8EI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.31Å | 1.36Å | Aromatic |
| C1 | N | sing | 1.34Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.37Å | Aromatic |
| N | C | sing | 1.47Å | 1.48Å | |
| N | N5 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
| C3 | O | sing | 1.45Å | 1.42Å | |
| O | C4 | sing | 1.35Å | 1.46Å | |
| C4 | N2 | sing | 1.35Å | 1.32Å | |
| C4 | O1 | doub | 1.22Å | 1.22Å | |
| N2 | C5 | sing | 1.47Å | 1.45Å | |
| C5 | C6 | sing | 1.54Å | 1.56Å | |
| C5 | C9 | sing | 1.51Å | 1.45Å | |
| C6 | C7 | sing | 1.54Å | 1.55Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C12 | doub | 1.38Å | 1.47Å | Aromatic |
| C10 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| O2 | C13 | doub | 1.22Å | 1.22Å | |
| N3 | C12 | sing | 1.38Å | 1.36Å | Aromatic |
| N3 | C11 | sing | 1.46Å | 1.48Å | |
| C12 | C13 | sing | 1.47Å | 1.49Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | N4 | sing | 1.35Å | 1.33Å | |
| C14 | N4 | sing | 1.40Å | 1.35Å | |
| C14 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | F | sing | 1.35Å | 1.33Å | |
| C17 | C18 | doub | 1.39Å | 1.47Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | CL | sing | 1.74Å | 1.79Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N | 105.9° | 108.1° |
| C1 | N1 | C2 | 109.6° | 109.8° |
| N1 | C1 | H6 | 127.0° | 125.9° |
| C1 | N | C | 134.7° | 126.8° |
| C1 | N | N5 | 111.0° | 106.3° |
| N | C1 | H6 | 127.1° | 126.0° |
| N1 | C2 | C3 | 127.1° | 125.6° |
| N1 | C2 | N5 | 108.7° | 108.9° |
| C | N | N5 | 114.3° | 126.9° |
| N | C | H3 | 109.5° | 109.5° |
| N | C | H4 | 109.4° | 109.5° |
| N | C | H5 | 109.5° | 109.5° |
| N | N5 | C2 | 104.9° | 106.8° |
| C3 | C2 | N5 | 124.3° | 125.5° |
| C2 | C3 | O | 106.1° | 109.4° |
| C2 | C3 | H1 | 110.3° | 109.5° |
| C2 | C3 | H2 | 110.3° | 109.5° |
| C3 | O | C4 | 123.5° | 117.0° |
| O | C3 | H1 | 110.3° | 109.4° |
| O | C3 | H2 | 110.3° | 109.4° |
| O | C4 | N2 | 116.5° | 120.0° |
| O | C4 | O1 | 119.8° | 120.0° |
| N2 | C4 | O1 | 121.9° | 120.0° |
| C4 | N2 | C5 | 117.8° | 120.0° |
| C4 | N2 | H7 | 121.1° | 120.0° |
| N2 | C5 | C6 | 106.6° | 110.3° |
| N2 | C5 | C9 | 113.3° | 110.3° |
| C5 | N2 | H7 | 121.1° | 120.0° |
| N2 | C5 | H8 | 113.1° | 110.3° |
| C6 | C5 | C9 | 98.3° | 105.2° |
| C5 | C6 | C7 | 112.9° | 102.7° |
