Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Atoms of Molecule

 Molecule : ROC

Atoms of a chemical element, that composes a molecule

Total Number of Atoms: 99


Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C1 N N N 0 4.646 -1.202 -0.383
2 O O O1 N N N 0 4.503 -1.821 -1.419
3 N1 N N1 N Y N 0 6.016 0.261 0.97
4 C2 C C2 N Y N 0 5.877 -0.406 -0.159
5 C3 C C3 N Y N 0 6.867 -0.381 -1.152
6 C4 C C4 N Y N 0 8.005 0.348 -0.958
7 C5 C C6 N Y N 0 9.288 1.826 0.516
8 C6 C C7 N Y N 0 9.387 2.499 1.696
9 C7 C C8 N Y N 0 8.368 2.435 2.645
10 C8 C C9 N Y N 0 7.246 1.7 2.422
11 C4A C C5 N Y N 0 8.144 1.057 0.25
12 C8A C C10 N Y N 0 7.105 0.989 1.214
13 N N N2 N N N 0 3.682 -1.233 0.559
14 CA C C11 S N N 0 2.426 -1.939 0.298
15 C1 C C12 N N N 0 1.376 -0.952 -0.142
16 O1 O O2 N N N 0 1.651 0.226 -0.23
17 CB C C13 N N N 0 1.962 -2.641 1.576
18 CG C C14 N N N 0 2.942 -3.728 1.937
19 OD1 O O3 N N N 0 3.858 -3.991 1.187
20 ND2 N N3 N N N 0 2.8 -4.406 3.093
21 C9 C C15 R N N 0 -2.277 -0.974 -0.547
22 O2 O O5 N N N 0 -2.512 -2.148 -1.326
23 CA1 C C16 S N N 0 -0.888 -0.418 -0.867
24 N2 N N4 N N N 0 0.132 -1.378 -0.439
25 CB1 C C17 N N N 0 -0.768 -0.184 -2.374
26 CG1 C C18 N Y N 0 0.553 0.477 -2.676
27 CD1 C C19 N Y N 0 1.668 -0.296 -2.94
28 CD2 C C20 N Y N 0 0.648 1.855 -2.693
29 CE1 C C21 N Y N 0 2.879 0.31 -3.217
30 CE2 C C22 N Y N 0 1.859 2.462 -2.97
31 CZ C C23 N Y N 0 2.975 1.689 -3.23
32 N11 N N5 N N N 0 -4.65 -0.383 -0.41
33 CM C C24 N N N 0 -3.337 0.079 -0.879
34 C21 C C25 S N N 0 -5.599 0.734 -0.319
35 CC C C26 N N N 0 -5.011 1.824 0.538
36 C41 C C29 N N N 0 -8.774 -1.406 0.078
37 O3 O O7 N N N 0 -4.11 1.57 1.309
38 C31 C C27 N N N 0 -6.909 0.245 0.304
39 C3A C C28 S N N 0 -7.488 -0.88 -0.557
40 C51 C C30 N N N 0 -8.471 -1.956 1.473
41 C61 C C31 N N N 0 -7.455 -3.095 1.359
42 C71 C C32 N N N 0 -6.164 -2.563 0.733
43 C7A C C33 S N N 0 -6.461 -2.011 -0.663
44 C81 C C34 N N N 0 -5.168 -1.456 -1.268
45 N3 N N6 N N N 0 -5.486 3.082 0.449
46 CD C C35 N N N 0 -4.915 4.142 1.283
47 C11 C C36 N N N 0 -3.424 4.288 0.972
48 H3 H H2 N N N 0 6.729 -0.936 -2.068
49 C22 C C37 N N N 0 -5.628 5.463 0.989
50 C32 C C38 N N N 0 -5.095 3.783 2.759
51 H4 H H3 N N N 0 8.778 0.379 -1.711
52 H5 H H4 N N N 0 10.084 1.884 -0.211
53 H6 H H5 N N N 0 10.268 3.091 1.899
54 H7 H H6 N N N 0 8.472 2.978 3.573
55 H8 H H7 N N N 0 6.466 1.661 3.168
56 H H H8 N N N 0 3.821 -0.787 1.409
57 HA H H10 N N N 0 2.581 -2.679 -0.487
58 HB2 H H11 N N N 0 1.906 -1.917 2.389
59 HB3 H H12 N N N 0 0.977 -3.08 1.412
60 HD21 H H13 N N N 0 2.067 -4.196 3.692
61 HD22 H H14 N N N 0 3.431 -5.106 3.325
62 HC H H16 N N N 0 -2.333 -1.224 0.513
63 HO H H17 N N N 0 -2.477 -2.0 -2.281
64 HA1 H H19 N N N 0 -0.744 0.525 -0.34
65 H1 H H20 N N N 0 -0.087 -2.32 -0.368
66 HB21 H H22 N N N 0 -0.823 -1.14 -2.896
67 HB31 H H23 N N N 0 -1.581 0.46 -2.708
68 HD1 H H24 N N N 0 1.593 -1.374 -2.931
69 HD2 H H25 N N N 0 -0.225 2.459 -2.491
70 HE1 H H26 N N N 0 3.75 -0.294 -3.423
71 HE2 H H27 N N N 0 1.933 3.539 -2.984
72 HZ H H28 N N N 0 3.921 2.162 -3.445
73 HM1 H H29 N N N 0 -3.084 1.017 -0.385
74 HM2 H H30 N N N 0 -3.37 0.233 -1.957
75 H2 H H32 N N N 0 -5.796 1.124 -1.318
76 H31 H H33 N N N 0 -6.716 -0.128 1.31
77 H32 H H34 N N N 0 -7.62 1.07 0.351
78 H3A H H35 N N N 0 -7.706 -0.498 -1.554
79 H41 H H36 N N N 0 -9.498 -0.595 0.157
80 H42 H H37 N N N 0 -9.187 -2.201 -0.544
81 H62 H H41 N N N 0 -7.864 -3.886 0.732
82 H51 H H38 N N N 0 -8.06 -1.162 2.095
83 H52 H H39 N N N 0 -9.39 -2.333 1.923
84 H61 H H40 N N N 0 -7.24 -3.491 2.352
85 H71 H H42 N N N 0 -5.758 -1.769 1.359
86 H72 H H43 N N N 0 -5.438 -3.372 0.656
87 H7A H H44 N N N 0 -6.857 -2.806 -1.295
88 H81 H H45 N N N 0 -5.373 -1.058 -2.263
89 H82 H H46 N N N 0 -4.429 -2.253 -1.341
90 HN1 H H48 N N N 0 -6.207 3.286 -0.167
91 H11 H H50 N N N 0 -3.296 4.544 -0.08
92 H12 H H51 N N N 0 -2.999 5.076 1.592
93 H13 H H52 N N N 0 -2.915 3.347 1.181
94 H21 H H53 N N N 0 -6.691 5.359 1.211
95 H22 H H54 N N N 0 -5.203 6.252 1.61
96 H23 H H55 N N N 0 -5.5 5.719 -0.063
97 H311 H H56 N N N 0 -4.586 2.842 2.969
98 H321 H H57 N N N 0 -4.669 4.571 3.38
99 H33 H H58 N N N 0 -6.157 3.679 2.981