BIO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.31Å | 1.36Å | Aromatic |
| N1 | C8A | sing | 1.35Å | 1.36Å | Aromatic |
| N2 | C2 | sing | 1.37Å | 1.41Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.40Å | |
| C4 | C4A | sing | 1.47Å | 1.41Å | Aromatic |
| C4A | C8A | sing | 1.41Å | 1.41Å | Aromatic |
| C4A | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| C8A | N8 | doub | 1.33Å | 1.42Å | Aromatic |
| N8 | C7 | sing | 1.32Å | 1.49Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.51Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C6 | N5 | sing | 1.32Å | 1.31Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | O9 | sing | 1.43Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.57Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C10 | O10 | sing | 1.43Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | H10 | sing | 1.09Å | 1.11Å | |
| O10 | HO1 | sing | 0.97Å | 0.95Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8A | 120.8° | 121.8° |
| N1 | C2 | N2 | 120.3° | 118.4° |
| N1 | C2 | N3 | 120.2° | 123.1° |
| N1 | C8A | C4A | 119.9° | 119.1° |
| N1 | C8A | N8 | 121.0° | 121.5° |
| C2 | N2 | HN21 | 120.3° | 120.0° |
| C2 | N2 | HN22 | 108.4° | 120.1° |
| N2 | C2 | N3 | 119.5° | 118.5° |
| HN21 | N2 | HN22 | 108.3° | 119.9° |
| C2 | N3 | C4 | 121.7° | 120.4° |
| C2 | N3 | H3 | 119.1° | 119.8° |
| C4 | N3 | H3 | 119.3° | 119.8° |
| N3 | C4 | O4 | 119.9° | 121.3° |
| N3 | C4 | C4A | 119.4° | 117.6° |
| O4 | C4 | C4A | 120.7° | 121.2° |
| C4 | C4A | C8A | 117.9° | 118.0° |
| C4 | C4A | N5 | 120.8° | 121.8° |
| C8A | C4A | N5 | 121.3° | 120.2° |
| C4A | C8A | N8 | 119.1° | 119.4° |
| C4A | N5 | C6 | 122.6° | 119.7° |
| C8A | N8 | C7 | 118.7° | 119.6° |
| N8 | C7 | C6 | 112.8° | 120.7° |
| N8 | C7 | H7 | 122.8° | 119.6° |
| C6 | C7 | H7 | 124.4° | 119.7° |
| C7 | C6 | N5 | 121.4° | 120.5° |
| C7 | C6 | C9 | 119.2° | 119.7° |
| N5 | C6 | C9 | 119.4° | 119.8° |
| C6 | C9 | O9 | 110.8° | 109.5° |
| C6 | C9 | C10 | 111.9° | 109.5° |
| C6 | C9 | H9 | 107.6° | 109.5° |
| O9 | C9 | C10 | 111.7° | 109.5° |
| O9 | C9 | H9 | 107.9° | 109.5° |
| C9 | O9 | HO9 | 110.8° | 106.8° |
| C10 | C9 | H9 | 106.7° | 109.5° |
| C9 | C10 | O10 | 109.9° | 109.5° |
| C9 | C10 | C11 | 112.0° | 109.5° |
| C9 | C10 | H10 | 107.0° | 109.4° |
| O10 | C10 | C11 | 108.0° | 109.5° |
| O10 | C10 | H10 | 111.0° | 109.4° |
| C10 | O10 | HO1 | 109.9° | 106.8° |
| C11 | C10 | H10 | 108.9° | 109.5° |
| C10 | C11 | H111 | 112.0° | 109.5° |
| C10 | C11 | H112 | 111.3° | 109.5° |
| C10 | C11 | H113 | 111.3° | 109.5° |
| H111 | C11 | H112 | 111.3° | 109.5° |
| H111 | C11 | H113 | 111.3° | 109.5° |
| H112 | C11 | H113 | 99.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N2 | N3 | 179.7° | 180.0° |
| N1 | C2 | N2 | HN21 | 180.0° | 0.0° |
| N1 | C2 | N2 | HN22 | 54.8° | 179.9° |
| N1 | C2 | N3 | C4 | 0.8° | 0.1° |
| N1 | C2 | N3 | H3 | 179.2° | 180.0° |
| C2 | N1 | C8A | C4A | 0.1° | 0.0° |
| C2 | N1 | C8A | N8 | 180.0° | 180.0° |
| C8A | N1 | C2 | N2 | 179.6° | 180.0° |
| C8A | N1 | C2 | N3 | 0.8° | 0.0° |
| N1 | C8A | C4A | C4 | 0.5° | 0.0° |
