single 0.967 0.020
COB C1R O6R single 1.426 0.020
COB N1B C1R single 1.485 0.020
COB H1R C1R single 1.099 0.020
COB O6R C4R single 1.426 0.020
COB C5R C4R single 1.524 0.020
COB H4R C4R single 1.099 0.020
COB O8R C5R single 1.432 0.020
COB H5R1 C5R single 1.092 0.020
COB H5R2 C5R single 1.092 0.020
COB HOR8 O8R single 0.967 0.020
COB N1B C8B single 1.337 0.020
COB C2B N1B single 1.337 0.020
COB C8B C9B double 1.490 0.020
COB C8B C7B single 1.390 0.020
COB N3B C2B double 1.350 0.020
COB H2B C2B single 1.083 0.020
COB C9B N3B single 1.350 0.020
COB C4B C9B single 1.390 0.020
COB C5B C4B double 1.390 0.020
COB H4B C4B single 1.083 0.020
COB C5M C5B single 1.506 0.020
COB C6B C5B single 1.487 0.020
COB HM51 C5M single 1.059 0.020
COB HM52 C5M single 1.059 0.020
COB HM53 C5M single 1.059 0.020
COB C6M C6B single 1.506 0.020
COB C7B C6B double 1.390 0.020
COB HM61 C6M single 1.059 0.020
COB HM62 C6M single 1.059 0.020
COB HM63 C6M single 1.059 0.020
COB H7B C7B single 1.083 0.020
COB H1A1 C1A single 1.059 0.020
COB H1A2 C1A single 1.059 0.020
COB H1A3 C1A 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
COB O5 P O4 119.900 3.000
COB O5 P O2 108.200 3.000
COB O5 P O3 108.200 3.000
COB O4 P O2 108.200 3.000
COB O4 P O3 108.200 3.000
COB O2 P O3 102.600 3.000
COB P O2 C3R 120.500 3.000
COB O2 C3R H3R 109.470 3.000
COB O2 C3R C4R 109.470 3.000
COB O2 C3R C2R 109.470 3.000
COB H3R C3R C4R 108.340 3.000
COB H3R C3R C2R 108.340 3.000
COB C4R C3R C2R 111.000 3.000
COB C3R C4R H4R 108.340 3.000
COB C3R C4R C5R 111.000 3.000
COB C3R C4R O6R 109.470 3.000
COB H4R C4R C5R 108.340 3.000
COB H4R C4R O6R 109.470 3.000
COB C5R C4R O6R 109.470 3.000
COB C4R C5R H5R1 109.470 3.000
COB C4R C5R H5R2 109.470 3.000
COB C4R C5R O8R 109.470 3.000
COB H5R1 C5R H5R2 107.900 3.000
COB H5R1 C5R O8R 109.470 3.000
COB H5R2 C5R O8R 109.470 3.000
COB C5R O8R HOR8 109.470 3.000
COB C4R O6R C1R 111.800 3.000
COB O6R C1R H1R 109.470 3.000
COB O6R C1R N1B 109.470 3.000
COB O6R C1R C2R 109.470 3.000
COB H1R C1R N1B 109.470 3.000
COB H1R C1R C2R 108.340 3.000
COB N1B C1R C2R 109.470 3.000
COB C1R N1B C2B 126.000 3.000
COB C1R N1B C8B 126.000 3.000
COB C2B N1B C8B 108.000 3.000
COB N1B C2B H2B 126.000 3.000
COB N1B C2B N3B 108.000 3.000
COB H2B C2B N3B 126.000 3.000
COB C2B N3B C9B 108.000 3.000
COB N3B C9B C4B 132.000 3.000
COB N3B C9B C8B 108.000 3.000
COB C4B C9B C8B 120.000 3.000
COB C9B C4B H4B 120.000 3.000
COB C9B C4B C5B 120.000 3.000
COB H4B C4B C5B 120.000 3.000
