60T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | O | sing | 1.43Å | 1.44Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| O | C3 | sing | 1.36Å | 1.35Å | |
| F1 | C13 | sing | 1.35Å | 1.35Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| C3 | C | sing | 1.40Å | 1.38Å | Aromatic |
| F | C | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | N2 | sing | 1.48Å | 1.46Å | |
| C5 | C6 | sing | 1.55Å | 1.54Å | |
| C12 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C6 | sing | 1.51Å | 1.54Å | |
| C2 | N2 | sing | 1.39Å | 1.36Å | |
| C2 | N | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | F2 | sing | 1.35Å | 1.34Å | |
| C1 | N | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | C18 | sing | 1.51Å | 1.50Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| C6 | C10 | sing | 1.54Å | 1.56Å | |
| C6 | N3 | sing | 1.47Å | 1.48Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C10 | C9 | sing | 1.49Å | 1.52Å | |
| N3 | C7 | sing | 1.38Å | 1.34Å | |
| C9 | O1 | doub | 1.21Å | 1.22Å | |
| C9 | N5 | sing | 1.34Å | 1.38Å | |
| C7 | N5 | sing | 1.38Å | 1.38Å | |
| C7 | N4 | doub | 1.30Å | 1.29Å | |
| N5 | C8 | sing | 1.46Å | 1.47Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| N3 | H20 | 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 | H1 | 109.5° | 109.5° |
| O | C4 | H2 | 109.5° | 109.4° |
| O | C4 | H3 | 109.5° | 109.5° |
| C15 | C14 | C13 | 118.6° | 120.0° |
| C14 | C15 | C16 | 121.0° | 120.1° |
| C14 | C15 | H13 | 119.5° | 119.9° |
| C15 | C14 | H14 | 120.7° | 120.0° |
| C14 | C13 | F1 | 118.3° | 120.0° |
| C14 | C13 | C12 | 124.4° | 120.0° |
| C13 | C14 | H14 | 120.7° | 120.0° |
| O | C3 | N1 | 120.1° | 120.5° |
| O | C3 | C | 117.3° | 120.5° |
| F1 | C13 | C12 | 117.2° | 120.0° |
| C15 | C16 | C17 | 118.5° | 120.0° |
| C15 | C16 | H12 | 120.7° | 120.0° |
| C16 | C15 | H13 | 119.5° | 120.0° |
| C13 | C12 | C17 | 113.1° | 119.9° |
| C13 | C12 | C6 | 122.2° | 120.0° |
| N1 | C3 | C | 122.4° | 119.1° |
| C3 | N1 | C2 | 116.9° | 120.6° |
| C3 | C | F | 120.1° | 120.8° |
| C3 | C | C1 | 117.3° | 118.4° |
| F | C | C1 | 122.5° | 120.8° |
| N1 | C2 | N2 | 117.0° | 119.2° |
| N1 | C2 | N | 125.7° | 121.7° |
| C | C1 | N | 121.2° | 119.3° |
| C | C1 | C18 | 122.0° | 120.4° |
| C16 | C17 | C12 | 124.3° | 120.0° |
| C16 | C17 | F2 | 118.1° | 120.0° |
| C17 | C16 | H12 | 120.7° | 120.0° |
| N2 | C5 | C6 | 101.6° | 105.1° |
| C5 | N2 | C2 | 118.4° | 111.0° |
| C5 | N2 | C11 | 112.9° | 108.6° |
| N2 | C5 | H4 | 111.4° | 110.3° |
| N2 | C5 | H5 | 111.4° | 110.3° |
| C5 | C6 | C12 | 110.5° | 112.3° |
| C5 | C6 | C10 | 102.3° | 102.2° |
| C5 | C6 | N3 | 108.6° | 108.1° |
| C6 | C5 | H4 | 111.4° | 110.3° |
| C6 | C5 | H5 | 111.4° | 110.3° |