| C6 | C5 | H8 | 111.4° | 110.3° |
| C5 | C6 | H9 | 108.6° | 110.8° |
| C5 | C6 | H10 | 108.6° | 110.8° |
| C5 | C9 | C8 | 116.0° | 109.5° |
| C5 | C9 | C10 | 132.5° | 142.8° |
| C9 | C5 | H8 | 113.0° | 110.4° |
| C6 | C7 | C8 | 99.4° | 105.2° |
| C7 | C6 | H9 | 108.6° | 110.7° |
| C7 | C6 | H10 | 108.6° | 110.8° |
| C6 | C7 | H11 | 111.9° | 110.3° |
| C6 | C7 | H12 | 111.9° | 110.3° |
| C7 | C8 | C9 | 111.6° | 109.6° |
| C7 | C8 | C12 | 144.8° | 143.2° |
| C8 | C7 | H11 | 111.9° | 110.3° |
| C8 | C7 | H12 | 111.9° | 110.3° |
| C8 | C9 | C10 | 111.5° | 107.7° |
| C9 | C8 | C12 | 103.5° | 107.2° |
| C9 | C10 | N3 | 106.4° | 108.9° |
| C9 | C10 | H13 | 126.8° | 125.5° |
| C8 | C12 | N3 | 106.8° | 107.6° |
| C8 | C12 | C13 | 119.8° | 126.2° |
| C10 | N3 | C12 | 111.9° | 108.6° |
| C10 | N3 | C11 | 124.0° | 125.6° |
| N3 | C10 | H13 | 126.8° | 125.6° |
| O2 | C13 | C12 | 117.9° | 120.0° |
| O2 | C13 | N4 | 122.2° | 120.0° |
| C12 | N3 | C11 | 124.1° | 125.7° |
| N3 | C12 | C13 | 133.2° | 126.2° |
| N3 | C11 | H14 | 109.5° | 109.5° |
| N3 | C11 | H15 | 109.5° | 109.5° |
| N3 | C11 | H16 | 109.5° | 109.5° |
| C12 | C13 | N4 | 118.9° | 120.0° |
| C16 | C15 | C14 | 121.3° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.1° |
| C16 | C15 | H19 | 119.4° | 120.0° |
| C15 | C16 | H20 | 120.2° | 120.0° |
| C15 | C14 | N4 | 123.3° | 120.0° |
| C15 | C14 | C19 | 120.3° | 119.9° |
| C14 | C15 | H19 | 119.3° | 120.0° |
| C16 | C17 | F | 120.2° | 120.0° |
| C16 | C17 | C18 | 119.0° | 120.1° |
| C17 | C16 | H20 | 120.2° | 120.0° |
| C13 | N4 | C14 | 122.5° | 120.0° |
| C13 | N4 | H17 | 118.7° | 120.0° |
| N4 | C14 | C19 | 116.4° | 120.0° |
| C14 | N4 | H17 | 118.8° | 120.0° |
| C14 | C19 | C18 | 120.3° | 119.9° |
| C14 | C19 | H18 | 119.8° | 120.0° |
| F | C17 | C18 | 120.8° | 120.0° |
| C17 | C18 | C19 | 119.3° | 120.0° |
| C17 | C18 | CL | 121.4° | 120.0° |
| C19 | C18 | CL | 119.3° | 120.0° |
| C18 | C19 | H18 | 119.8° | 120.1° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H5 | 109.4° | 109.5° |
| H4 | C | H5 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.4° | 110.8° |
| H11 | C7 | H12 | 109.5° | 110.3° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H14 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N | H6 | 180.0° | 179.6° |
