60X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | O | sing | 1.43Å | 1.43Å | |
| F1 | C15 | sing | 1.35Å | 1.36Å | |
| O | C3 | sing | 1.36Å | 1.35Å | |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| F2 | C17 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| C3 | C | sing | 1.40Å | 1.39Å | Aromatic |
| F | C | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N2 | sing | 1.48Å | 1.46Å | |
| C5 | C6 | sing | 1.55Å | 1.54Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C6 | sing | 1.51Å | 1.53Å | |
| C2 | N2 | sing | 1.39Å | 1.36Å | |
| C2 | N | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | N | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | C18 | sing | 1.51Å | 1.50Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| C6 | C10 | sing | 1.54Å | 1.55Å | |
| C6 | N3 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C10 | C9 | sing | 1.49Å | 1.52Å | |
| N3 | C7 | sing | 1.37Å | 1.35Å | |
| C9 | O1 | doub | 1.21Å | 1.21Å | |
| C9 | N5 | sing | 1.34Å | 1.38Å | |
| C7 | N5 | sing | 1.38Å | 1.38Å | |
| C7 | N4 | doub | 1.30Å | 1.29Å | |
| N5 | C8 | sing | 1.47Å | 1.47Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | O | C3 | 117.4° | 117.0° |
| O | C4 | H13 | 109.5° | 109.5° |
| O | C4 | H14 | 109.5° | 109.4° |
| O | C4 | H15 | 109.5° | 109.5° |
| F1 | C15 | C16 | 118.1° | 120.0° |
| F1 | C15 | C14 | 118.6° | 119.9° |
| O | C3 | N1 | 119.8° | 120.5° |
| O | C3 | C | 117.4° | 120.5° |
| C15 | C16 | C17 | 116.7° | 119.9° |
| C16 | C15 | C14 | 123.3° | 120.0° |
| C15 | C16 | H4 | 121.6° | 120.0° |
| C16 | C17 | F2 | 117.6° | 120.0° |
| C16 | C17 | C12 | 123.9° | 120.0° |
| C17 | C16 | H4 | 121.7° | 120.0° |
| F2 | C17 | C12 | 118.5° | 120.0° |
| C15 | C14 | C13 | 118.1° | 120.0° |
| C15 | C14 | H8 | 120.9° | 120.0° |
| C17 | C12 | C13 | 116.1° | 120.0° |
| C17 | C12 | C6 | 123.1° | 119.9° |
| N1 | C3 | C | 122.5° | 119.0° |
| C3 | N1 | C2 | 117.0° | 120.7° |
| C3 | C | F | 120.1° | 120.7° |
| C3 | C | C1 | 117.1° | 118.5° |
| F | C | C1 | 122.8° | 120.8° |
| N1 | C2 | N2 | 116.5° | 119.2° |
| N1 | C2 | N | 125.9° | 121.7° |
| C | C1 | N | 120.8° | 119.3° |
| C | C1 | C18 | 122.3° | 120.4° |
| C14 | C13 | C12 | 121.7° | 120.1° |
| C14 | C13 | H7 | 119.1° | 120.0° |
| C13 | C14 | H8 | 120.9° | 120.0° |
