UUM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.47Å | |
| C1 | C2 | doub | 1.35Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.34Å | 1.38Å | Aromatic |
| C6 | N2 | doub | 1.31Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.45Å | Aromatic |
| O | N | sing | 1.21Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N1 | C5 | sing | 1.41Å | 1.39Å | |
| N1 | C4 | sing | 1.35Å | 1.39Å | |
| C5 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | N | doub | 1.31Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.49Å | |
| C4 | O1 | doub | 1.22Å | 1.24Å | |
| N3 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| N3 | C7 | sing | 1.46Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 134.3° | 126.6° |
| C | C1 | O | 116.5° | 126.7° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.4° | 109.5° |
| C2 | C1 | O | 109.1° | 106.7° |
| C1 | C2 | C3 | 103.5° | 103.9° |
| C1 | C2 | H10 | 128.3° | 128.0° |
| C1 | O | N | 109.7° | 111.9° |
| N2 | C6 | C5 | 109.6° | 108.4° |
| C6 | N2 | N3 | 105.5° | 108.4° |
| N2 | C6 | H2 | 125.2° | 125.9° |
| C6 | C5 | N1 | 128.1° | 126.1° |
| C6 | C5 | C8 | 106.3° | 107.8° |
| C5 | C6 | H2 | 125.2° | 125.8° |
| C2 | C3 | N | 109.1° | 106.1° |
| C2 | C3 | C4 | 126.5° | 126.9° |
| C3 | C2 | H10 | 128.2° | 128.1° |
| O | N | C3 | 108.5° | 111.4° |
| N2 | N3 | C8 | 112.6° | 107.9° |
| N2 | N3 | C7 | 122.7° | 126.0° |
| C5 | N1 | C4 | 129.4° | 120.0° |
| N1 | C5 | C8 | 125.4° | 126.1° |
| C5 | N1 | H1 | 115.3° | 120.0° |
| N1 | C4 | C3 | 110.3° | 120.0° |
| N1 | C4 | O1 | 126.4° | 119.9° |
| C4 | N1 | H1 | 115.3° | 120.0° |
| C5 | C8 | N3 | 106.0° | 107.6° |
| C5 | C8 | H6 | 127.0° | 126.2° |
| N | C3 | C4 | 124.1° | 127.0° |
| C3 | C4 | O1 | 123.2° | 120.0° |
| C8 | N3 | C7 | 124.7° | 126.1° |
| N3 | C8 | H6 | 127.0° | 126.2° |
| N3 | C7 | H3 | 109.5° | 109.5° |
| N3 | C7 | H4 | 109.5° | 109.5° |
| N3 | C7 | H5 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H5 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | O | 179.4° | 180.0° |
| C | C1 | C2 | C3 | 178.7° | 180.0° |
| C | C1 | O | N | 179.1° | 180.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C | C1 | C2 | H10 | 1.3° | 0.1° |
| C1 | C2 | C3 | H10 | 180.0° | 179.9° |
| C2 | C1 | O | N | 0.4° | 0.1° |
| C1 | C2 | C3 | N | 0.8° | 0.0° |
| C1 | C2 | C3 | C4 | 172.5° | 180.0° |
| C2 | C1 | C | H7 | 179.3° | 90.1° |
| C2 | C1 | C | H8 | 60.7° | 150.0° |
| C2 | C1 | C | H9 | 59.3° | 30.0° |
| O | C1 | C2 | C3 | 0.7° | 0.1° |
| C1 | O | N | C3 | 0.2° | 0.0° |
| O | C1 | C | H7 | 0.0° | 90.0° |
| O | C1 | C | H8 | 120.0° | 30.0° |
| O | C1 | C | H9 | 120.0° | 150.0° |
| O | C1 | C2 | H10 | 179.3° | 180.0° |
| N2 | C6 | C5 | H2 | 180.0° | 179.7° |
| N2 | C6 | C5 | N1 | 175.6° | 180.0° |
| N2 | C6 | C5 | C8 | 0.1° | 0.4° |
| C6 | N2 | N3 | C8 | 0.0° | 0.0° |
| C6 | N2 | N3 | C7 | 179.2° | 179.7° |
| C5 | C6 | N2 | N3 | 0.0° | 0.2° |
| C6 | C5 | N1 | C8 | 174.9° | 179.5° |
| C6 | C5 | N1 | C4 | 139.4° | 0.5° |
| C6 | C5 | C8 | N3 | 0.1° | 0.4° |
| C6 | C5 | N1 | H1 | 40.6° | 179.2° |
| C6 | C5 | C8 | H6 | 179.9° | 179.6° |
| C2 | C3 | N | O | 0.6° | 0.0° |
| C2 | C3 | C4 | N1 | 98.9° | 180.0° |
| C2 | C3 | N | C4 | 173.5° | 180.0° |
| C2 | C3 | C4 | O1 | 83.4° | 0.0° |
| O | N | C3 | C4 | 172.9° | 180.0° |
| N2 | N3 | C8 | C5 | 0.1° | 0.3° |
| N2 | N3 | C8 | C7 | 179.2° | 179.7° |
| N3 | N2 | C6 | H2 | 180.0° | 179.9° |
| N2 | N3 | C7 | H3 | 0.0° | 90.4° |
| N2 | N3 | C7 | H4 | 120.0° | 29.7° |
| N2 | N3 | C7 | H5 | 120.0° | 149.7° |
| N2 | N3 | C8 | H6 | 179.9° | 179.7° |
| C5 | N1 | C4 | H1 | 180.0° | 179.7° |
| C5 | N1 | C4 | C3 | 179.5° | 180.0° |
| C5 | N1 | C4 | O1 | 1.9° | 0.0° |
| N1 | C5 | C8 | N3 | 175.7° | 180.0° |
| N1 | C5 | C6 | H2 | 4.4° | 0.3° |
| N1 | C5 | C8 | H6 | 4.2° | 0.0° |
| C4 | N1 | C5 | C8 | 45.7° | 180.0° |
| N1 | C4 | C3 | N | 73.4° | 0.0° |
| N1 | C4 | C3 | O1 | 177.7° | 180.0° |
| C5 | C8 | N3 | H6 | 180.0° | 180.0° |
| C5 | C8 | N3 | C7 | 179.1° | 180.0° |
| C8 | C5 | N1 | H1 | 134.4° | 0.3° |
| C8 | C5 | C6 | H2 | 179.9° | 179.9° |
| N | C3 | C4 | O1 | 104.3° | 180.0° |
| N | C3 | C2 | H10 | 179.2° | 180.0° |
| C3 | C4 | N1 | H1 | 0.5° | 0.3° |
| C4 | C3 | C2 | H10 | 7.5° | 0.1° |
| O1 | C4 | N1 | H1 | 178.2° | 179.6° |
| C8 | N3 | C7 | H3 | 179.1° | 90.0° |
| C8 | N3 | C7 | H4 | 60.9° | 150.0° |
| C8 | N3 | C7 | H5 | 59.1° | 30.0° |
| N3 | C7 | H3 | H4 | 120.0° | 120.0° |
| N3 | C7 | H3 | H5 | 120.0° | 120.0° |
| N3 | C7 | H4 | H5 | 120.0° | 120.0° |
| C7 | N3 | C8 | H6 | 0.8° | 0.0° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