COB C4B C5B C5M 120.000 3.000
COB C4B C5B C6B 120.000 3.000
COB C5M C5B C6B 120.000 3.000
COB C5B C5M HM53 109.470 3.000
COB C5B C5M HM52 109.470 3.000
COB C5B C5M HM51 109.470 3.000
COB HM53 C5M HM52 109.470 3.000
COB HM53 C5M HM51 109.470 3.000
COB HM52 C5M HM51 109.470 3.000
COB C5B C6B C6M 120.000 3.000
COB C5B C6B C7B 120.000 3.000
COB C6M C6B C7B 120.000 3.000
COB C6B C6M HM63 109.470 3.000
COB C6B C6M HM62 109.470 3.000
COB C6B C6M HM61 109.470 3.000
COB HM63 C6M HM62 109.470 3.000
COB HM63 C6M HM61 109.470 3.000
COB HM62 C6M HM61 109.470 3.000
COB C6B C7B H7B 120.000 3.000
COB C6B C7B C8B 120.000 3.000
COB H7B C7B C8B 120.000 3.000
COB C7B C8B N1B 132.000 3.000
COB C7B C8B C9B 120.000 3.000
COB N1B C8B C9B 108.000 3.000
COB C1R C2R H2R 108.340 3.000
COB C1R C2R O7R 109.470 3.000
COB C1R C2R C3R 111.000 3.000
COB H2R C2R O7R 109.470 3.000
COB H2R C2R C3R 108.340 3.000
COB O7R C2R C3R 109.470 3.000
COB C2R O7R HOR7 109.470 3.000
COB P O3 C2P 120.500 3.000
COB O3 C2P H2P 109.470 3.000
COB O3 C2P C3P 109.470 3.000
COB O3 C2P C1P 109.470 3.000
COB H2P C2P C3P 108.340 3.000
COB H2P C2P C1P 108.340 3.000
COB C3P C2P C1P 111.000 3.000
COB C2P C3P H3P3 109.470 3.000
COB C2P C3P H3P2 109.470 3.000
COB C2P C3P H3P1 109.470 3.000
COB H3P3 C3P H3P2 109.470 3.000
COB H3P3 C3P H3P1 109.470 3.000
COB H3P2 C3P H3P1 109.470 3.000
COB C2P C1P H1P1 109.470 3.000
COB C2P C1P H1P2 109.470 3.000
COB C2P C1P N59 110.000 3.000
COB H1P1 C1P H1P2 107.900 3.000
COB H1P1 C1P N59 109.470 3.000
COB H1P2 C1P N59 109.470 3.000
COB C1P N59 H59 118.500 3.000
COB C1P N59 C57 121.500 3.000
COB H59 N59 C57 120.000 3.000
COB N59 C57 O58 123.000 3.000
COB N59 C57 C56 116.500 3.000
COB O58 C57 C56 120.500 3.000
COB C57 C56 H561 109.470 3.000
COB C57 C56 H562 109.470 3.000
COB C57 C56 C55 109.470 3.000
COB H561 C56 H562 107.900 3.000
COB H561 C56 C55 109.470 3.000
COB H562 C56 C55 109.470 3.000
COB C56 C55 H551 109.470 3.000
COB C56 C55 H552 109.470 3.000
COB C56 C55 C17 111.000 3.000
COB H551 C55 H552 107.900 3.000
COB H551 C55 C17 109.470 3.000
COB H552 C55 C17 109.470 3.000
COB C55 C17 C54 111.000 3.000
COB C55 C17 C18 111.000 3.000
COB C55 C17 C16 109.470 3.000
COB C54 C17 C18 111.000 3.000
COB C54 C17 C16 109.470 3.000
COB C18 C17 C16 109.470 3.000
COB C17 C54 H543 109.470 3.000
COB C17 C54 H542 109.470 3.000
COB C17 C54 H541 109.470 3.000
COB H543 C54 H542 109.470 3.000
COB H543 C54 H541 109.470 3.000
COB H542 C54 H541 109.470 3.000
COB C17 C18 H18 108.340 3.000
COB C17 C18 C60 111.000 3.000
