9UM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C4 | sing | 1.51Å | 1.49Å | |
| C7 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.35Å | 1.42Å | |
| C4 | N1 | sing | 1.37Å | 1.41Å | |
| C5 | C6 | sing | 1.42Å | 1.43Å | |
| N1 | C3 | sing | 1.37Å | 1.41Å | |
| N1 | N2 | sing | 1.40Å | 1.40Å | |
| C6 | O2 | doub | 1.22Å | 1.23Å | |
| C6 | N2 | sing | 1.35Å | 1.40Å | |
| C9 | C3 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | doub | 1.35Å | 1.41Å | |
| N2 | C1 | sing | 1.35Å | 1.40Å | |
| C2 | C1 | sing | 1.42Å | 1.43Å | |
| C2 | C10 | sing | 1.51Å | 1.50Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C8 | BR1 | sing | 1.97Å | 1.55Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C4 | C5 | 127.0° | 125.8° |
| C8 | C4 | N1 | 124.5° | 125.8° |
| C4 | C8 | BR1 | 103.1° | 109.4° |
| C4 | C8 | H4 | 111.0° | 109.5° |
| C4 | C8 | H5 | 111.0° | 109.4° |
| C7 | C5 | C4 | 126.8° | 125.9° |
| C7 | C5 | C6 | 126.4° | 126.0° |
| C5 | C7 | H1 | 109.5° | 109.5° |
| C5 | C7 | H2 | 109.5° | 109.4° |
| C5 | C7 | H3 | 109.4° | 109.4° |
| C5 | C4 | N1 | 108.5° | 108.4° |
| C4 | C5 | C6 | 106.7° | 108.1° |
| C4 | N1 | C3 | 145.2° | 143.9° |
| C4 | N1 | N2 | 107.5° | 108.0° |
| C5 | C6 | O2 | 128.9° | 126.1° |
| C5 | C6 | N2 | 107.9° | 107.7° |
| C3 | N1 | N2 | 107.2° | 108.0° |
| N1 | C3 | C9 | 125.4° | 125.8° |
| N1 | C3 | C2 | 108.9° | 108.4° |
| N1 | N2 | C6 | 109.3° | 107.8° |
| N1 | N2 | C1 | 109.2° | 107.8° |
| O2 | C6 | N2 | 123.1° | 126.2° |
| C6 | N2 | C1 | 141.5° | 144.4° |
| C9 | C3 | C2 | 125.7° | 125.8° |
| C3 | C9 | H6 | 109.5° | 109.4° |
| C3 | C9 | H7 | 109.5° | 109.4° |
| C3 | C9 | H8 | 109.5° | 109.5° |
| C3 | C2 | C1 | 106.9° | 108.1° |
| C3 | C2 | C10 | 125.4° | 125.9° |
| N2 | C1 | C2 | 107.7° | 107.7° |
| N2 | C1 | O1 | 123.4° | 126.1° |
| C1 | C2 | C10 | 127.7° | 126.0° |
| C2 | C1 | O1 | 128.9° | 126.2° |
| C2 | C10 | H9 | 109.5° | 109.5° |
| C2 | C10 | H10 | 109.5° | 109.5° |
| C2 | C10 | H11 | 109.5° | 109.5° |
| BR1 | C8 | H4 | 111.1° | 109.5° |
| BR1 | C8 | H5 | 111.1° | 109.4° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H1 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.4° | 109.5° |
| H6 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.4° | 109.4° |
| H9 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C4 | C5 | C7 | 0.6° | 0.4° |
| C8 | C4 | C5 | N1 | 179.9° | 179.6° |
| C8 | C4 | C5 | C6 | 179.2° | 180.0° |
| C8 | C4 | N1 | C3 | 0.5° | 0.3° |
| C8 | C4 | N1 | N2 | 179.5° | 179.8° |
| C4 | C8 | BR1 | H4 | 119.0° | 120.0° |
| C4 | C8 | BR1 | H5 | 119.0° | 119.9° |
| C4 | C8 | H4 | H5 | 122.9° | 120.0° |
| C7 | C5 | C4 | C6 | 179.9° | 179.6° |
| C7 | C5 | C4 | N1 | 179.3° | 180.0° |
| C7 | C5 | C6 | O2 | 0.8° | 0.4° |
| C7 | C5 | C6 | N2 | 179.3° | 180.0° |
| C5 | C7 | H1 | H2 | 120.0° | 119.9° |