| N2 | C5 | C6 | 103.0° | 105.1° |
| C5 | N2 | C2 | 119.9° | 111.0° |
| C5 | N2 | C11 | 113.0° | 108.6° |
| N2 | C5 | H16 | 111.1° | 110.3° |
| N2 | C5 | H17 | 111.1° | 110.3° |
| C5 | C6 | C12 | 112.3° | 112.3° |
| C5 | C6 | C10 | 102.5° | 102.2° |
| C5 | C6 | N3 | 108.1° | 108.6° |
| C6 | C5 | H16 | 111.1° | 110.3° |
| C6 | C5 | H17 | 111.1° | 110.3° |
| C13 | C12 | C6 | 120.8° | 120.0° |
| C12 | C13 | H7 | 119.1° | 119.9° |
| C12 | C6 | C10 | 113.1° | 112.3° |
| C12 | C6 | N3 | 112.9° | 112.1° |
| N2 | C2 | N | 117.5° | 119.1° |
| C2 | N2 | C11 | 126.8° | 111.0° |
| C2 | N | C1 | 116.5° | 120.8° |
| N | C1 | C18 | 116.8° | 120.3° |
| C1 | C18 | H1 | 109.5° | 109.5° |
| C1 | C18 | H2 | 109.5° | 109.4° |
| C1 | C18 | H3 | 109.4° | 109.5° |
| N2 | C11 | C10 | 103.8° | 107.4° |
| N2 | C11 | H5 | 110.9° | 109.9° |
| N2 | C11 | H6 | 110.9° | 109.8° |
| C10 | C6 | N3 | 107.2° | 108.9° |
| C6 | C10 | C11 | 103.6° | 103.8° |
| C6 | C10 | C9 | 114.1° | 111.5° |
| C6 | C10 | H9 | 109.2° | 110.6° |
| C6 | N3 | C7 | 123.3° | 118.2° |
| C6 | N3 | H19 | 118.3° | 121.2° |
| C11 | C10 | C9 | 110.7° | 110.3° |
| C10 | C11 | H5 | 110.9° | 109.9° |
| C10 | C11 | H6 | 110.9° | 110.0° |
| C11 | C10 | H9 | 109.4° | 110.2° |
| C10 | C9 | O1 | 120.8° | 118.1° |
| C10 | C9 | N5 | 117.3° | 123.8° |
| C9 | C10 | H9 | 109.7° | 110.2° |
| N3 | C7 | N5 | 119.8° | 117.5° |
| N3 | C7 | N4 | 120.7° | 121.2° |
| C7 | N3 | H19 | 118.3° | 120.5° |
| O1 | C9 | N5 | 121.9° | 118.1° |
| C9 | N5 | C7 | 121.9° | 120.6° |
| C9 | N5 | C8 | 117.4° | 119.7° |
| N5 | C7 | N4 | 119.4° | 121.3° |
| C7 | N5 | C8 | 120.6° | 119.7° |
| C7 | N4 | H18 | 112.0° | 119.9° |
| N5 | C8 | H10 | 109.5° | 109.4° |
| N5 | C8 | H11 | 109.5° | 109.4° |
| N5 | C8 | H12 | 109.5° | 109.5° |
| H1 | C18 | H2 | 109.5° | 109.4° |
| H1 | C18 | H3 | 109.5° | 109.5° |
| H2 | C18 | H3 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.9° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| H10 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.4° | 109.5° |
| H13 | C4 | H15 | 109.5° | 109.5° |
| H14 | C4 | H15 | 109.4° | 109.5° |
| H16 | C5 | H17 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | O | C3 | N1 | 12.1° | 0.0° |
| C4 | O | C3 | C | 161.3° | 180.0° |
| O | C4 | H13 | H14 | 120.0° | 120.0° |