COB C17 C18 C19 109.470 3.000
COB H18 C18 C60 108.340 3.000
COB H18 C18 C19 108.810 3.000
COB C60 C18 C19 109.470 3.000
COB C18 C60 H601 109.470 3.000
COB C18 C60 H602 109.470 3.000
COB C18 C60 C61 109.470 3.000
COB H601 C60 H602 107.900 3.000
COB H601 C60 C61 109.470 3.000
COB H602 C60 C61 109.470 3.000
COB C60 C61 N62 116.500 3.000
COB C60 C61 O63 120.500 3.000
COB N62 C61 O63 123.000 3.000
COB C61 N62 H622 120.000 3.000
COB C61 N62 H621 120.000 3.000
COB H622 N62 H621 120.000 3.000
COB C18 C19 C1 120.000 3.000
COB C18 C19 N24 116.500 3.000
COB C1 C19 N24 116.500 3.000
COB C19 C1 C20 109.470 3.000
COB C19 C1 N21 111.600 3.000
COB C19 C1 C2 111.000 3.000
COB N21 C1 C2 111.600 3.000
COB C20 C1 N21 111.600 3.000
COB C20 C1 C2 111.000 3.000
COB C1 C20 H203 109.470 3.000
COB C1 C20 H202 109.470 3.000
COB C1 C20 H201 109.470 3.000
COB H203 C20 H202 109.470 3.000
COB H203 C20 H201 109.470 3.000
COB H202 C20 H201 109.470 3.000
COB C19 N24 CO 120.000 3.000
COB C19 N24 C16 120.000 3.000
COB CO N24 C16 120.000 3.000
COB N24 CO C1A 90.000 3.000
COB N24 CO N21 90.000 3.000
COB N24 CO N22 180.000 3.000
COB N24 CO N23 90.000 3.000
COB N21 CO N22 90.000 3.000
COB N21 CO N23 90.000 3.000
COB N22 CO N23 90.000 3.000
COB C1A CO N21 90.000 3.000
COB C1A CO N22 90.000 3.000
COB C1A CO N23 90.000 3.000
COB CO C1A H1A3 109.470 3.000
COB CO C1A H1A2 109.470 3.000
COB CO C1A H1A1 109.470 3.000
COB H1A3 C1A H1A2 109.470 3.000
COB H1A3 C1A H1A1 109.470 3.000
COB H1A2 C1A H1A1 109.470 3.000
COB C17 C16 C15 120.000 3.000
COB C17 C16 N24 116.500 3.000
COB C15 C16 N24 116.500 3.000
COB C16 C15 C53 120.000 3.000
COB C16 C15 C14 120.000 3.000
COB C53 C15 C14 120.000 3.000
COB C15 C53 H533 109.470 3.000
COB C15 C53 H532 109.470 3.000
COB C15 C53 H531 109.470 3.000
COB H533 C53 H532 109.470 3.000
COB H533 C53 H531 109.470 3.000
COB H532 C53 H531 109.470 3.000
COB C15 C14 N23 116.500 3.000
COB C15 C14 C13 120.000 3.000
COB N23 C14 C13 116.500 3.000
COB C14 N23 CO 120.000 3.000
COB C14 N23 C11 120.000 3.000
COB CO N23 C11 120.000 3.000
COB C14 C13 H13 108.810 3.000
COB C14 C13 C48 109.470 3.000
COB C14 C13 C12 109.470 3.000
COB H13 C13 C48 108.340 3.000
COB H13 C13 C12 108.340 3.000
COB C48 C13 C12 111.000 3.000
COB C13 C48 H481 109.470 3.000
COB C13 C48 H482 109.470 3.000
COB C13 C48 C49 111.000 3.000
COB H481 C48 H482 107.900 3.000
COB H481 C48 C49 109.470 3.000
COB H482 C48 C49 109.470 3.000
COB C48 C49 H491 109.470 3.000
COB C48 C49 H492 109.470 3.000
