E39
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C9 | sing | 1.35Å | 1.36Å | |
| C9 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C10 | sing | 1.52Å | 1.52Å | |
| C6 | C5 | sing | 1.55Å | 1.49Å | |
| C1 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C8 | sing | 1.34Å | 1.32Å | Aromatic |
| N3 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | C7 | doub | 1.35Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.35Å | 1.32Å | Aromatic |
| C7 | N2 | sing | 1.37Å | 1.32Å | Aromatic |
| C7 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | N1 | sing | 1.48Å | 1.45Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | N1 | sing | 1.40Å | 1.49Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C9 | C1 | 119.9° | 120.0° |
| F1 | C9 | C10 | 119.8° | 120.0° |
| C1 | C9 | C10 | 120.3° | 120.0° |
| C9 | C1 | C14 | 120.1° | 119.9° |
| C9 | C1 | H8 | 120.0° | 120.1° |
| C9 | C10 | C6 | 132.0° | 131.5° |
| C9 | C10 | C12 | 119.9° | 120.5° |
| C10 | C6 | C5 | 105.3° | 102.8° |
| C6 | C10 | C12 | 108.1° | 108.0° |
| C10 | C6 | H13 | 110.5° | 110.7° |
| C10 | C6 | H14 | 110.5° | 110.7° |
| C6 | C5 | C7 | 108.5° | 110.9° |
| C6 | C5 | N1 | 106.5° | 102.6° |
| C6 | C5 | H12 | 110.4° | 110.8° |
| C5 | C6 | H13 | 110.5° | 110.7° |
| C5 | C6 | H14 | 110.5° | 110.7° |
| C1 | C14 | C13 | 119.4° | 120.3° |
| C14 | C1 | H8 | 120.0° | 120.0° |
| C1 | C14 | H11 | 120.3° | 119.8° |
| C10 | C12 | C13 | 119.1° | 119.1° |
| C10 | C12 | N1 | 109.4° | 110.9° |
| C8 | N3 | C11 | 108.3° | 109.3° |
| N3 | C8 | C7 | 107.1° | 108.0° |
| N3 | C8 | H15 | 126.4° | 126.0° |
| N3 | C11 | N2 | 109.3° | 108.7° |
| N3 | C11 | H9 | 125.3° | 125.7° |
| C8 | C7 | N2 | 106.7° | 106.9° |
| C8 | C7 | C5 | 126.0° | 126.6° |
| C7 | C8 | H15 | 126.4° | 126.0° |
| C11 | N2 | C7 | 108.6° | 107.2° |
| N2 | C11 | H9 | 125.3° | 125.6° |
| C11 | N2 | H16 | 125.7° | 126.4° |
| N2 | C7 | C5 | 127.4° | 126.6° |
| C7 | N2 | H16 | 125.7° | 126.4° |
| C7 | C5 | N1 | 110.4° | 110.8° |
| C7 | C5 | H12 | 110.0° | 110.7° |
| C5 | N1 | C12 | 107.1° | 107.9° |
| C5 | N1 | C2 | 125.5° | 111.0° |
| N1 | C5 | H12 | 110.9° | 110.8° |
| C14 | C13 | C12 | 121.2° | 120.2° |
| C14 | C13 | H10 | 119.4° | 119.9° |
| C13 | C14 | H11 | 120.3° | 119.9° |
| C13 | C12 | N1 | 131.5° | 129.9° |
| C12 | C13 | H10 | 119.4° | 119.9° |
| C12 | N1 | C2 | 126.2° | 111.0° |
| N1 | C2 | C3 | 110.3° | 109.5° |
| N1 | C2 | C4 | 110.2° | 109.5° |
| N1 | C2 | H7 | 108.6° | 109.4° |
| C3 | C2 | C4 | 112.1° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C3 | C2 | H7 | 107.8° | 109.5° |
| C2 | C4 | H1 | 109.5° | 109.5° |