| O | C4 | H13 | H15 | 120.0° | 120.0° |
| O | C4 | H14 | H15 | 120.0° | 120.0° |
| F1 | C15 | C16 | C14 | 178.8° | 179.9° |
| F1 | C15 | C16 | C17 | 177.6° | 179.9° |
| F1 | C15 | C14 | C13 | 178.1° | 180.0° |
| F1 | C15 | C16 | H4 | 2.4° | 0.0° |
| F1 | C15 | C14 | H8 | 1.9° | 0.0° |
| O | C3 | N1 | C | 173.1° | 180.0° |
| O | C3 | C | F | 8.9° | 0.0° |
| O | C3 | N1 | C2 | 170.4° | 180.0° |
| O | C3 | C | C1 | 170.9° | 180.0° |
| C3 | O | C4 | H13 | 180.0° | 179.9° |
| C3 | O | C4 | H14 | 60.0° | 60.0° |
| C3 | O | C4 | H15 | 60.0° | 60.0° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | F2 | 179.3° | 179.8° |
| C15 | C16 | C17 | C12 | 0.4° | 0.1° |
| C16 | C15 | C14 | C13 | 0.7° | 0.1° |
| C16 | C15 | C14 | H8 | 179.3° | 179.9° |
| C16 | C17 | F2 | C12 | 178.9° | 179.8° |
| C17 | C16 | C15 | C14 | 1.2° | 0.0° |
| C16 | C17 | C12 | C13 | 0.8° | 0.1° |
| C16 | C17 | C12 | C6 | 179.2° | 180.0° |
| F2 | C17 | C12 | C13 | 178.1° | 179.7° |
| F2 | C17 | C12 | C6 | 0.3° | 0.2° |
| F2 | C17 | C16 | H4 | 0.7° | 0.2° |
| C15 | C14 | C13 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.6° | 0.1° |
| C14 | C15 | C16 | H4 | 178.8° | 180.0° |
| C15 | C14 | C13 | H7 | 179.4° | 180.0° |
| C17 | C12 | C13 | C14 | 1.3° | 0.0° |
| C17 | C12 | C6 | C5 | 57.1° | 54.5° |
| C17 | C12 | C13 | C6 | 178.5° | 179.9° |
| C17 | C12 | C6 | C10 | 58.3° | 60.0° |
| C17 | C12 | C6 | N3 | 179.7° | 177.1° |
| C12 | C17 | C16 | H4 | 179.6° | 179.9° |
| C17 | C12 | C13 | H7 | 178.7° | 179.9° |
| N1 | C3 | C | F | 177.9° | 180.0° |
| N1 | C3 | C | C1 | 2.3° | 0.0° |
| C3 | N1 | C2 | N2 | 176.8° | 180.0° |
| C3 | N1 | C2 | N | 0.7° | 0.0° |
| C3 | C | F | C1 | 179.8° | 180.0° |
| C | C3 | N1 | C2 | 2.6° | 0.0° |
| C3 | C | C1 | N | 0.0° | 0.1° |
| C3 | C | C1 | C18 | 179.9° | 180.0° |
| F | C | C1 | N | 179.8° | 180.0° |
| F | C | C1 | C18 | 0.4° | 0.0° |
| N1 | C2 | N2 | C5 | 6.7° | 0.7° |
| N1 | C2 | N2 | N | 176.4° | 180.0° |
| N1 | C2 | N | C1 | 1.4° | 0.0° |
| N1 | C2 | N2 | C11 | 166.5° | 120.1° |
| C | C1 | N | C2 | 1.7° | 0.1° |
| C | C1 | N | C18 | 179.8° | 179.9° |
| C | C1 | C18 | H1 | 179.9° | 90.0° |
| C | C1 | C18 | H2 | 59.8° | 29.9° |
| C | C1 | C18 | H3 | 60.2° | 150.0° |
| C14 | C13 | C12 | H7 | 180.0° | 179.9° |
| C14 | C13 | C12 | C6 | 179.7° | 180.0° |