COB C48 C49 C50 109.470 3.000
COB H491 C49 H492 107.900 3.000
COB H491 C49 C50 109.470 3.000
COB H492 C49 C50 109.470 3.000
COB C49 C50 N52 116.500 3.000
COB C49 C50 O51 120.500 3.000
COB N52 C50 O51 123.000 3.000
COB C50 N52 H522 120.000 3.000
COB C50 N52 H521 120.000 3.000
COB H522 N52 H521 120.000 3.000
COB C13 C12 C46 111.000 3.000
COB C13 C12 C47 111.000 3.000
COB C13 C12 C11 109.470 3.000
COB C46 C12 C47 111.000 3.000
COB C46 C12 C11 109.470 3.000
COB C47 C12 C11 109.470 3.000
COB C12 C46 H463 109.470 3.000
COB C12 C46 H462 109.470 3.000
COB C12 C46 H461 109.470 3.000
COB H463 C46 H462 109.470 3.000
COB H463 C46 H461 109.470 3.000
COB H462 C46 H461 109.470 3.000
COB C12 C47 H473 109.470 3.000
COB C12 C47 H472 109.470 3.000
COB C12 C47 H471 109.470 3.000
COB H473 C47 H472 109.470 3.000
COB H473 C47 H471 109.470 3.000
COB H472 C47 H471 109.470 3.000
COB C12 C11 C10 120.000 3.000
COB C12 C11 N23 116.500 3.000
COB C10 C11 N23 116.500 3.000
COB C11 C10 H10 120.000 3.000
COB C11 C10 C9 120.000 3.000
COB H10 C10 C9 120.000 3.000
COB C10 C9 N22 116.500 3.000
COB C10 C9 C8 120.000 3.000
COB N22 C9 C8 116.500 3.000
COB C9 N22 CO 120.000 3.000
COB C9 N22 C6 120.000 3.000
COB CO N22 C6 120.000 3.000
COB C9 C8 H8 108.810 3.000
COB C9 C8 C41 109.470 3.000
COB C9 C8 C7 109.470 3.000
COB H8 C8 C41 108.340 3.000
COB H8 C8 C7 108.340 3.000
COB C41 C8 C7 111.000 3.000
COB C8 C41 H411 109.470 3.000
COB C8 C41 H412 109.470 3.000
COB C8 C41 C42 111.000 3.000
COB H411 C41 H412 107.900 3.000
COB H411 C41 C42 109.470 3.000
COB H412 C41 C42 109.470 3.000
COB C41 C42 H421 109.470 3.000
COB C41 C42 H422 109.470 3.000
COB C41 C42 C43 109.470 3.000
COB H421 C42 H422 107.900 3.000
COB H421 C42 C43 109.470 3.000
COB H422 C42 C43 109.470 3.000
COB C42 C43 N45 116.500 3.000
COB C42 C43 O44 120.500 3.000
COB N45 C43 O44 123.000 3.000
COB C43 N45 H452 120.000 3.000
COB C43 N45 H451 120.000 3.000
COB H452 N45 H451 120.000 3.000
COB C8 C7 C36 111.000 3.000
COB C8 C7 C37 111.000 3.000
COB C8 C7 C6 109.470 3.000
COB C36 C7 C37 111.000 3.000
COB C36 C7 C6 109.470 3.000
COB C37 C7 C6 109.470 3.000
COB C7 C36 H363 109.470 3.000
COB C7 C36 H362 109.470 3.000
COB C7 C36 H361 109.470 3.000
COB H363 C36 H362 109.470 3.000
COB H363 C36 H361 109.470 3.000
COB H362 C36 H361 109.470 3.000
COB C7 C37 H371 109.470 3.000
COB C7 C37 H372 109.470 3.000
COB C7 C37 C38 109.470 3.000
COB H371 C37 H372 107.900 3.000
COB H371 C37 C38 109.470 3.000
COB H372 C37 C38 109.470 3.000
COB C37 C38 N40 116.500 3.000
