F04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | N3 | sing | 1.47Å | 1.52Å | |
| N3 | C4 | sing | 1.35Å | 1.42Å | |
| N3 | N13 | sing | 1.39Å | 1.44Å | |
| C4 | O5 | doub | 1.22Å | 1.22Å | |
| C4 | C6 | sing | 1.47Å | 1.52Å | |
| C6 | C7 | sing | 1.39Å | 1.46Å | Aromatic |
| C6 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.46Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C11 | C12 | sing | 1.46Å | 1.51Å | |
| C12 | N13 | doub | 1.30Å | 1.35Å | |
| C12 | C14 | sing | 1.51Å | 1.49Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 110.3° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.4° | 109.4° |
| C2 | C1 | H13C | 109.4° | 109.5° |
| C1 | C2 | H21C | 109.2° | 109.5° |
| C1 | C2 | H22C | 109.0° | 109.5° |
| C2 | N3 | C4 | 122.4° | 119.1° |
| C2 | N3 | N13 | 118.0° | 119.1° |
| N3 | C2 | H21C | 109.2° | 109.4° |
| N3 | C2 | H22C | 109.0° | 109.5° |
| C4 | N3 | N13 | 119.6° | 121.8° |
| N3 | C4 | O5 | 123.5° | 120.7° |
| N3 | C4 | C6 | 119.1° | 118.7° |
| N3 | N13 | C12 | 123.0° | 122.7° |
| O5 | C4 | C6 | 117.3° | 120.6° |
| C4 | C6 | C7 | 121.0° | 122.0° |
| C4 | C6 | C11 | 119.7° | 118.3° |
| C7 | C6 | C11 | 119.3° | 119.7° |
| C6 | C7 | C8 | 121.2° | 119.4° |
| C6 | C7 | H7 | 119.4° | 120.3° |
| C6 | C11 | C10 | 120.1° | 119.6° |
| C6 | C11 | C12 | 117.1° | 118.6° |
| C7 | C8 | C9 | 118.0° | 120.7° |
| C8 | C7 | H7 | 119.4° | 120.3° |
| C7 | C8 | H8 | 121.0° | 119.6° |
| C8 | C9 | C10 | 122.0° | 120.9° |
| C9 | C8 | H8 | 121.0° | 119.7° |
| C8 | C9 | H9 | 119.0° | 119.6° |
| C9 | C10 | C11 | 119.4° | 119.7° |
| C10 | C9 | H9 | 119.0° | 119.5° |
| C9 | C10 | H10 | 120.3° | 120.1° |
| C10 | C11 | C12 | 122.8° | 121.8° |
| C11 | C10 | H10 | 120.3° | 120.2° |
| C11 | C12 | N13 | 121.4° | 120.0° |
| C11 | C12 | C14 | 120.9° | 120.0° |
| N13 | C12 | C14 | 117.7° | 120.0° |
| C12 | C14 | H141 | 109.5° | 109.5° |
| C12 | C14 | H142 | 109.4° | 109.5° |
| C12 | C14 | H143 | 109.4° | 109.4° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.4° |
| H21C | C2 | H22C | 110.1° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | H21C | 120.0° | 120.0° |
| C1 | C2 | N3 | H22C | 119.7° | 120.0° |
| C1 | C2 | N3 | C4 | 131.7° | 90.0° |
| C1 | C2 | N3 | N13 | 48.1° | 90.3° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | H21C | H22C | 119.7° | 120.0° |
| C2 | N3 | C4 | N13 | 179.7° | 179.7° |
| C2 | N3 | C4 | O5 | 1.3° | 0.0° |
| C2 | N3 | C4 | C6 | 179.5° | 180.0° |
| C2 | N3 | N13 | C12 | 178.9° | 179.7° |
| N3 | C2 | C1 | H11C | 17.2° | 60.0° |
| N3 | C2 | C1 | H12C | 137.2° | 180.0° |
| N3 | C2 | C1 | H13C | 102.8° | 60.0° |
| N3 | C2 | H21C | H22C | 119.7° | 120.0° |