| N1 | C1 | N | C | 179.1° | 179.7° |
| N1 | C1 | N | N5 | 0.9° | 0.3° |
| C1 | N1 | C2 | C3 | 179.8° | 179.9° |
| C1 | N1 | C2 | N5 | 1.0° | 0.4° |
| N | C1 | N1 | C2 | 1.2° | 0.4° |
| C1 | N | C | N5 | 180.0° | 180.0° |
| C1 | N | N5 | C2 | 0.3° | 0.0° |
| C1 | N | C | H3 | 180.0° | 90.0° |
| C1 | N | C | H4 | 60.0° | 30.0° |
| C1 | N | C | H5 | 60.0° | 150.0° |
| N1 | C2 | N5 | N | 0.5° | 0.2° |
| N1 | C2 | C3 | N5 | 179.0° | 179.7° |
| N1 | C2 | C3 | O | 150.5° | 90.3° |
| N1 | C2 | C3 | H1 | 31.0° | 149.7° |
| N1 | C2 | C3 | H2 | 90.0° | 29.6° |
| C2 | N1 | C1 | H6 | 178.8° | 180.0° |
| C | N | N5 | C2 | 179.7° | 180.0° |
| N | C | H3 | H4 | 120.0° | 120.0° |
| N | C | H3 | H5 | 120.0° | 120.0° |
| N | C | H4 | H5 | 120.0° | 120.0° |
| C | N | C1 | H6 | 0.9° | 0.1° |
| N | N5 | C2 | C3 | 179.7° | 179.9° |
| N5 | N | C | H3 | 0.0° | 90.0° |
| N5 | N | C | H4 | 120.0° | 150.0° |
| N5 | N | C | H5 | 120.0° | 30.0° |
| N5 | N | C1 | H6 | 179.1° | 179.9° |
| C2 | C3 | O | H1 | 119.5° | 120.0° |
| C2 | C3 | O | H2 | 119.5° | 120.0° |
| C2 | C3 | O | C4 | 83.8° | 180.0° |
| C2 | C3 | H1 | H2 | 121.6° | 120.1° |
| N5 | C2 | C3 | O | 28.5° | 90.0° |
| N5 | C2 | C3 | H1 | 148.0° | 30.0° |
| N5 | C2 | C3 | H2 | 91.0° | 150.0° |
| C3 | O | C4 | N2 | 79.2° | 180.0° |
| C3 | O | C4 | O1 | 115.5° | 0.2° |
| O | C3 | H1 | H2 | 121.5° | 120.0° |
| O | C4 | N2 | O1 | 165.0° | 179.8° |
| O | C4 | N2 | C5 | 132.7° | 179.7° |
| C4 | O | C3 | H1 | 156.7° | 60.1° |
| C4 | O | C3 | H2 | 35.7° | 60.0° |
| O | C4 | N2 | H7 | 47.3° | 0.2° |
| C4 | N2 | C5 | H7 | 180.0° | 179.9° |
| C4 | N2 | C5 | C6 | 89.8° | 86.5° |
| C4 | N2 | C5 | C9 | 163.1° | 157.7° |
| C4 | N2 | C5 | H8 | 32.9° | 35.5° |
| O1 | C4 | N2 | C5 | 32.3° | 0.1° |
| O1 | C4 | N2 | H7 | 147.7° | 180.0° |
| N2 | C5 | C6 | C9 | 117.5° | 118.9° |
| N2 | C5 | C6 | H8 | 123.8° | 122.1° |
| N2 | C5 | C9 | H8 | 130.3° | 122.1° |
| N2 | C5 | C6 | C7 | 104.2° | 92.5° |
| N2 | C5 | C9 | C8 | 103.8° | 101.7° |
| N2 | C5 | C9 | C10 | 76.0° | 78.2° |
| N2 | C5 | C6 | H9 | 135.3° | 149.3° |
| N2 | C5 | C6 | H10 | 16.3° | 25.9° |
| C6 | C5 | C9 | H8 | 117.5° | 119.0° |
| C5 | C6 | C7 | H9 | 120.5° | 118.3° |
| C5 | C6 | C7 | H10 | 120.5° | 118.4° |
| C5 | C6 | C7 | C8 | 13.0° | 26.4° |
| C6 | C5 | C9 | C8 | 8.4° | 17.2° |
