7UM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N | sing | 1.46Å | 1.47Å | |
| O | C6 | doub | 1.22Å | 1.23Å | |
| N | C3 | sing | 1.35Å | 1.36Å | Aromatic |
| N | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.43Å | |
| C6 | N2 | sing | 1.35Å | 1.38Å | |
| C3 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| N2 | C7 | sing | 1.34Å | 1.38Å | |
| N1 | C4 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.39Å | 1.37Å | |
| C7 | N3 | sing | 1.35Å | 1.39Å | |
| C7 | O1 | doub | 1.22Å | 1.22Å | |
| N3 | C8 | sing | 1.46Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 112.1° | 109.5° |
| C | C1 | H1 | 108.8° | 109.5° |
| C | C1 | H2 | 108.8° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C2 | N | 112.9° | 109.5° |
| C2 | C1 | H1 | 108.8° | 109.5° |
| C2 | C1 | H2 | 108.8° | 109.4° |
| C1 | C2 | H3 | 108.6° | 109.4° |
| C1 | C2 | H4 | 108.6° | 109.5° |
| C2 | N | C3 | 126.3° | 126.5° |
| C2 | N | C5 | 127.8° | 126.5° |
| N | C2 | H3 | 108.6° | 109.4° |
| N | C2 | H4 | 108.6° | 109.5° |
| O | C6 | C5 | 127.9° | 120.4° |
| O | C6 | N2 | 120.2° | 120.4° |
| C3 | N | C5 | 105.9° | 107.0° |
| N | C3 | N1 | 113.2° | 109.7° |
| N | C3 | H5 | 123.4° | 125.1° |
| N | C5 | C6 | 132.5° | 134.6° |
| N | C5 | C4 | 105.1° | 106.2° |
| C5 | C6 | N2 | 111.9° | 119.2° |
| C6 | C5 | C4 | 122.4° | 119.2° |
| C6 | N2 | C7 | 127.8° | 121.0° |
| C6 | N2 | H12 | 116.1° | 119.6° |
| C3 | N1 | C4 | 103.9° | 109.8° |
| N1 | C3 | H5 | 123.4° | 125.2° |
| C5 | C4 | N1 | 111.8° | 107.3° |
| C5 | C4 | N3 | 121.7° | 118.8° |
| N2 | C7 | N3 | 116.9° | 121.7° |
| N2 | C7 | O1 | 121.6° | 119.2° |
| C7 | N2 | H12 | 116.1° | 119.5° |
| N1 | C4 | N3 | 126.5° | 133.9° |
| C4 | N3 | C7 | 119.3° | 120.1° |
| C4 | N3 | C8 | 120.9° | 119.9° |
| N3 | C7 | O1 | 121.5° | 119.1° |
| C7 | N3 | C8 | 119.1° | 120.0° |
| N3 | C8 | H9 | 109.5° | 109.5° |
| N3 | C8 | H10 | 109.5° | 109.5° |
| N3 | C8 | H11 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.4° | 109.4° |
| H9 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H1 | 120.4° | 120.0° |
| C | C1 | C2 | H2 | 120.4° | 120.0° |
| C | C1 | C2 | N | 57.8° | 180.0° |
| C | C1 | H1 | H2 | 118.8° | 120.1° |
| C | C1 | C2 | H3 | 62.8° | 60.1° |
| C | C1 | C2 | H4 | 178.3° | 59.9° |
| C1 | C | H6 | H7 | 120.0° | 120.1° |
| C1 | C | H6 | H8 | 120.0° | 119.9° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | N | H3 | 120.5° | 119.9° |
| C1 | C2 | N | H4 | 120.5° | 120.0° |
| C1 | C2 | N | C3 | 113.4° | 95.0° |
| C1 | C2 | N | C5 | 64.6° | 85.0° |
| C2 | C1 | H1 | H2 | 118.8° | 119.9° |
| C1 | C2 | H3 | H4 | 118.4° | 120.0° |
| C2 | C1 | C | H6 | 180.0° | 180.0° |
| C2 | C1 | C | H7 | 60.0° | 59.9° |
| C2 | C1 | C | H8 | 60.0° | 60.0° |
| C2 | N | C3 | C5 | 178.4° | 180.0° |