| C5 | C7 | H1 | H3 | 120.0° | 120.0° |
| C5 | C7 | H2 | H3 | 120.0° | 119.9° |
| C5 | C4 | N1 | C3 | 179.4° | 179.9° |
| C5 | C4 | N1 | N2 | 0.6° | 0.2° |
| C4 | C5 | C6 | O2 | 179.3° | 180.0° |
| C4 | C5 | C6 | N2 | 0.8° | 0.4° |
| C5 | C4 | C8 | BR1 | 79.2° | 94.7° |
| C4 | C5 | C7 | H1 | 180.0° | 85.0° |
| C4 | C5 | C7 | H2 | 60.0° | 155.1° |
| C4 | C5 | C7 | H3 | 60.0° | 35.1° |
| C5 | C4 | C8 | H4 | 161.8° | 145.3° |
| C5 | C4 | C8 | H5 | 39.8° | 25.2° |
| N1 | C4 | C5 | C6 | 0.9° | 0.3° |
| C4 | N1 | C3 | N2 | 179.9° | 179.9° |
| C4 | N1 | N2 | C6 | 0.1° | 0.0° |
| C4 | N1 | C3 | C9 | 0.6° | 0.1° |
| C4 | N1 | C3 | C2 | 179.4° | 179.9° |
| C4 | N1 | N2 | C1 | 179.9° | 179.7° |
| N1 | C4 | C8 | BR1 | 100.9° | 84.9° |
| N1 | C4 | C8 | H4 | 18.1° | 35.1° |
| N1 | C4 | C8 | H5 | 140.1° | 155.2° |
| C5 | C6 | N2 | N1 | 0.5° | 0.2° |
| C5 | C6 | O2 | N2 | 178.3° | 179.6° |
| C5 | C6 | N2 | C1 | 179.3° | 179.4° |
| C6 | C5 | C7 | H1 | 0.1° | 94.6° |
| C6 | C5 | C7 | H2 | 119.9° | 25.3° |
| C6 | C5 | C7 | H3 | 120.1° | 145.3° |
| C3 | N1 | N2 | C6 | 179.9° | 179.9° |
| N1 | C3 | C9 | C2 | 178.5° | 179.9° |
| C3 | N1 | N2 | C1 | 0.1° | 0.3° |
| N1 | C3 | C2 | C1 | 0.9° | 0.0° |
| N1 | C3 | C2 | C10 | 179.5° | 179.9° |
| N1 | C3 | C9 | H6 | 180.0° | 180.0° |
| N1 | C3 | C9 | H7 | 60.0° | 60.0° |
| N1 | C3 | C9 | H8 | 60.0° | 60.0° |
| N1 | N2 | C6 | O2 | 179.1° | 179.9° |
| N1 | N2 | C6 | C1 | 179.8° | 179.6° |
| N2 | N1 | C3 | C9 | 179.3° | 179.8° |
| N2 | N1 | C3 | C2 | 0.6° | 0.2° |
| N1 | N2 | C1 | C2 | 0.5° | 0.3° |
| N1 | N2 | C1 | O1 | 180.0° | 179.9° |
| O2 | C6 | N2 | C1 | 0.7° | 0.2° |
| C6 | N2 | C1 | C2 | 179.3° | 180.0° |
| C6 | N2 | C1 | O1 | 0.2° | 0.3° |
| C9 | C3 | C2 | C1 | 179.6° | 180.0° |
| C9 | C3 | C2 | C10 | 0.8° | 0.1° |
| C3 | C9 | H6 | H7 | 120.0° | 120.0° |
| C3 | C9 | H6 | H8 | 120.0° | 120.0° |
| C3 | C9 | H7 | H8 | 120.0° | 120.0° |
| C3 | C2 | C1 | N2 | 0.8° | 0.2° |
| C3 | C2 | C1 | C10 | 179.6° | 179.9° |
| C3 | C2 | C1 | O1 | 179.7° | 180.0° |
| C2 | C3 | C9 | H6 | 1.5° | 0.0° |
| C2 | C3 | C9 | H7 | 118.5° | 119.9° |
| C2 | C3 | C9 | H8 | 121.5° | 120.0° |
| C3 | C2 | C10 | H9 | 180.0° | 180.0° |
| C3 | C2 | C10 | H10 | 60.0° | 60.1° |
| C3 | C2 | C10 | H11 | 60.0° | 59.9° |
| N2 | C1 | C2 | O1 | 179.5° | 179.8° |
| N2 | C1 | C2 | C10 | 179.6° | 179.9° |
| C1 | C2 | C10 | H9 | 0.5° | 0.1° |
| C1 | C2 | C10 | H10 | 120.5° | 120.0° |
| C1 | C2 | C10 | H11 | 119.5° | 119.9° |
| C10 | C2 | C1 | O1 | 0.1° | 0.1° |
| C2 | C10 | H9 | H10 | 120.0° | 119.9° |
| C2 | C10 | H9 | H11 | 120.0° | 120.0° |
| C2 | C10 | H10 | H11 | 120.0° | 120.0° |
| BR1 | C8 | H4 | H5 | 123.0° | 120.0° |
| H1 | C7 | H2 | H3 | 120.0° | 120.1° |
| H6 | C9 | H7 | H8 | 120.0° | 120.0° |
| H9 | C10 | H10 | H11 | 120.0° | 120.0° |