| C6 | C5 | C9 | C10 | 171.8° | 162.9° |
| C6 | C5 | N2 | H7 | 90.1° | 93.6° |
| C5 | C6 | H9 | H10 | 118.4° | 123.4° |
| C5 | C6 | C7 | H11 | 131.3° | 145.4° |
| C5 | C6 | C7 | H12 | 105.3° | 92.5° |
| C9 | C5 | C6 | C7 | 13.2° | 26.4° |
| C5 | C9 | C8 | C7 | 0.7° | 0.0° |
| C5 | C9 | C8 | C10 | 179.8° | 180.0° |
| C5 | C9 | C8 | C12 | 178.8° | 180.0° |
| C5 | C9 | C10 | N3 | 179.9° | 180.0° |
| C9 | C5 | N2 | H7 | 16.9° | 22.2° |
| C9 | C5 | C6 | H9 | 107.3° | 91.8° |
| C9 | C5 | C6 | H10 | 133.8° | 144.8° |
| C5 | C9 | C10 | H13 | 0.1° | 0.1° |
| C6 | C7 | C8 | H11 | 118.3° | 119.0° |
| C6 | C7 | C8 | H12 | 118.3° | 119.0° |
| C6 | C7 | C8 | C9 | 7.4° | 17.2° |
| C6 | C7 | C8 | C12 | 169.3° | 162.9° |
| C7 | C6 | C5 | H8 | 132.0° | 145.5° |
| C7 | C6 | H9 | H10 | 118.4° | 123.3° |
| C6 | C7 | H11 | H12 | 124.7° | 122.1° |
| C7 | C8 | C9 | C12 | 178.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.5° | 179.9° |
| C7 | C8 | C12 | N3 | 178.8° | 179.9° |
| C7 | C8 | C12 | C13 | 5.7° | 0.0° |
| C8 | C7 | C6 | H9 | 107.5° | 91.8° |
| C8 | C7 | C6 | H10 | 133.5° | 144.8° |
| C8 | C7 | H11 | H12 | 124.7° | 122.1° |
| C8 | C9 | C10 | N3 | 0.4° | 0.0° |
| C9 | C8 | C12 | N3 | 1.9° | 0.0° |
| C9 | C8 | C12 | C13 | 177.4° | 180.0° |
| C8 | C9 | C5 | H8 | 125.9° | 136.1° |
| C9 | C8 | C7 | H11 | 125.7° | 136.1° |
| C9 | C8 | C7 | H12 | 110.9° | 101.8° |
| C8 | C9 | C10 | H13 | 179.7° | 179.9° |
| C10 | C9 | C8 | C12 | 1.4° | 0.0° |
| C9 | C10 | N3 | H13 | 180.0° | 179.9° |
| C9 | C10 | N3 | C12 | 1.0° | 0.0° |
| C9 | C10 | N3 | C11 | 179.3° | 180.0° |
| C10 | C9 | C5 | H8 | 54.3° | 43.9° |
| C8 | C12 | N3 | C10 | 1.9° | 0.0° |
| C8 | C12 | C13 | O2 | 113.2° | 86.6° |
| C8 | C12 | N3 | C13 | 174.6° | 180.0° |
| C8 | C12 | N3 | C11 | 179.8° | 180.0° |
| C8 | C12 | C13 | N4 | 56.2° | 93.3° |
| C12 | C8 | C7 | H11 | 51.0° | 43.9° |
| C12 | C8 | C7 | H12 | 72.4° | 78.2° |
| C10 | N3 | C12 | C11 | 178.3° | 180.0° |
| C10 | N3 | C12 | C13 | 176.5° | 180.0° |
| C10 | N3 | C11 | H14 | 180.0° | 95.3° |
| C10 | N3 | C11 | H15 | 60.0° | 144.7° |
| C10 | N3 | C11 | H16 | 60.0° | 24.7° |
| O2 | C13 | C12 | N3 | 60.9° | 93.3° |
| O2 | C13 | C12 | N4 | 169.4° | 180.0° |
| O2 | C13 | N4 | C14 | 17.7° | 5.0° |
| O2 | C13 | N4 | H17 | 162.4° | 175.0° |
| N3 | C12 | C13 | N4 | 129.8° | 86.7° |