| N3 | C4 | O5 | C6 | 179.2° | 180.0° |
| N3 | C4 | C6 | C7 | 179.4° | 180.0° |
| N3 | C4 | C6 | C11 | 1.4° | 0.0° |
| C4 | N3 | N13 | C12 | 0.9° | 0.6° |
| C4 | N3 | C2 | H21C | 11.7° | 30.0° |
| C4 | N3 | C2 | H22C | 108.6° | 150.0° |
| N13 | N3 | C4 | O5 | 178.4° | 179.7° |
| N13 | N3 | C4 | C6 | 0.7° | 0.2° |
| N3 | N13 | C12 | C11 | 1.8° | 0.5° |
| N3 | N13 | C12 | C14 | 179.8° | 179.7° |
| N13 | N3 | C2 | H21C | 168.1° | 149.8° |
| N13 | N3 | C2 | H22C | 71.6° | 29.7° |
| O5 | C4 | C6 | C7 | 1.5° | 0.0° |
| O5 | C4 | C6 | C11 | 177.8° | 180.0° |
| C4 | C6 | C7 | C11 | 179.2° | 180.0° |
| C4 | C6 | C7 | C8 | 179.5° | 180.0° |
| C4 | C6 | C11 | C10 | 179.5° | 179.9° |
| C4 | C6 | C11 | C12 | 0.6° | 0.0° |
| C4 | C6 | C7 | H7 | 0.5° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | C6 | C11 | C10 | 0.2° | 0.1° |
| C7 | C6 | C11 | C12 | 179.8° | 180.0° |
| C6 | C7 | C8 | H8 | 179.2° | 180.0° |
| C11 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C11 | C10 | C9 | 0.8° | 0.1° |
| C6 | C11 | C10 | C12 | 179.9° | 180.0° |
| C6 | C11 | C12 | N13 | 1.0° | 0.2° |
| C6 | C11 | C12 | C14 | 179.4° | 180.0° |
| C11 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C11 | C10 | H10 | 179.2° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.8° | 0.0° |
| C7 | C8 | C9 | H9 | 178.1° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.9° | 0.1° |
| C9 | C8 | C7 | H7 | 179.2° | 179.9° |
| C8 | C9 | C10 | H10 | 178.1° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 179.1° | 179.9° |
| C10 | C9 | C8 | H8 | 178.1° | 179.9° |
| C10 | C11 | C12 | N13 | 179.0° | 179.8° |
| C10 | C11 | C12 | C14 | 0.6° | 0.0° |
| C11 | C10 | C9 | H9 | 178.1° | 179.9° |
| C11 | C12 | N13 | C14 | 178.4° | 179.8° |
| C12 | C11 | C10 | H10 | 0.9° | 0.0° |
| C11 | C12 | C14 | H141 | 21.8° | 90.0° |
| C11 | C12 | C14 | H142 | 141.8° | 150.0° |
| C11 | C12 | C14 | H143 | 98.1° | 30.0° |
| N13 | C12 | C14 | H141 | 156.6° | 89.7° |
| N13 | C12 | C14 | H142 | 36.6° | 30.3° |
| N13 | C12 | C14 | H143 | 83.4° | 150.2° |
| C12 | C14 | H141 | H142 | 120.0° | 120.0° |
| C12 | C14 | H141 | H143 | 120.0° | 120.0° |
| C12 | C14 | H142 | H143 | 120.0° | 120.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H11C | C1 | C2 | H21C | 137.2° | 179.9° |
| H11C | C1 | C2 | H22C | 102.5° | 60.0° |
| H12C | C1 | C2 | H21C | 102.8° | 60.0° |
| H12C | C1 | C2 | H22C | 17.5° | 60.0° |
| H13C | C1 | C2 | H21C | 17.2° | 59.9° |
| H13C | C1 | C2 | H22C | 137.5° | 180.0° |
| H7 | C7 | C8 | H8 | 0.8° | 0.0° |
| H8 | C8 | C9 | H9 | 1.9° | 0.1° |
| H9 | C9 | C10 | H10 | 1.9° | 0.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