COB C37 C38 O39 120.500 3.000
COB N40 C38 O39 123.000 3.000
COB C38 N40 H402 120.000 3.000
COB C38 N40 H401 120.000 3.000
COB H402 N40 H401 120.000 3.000
COB C7 C6 C5 120.000 3.000
COB C7 C6 N22 116.500 3.000
COB C5 C6 N22 116.500 3.000
COB C6 C5 C35 120.000 3.000
COB C6 C5 C4 120.000 3.000
COB C35 C5 C4 120.000 3.000
COB C5 C35 H353 109.470 3.000
COB C5 C35 H352 109.470 3.000
COB C5 C35 H351 109.470 3.000
COB H353 C35 H352 109.470 3.000
COB H353 C35 H351 109.470 3.000
COB H352 C35 H351 109.470 3.000
COB C5 C4 N21 116.500 3.000
COB C5 C4 C3 120.000 3.000
COB N21 C4 C3 116.500 3.000
COB C4 N21 CO 120.000 3.000
COB C4 N21 C1 121.000 3.000
COB CO N21 C1 120.000 3.000
COB C4 C3 H3 108.810 3.000
COB C4 C3 C30 109.470 3.000
COB C4 C3 C2 109.470 3.000
COB H3 C3 C30 108.340 3.000
COB H3 C3 C2 108.340 3.000
COB C30 C3 C2 111.000 3.000
COB C3 C30 H301 109.470 3.000
COB C3 C30 H302 109.470 3.000
COB C3 C30 C31 111.000 3.000
COB H301 C30 H302 107.900 3.000
COB H301 C30 C31 109.470 3.000
COB H302 C30 C31 109.470 3.000
COB C30 C31 H311 109.470 3.000
COB C30 C31 H312 109.470 3.000
COB C30 C31 C32 109.470 3.000
COB H311 C31 H312 107.900 3.000
COB H311 C31 C32 109.470 3.000
COB H312 C31 C32 109.470 3.000
COB C31 C32 N33 116.500 3.000
COB C31 C32 O34 120.500 3.000
COB N33 C32 O34 123.000 3.000
COB C32 N33 H332 120.000 3.000
COB C32 N33 H331 120.000 3.000
COB H332 N33 H331 120.000 3.000
COB C3 C2 C25 111.000 3.000
COB C3 C2 C26 111.000 3.000
COB C3 C2 C1 111.000 3.000
COB C25 C2 C26 111.000 3.000
COB C25 C2 C1 111.000 3.000
COB C26 C2 C1 111.000 3.000
COB C2 C25 H253 109.470 3.000
COB C2 C25 H252 109.470 3.000
COB C2 C25 H251 109.470 3.000
COB H253 C25 H252 109.470 3.000
COB H253 C25 H251 109.470 3.000
COB H252 C25 H251 109.470 3.000
COB C2 C26 H261 109.470 3.000
COB C2 C26 H262 109.470 3.000
COB C2 C26 C27 109.470 3.000
COB H261 C26 H262 107.900 3.000
COB H261 C26 C27 109.470 3.000
COB H262 C26 C27 109.470 3.000
COB C26 C27 O28 120.500 3.000
COB C26 C27 N29 116.500 3.000
COB O28 C27 N29 123.000 3.000
COB C27 N29 H292 120.000 3.000
COB C27 N29 H291 120.000 3.000
COB H292 N29 H291 120.000 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
COB var_1 O5 P O2 C3R -55.033 20.000 3
COB var_2 P O2 C3R C4R -123.310 20.000 3
COB var_3 O2 C3R C2R C1R 180.000 20.000 3
COB var_4 O2 C3R C4R O6R 180.000 20.000 3
COB var_5 C3R C4R C5R O8R 180.000 20.000 3
COB var_6 C4R C5R O8R HOR8 -179.980 20.000 3
COB var_7 C3R C4R O6R C1R 40.340 20.000 3
COB var_8 C4R O6R C1R C2R -40.445 20.000 3
