Chemical Components in the PDB

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PDBeChem : Atoms of Molecule

 Molecule : A85

Atoms of a chemical element, that composes a molecule

Total Number of Atoms: 116


Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 0.707 0.815 6.737
2 O2 O O2 N N N 0 0.261 1.868 7.149
3 N3 N N3 N N N 0 1.396 0.004 7.565
4 C4 C C4 N N N 0 1.523 0.345 8.984
5 C5 C C5 N N N 0 2.017 -1.216 7.046
6 C6 C C6 N Y N 0 3.419 -0.911 6.588
7 C7 C C7 N Y N 0 4.2 -1.921 6.058
8 N8 N N8 N Y N 0 3.886 0.317 6.692
9 C9 C C9 N Y N 0 5.489 -1.63 5.639
10 C10 C C10 N Y N 0 5.109 0.629 6.308
11 C11 C C11 N Y N 0 5.947 -0.327 5.769
12 N21 N N21 N N N 0 0.514 0.458 5.451
13 C22 C C22 S N N 0 -0.135 1.386 4.523
14 C23 C C23 N N N 0 -0.88 0.605 3.471
15 O24 O O24 N N N 0 -0.596 -0.555 3.263
16 C25 C C25 N N N 0 0.923 2.263 3.853
17 C26 C C26 N N N 0 1.816 1.395 2.964
18 C27 C C27 N N N 0 0.236 3.33 2.998
19 N37 N N37 N N N 0 -1.861 1.196 2.761
20 C38 C C38 S N N 0 -2.686 0.401 1.848
21 C39 C C39 N N N 0 -3.999 0.028 2.54
22 C40 C C40 N Y N 0 -3.702 -0.776 3.779
23 C41 C C41 N Y N 0 -3.514 -0.136 4.99
24 C42 C C42 N Y N 0 -3.243 -0.875 6.127
25 C43 C C43 N Y N 0 -3.16 -2.252 6.052
26 C44 C C44 N Y N 0 -3.349 -2.892 4.841
27 C45 C C45 N Y N 0 -3.625 -2.154 3.706
28 C46 C C46 N N N 0 -2.986 1.218 0.59
29 F1 F F1 N N N 0 -3.582 2.431 0.953
30 F2 F F2 N N N 0 -3.857 0.5 -0.235
31 C49 C C49 N N N 0 -1.683 1.496 -0.161
32 O47 O O47 N N N 0 -0.604 1.579 0.771
33 O48 O O48 N N N 0 -1.796 2.731 -0.87
34 N50 N N50 N N N 0 -0.243 0.692 -1.967
35 C51 C C51 S N N 0 -1.415 0.361 -1.152
36 C52 C C52 N N N 0 -1.151 -0.935 -0.383
37 C53 C C53 N Y N 0 -0.97 -2.069 -1.359
38 C54 C C54 N Y N 0 0.288 -2.371 -1.842
39 C55 C C55 N Y N 0 0.454 -3.411 -2.737
40 C56 C C56 N Y N 0 -0.639 -4.15 -3.148
41 C57 C C57 N Y N 0 -1.898 -3.848 -2.665
42 C58 C C58 N Y N 0 -2.063 -2.811 -1.767
43 N81 N N81 N N N 0 0.992 -0.192 -5.329
44 C82 C C82 S N N 0 1.101 0.479 -4.032
45 C83 C C83 N N N 0 -0.148 0.228 -3.229
46 O84 O O84 N N N 0 -1.069 -0.39 -3.719
47 C85 C C85 N N N 0 1.274 1.984 -4.25
48 C86 C C86 N N N 0 2.568 2.242 -5.025
49 C87 C C87 N N N 0 0.085 2.523 -5.048
50 C97 C C97 N N N 0 2.101 -0.638 -5.952
51 O98 O O98 N N N 0 3.196 -0.431 -5.466
52 N99 N N99 N N N 0 1.996 -1.313 -7.114
53 C2 C C2 N N N 0 3.192 -1.876 -7.745
54 C3 C C3 N N N 0 0.685 -1.483 -7.746
55 C8 C C8 N Y N 0 0.426 -0.331 -8.683
