U78
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C3 | sing | 1.46Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C1 | 121.7° | 120.0° |
| O1 | C2 | N1 | 122.1° | 120.0° |
| C1 | C2 | N1 | 116.1° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N1 | C3 | 123.0° | 120.0° |
| C2 | N1 | H4 | 118.5° | 120.0° |
| N1 | C3 | C4 | 112.4° | 109.5° |
| C3 | N1 | H4 | 118.5° | 120.0° |
| N1 | C3 | H5 | 108.7° | 109.5° |
| N1 | C3 | H6 | 108.7° | 109.5° |
| C3 | C4 | C5 | 112.9° | 109.5° |
| C4 | C3 | H5 | 108.7° | 109.4° |
| C4 | C3 | H6 | 108.7° | 109.5° |
| C3 | C4 | H7 | 108.6° | 109.5° |
| C3 | C4 | H8 | 108.6° | 109.4° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | C10 | 121.5° | 120.0° |
| C5 | C4 | H7 | 108.6° | 109.5° |
| C5 | C4 | H8 | 108.6° | 109.5° |
| C6 | C5 | C10 | 118.8° | 120.0° |
| C5 | C6 | C7 | 121.3° | 120.0° |
| C5 | C6 | H9 | 119.3° | 120.0° |
| C5 | C10 | C11 | 122.1° | 120.0° |
| C5 | C10 | C9 | 118.9° | 120.0° |
| C11 | C10 | C9 | 118.9° | 120.0° |
| C10 | C11 | H13 | 109.5° | 109.4° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H15 | 109.4° | 109.5° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C7 | C6 | H9 | 119.4° | 120.0° |
| C6 | C7 | H10 | 120.1° | 120.0° |
| C10 | C9 | C8 | 121.3° | 120.0° |
| C10 | C9 | H12 | 119.3° | 120.0° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C8 | C7 | H10 | 120.2° | 120.0° |
| C7 | C8 | H11 | 120.0° | 120.0° |
| C9 | C8 | H11 | 120.0° | 120.0° |
| C8 | C9 | H12 | 119.3° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H13 | C11 | H15 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C1 | N1 | 179.6° | 179.9° |
| O1 | C2 | N1 | C3 | 2.5° | 0.1° |
| O1 | C2 | C1 | H1 | 0.0° | 179.9° |
| O1 | C2 | C1 | H2 | 120.0° | 59.9° |
| O1 | C2 | C1 | H3 | 120.0° | 60.1° |
| O1 | C2 | N1 | H4 | 177.4° | 180.0° |
| C1 | C2 | N1 | C3 | 177.8° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N1 | H4 | 2.2° | 0.1° |
| C2 | N1 | C3 | H4 | 180.0° | 179.9° |
| C2 | N1 | C3 | C4 | 133.0° | 179.9° |
| N1 | C2 | C1 | H1 | 179.6° | 0.0° |
| N1 | C2 | C1 | H2 | 60.4° | 120.0° |
| N1 | C2 | C1 | H3 | 59.6° | 120.0° |
| C2 | N1 | C3 | H5 | 106.5° | 59.9° |
| C2 | N1 | C3 | H6 | 12.6° | 60.0° |
| N1 | C3 | C4 | H5 | 120.4° | 120.0° |
| N1 | C3 | C4 | H6 | 120.5° | 120.1° |
| N1 | C3 | C4 | C5 | 178.9° | 180.0° |
| N1 | C3 | H5 | H6 | 118.7° | 120.0° |
| N1 | C3 | C4 | H7 | 60.6° | 59.9° |
| N1 | C3 | C4 | H8 | 58.4° | 60.0° |