| C2 | N | C5 | C6 | 1.8° | 0.3° |
| C2 | N | C3 | N1 | 178.1° | 180.0° |
| C2 | N | C5 | C4 | 177.9° | 179.7° |
| N | C2 | C1 | H1 | 178.2° | 60.0° |
| N | C2 | C1 | H2 | 62.6° | 60.0° |
| N | C2 | H3 | H4 | 118.4° | 120.0° |
| C2 | N | C3 | H5 | 1.9° | 0.3° |
| O | C6 | C5 | N | 0.0° | 0.0° |
| O | C6 | C5 | N2 | 179.7° | 179.9° |
| O | C6 | C5 | C4 | 179.7° | 180.0° |
| O | C6 | N2 | C7 | 179.3° | 180.0° |
| O | C6 | N2 | H12 | 0.7° | 0.1° |
| C3 | N | C5 | C6 | 179.8° | 179.8° |
| N | C3 | N1 | H5 | 180.0° | 179.7° |
| C3 | N | C5 | C4 | 0.5° | 0.3° |
| N | C3 | N1 | C4 | 0.0° | 0.3° |
| C3 | N | C2 | H3 | 7.1° | 145.1° |
| C3 | N | C2 | H4 | 126.0° | 25.0° |
| N | C5 | C6 | C4 | 179.7° | 180.0° |
| N | C5 | C6 | N2 | 179.7° | 179.9° |
| C5 | N | C3 | N1 | 0.3° | 0.0° |
| N | C5 | C4 | N1 | 0.5° | 0.4° |
| N | C5 | C4 | N3 | 179.3° | 180.0° |
| C5 | N | C2 | H3 | 174.9° | 35.0° |
| C5 | N | C2 | H4 | 55.9° | 155.0° |
| C5 | N | C3 | H5 | 179.7° | 179.7° |
| C5 | C6 | N2 | C7 | 0.4° | 0.1° |
| C6 | C5 | C4 | N1 | 179.7° | 179.6° |
| C6 | C5 | C4 | N3 | 0.5° | 0.1° |
| C5 | C6 | N2 | H12 | 179.6° | 180.0° |
| N2 | C6 | C5 | C4 | 0.0° | 0.1° |
| C6 | N2 | C7 | H12 | 180.0° | 179.9° |
| C6 | N2 | C7 | N3 | 0.3° | 0.1° |
| C6 | N2 | C7 | O1 | 179.7° | 179.9° |
| C3 | N1 | C4 | C5 | 0.3° | 0.4° |
| C3 | N1 | C4 | N3 | 179.5° | 179.9° |
| C5 | C4 | N1 | N3 | 179.8° | 179.4° |
| C5 | C4 | N3 | C7 | 0.5° | 0.0° |
| C5 | C4 | N3 | C8 | 170.5° | 180.0° |
| N2 | C7 | N3 | C4 | 0.2° | 0.1° |
| N2 | C7 | N3 | O1 | 180.0° | 180.0° |
| N2 | C7 | N3 | C8 | 171.0° | 180.0° |
| N1 | C4 | N3 | C7 | 179.7° | 179.4° |
| N1 | C4 | N3 | C8 | 9.3° | 0.6° |
| C4 | N1 | C3 | H5 | 180.0° | 180.0° |
| C4 | N3 | C7 | C8 | 171.2° | 180.0° |
| C4 | N3 | C7 | O1 | 179.8° | 179.9° |
| C4 | N3 | C8 | H9 | 180.0° | 90.0° |
| C4 | N3 | C8 | H10 | 60.0° | 150.1° |
| C4 | N3 | C8 | H11 | 60.0° | 30.1° |
| C7 | N3 | C8 | H9 | 8.9° | 90.0° |
| C7 | N3 | C8 | H10 | 111.0° | 30.0° |
| C7 | N3 | C8 | H11 | 129.0° | 150.0° |
| N3 | C7 | N2 | H12 | 179.7° | 180.0° |
| O1 | C7 | N3 | C8 | 9.0° | 0.0° |
| O1 | C7 | N2 | H12 | 0.3° | 0.0° |
| N3 | C8 | H9 | H10 | 120.0° | 120.0° |
| N3 | C8 | H9 | H11 | 120.0° | 120.0° |
| N3 | C8 | H10 | H11 | 120.0° | 120.0° |
| H1 | C1 | C2 | H3 | 57.6° | 60.0° |
| H1 | C1 | C2 | H4 | 61.3° | 180.0° |
| H1 | C1 | C | H6 | 59.6° | 60.0° |
| H1 | C1 | C | H7 | 60.4° | 180.0° |
| H1 | C1 | C | H8 | 179.6° | 60.0° |
| H2 | C1 | C2 | H3 | 176.8° | 179.9° |
| H2 | C1 | C2 | H4 | 57.9° | 60.0° |
| H2 | C1 | C | H6 | 59.6° | 60.1° |
| H2 | C1 | C | H7 | 179.7° | 60.0° |
| H2 | C1 | C | H8 | 60.4° | 180.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H9 | C8 | H10 | H11 | 120.0° | 120.0° |