| C17 | C12 | C6 | 124.8° | 120.0° |
| C12 | C17 | F2 | 117.6° | 120.0° |
| C12 | C6 | C10 | 114.8° | 112.2° |
| C12 | C6 | N3 | 115.1° | 112.5° |
| N2 | C2 | N | 117.3° | 119.1° |
| C2 | N2 | C11 | 126.6° | 111.0° |
| C2 | N | C1 | 116.5° | 120.9° |
| N | C1 | C18 | 116.9° | 120.4° |
| C1 | C18 | H17 | 109.5° | 109.5° |
| C1 | C18 | H18 | 109.4° | 109.5° |
| C1 | C18 | H19 | 109.4° | 109.5° |
| N2 | C11 | C10 | 103.6° | 107.4° |
| N2 | C11 | H15 | 110.9° | 109.8° |
| N2 | C11 | H16 | 110.9° | 109.9° |
| C10 | C6 | N3 | 104.7° | 108.9° |
| C6 | C10 | C11 | 103.4° | 103.8° |
| C6 | C10 | C9 | 113.9° | 111.5° |
| C6 | C10 | H11 | 108.8° | 110.2° |
| C6 | N3 | C7 | 123.5° | 117.6° |
| C6 | N3 | H20 | 118.3° | 121.2° |
| C11 | C10 | C9 | 112.0° | 110.3° |
| C11 | C10 | H11 | 109.1° | 110.2° |
| C10 | C11 | H15 | 110.9° | 109.8° |
| C10 | C11 | H16 | 110.9° | 109.9° |
| C10 | C9 | O1 | 121.1° | 118.1° |
| C10 | C9 | N5 | 117.2° | 123.8° |
| C9 | C10 | H11 | 109.3° | 110.6° |
| N3 | C7 | N5 | 119.2° | 117.5° |
| N3 | C7 | N4 | 122.0° | 121.3° |
| C7 | N3 | H20 | 118.3° | 121.2° |
| O1 | C9 | N5 | 121.7° | 118.1° |
| C9 | N5 | C7 | 121.8° | 120.6° |
| C9 | N5 | C8 | 117.4° | 119.7° |
| N5 | C7 | N4 | 118.7° | 121.3° |
| C7 | N5 | C8 | 120.2° | 119.8° |
| C7 | N4 | H6 | 112.0° | 120.0° |
| N5 | C8 | H8 | 109.5° | 109.5° |
| N5 | C8 | H9 | 109.5° | 109.5° |
| N5 | C8 | H10 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 110.3° |
| H8 | C8 | H9 | 109.4° | 109.4° |
| H8 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 110.0° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | O | C3 | N1 | 7.4° | 0.0° |
| C4 | O | C3 | C | 166.6° | 179.2° |
| O | C4 | H1 | H2 | 120.0° | 120.0° |
| O | C4 | H1 | H3 | 120.0° | 120.0° |
| O | C4 | H2 | H3 | 120.0° | 120.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | F1 | 176.0° | 180.0° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.7° | 0.3° |
| C14 | C15 | C16 | C17 | 1.1° | 0.0° |
| C14 | C15 | C16 | H12 | 178.9° | 180.0° |
| C14 | C13 | F1 | C12 | 176.9° | 179.7° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C14 | C13 | C12 | C17 | 1.5° | 0.6° |
| C14 | C13 | C12 | C6 | 179.6° | 180.0° |
| C13 | C14 | C15 | H13 | 179.3° | 180.0° |
| O | C3 | N1 | C | 173.6° | 179.2° |
| O | C3 | C | F | 12.2° | 0.2° |
| O | C3 | N1 | C2 | 170.8° | 180.0° |
| O | C3 | C | C1 | 170.9° | 179.8° |
| C3 | O | C4 | H1 | 180.0° | 60.0° |
| C3 | O | C4 | H2 | 60.0° | 180.0° |
| C3 | O | C4 | H3 | 60.0° | 60.0° |
| F1 | C13 | C12 | C17 | 175.2° | 179.7° |
| F1 | C13 | C12 | C6 | 3.7° | 0.3° |
| F1 | C13 | C14 | H14 | 4.0° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.1° | 0.2° |
| C15 | C16 | C17 | F2 | 178.2° | 180.0° |
