E3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C16 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C17 | N3 | sing | 1.36Å | 1.38Å | Aromatic |
| N2 | C15 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C15 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C2 | sing | 1.39Å | 1.42Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.37Å | Aromatic |
| F | C | sing | 1.35Å | 1.34Å | |
| C15 | C14 | sing | 1.47Å | 1.45Å | |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C14 | O | doub | 1.22Å | 1.23Å | |
| C14 | N1 | sing | 1.35Å | 1.39Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.41Å | |
| C10 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C11 | sing | 1.46Å | 1.47Å | |
| C6 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C9 | N | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C13 | sing | 1.53Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| N | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | N2 | 111.9° | 108.4° |
| C16 | C17 | N3 | 104.4° | 107.0° |
| C16 | C17 | H1 | 127.8° | 126.5° |
| C17 | C16 | H2 | 124.1° | 125.8° |
| C16 | N2 | C15 | 105.9° | 109.2° |
| N2 | C16 | H2 | 124.1° | 125.8° |
| C17 | N3 | C15 | 108.1° | 107.1° |
| C17 | N3 | C2 | 130.9° | 132.9° |
| N3 | C17 | H1 | 127.8° | 126.5° |
| N2 | C15 | N3 | 109.7° | 108.2° |
| N2 | C15 | C14 | 130.6° | 132.6° |
| C15 | N3 | C2 | 121.1° | 120.0° |
| N3 | C15 | C14 | 119.7° | 119.3° |
| N3 | C2 | C1 | 121.2° | 119.8° |
| N3 | C2 | C3 | 119.5° | 120.2° |
| C2 | C1 | C | 120.0° | 120.2° |
| C1 | C2 | C3 | 119.3° | 120.0° |
| C2 | C1 | H3 | 120.0° | 119.9° |
| C1 | C | F | 119.1° | 120.0° |
| C1 | C | C5 | 121.8° | 120.0° |
| C | C1 | H3 | 120.0° | 119.9° |
| F | C | C5 | 119.0° | 120.0° |
| C15 | C14 | O | 122.8° | 120.2° |
| C15 | C14 | N1 | 119.7° | 119.6° |
| C2 | C3 | C4 | 119.0° | 119.8° |
| C2 | C3 | N1 | 119.7° | 120.5° |
| C | C5 | C4 | 118.8° | 120.0° |
| C | C5 | C6 | 121.7° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C5 | C4 | C3 | 121.1° | 120.0° |
| C5 | C4 | H9 | 119.4° | 120.0° |
| C5 | C6 | C10 | 121.2° | 120.9° |
| C5 | C6 | C7 | 122.6° | 120.9° |
| O | C14 | N1 | 117.5° | 120.2° |
| C14 | N1 | C3 | 120.3° | 120.4° |
| C14 | N1 | C11 | 119.5° | 119.8° |
| C4 | C3 | N1 | 121.3° | 119.6° |
| C3 | C4 | H9 | 119.5° | 120.0° |
| C3 | N1 | C11 | 120.2° | 119.8° |
| C6 | C10 | C9 | 119.9° | 119.0° |
| C10 | C6 | C7 | 116.2° | 118.2° |
| C6 | C10 | H10 | 120.1° | 120.5° |
| C10 | C9 | N | 123.9° | 120.9° |
| C9 | C10 | H10 | 120.1° | 120.5° |
| C10 | C9 | H11 | 118.0° | 119.6° |
| N1 | C11 | C13 | 118.0° | 117.5° |
| N1 | C11 | C12 | 118.7° | 117.5° |
| N1 | C11 | H4 | 116.4° | 115.6° |
| C6 | C7 | C8 | 119.7° | 119.0° |
| C6 | C7 | H13 | 120.1° | 120.5° |
| C9 | N | C8 | 116.2° | 122.0° |
| N | C9 | H11 | 118.1° | 119.5° |
| C7 | C8 | N | 124.0° | 120.9° |