COB var_9 O6R C1R N1B C2B -11.903 20.000 3
COB CONST_1 C1R N1B C8B C7B 180.000 0.000 0
COB CONST_2 C1R N1B C2B N3B 180.000 0.000 0
COB CONST_3 N1B C2B N3B C9B 0.000 0.000 0
COB CONST_4 C2B N3B C9B C4B 180.000 0.000 0
COB CONST_5 N3B C9B C4B C5B 180.000 0.000 0
COB CONST_6 C9B C4B C5B C6B 0.000 0.000 0
COB var_10 C4B C5B C5M HM51 89.991 20.000 3
COB CONST_7 C4B C5B C6B C7B 0.000 0.000 0
COB var_11 C5B C6B C6M HM61 90.014 20.000 3
COB CONST_8 C5B C6B C7B C8B 0.000 0.000 0
COB CONST_9 C6B C7B C8B N1B 180.000 0.000 0
COB CONST_10 C7B C8B C9B N3B 180.000 0.000 0
COB var_12 O6R C1R C2R O7R 180.000 20.000 3
COB var_13 C1R C2R O7R HOR7 65.318 20.000 3
COB var_14 O5 P O3 C2P 54.603 20.000 3
COB var_15 P O3 C2P C1P 128.859 20.000 3
COB var_16 O3 C2P C3P H3P1 180.000 20.000 3
COB var_17 O3 C2P C1P N59 180.000 20.000 3
COB var_18 C2P C1P N59 C57 0.000 20.000 3
COB var_19 C1P N59 C57 C56 180.000 20.000 2
COB var_20 N59 C57 C56 C55 180.000 20.000 3
COB var_21 C57 C56 C55 C17 180.000 20.000 3
COB var_22 C56 C55 C17 C16 -57.499 20.000 3
COB var_23 C55 C17 C54 H541 59.265 20.000 3
COB var_24 C55 C17 C18 C19 -137.656 20.000 3
COB var_25 C17 C18 C60 C61 180.000 20.000 3
COB var_26 C18 C60 C61 O63 180.000 20.000 3
COB CONST_11 C60 C61 N62 H621 180.000 0.000 0
COB var_27 C17 C18 C19 N24 180.000 20.000 3
COB var_28 C18 C19 C1 C20 -84.455 20.000 3
COB var_29 C19 C1 C2 C3 151.473 20.000 3
COB var_30 C19 C1 C20 H201 -36.549 20.000 3
COB var_31 C18 C19 N24 CO 180.000 20.000 2
COB var_32 C19 N24 C16 C17 180.000 20.000 2
COB var_33 C19 N24 CO C1A 108.187 20.000 3
COB var_34 N24 CO N21 C4 157.344 20.000 3
COB var_35 N24 CO N22 C9 -137.894 20.000 3
COB var_36 N24 CO N23 C14 -20.129 20.000 3
COB var_37 N24 CO C1A H1A1 93.724 20.000 3
COB var_38 C55 C17 C16 C15 -30.510 20.000 3
COB var_39 C17 C16 C15 C14 170.877 20.000 3
COB var_40 C16 C15 C53 H531 90.751 20.000 3
COB var_41 C16 C15 C14 C13 -158.433 20.000 3
COB var_42 C15 C14 N23 CO 180.000 20.000 2
COB var_43 C14 N23 C11 C12 180.000 20.000 2
COB var_44 C15 C14 C13 C12 180.000 20.000 3
COB var_45 C14 C13 C48 C49 180.000 20.000 3
COB var_46 C13 C48 C49 C50 180.000 20.000 3
COB var_47 C48 C49 C50 O51 180.000 20.000 3
COB CONST_12 C49 C50 N52 H521 180.000 0.000 0
COB var_48 C14 C13 C12 C11 14.039 20.000 3
COB var_49 C13 C12 C46 H461 174.998 20.000 3
COB var_50 C13 C12 C47 H471 -53.425 20.000 3
COB var_51 C13 C12 C11 C10 160.331 20.000 3
COB var_52 C12 C11 C10 C9 174.591 20.000 3
COB var_53 C11 C10 C9 C8 170.195 20.000 3