| C2 | C4 | H2 | 109.5° | 109.5° |
| C2 | C4 | H3 | 109.5° | 109.4° |
| C4 | C2 | H7 | 107.7° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.4° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C9 | C1 | C10 | 180.0° | 180.0° |
| F1 | C9 | C10 | C6 | 0.0° | 0.1° |
| F1 | C9 | C1 | C14 | 179.9° | 179.9° |
| F1 | C9 | C10 | C12 | 179.7° | 179.7° |
| F1 | C9 | C1 | H8 | 0.1° | 0.2° |
| C1 | C9 | C10 | C6 | 180.0° | 180.0° |
| C9 | C1 | C14 | H8 | 180.0° | 179.7° |
| C1 | C9 | C10 | C12 | 0.3° | 0.2° |
| C9 | C1 | C14 | C13 | 0.2° | 0.1° |
| C9 | C1 | C14 | H11 | 179.8° | 179.9° |
| C9 | C10 | C6 | C12 | 179.7° | 179.8° |
| C9 | C10 | C6 | C5 | 169.0° | 164.2° |
| C10 | C9 | C1 | C14 | 0.1° | 0.0° |
| C9 | C10 | C12 | C13 | 0.2° | 0.5° |
| C9 | C10 | C12 | N1 | 179.9° | 179.0° |
| C10 | C9 | C1 | H8 | 179.9° | 179.7° |
| C9 | C10 | C6 | H13 | 49.6° | 77.5° |
| C9 | C10 | C6 | H14 | 71.7° | 45.9° |
| C10 | C6 | C5 | H13 | 119.3° | 118.3° |
| C10 | C6 | C5 | H14 | 119.4° | 118.3° |
| C10 | C6 | C5 | C7 | 137.0° | 92.9° |
| C10 | C6 | C5 | N1 | 18.1° | 25.5° |
| C6 | C10 | C12 | C13 | 180.0° | 179.6° |
| C6 | C10 | C12 | N1 | 0.1° | 0.8° |
| C10 | C6 | C5 | H12 | 102.4° | 143.8° |
| C10 | C6 | H13 | H14 | 121.9° | 123.3° |
| C5 | C6 | C10 | C12 | 11.3° | 15.9° |
| C6 | C5 | C7 | C8 | 63.3° | 78.8° |
| C6 | C5 | C7 | N2 | 115.9° | 101.7° |
| C6 | C5 | C7 | N1 | 116.4° | 113.3° |
| C6 | C5 | C7 | H12 | 120.9° | 123.4° |
| C6 | C5 | N1 | H12 | 120.2° | 118.3° |
| C6 | C5 | N1 | C12 | 18.3° | 27.3° |
| C6 | C5 | N1 | C2 | 173.1° | 94.5° |
| C5 | C6 | H13 | H14 | 121.9° | 123.3° |
| C1 | C14 | C13 | H11 | 180.0° | 180.0° |
| C1 | C14 | C13 | C12 | 0.3° | 0.5° |
| C1 | C14 | C13 | H10 | 179.7° | 180.0° |
| C10 | C12 | N1 | C5 | 11.5° | 18.4° |
| C10 | C12 | C13 | C14 | 0.1° | 0.7° |
| C10 | C12 | C13 | N1 | 179.8° | 179.5° |
| C10 | C12 | N1 | C2 | 180.0° | 103.4° |
| C10 | C12 | C13 | H10 | 179.9° | 179.8° |
| C12 | C10 | C6 | H13 | 130.6° | 102.4° |
| C12 | C10 | C6 | H14 | 108.1° | 134.2° |
| N3 | C8 | C7 | H15 | 180.0° | 179.6° |
| C8 | N3 | C11 | N2 | 0.1° | 0.0° |
| N3 | C8 | C7 | N2 | 0.3° | 0.4° |
| N3 | C8 | C7 | C5 | 179.6° | 180.0° |
| C8 | N3 | C11 | H9 | 179.9° | 179.7° |
| C11 | N3 | C8 | C7 | 0.2° | 0.2° |
| N3 | C11 | N2 | H9 | 180.0° | 179.7° |
| N3 | C11 | N2 | C7 | 0.1° | 0.2° |
| C11 | N3 | C8 | H15 | 179.7° | 179.8° |
| N3 | C11 | N2 | H16 | 179.9° | 179.8° |
| C8 | C7 | N2 | C11 | 0.2° | 0.4° |
| C8 | C7 | N2 | C5 | 179.3° | 179.6° |
| C8 | C7 | C5 | N1 | 53.0° | 34.5° |
| C8 | C7 | C5 | H12 | 175.8° | 157.8° |
| C8 | C7 | N2 | H16 | 179.8° | 179.6° |