| C7 | C8 | H12 | 118.0° | 119.6° |
| C8 | C7 | H13 | 120.2° | 120.4° |
| C13 | C11 | C12 | 60.0° | 60.0° |
| C11 | C13 | C12 | 60.0° | 60.0° |
| C13 | C11 | H4 | 115.9° | 117.5° |
| C11 | C13 | H5 | 120.0° | 117.5° |
| C11 | C13 | H6 | 120.0° | 117.5° |
| C11 | C12 | C13 | 60.0° | 60.0° |
| C12 | C11 | H4 | 116.0° | 117.5° |
| C11 | C12 | H7 | 120.0° | 117.5° |
| C11 | C12 | H8 | 120.0° | 117.5° |
| N | C8 | H12 | 118.0° | 119.5° |
| C12 | C13 | H5 | 120.0° | 117.5° |
| C12 | C13 | H6 | 120.0° | 117.5° |
| C13 | C12 | H7 | 120.0° | 117.5° |
| C13 | C12 | H8 | 120.0° | 117.6° |
| H5 | C13 | H6 | 109.5° | 115.5° |
| H7 | C12 | H8 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | N2 | H2 | 180.0° | 179.9° |
| C16 | C17 | N3 | H1 | 180.0° | 180.0° |
| C17 | C16 | N2 | C15 | 0.1° | 0.0° |
| C16 | C17 | N3 | C15 | 0.3° | 0.0° |
| C16 | C17 | N3 | C2 | 179.3° | 180.0° |
| N2 | C16 | C17 | N3 | 0.1° | 0.0° |
| C16 | N2 | C15 | N3 | 0.3° | 0.0° |
| C16 | N2 | C15 | C14 | 180.0° | 180.0° |
| N2 | C16 | C17 | H1 | 179.9° | 180.0° |
| C17 | N3 | C15 | N2 | 0.4° | 0.0° |
| C17 | N3 | C15 | C2 | 179.2° | 180.0° |
| C17 | N3 | C2 | C1 | 0.1° | 0.0° |
| C17 | N3 | C15 | C14 | 179.9° | 180.0° |
| C17 | N3 | C2 | C3 | 179.3° | 180.0° |
| N3 | C17 | C16 | H2 | 179.9° | 180.0° |
| N2 | C15 | N3 | C14 | 179.7° | 180.0° |
| N2 | C15 | N3 | C2 | 179.5° | 180.0° |
| N2 | C15 | C14 | O | 0.1° | 0.1° |
| N2 | C15 | C14 | N1 | 179.8° | 179.7° |
| C15 | N2 | C16 | H2 | 179.9° | 180.0° |
| C15 | N3 | C2 | C1 | 178.9° | 180.0° |
| C15 | N3 | C2 | C3 | 0.4° | 0.0° |
| N3 | C15 | C14 | O | 179.7° | 180.0° |
| N3 | C15 | C14 | N1 | 0.1° | 0.3° |
| C15 | N3 | C17 | H1 | 179.8° | 180.0° |
| N3 | C2 | C1 | C3 | 179.2° | 180.0° |
| N3 | C2 | C1 | C | 178.0° | 180.0° |
| C2 | N3 | C15 | C14 | 0.7° | 0.0° |
| N3 | C2 | C3 | C4 | 179.8° | 180.0° |
| N3 | C2 | C3 | N1 | 0.6° | 0.3° |
| C2 | N3 | C17 | H1 | 0.7° | 0.0° |
| N3 | C2 | C1 | H3 | 2.1° | 0.0° |
| C2 | C1 | C | H3 | 180.0° | 180.0° |
| C2 | C1 | C | F | 179.2° | 180.0° |
| C2 | C1 | C | C5 | 2.3° | 0.1° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | N1 | 179.9° | 179.7° |
| C1 | C | F | C5 | 177.0° | 179.9° |
| C | C1 | C2 | C3 | 1.3° | 0.0° |
| C1 | C | C5 | C4 | 1.4° | 0.1° |
| C1 | C | C5 | C6 | 179.9° | 180.0° |
| F | C | C5 | C4 | 178.3° | 180.0° |
| F | C | C5 | C6 | 3.2° | 0.1° |
| F | C | C1 | H3 | 0.8° | 0.0° |
| C15 | C14 | O | N1 | 179.8° | 179.7° |
| C15 | C14 | N1 | C3 | 0.9° | 0.6° |
| C15 | C14 | N1 | C11 | 179.0° | 179.7° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C2 | C3 | N1 | C14 | 1.3° | 0.6° |
| C2 | C3 | C4 | N1 | 179.5° | 179.7° |
| C2 | C3 | N1 | C11 | 178.6° | 179.7° |
| C3 | C2 | C1 | H3 | 178.7° | 180.0° |
| C2 | C3 | C4 | H9 | 178.6° | 180.0° |
| C | C5 | C4 | C6 | 178.5° | 179.9° |
| C | C5 | C4 | C3 | 0.5° | 0.1° |
| C | C5 | C6 | C10 | 43.4° | 130.2° |