| N2 | C5 | C6 | H16 | 118.9° | 118.9° |
| N2 | C5 | C6 | H17 | 119.0° | 118.9° |
| N2 | C5 | C6 | C12 | 155.7° | 155.6° |
| C5 | N2 | C2 | C11 | 173.2° | 120.9° |
| C5 | N2 | C2 | N | 176.9° | 179.2° |
| N2 | C5 | C6 | C10 | 34.0° | 35.1° |
| N2 | C5 | C6 | N3 | 79.1° | 79.9° |
| C5 | N2 | C11 | C10 | 4.1° | 2.3° |
| C5 | N2 | C11 | H5 | 123.2° | 117.2° |
| C5 | N2 | C11 | H6 | 115.0° | 121.9° |
| N2 | C5 | H16 | H17 | 123.0° | 122.2° |
| C5 | C6 | C12 | C13 | 121.2° | 125.5° |
| C5 | C6 | C12 | C10 | 115.5° | 114.5° |
| C5 | C6 | C12 | N3 | 122.6° | 122.6° |
| C6 | C5 | N2 | C2 | 166.7° | 145.9° |
| C6 | C5 | N2 | C11 | 19.2° | 23.6° |
| C5 | C6 | C10 | N3 | 113.8° | 114.8° |
| C5 | C6 | C10 | C11 | 37.0° | 33.1° |
| C5 | C6 | C10 | C9 | 157.4° | 151.8° |
| C5 | C6 | N3 | C7 | 147.2° | 162.6° |
| C5 | C6 | C10 | H9 | 79.5° | 85.2° |
| C6 | C5 | H16 | H17 | 123.0° | 122.2° |
| C5 | C6 | N3 | H19 | 32.9° | 17.3° |
| C13 | C12 | C6 | C10 | 123.3° | 120.0° |
| C13 | C12 | C6 | N3 | 1.3° | 3.0° |
| C12 | C13 | C14 | H8 | 179.4° | 180.0° |
| C12 | C6 | C10 | N3 | 125.1° | 124.7° |
| C12 | C6 | C10 | C11 | 158.1° | 153.6° |
| C12 | C6 | C10 | C9 | 81.5° | 87.7° |
| C12 | C6 | N3 | C7 | 88.0° | 72.8° |
| C6 | C12 | C13 | H7 | 0.3° | 0.0° |
| C12 | C6 | C10 | H9 | 41.6° | 35.3° |
| C12 | C6 | C5 | H16 | 85.4° | 85.5° |
| C12 | C6 | C5 | H17 | 36.7° | 36.7° |
| C12 | C6 | N3 | H19 | 92.0° | 107.3° |
| N2 | C2 | N | C1 | 174.7° | 180.0° |
| C2 | N2 | C11 | C10 | 169.5° | 124.5° |
| C2 | N2 | C11 | H5 | 50.4° | 5.1° |
| C2 | N2 | C11 | H6 | 71.4° | 115.9° |
| C2 | N2 | C5 | H16 | 47.7° | 95.3° |
| C2 | N2 | C5 | H17 | 74.4° | 27.0° |
| C2 | N | C1 | C18 | 178.2° | 180.0° |
| N | C2 | N2 | C11 | 9.9° | 59.9° |
| N | C1 | C18 | H1 | 0.0° | 90.0° |
| N | C1 | C18 | H2 | 120.0° | 150.0° |
| N | C1 | C18 | H3 | 120.0° | 30.0° |
| C1 | C18 | H1 | H2 | 120.0° | 119.9° |
| C1 | C18 | H1 | H3 | 120.0° | 120.0° |
| C1 | C18 | H2 | H3 | 120.0° | 120.0° |
| N2 | C11 | C10 | C6 | 25.4° | 19.9° |
| N2 | C11 | C10 | H5 | 119.1° | 119.4° |
| N2 | C11 | C10 | H6 | 119.1° | 119.5° |
| N2 | C11 | C10 | C9 | 148.1° | 139.4° |
| N2 | C11 | H5 | H6 | 122.6° | 120.9° |
| N2 | C11 | C10 | H9 | 90.9° | 98.6° |
| C11 | N2 | C5 | H16 | 138.2° | 142.5° |
| C11 | N2 | C5 | H17 | 99.7° | 95.3° |