| C16 | C15 | C14 | H14 | 179.3° | 180.0° |
| C13 | C12 | C17 | C16 | 1.1° | 0.5° |
| C13 | C12 | C6 | C5 | 62.1° | 31.4° |
| C13 | C12 | C17 | C6 | 178.9° | 179.4° |
| C13 | C12 | C17 | F2 | 176.9° | 179.7° |
| C13 | C12 | C6 | C10 | 52.9° | 145.9° |
| C13 | C12 | C6 | N3 | 174.5° | 90.9° |
| C12 | C13 | C14 | H14 | 179.3° | 179.7° |
| N1 | C3 | C | F | 174.0° | 179.5° |
| N1 | C3 | C | C1 | 2.9° | 0.6° |
| C3 | N1 | C2 | N2 | 176.3° | 179.5° |
| C3 | N1 | C2 | N | 0.6° | 0.5° |
| C3 | C | F | C1 | 176.8° | 179.9° |
| C | C3 | N1 | C2 | 2.8° | 0.8° |
| C3 | C | C1 | N | 0.8° | 0.1° |
| C3 | C | C1 | C18 | 178.8° | 179.7° |
| F | C | C1 | N | 176.0° | 180.0° |
| F | C | C1 | C18 | 4.4° | 0.2° |
| N1 | C2 | N2 | C5 | 3.2° | 0.0° |
| N1 | C2 | N2 | N | 177.2° | 180.0° |
| N1 | C2 | N | C1 | 1.4° | 0.0° |
| N1 | C2 | N2 | C11 | 165.4° | 120.8° |
| C | C1 | N | C2 | 1.2° | 0.2° |
| C | C1 | N | C18 | 179.6° | 179.8° |
| C | C1 | C18 | H17 | 179.6° | 89.7° |
| C | C1 | C18 | H18 | 60.4° | 30.2° |
| C | C1 | C18 | H19 | 59.6° | 150.2° |
| C16 | C17 | C12 | F2 | 178.1° | 179.8° |
| C16 | C17 | C12 | C6 | 180.0° | 180.0° |
| C17 | C16 | C15 | H13 | 178.9° | 180.0° |
| N2 | C5 | C6 | H4 | 118.7° | 118.9° |
| N2 | C5 | C6 | H5 | 118.7° | 118.9° |
| N2 | C5 | C6 | C12 | 160.9° | 155.6° |
| C5 | N2 | C2 | C11 | 162.2° | 120.8° |
| C5 | N2 | C2 | N | 179.6° | 180.0° |
| N2 | C5 | C6 | C10 | 38.3° | 35.1° |
| N2 | C5 | C6 | N3 | 72.0° | 79.7° |
| C5 | N2 | C11 | C10 | 2.6° | 2.3° |
| N2 | C5 | H4 | H5 | 123.7° | 122.1° |
| C5 | N2 | C11 | H15 | 116.5° | 117.2° |
| C5 | N2 | C11 | H16 | 121.6° | 121.7° |
| C5 | C6 | C12 | C17 | 116.7° | 148.0° |
| C5 | C6 | C12 | C10 | 115.0° | 114.5° |
| C5 | C6 | C12 | N3 | 123.4° | 122.3° |
| C6 | C5 | N2 | C2 | 169.3° | 145.9° |
| C6 | C5 | N2 | C11 | 26.2° | 23.6° |
| C5 | C6 | C10 | N3 | 113.3° | 114.2° |
| C5 | C6 | C10 | C11 | 37.6° | 33.1° |
| C5 | C6 | C10 | C9 | 159.5° | 151.8° |
| C5 | C6 | N3 | C7 | 152.9° | 163.0° |
| C6 | C5 | H4 | H5 | 123.7° | 122.2° |
| C5 | C6 | C10 | H11 | 78.3° | 85.0° |
| C5 | C6 | N3 | H20 | 27.1° | 16.9° |
| C17 | C12 | C6 | C10 | 128.3° | 33.5° |
| C17 | C12 | C6 | N3 | 6.7° | 89.7° |
| C12 | C17 | C16 | H12 | 179.9° | 179.7° |
| C6 | C12 | C17 | F2 | 1.9° | 0.2° |
| C12 | C6 | C10 | N3 | 127.1° | 125.3° |
| C12 | C6 | C10 | C11 | 157.3° | 153.6° |
| C12 | C6 | C10 | C9 | 80.9° | 87.7° |
| C12 | C6 | N3 | C7 | 82.7° | 72.4° |
| C12 | C6 | C5 | H4 | 80.4° | 36.6° |
| C12 | C6 | C5 | H5 | 42.2° | 85.6° |
| C12 | C6 | C10 | H11 | 41.4° | 35.6° |
| C12 | C6 | N3 | H20 | 97.2° | 107.7° |
| N2 | C2 | N | C1 | 178.3° | 180.0° |
| C2 | N2 | C11 | C10 | 165.5° | 124.5° |
| C2 | N2 | C5 | H4 | 50.6° | 26.9° |