| C12 | N3 | C10 | H13 | 179.0° | 179.9° |
| C12 | N3 | C11 | H14 | 1.9° | 84.7° |
| C12 | N3 | C11 | H15 | 121.9° | 35.3° |
| C12 | N3 | C11 | H16 | 118.2° | 155.3° |
| C11 | N3 | C12 | C13 | 5.2° | 0.1° |
| C11 | N3 | C10 | H13 | 0.6° | 0.1° |
| N3 | C11 | H14 | H15 | 120.0° | 120.0° |
| N3 | C11 | H14 | H16 | 120.0° | 120.1° |
| N3 | C11 | H15 | H16 | 120.0° | 120.0° |
| C12 | C13 | N4 | C14 | 151.2° | 175.0° |
| C12 | C13 | N4 | H17 | 28.8° | 5.0° |
| C16 | C15 | C14 | H19 | 180.0° | 180.0° |
| C15 | C16 | C17 | H20 | 180.0° | 180.0° |
| C16 | C15 | C14 | N4 | 176.1° | 180.0° |
| C16 | C15 | C14 | C19 | 1.4° | 0.3° |
| C15 | C16 | C17 | F | 179.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.7° | 0.2° |
| C14 | C15 | C16 | C17 | 1.4° | 0.0° |
| C15 | C14 | N4 | C13 | 3.7° | 35.8° |
| C15 | C14 | N4 | C19 | 177.6° | 179.7° |
| C15 | C14 | C19 | C18 | 0.6° | 0.3° |
| C15 | C14 | N4 | H17 | 176.3° | 144.2° |
| C15 | C14 | C19 | H18 | 179.3° | 179.7° |
| C14 | C15 | C16 | H20 | 178.6° | 180.0° |
| C16 | C17 | F | C18 | 178.3° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.2° |
| C16 | C17 | C18 | CL | 179.5° | 179.7° |
| C17 | C16 | C15 | H19 | 178.6° | 180.0° |
| C13 | N4 | C14 | H17 | 180.0° | 180.0° |
| C13 | N4 | C14 | C19 | 173.9° | 144.5° |
| N4 | C14 | C19 | C18 | 177.0° | 180.0° |
| N4 | C14 | C19 | H18 | 3.0° | 0.0° |
| N4 | C14 | C15 | H19 | 3.9° | 0.0° |
| C14 | C19 | C18 | C17 | 0.1° | 0.1° |
| C14 | C19 | C18 | H18 | 180.0° | 180.0° |
| C14 | C19 | C18 | CL | 179.5° | 180.0° |
| C19 | C14 | N4 | H17 | 6.1° | 35.5° |
| C19 | C14 | C15 | H19 | 178.6° | 179.7° |
| F | C17 | C18 | C19 | 178.3° | 180.0° |
| F | C17 | C18 | CL | 2.1° | 0.1° |
| F | C17 | C16 | H20 | 1.0° | 0.1° |
| C17 | C18 | C19 | CL | 179.6° | 179.9° |
| C17 | C18 | C19 | H18 | 179.9° | 180.0° |
| C18 | C17 | C16 | H20 | 179.3° | 179.8° |
| CL | C18 | C19 | H18 | 0.5° | 0.1° |
| H3 | C | H4 | H5 | 120.0° | 120.0° |
| H7 | N2 | C5 | H8 | 147.1° | 144.4° |
| H8 | C5 | C6 | H9 | 11.5° | 27.2° |
| H8 | C5 | C6 | H10 | 107.5° | 96.2° |
| H9 | C6 | C7 | H11 | 10.8° | 27.1° |
| H9 | C6 | C7 | H12 | 134.2° | 149.2° |
| H10 | C6 | C7 | H11 | 108.2° | 96.3° |
| H10 | C6 | C7 | H12 | 15.2° | 25.9° |
| H14 | C11 | H15 | H16 | 120.0° | 120.0° |
| H19 | C15 | C16 | H20 | 1.4° | 0.0° |