| C6 | C10 | C11 | C9 | 122.7° | 119.5° |
| C6 | C10 | C11 | H9 | 116.3° | 118.5° |
| C6 | C10 | C9 | H9 | 122.8° | 123.3° |
| C10 | C6 | N3 | C7 | 37.2° | 52.0° |
| C6 | C10 | C9 | O1 | 156.2° | 164.3° |
| C6 | C10 | C9 | N5 | 25.1° | 15.5° |
| C6 | C10 | C11 | H5 | 144.5° | 139.3° |
| C6 | C10 | C11 | H6 | 93.6° | 99.6° |
| C10 | C6 | C5 | H16 | 152.9° | 154.0° |
| C10 | C6 | C5 | H17 | 85.0° | 83.8° |
| C10 | C6 | N3 | H19 | 142.8° | 127.9° |
| N3 | C6 | C10 | C11 | 76.8° | 81.8° |
| N3 | C6 | C10 | C9 | 43.6° | 37.0° |
| C6 | N3 | C7 | H19 | 180.0° | 179.9° |
| C6 | N3 | C7 | N5 | 8.2° | 40.6° |
| C6 | N3 | C7 | N4 | 169.0° | 139.0° |
| N3 | C6 | C10 | H9 | 166.7° | 160.0° |
| N3 | C6 | C5 | H16 | 39.8° | 39.0° |
| N3 | C6 | C5 | H17 | 161.9° | 161.2° |
| C11 | C10 | C9 | H9 | 120.8° | 121.9° |
| C11 | C10 | C9 | O1 | 87.4° | 80.9° |
| C11 | C10 | C9 | N5 | 91.3° | 99.3° |
| C10 | C11 | H5 | H6 | 122.6° | 121.2° |
| C10 | C9 | O1 | N5 | 178.6° | 179.8° |
| C10 | C9 | N5 | C7 | 6.4° | 2.2° |
| C10 | C9 | N5 | C8 | 176.9° | 177.3° |
| C9 | C10 | C11 | H5 | 92.8° | 101.1° |
| C9 | C10 | C11 | H6 | 29.1° | 19.9° |
| N3 | C7 | N5 | C9 | 16.7° | 13.4° |
| N3 | C7 | N5 | N4 | 177.2° | 179.6° |
| N3 | C7 | N5 | C8 | 166.7° | 166.1° |
| N3 | C7 | N4 | H18 | 177.2° | 179.6° |
| O1 | C9 | N5 | C7 | 172.2° | 177.7° |
| O1 | C9 | N5 | C8 | 4.4° | 2.8° |
| O1 | C9 | C10 | H9 | 33.4° | 41.0° |
| C9 | N5 | C7 | C8 | 176.6° | 179.5° |
| C9 | N5 | C7 | N4 | 166.0° | 166.3° |
| N5 | C9 | C10 | H9 | 147.9° | 138.8° |
| C9 | N5 | C8 | H10 | 180.0° | 179.5° |
| C9 | N5 | C8 | H11 | 60.0° | 60.5° |
| C9 | N5 | C8 | H12 | 60.0° | 59.5° |
| C7 | N5 | C8 | H10 | 3.3° | 0.0° |
| C7 | N5 | C8 | H11 | 123.3° | 120.0° |
| C7 | N5 | C8 | H12 | 116.7° | 120.0° |
| N5 | C7 | N4 | H18 | 0.0° | 0.0° |
| N5 | C7 | N3 | H19 | 171.8° | 139.3° |
| N4 | C7 | N5 | C8 | 10.5° | 14.2° |
| N4 | C7 | N3 | H19 | 11.0° | 41.1° |
| N5 | C8 | H10 | H11 | 120.0° | 119.9° |
| N5 | C8 | H10 | H12 | 120.0° | 120.0° |
| N5 | C8 | H11 | H12 | 120.0° | 120.0° |
| H1 | C18 | H2 | H3 | 120.0° | 120.0° |
| H5 | C11 | C10 | H9 | 28.2° | 20.8° |
| H6 | C11 | C10 | H9 | 150.0° | 141.9° |
| H7 | C13 | C14 | H8 | 0.6° | 0.0° |
| H10 | C8 | H11 | H12 | 120.0° | 120.1° |
| H13 | C4 | H14 | H15 | 120.0° | 120.0° |