COB var_54 C10 C9 N22 CO 180.000 20.000 2
COB var_55 C9 N22 C6 C7 180.000 20.000 2
COB var_56 C10 C9 C8 C7 180.000 20.000 3
COB var_57 C9 C8 C41 C42 180.000 20.000 3
COB var_58 C8 C41 C42 C43 180.000 20.000 3
COB var_59 C41 C42 C43 O44 180.000 20.000 3
COB CONST_13 C42 C43 N45 H451 180.000 0.000 0
COB var_60 C9 C8 C7 C6 -15.559 20.000 3
COB var_61 C8 C7 C36 H361 -168.476 20.000 3
COB var_62 C8 C7 C37 C38 62.991 20.000 3
COB var_63 C7 C37 C38 O39 180.000 20.000 3
COB CONST_14 C37 C38 N40 H401 180.000 0.000 0
COB var_64 C8 C7 C6 C5 -153.583 20.000 3
COB var_65 C7 C6 C5 C4 173.806 20.000 3
COB var_66 C6 C5 C35 H351 82.659 20.000 3
COB var_67 C6 C5 C4 C3 -166.282 20.000 3
COB var_68 C5 C4 N21 CO 180.000 20.000 2
COB var_69 C4 N21 C1 C19 -147.198 20.000 3
COB var_70 C5 C4 C3 C2 180.000 20.000 3
COB var_71 C4 C3 C30 C31 180.000 20.000 3
COB var_72 C3 C30 C31 C32 180.000 20.000 3
COB var_73 C30 C31 C32 O34 180.000 20.000 3
COB CONST_15 C31 C32 N33 H331 180.000 0.000 0
COB var_74 C4 C3 C2 C26 85.621 20.000 3
COB var_75 C3 C2 C25 H251 167.046 20.000 3
COB var_76 C3 C2 C26 C27 49.357 20.000 3
COB var_77 C2 C26 C27 N29 180.000 20.000 3
COB CONST_16 C26 C27 N29 H291 180.000 0.000 0
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
COB chir_01 C1 N21 C20 C2 positiv
COB chir_02 C2 C1 C25 C26 negativ
COB chir_03 C3 C2 C30 C4 positiv
COB chir_04 C7 C6 C36 C37 negativ
COB chir_05 C8 C7 C41 C9 positiv
COB chir_06 C12 C11 C46 C47 negativ
COB chir_07 C13 C12 C48 C14 positiv
COB chir_08 C17 C16 C54 C55 positiv
COB chir_09 C18 C17 C60 C19 negativ
COB chir_10 C2P C1P C3P O3 negativ
COB chir_11 C3R O2 C2R C4R negativ
COB chir_12 C2R C3R O7R C1R negativ
COB chir_13 C1R C2R O6R N1B positiv
COB chir_14 C4R C3R O6R C5R 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
COB plan-1 N21 0.020
COB plan-1 CO 0.020
COB plan-1 C1 0.020
COB plan-1 C4 0.020
COB plan-2 N22 0.020
COB plan-2 CO 0.020
COB plan-2 C6 0.020
COB plan-2 C9 0.020
COB plan-3 N23 0.020
COB plan-3 CO 0.020
COB plan-3 C11 0.020
COB plan-3 C14 0.020
COB plan-4 N24 0.020
COB plan-4 CO 0.020
COB plan-4 C16 0.020
COB plan-4 C19 0.020
COB plan-5 C27 0.020
COB plan-5 C26 0.020
COB plan-5 O28 0.020
COB plan-5 N29 0.020
COB plan-5 H292 0.020
COB plan-5 H291 0.020
COB plan-6 N29 0.020
COB plan-6 C27 0.020
COB plan-6 H291 0.020
COB plan-6 H292 0.020
COB plan-7 C32 0.020
COB plan-7 C31 0.020
COB plan-7 O34 0.020
COB plan-7 N33 0.020
COB plan-7 H332 0.020
COB plan-7 H331 0.020
COB plan-8 N33 0.020
COB plan-8 C32 0.020