| C3 | C4 | C5 | H7 | 120.5° | 120.0° |
| C3 | C4 | C5 | H8 | 120.5° | 120.0° |
| C3 | C4 | C5 | C6 | 84.7° | 95.0° |
| C3 | C4 | C5 | C10 | 95.5° | 84.7° |
| C4 | C3 | N1 | H4 | 46.9° | 0.0° |
| C4 | C3 | H5 | H6 | 118.6° | 120.0° |
| C3 | C4 | H7 | H8 | 118.4° | 119.9° |
| C4 | C5 | C6 | C10 | 179.9° | 179.7° |
| C4 | C5 | C10 | C11 | 0.1° | 0.0° |
| C4 | C5 | C6 | C7 | 179.6° | 180.0° |
| C4 | C5 | C10 | C9 | 179.9° | 179.8° |
| C5 | C4 | C3 | H5 | 58.4° | 60.0° |
| C5 | C4 | C3 | H6 | 60.7° | 59.9° |
| C5 | C4 | H7 | H8 | 118.4° | 120.0° |
| C4 | C5 | C6 | H9 | 0.4° | 0.1° |
| C6 | C5 | C10 | C11 | 179.8° | 179.7° |
| C5 | C6 | C7 | H9 | 180.0° | 179.9° |
| C6 | C5 | C10 | C9 | 0.0° | 0.5° |
| C5 | C6 | C7 | C8 | 0.7° | 0.1° |
| C6 | C5 | C4 | H7 | 154.8° | 145.0° |
| C6 | C5 | C4 | H8 | 35.8° | 25.0° |
| C5 | C6 | C7 | H10 | 179.3° | 179.9° |
| C5 | C10 | C11 | C9 | 179.8° | 179.8° |
| C10 | C5 | C6 | C7 | 0.6° | 0.3° |
| C5 | C10 | C9 | C8 | 0.4° | 0.5° |
| C10 | C5 | C4 | H7 | 25.0° | 35.3° |
| C10 | C5 | C4 | H8 | 144.0° | 155.3° |
| C10 | C5 | C6 | H9 | 179.4° | 179.8° |
| C5 | C10 | C9 | H12 | 179.6° | 179.7° |
| C5 | C10 | C11 | H13 | 89.9° | 90.0° |
| C5 | C10 | C11 | H14 | 150.1° | 150.0° |
| C5 | C10 | C11 | H15 | 30.1° | 30.0° |
| C11 | C10 | C9 | C8 | 179.8° | 179.7° |
| C11 | C10 | C9 | H12 | 0.2° | 0.1° |
| C10 | C11 | H13 | H14 | 120.0° | 120.0° |
| C10 | C11 | H13 | H15 | 120.0° | 119.9° |
| C10 | C11 | H14 | H15 | 120.0° | 120.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | H11 | 179.7° | 180.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.2° |
| C10 | C9 | C8 | H12 | 180.0° | 179.9° |
| C10 | C9 | C8 | H11 | 179.7° | 179.8° |
| C9 | C10 | C11 | H13 | 89.9° | 89.8° |
| C9 | C10 | C11 | H14 | 30.1° | 30.2° |
| C9 | C10 | C11 | H15 | 150.1° | 150.2° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C8 | C7 | C6 | H9 | 179.3° | 180.0° |
| C7 | C8 | C9 | H12 | 179.7° | 179.9° |
| C9 | C8 | C7 | H10 | 179.7° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | N1 | C3 | H5 | 73.5° | 120.0° |
| H4 | N1 | C3 | H6 | 167.4° | 120.1° |
| H5 | C3 | C4 | H7 | 178.9° | 180.0° |
| H5 | C3 | C4 | H8 | 62.1° | 60.0° |
| H6 | C3 | C4 | H7 | 59.8° | 60.1° |
| H6 | C3 | C4 | H8 | 178.8° | 179.9° |
| H9 | C6 | C7 | H10 | 0.7° | 0.0° |
| H10 | C7 | C8 | H11 | 0.3° | 0.0° |
| H11 | C8 | C9 | H12 | 0.2° | 0.0° |
| H13 | C11 | H14 | H15 | 120.0° | 120.0° |