| N1 | C8A | C4A | N8 | 179.9° | 180.0° |
| N1 | C8A | C4A | N5 | 179.5° | 179.7° |
| N1 | C8A | N8 | C7 | 163.9° | 180.0° |
| C2 | N2 | HN21 | HN22 | 125.3° | 179.9° |
| N2 | C2 | N3 | C4 | 179.6° | 179.9° |
| N2 | C2 | N3 | H3 | 0.4° | 0.0° |
| HN21 | N2 | C2 | N3 | 0.4° | 180.0° |
| HN22 | N2 | C2 | N3 | 124.9° | 0.1° |
| C2 | N3 | C4 | H3 | 180.0° | 179.9° |
| C2 | N3 | C4 | O4 | 179.9° | 180.0° |
| C2 | N3 | C4 | C4A | 0.1° | 0.1° |
| N3 | C4 | O4 | C4A | 180.0° | 179.9° |
| N3 | C4 | C4A | C8A | 0.5° | 0.1° |
| N3 | C4 | C4A | N5 | 179.5° | 179.7° |
| H3 | N3 | C4 | O4 | 0.0° | 0.0° |
| H3 | N3 | C4 | C4A | 179.9° | 180.0° |
| O4 | C4 | C4A | C8A | 179.4° | 180.0° |
| O4 | C4 | C4A | N5 | 0.6° | 0.3° |
| C4 | C4A | C8A | N5 | 180.0° | 179.7° |
| C4 | C4A | C8A | N8 | 179.3° | 180.0° |
| C4 | C4A | N5 | C6 | 171.3° | 179.7° |
| C4A | C8A | N8 | C7 | 16.0° | 0.0° |
| C8A | C4A | N5 | C6 | 8.7° | 0.6° |
| N5 | C4A | C8A | N8 | 0.7° | 0.3° |
| C4A | N5 | C6 | C7 | 0.7° | 0.5° |
| C4A | N5 | C6 | C9 | 179.7° | 179.7° |
| C8A | N8 | C7 | C6 | 23.3° | 0.0° |
| C8A | N8 | C7 | H7 | 156.6° | 180.0° |
| N8 | C7 | C6 | H7 | 179.9° | 180.0° |
| N8 | C7 | C6 | N5 | 16.3° | 0.2° |
| N8 | C7 | C6 | C9 | 164.2° | 180.0° |
| C7 | C6 | N5 | C9 | 179.5° | 179.8° |
| C7 | C6 | C9 | O9 | 161.3° | 120.0° |
| C7 | C6 | C9 | C10 | 73.4° | 120.0° |
| C7 | C6 | C9 | H9 | 43.6° | 0.0° |
| H7 | C7 | C6 | N5 | 163.6° | 179.8° |
| H7 | C7 | C6 | C9 | 15.9° | 0.0° |
| N5 | C6 | C9 | O9 | 18.2° | 59.7° |
| N5 | C6 | C9 | C10 | 107.1° | 60.3° |
| N5 | C6 | C9 | H9 | 136.0° | 179.7° |
| C6 | C9 | O9 | C10 | 125.5° | 120.0° |
| C6 | C9 | O9 | H9 | 117.6° | 120.0° |
| C6 | C9 | C10 | H9 | 117.5° | 120.0° |
| C6 | C9 | O9 | HO9 | 180.0° | 60.0° |
| C6 | C9 | C10 | O10 | 179.6° | 60.0° |
| C6 | C9 | C10 | C11 | 59.5° | 180.0° |
| C6 | C9 | C10 | H10 | 59.7° | 59.9° |
| O9 | C9 | C10 | H9 | 117.7° | 120.0° |
| O9 | C9 | C10 | O10 | 54.8° | 180.0° |
| O9 | C9 | C10 | C11 | 65.3° | 60.0° |
| O9 | C9 | C10 | H10 | 175.4° | 60.1° |
| C10 | C9 | O9 | HO9 | 54.5° | 60.1° |
| C9 | C10 | O10 | C11 | 122.4° | 120.0° |
| C9 | C10 | O10 | H10 | 118.2° | 119.9° |
| C9 | C10 | C11 | H10 | 118.2° | 120.0° |
| C9 | C10 | O10 | HO1 | 180.0° | 60.0° |
| C9 | C10 | C11 | H111 | 180.0° | 180.0° |
| C9 | C10 | C11 | H112 | 54.7° | 60.0° |
| C9 | C10 | C11 | H113 | 54.7° | 60.0° |
| H9 | C9 | O9 | HO9 | 62.4° | 180.0° |
| H9 | C9 | C10 | O10 | 62.9° | 60.0° |
| H9 | C9 | C10 | C11 | 177.0° | 60.0° |
| H9 | C9 | C10 | H10 | 57.8° | 180.0° |
| O10 | C10 | C11 | H10 | 120.7° | 120.0° |
| O10 | C10 | C11 | H111 | 58.9° | 60.0° |
| O10 | C10 | C11 | H112 | 175.8° | 180.0° |
| O10 | C10 | C11 | H113 | 66.4° | 60.0° |
| C11 | C10 | O10 | HO1 | 57.6° | 60.0° |
| C10 | C11 | H111 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H113 | 125.3° | 120.0° |
| C10 | C11 | H112 | H113 | 117.1° | 120.0° |
| H10 | C10 | O10 | HO1 | 61.8° | 180.0° |
| H10 | C10 | C11 | H111 | 61.8° | 60.0° |
| H10 | C10 | C11 | H112 | 63.5° | 60.0° |
| H10 | C10 | C11 | H113 | 172.9° | 180.0° |
| H111 | C11 | H112 | H113 | 117.2° | 120.0° |