| C | C5 | C6 | C7 | 139.1° | 50.1° |
| C5 | C | C1 | H3 | 177.7° | 179.9° |
| C | C5 | C4 | H9 | 179.5° | 180.0° |
| C5 | C4 | C3 | H9 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 179.0° | 179.7° |
| C4 | C5 | C6 | C10 | 135.1° | 49.7° |
| C4 | C5 | C6 | C7 | 42.4° | 130.0° |
| C6 | C5 | C4 | C3 | 178.1° | 180.0° |
| C5 | C6 | C10 | C7 | 177.6° | 179.7° |
| C5 | C6 | C10 | C9 | 178.4° | 179.9° |
| C5 | C6 | C7 | C8 | 179.3° | 179.8° |
| C6 | C5 | C4 | H9 | 1.9° | 0.1° |
| C5 | C6 | C10 | H10 | 1.5° | 0.0° |
| C5 | C6 | C7 | H13 | 0.7° | 0.0° |
| O | C14 | N1 | C3 | 179.3° | 179.7° |
| O | C14 | N1 | C11 | 0.8° | 0.0° |
| C14 | N1 | C3 | C4 | 179.2° | 179.7° |
| C14 | N1 | C3 | C11 | 179.9° | 179.7° |
| C14 | N1 | C11 | C13 | 52.8° | 115.5° |
| C14 | N1 | C11 | C12 | 122.1° | 46.9° |
| C14 | N1 | C11 | H4 | 92.0° | 98.8° |
| C4 | C3 | N1 | C11 | 0.9° | 0.0° |
| C3 | N1 | C11 | C13 | 127.1° | 64.8° |
| C3 | N1 | C11 | C12 | 57.8° | 133.5° |
| C3 | N1 | C11 | H4 | 88.1° | 80.9° |
| N1 | C3 | C4 | H9 | 1.0° | 0.3° |
| C6 | C10 | C9 | H10 | 180.0° | 179.9° |
| C6 | C10 | C9 | N | 1.7° | 0.0° |
| C10 | C6 | C7 | C8 | 3.1° | 0.5° |
| C6 | C10 | C9 | H11 | 178.4° | 180.0° |
| C10 | C6 | C7 | H13 | 176.9° | 179.8° |
| C9 | C10 | C6 | C7 | 0.8° | 0.2° |
| C10 | C9 | N | H11 | 180.0° | 180.0° |
| C10 | C9 | N | C8 | 1.7° | 0.0° |
| N1 | C11 | C13 | C12 | 108.8° | 107.5° |
| N1 | C11 | C13 | H4 | 144.9° | 145.1° |
| N1 | C11 | C12 | H4 | 146.1° | 145.0° |
| N1 | C11 | C13 | H5 | 141.8° | 145.0° |
| N1 | C11 | C13 | H6 | 0.7° | 0.0° |
| N1 | C11 | C12 | H7 | 1.9° | 0.0° |
| N1 | C11 | C12 | H8 | 142.9° | 144.9° |
| C6 | C7 | C8 | H13 | 180.0° | 179.8° |
| C6 | C7 | C8 | N | 3.3° | 0.5° |
| C7 | C6 | C10 | H10 | 179.1° | 179.7° |
| C6 | C7 | C8 | H12 | 176.7° | 179.8° |
| C9 | N | C8 | C7 | 0.8° | 0.3° |
| N | C9 | C10 | H10 | 178.4° | 180.0° |
| C9 | N | C8 | H12 | 179.2° | 180.0° |
| C7 | C8 | N | H12 | 180.0° | 179.7° |
| C13 | C11 | C12 | H4 | 106.3° | 107.5° |
| C11 | C13 | C12 | H5 | 109.5° | 107.5° |
| C11 | C13 | C12 | H6 | 109.5° | 107.5° |
| C11 | C13 | H5 | H6 | 144.8° | 145.7° |
| C13 | C11 | C12 | H7 | 109.4° | 107.5° |
| C13 | C11 | C12 | H8 | 109.5° | 107.5° |
| C11 | C12 | H7 | H8 | 144.8° | 145.7° |
| C8 | N | C9 | H11 | 178.3° | 180.0° |
| N | C8 | C7 | H13 | 176.7° | 179.7° |
| C12 | C13 | H5 | H6 | 144.7° | 145.6° |
| C13 | C12 | H7 | H8 | 144.7° | 145.7° |
| H1 | C17 | C16 | H2 | 0.1° | 0.0° |
| H4 | C11 | C13 | H5 | 3.1° | 0.0° |
| H4 | C11 | C13 | H6 | 144.2° | 145.0° |
| H4 | C11 | C12 | H7 | 144.2° | 145.0° |
| H4 | C11 | C12 | H8 | 3.2° | 0.1° |
| H5 | C13 | C12 | H7 | 141.0° | 145.0° |
| H5 | C13 | C12 | H8 | 0.0° | 0.1° |
| H6 | C13 | C12 | H7 | 0.0° | 0.1° |
| H6 | C13 | C12 | H8 | 141.0° | 145.0° |
| H10 | C10 | C9 | H11 | 1.6° | 0.1° |
| H12 | C8 | C7 | H13 | 3.3° | 0.0° |