| C11 | N2 | C7 | H16 | 180.0° | 180.0° |
| C11 | N2 | C7 | C5 | 179.5° | 180.0° |
| N2 | C7 | C5 | N1 | 127.8° | 145.0° |
| C7 | N2 | C11 | H9 | 179.9° | 180.0° |
| N2 | C7 | C5 | H12 | 5.0° | 21.7° |
| N2 | C7 | C8 | H15 | 179.7° | 180.0° |
| C7 | C5 | N1 | H12 | 122.2° | 123.2° |
| C7 | C5 | N1 | C12 | 135.8° | 91.2° |
| C7 | C5 | N1 | C2 | 55.5° | 147.0° |
| C7 | C5 | C6 | H13 | 103.7° | 148.9° |
| C7 | C5 | C6 | H14 | 17.6° | 25.4° |
| C5 | C7 | C8 | H15 | 0.4° | 0.4° |
| C5 | C7 | N2 | H16 | 0.5° | 0.1° |
| C5 | N1 | C12 | C13 | 168.4° | 162.0° |
| C5 | N1 | C12 | C2 | 168.5° | 121.8° |
| C5 | N1 | C2 | C3 | 125.9° | 176.5° |
| C5 | N1 | C2 | C4 | 109.8° | 63.5° |
| C5 | N1 | C2 | H7 | 8.0° | 56.5° |
| N1 | C5 | C6 | H13 | 137.4° | 92.8° |
| N1 | C5 | C6 | H14 | 101.3° | 143.8° |
| C14 | C13 | C12 | H10 | 180.0° | 179.5° |
| C14 | C13 | C12 | N1 | 179.8° | 178.8° |
| C13 | C14 | C1 | H8 | 179.8° | 179.9° |
| C13 | C12 | N1 | C2 | 0.1° | 76.1° |
| C12 | C13 | C14 | H11 | 179.7° | 179.5° |
| C12 | N1 | C2 | C3 | 67.6° | 56.5° |
| C12 | N1 | C2 | C4 | 56.7° | 176.5° |
| C12 | N1 | C2 | H7 | 174.5° | 63.5° |
| N1 | C12 | C13 | H10 | 0.2° | 0.7° |
| C12 | N1 | C5 | H12 | 101.9° | 145.6° |
| N1 | C2 | C3 | C4 | 123.2° | 120.0° |
| N1 | C2 | C3 | H7 | 118.4° | 120.0° |
| N1 | C2 | C4 | H7 | 118.4° | 120.0° |
| N1 | C2 | C4 | H1 | 180.0° | 173.4° |
| N1 | C2 | C4 | H2 | 60.0° | 66.5° |
| N1 | C2 | C4 | H3 | 60.0° | 53.5° |
| N1 | C2 | C3 | H4 | 180.0° | 60.0° |
| N1 | C2 | C3 | H5 | 60.0° | 60.0° |
| N1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C2 | N1 | C5 | H12 | 66.7° | 23.8° |
| C3 | C2 | C4 | H7 | 118.4° | 120.0° |
| C3 | C2 | C4 | H1 | 56.8° | 53.4° |
| C3 | C2 | C4 | H2 | 63.2° | 173.5° |
| C3 | C2 | C4 | H3 | 176.8° | 66.5° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C4 | H1 | H2 | 120.0° | 120.0° |
| C2 | C4 | H1 | H3 | 120.0° | 120.0° |
| C2 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | C2 | C3 | H4 | 56.8° | 60.0° |
| C4 | C2 | C3 | H5 | 176.8° | 180.0° |
| C4 | C2 | C3 | H6 | 63.2° | 60.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H1 | C4 | C2 | H7 | 61.6° | 66.6° |
| H2 | C4 | C2 | H7 | 178.4° | 53.5° |
| H3 | C4 | C2 | H7 | 58.4° | 173.5° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H4 | C3 | C2 | H7 | 61.6° | 180.0° |
| H5 | C3 | C2 | H7 | 58.4° | 60.0° |
| H6 | C3 | C2 | H7 | 178.4° | 60.0° |
| H8 | C1 | C14 | H11 | 0.2° | 0.2° |
| H9 | C11 | N2 | H16 | 0.0° | 0.0° |
| H10 | C13 | C14 | H11 | 0.3° | 0.0° |
| H12 | C5 | C6 | H13 | 16.9° | 25.5° |
| H12 | C5 | C6 | H14 | 138.2° | 97.9° |