COB plan-8 H331 0.020
COB plan-8 H332 0.020
COB plan-9 C4 0.020
COB plan-9 N21 0.020
COB plan-9 C3 0.020
COB plan-9 C5 0.020
COB plan-10 C5 0.020
COB plan-10 C4 0.020
COB plan-10 C35 0.020
COB plan-10 C6 0.020
COB plan-11 C6 0.020
COB plan-11 N22 0.020
COB plan-11 C5 0.020
COB plan-11 C7 0.020
COB plan-12 C38 0.020
COB plan-12 C37 0.020
COB plan-12 O39 0.020
COB plan-12 N40 0.020
COB plan-12 H402 0.020
COB plan-12 H401 0.020
COB plan-13 N40 0.020
COB plan-13 C38 0.020
COB plan-13 H401 0.020
COB plan-13 H402 0.020
COB plan-14 C43 0.020
COB plan-14 C42 0.020
COB plan-14 O44 0.020
COB plan-14 N45 0.020
COB plan-14 H452 0.020
COB plan-14 H451 0.020
COB plan-15 N45 0.020
COB plan-15 C43 0.020
COB plan-15 H451 0.020
COB plan-15 H452 0.020
COB plan-16 C9 0.020
COB plan-16 N22 0.020
COB plan-16 C8 0.020
COB plan-16 C10 0.020
COB plan-16 H10 0.020
COB plan-17 C10 0.020
COB plan-17 C9 0.020
COB plan-17 C11 0.020
COB plan-17 H10 0.020
COB plan-18 C11 0.020
COB plan-18 N23 0.020
COB plan-18 C10 0.020
COB plan-18 C12 0.020
COB plan-18 H10 0.020
COB plan-19 C50 0.020
COB plan-19 C49 0.020
COB plan-19 O51 0.020
COB plan-19 N52 0.020
COB plan-19 H522 0.020
COB plan-19 H521 0.020
COB plan-20 N52 0.020
COB plan-20 C50 0.020
COB plan-20 H521 0.020
COB plan-20 H522 0.020
COB plan-21 C14 0.020
COB plan-21 N23 0.020
COB plan-21 C13 0.020
COB plan-21 C15 0.020
COB plan-22 C15 0.020
COB plan-22 C14 0.020
COB plan-22 C53 0.020
COB plan-22 C16 0.020
COB plan-23 C16 0.020
COB plan-23 N24 0.020
COB plan-23 C15 0.020
COB plan-23 C17 0.020
COB plan-24 C57 0.020
COB plan-24 C56 0.020
COB plan-24 O58 0.020
COB plan-24 N59 0.020
COB plan-24 H59 0.020
COB plan-25 N59 0.020
COB plan-25 C57 0.020
COB plan-25 C1P 0.020
COB plan-25 H59 0.020
COB plan-26 C61 0.020
COB plan-26 C60 0.020
COB plan-26 O63 0.020
COB plan-26 N62 0.020
COB plan-26 H622 0.020
COB plan-26 H621 0.020
COB plan-27 N62 0.020
COB plan-27 C61 0.020
COB plan-27 H621 0.020
COB plan-27 H622 0.020
COB plan-28 C19 0.020
COB plan-28 N24 0.020
COB plan-28 C1 0.020
COB plan-28 C18 0.020
COB plan-29 N1B 0.020
COB plan-29 C1R 0.020
COB plan-29 C8B 0.020
COB plan-29 C2B 0.020
COB plan-29 N3B 0.020
COB plan-29 C9B 0.020
COB plan-29 C7B 0.020
COB plan-29 C4B 0.020
COB plan-29 C5B 0.020
COB plan-29 C6B 0.020
COB plan-29 H2B 0.020
COB plan-29 H4B 0.020
COB plan-29 C5M 0.020
COB plan-29 C6M 0.020
COB plan-29 H7B 0.020
# ------------------------------------------------------
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