56 C12 C C12 N Y N 0 -0.758 -0.282 -9.393
57 N10 N N10 N Y N 0 1.33 0.619 -8.811
58 C13 C C13 N Y N 0 -0.986 0.781 -10.252
59 C14 C C14 N Y N 0 1.148 1.643 -9.622
60 C15 C C15 N Y N 0 -0.01 1.76 -10.365
61 H12 H H12 N N N 0 1.078 1.323 9.164
62 H13 H H13 N N N 0 1.008 -0.404 9.585
63 H14 H H14 N N N 0 2.577 0.368 9.259
64 H15 H H15 N N N 0 2.047 -1.971 7.832
65 H16 H H16 N N N 0 1.433 -1.591 6.205
66 H17 H H17 N N N 0 3.811 -2.925 5.972
67 H18 H H18 N N N 0 6.122 -2.399 5.221
68 H19 H H19 N N N 0 5.458 1.646 6.413
69 H20 H H20 N N N 0 6.945 -0.064 5.453
70 H28 H H28 N N N 0 0.806 -0.413 5.141
71 H29 H H29 N N N 0 -0.835 2.016 5.071
72 H30 H H30 N N N 0 1.532 2.746 4.617
73 H31 H H31 N N N 0 2.571 2.019 2.486
74 H32 H H32 N N N 0 2.306 0.634 3.573
75 H33 H H33 N N N 0 1.208 0.911 2.2
76 H34 H H34 N N N 0 -0.347 2.847 2.215
77 H35 H H35 N N N 0 -0.423 3.928 3.626
78 H36 H H36 N N N 0 0.99 3.973 2.545
79 H59 H H59 N N N 0 -2.021 2.148 2.855
80 H60 H H60 N N N 0 -2.15 -0.506 1.572
81 H61 H H61 N N N 0 -4.534 0.937 2.816
82 H62 H H62 N N N 0 -4.612 -0.562 1.86
83 H63 H H63 N N N 0 -3.579 0.939 5.048
84 H64 H H64 N N N 0 -3.095 -0.375 7.073
85 H65 H H65 N N N 0 -2.947 -2.829 6.94
86 H66 H H66 N N N 0 -3.283 -3.968 4.783
87 H67 H H67 N N N 0 -3.772 -2.653 2.76
88 H68 H H68 N N N 0 -0.562 0.727 1.227
89 H69 H H69 N N N 0 -2.579 2.66 -1.432
90 H72 H H72 N N N 0 0.463 1.245 -1.599
91 H73 H H73 N N N 0 -2.282 0.23 -1.798
92 H74 H H74 N N N 0 -0.248 -0.824 0.216
93 H75 H H75 N N N 0 -1.998 -1.148 0.269
94 H76 H H76 N N N 0 1.143 -1.794 -1.52
95 H77 H H77 N N N 0 1.438 -3.647 -3.114
96 H78 H H78 N N N 0 -0.509 -4.962 -3.848
97 H79 H H79 N N N 0 -2.753 -4.425 -2.987
98 H80 H H80 N N N 0 -3.047 -2.575 -1.389
99 H88 H H88 N N N 0 0.122 -0.316 -5.739
100 H89 H H89 N N N 0 1.964 0.09 -3.492
101 H90 H H90 N N N 0 1.322 2.488 -3.285
102 H91 H H91 N N N 0 2.69 3.314 -5.18
103 H92 H H92 N N N 0 3.414 1.858 -4.456
104 H93 H H93 N N N 0 2.52 1.738 -5.99
105 H94 H H94 N N N 0 0.085 2.079 -6.044
106 H95 H H95 N N N 0 -0.842 2.267 -4.536
107 H96 H H96 N N N 0 0.166 3.607 -5.134
108 H1 H H1 N N N 0 4.051 -1.73 -7.09
109 H10 H H10 N N N 0 3.044 -2.943 -7.916
110 H11 H H11 N N N 0 3.371 -1.376 -8.696
111 H2 H H2 N N N 0 0.671 -2.418 -8.306
112 H3 H H3 N N N 0 -0.087 -1.508 -6.978
113 H4 H H4 N N N 0 -1.496 -1.062 -9.281
114 H5 H H5 N N N 0 -1.902 0.846 -10.82
115 H6 H H6 N N N 0 1.913 2.401 -9.704
116 H7 H H7 N N N 0 -0.155 2.603 -11.025