| C2 | N2 | C5 | H5 | 72.0° | 95.2° |
| C2 | N2 | C11 | H15 | 46.5° | 5.1° |
| C2 | N2 | C11 | H16 | 75.4° | 116.0° |
| C2 | N | C1 | C18 | 179.2° | 180.0° |
| N | C2 | N2 | C11 | 17.4° | 59.1° |
| F2 | C17 | C16 | H12 | 1.8° | 0.0° |
| N | C1 | C18 | H17 | 0.0° | 90.1° |
| N | C1 | C18 | H18 | 120.0° | 150.0° |
| N | C1 | C18 | H19 | 120.0° | 30.0° |
| C1 | C18 | H17 | H18 | 120.0° | 120.0° |
| C1 | C18 | H17 | H19 | 120.0° | 120.0° |
| C1 | C18 | H18 | H19 | 119.9° | 120.0° |
| N2 | C11 | C10 | C6 | 21.9° | 19.9° |
| N2 | C11 | C10 | H15 | 119.1° | 119.4° |
| N2 | C11 | C10 | H16 | 119.1° | 119.5° |
| N2 | C11 | C10 | C9 | 145.0° | 139.4° |
| C11 | N2 | C5 | H4 | 144.9° | 95.4° |
| C11 | N2 | C5 | H5 | 92.5° | 142.5° |
| N2 | C11 | C10 | H11 | 93.8° | 98.1° |
| N2 | C11 | H15 | H16 | 122.7° | 121.0° |
| C6 | C10 | C11 | C9 | 123.1° | 119.6° |
| C6 | C10 | C11 | H11 | 115.7° | 118.0° |
| C6 | C10 | C9 | H11 | 122.0° | 123.0° |
| C10 | C6 | N3 | C7 | 44.2° | 52.7° |
| C6 | C10 | C9 | O1 | 154.9° | 164.3° |
| C6 | C10 | C9 | N5 | 24.4° | 15.6° |
| C10 | C6 | C5 | H4 | 157.0° | 83.9° |
| C10 | C6 | C5 | H5 | 80.4° | 154.0° |
| C6 | C10 | C11 | H15 | 141.0° | 139.3° |
| C6 | C10 | C11 | H16 | 97.1° | 99.6° |
| C10 | C6 | N3 | H20 | 135.8° | 127.2° |
| N3 | C6 | C10 | C11 | 75.6° | 81.2° |
| N3 | C6 | C10 | C9 | 46.2° | 37.6° |
| C6 | N3 | C7 | H20 | 180.0° | 179.9° |
| C6 | N3 | C7 | N5 | 14.9° | 41.4° |
| C6 | N3 | C7 | N4 | 163.5° | 138.7° |
| N3 | C6 | C5 | H4 | 46.6° | 161.4° |
| N3 | C6 | C5 | H5 | 169.2° | 39.2° |
| N3 | C6 | C10 | H11 | 168.5° | 160.8° |
| C11 | C10 | C9 | H11 | 121.1° | 122.2° |
| C11 | C10 | C9 | O1 | 88.2° | 80.9° |
| C11 | C10 | C9 | N5 | 92.5° | 99.2° |
| C10 | C11 | H15 | H16 | 122.7° | 121.1° |
| C10 | C9 | O1 | N5 | 179.2° | 180.0° |
| C10 | C9 | N5 | C7 | 8.7° | 2.2° |
| C10 | C9 | N5 | C8 | 179.7° | 177.8° |
| C9 | C10 | C11 | H15 | 95.9° | 101.2° |
| C9 | C10 | C11 | H16 | 26.0° | 19.9° |
| N3 | C7 | N5 | C9 | 15.5° | 13.8° |
| N3 | C7 | N5 | N4 | 178.5° | 179.9° |
| N3 | C7 | N5 | C8 | 173.8° | 166.2° |
| N3 | C7 | N4 | H6 | 178.5° | 180.0° |
| O1 | C9 | N5 | C7 | 172.1° | 177.7° |
| O1 | C9 | N5 | C8 | 1.1° | 2.3° |
| O1 | C9 | C10 | H11 | 32.9° | 41.4° |
| C9 | N5 | C7 | C8 | 170.7° | 180.0° |
| C9 | N5 | C7 | N4 | 166.0° | 166.2° |
| C9 | N5 | C8 | H8 | 180.0° | 180.0° |
| C9 | N5 | C8 | H9 | 60.0° | 60.0° |
| C9 | N5 | C8 | H10 | 60.0° | 60.0° |
| N5 | C9 | C10 | H11 | 146.4° | 138.6° |
| N5 | C7 | N4 | H6 | 0.0° | 0.1° |
| C7 | N5 | C8 | H8 | 8.8° | 0.1° |
| C7 | N5 | C8 | H9 | 128.8° | 120.0° |
| C7 | N5 | C8 | H10 | 111.2° | 120.0° |
| N5 | C7 | N3 | H20 | 165.1° | 138.6° |
| N4 | C7 | N5 | C8 | 4.7° | 13.8° |
| N4 | C7 | N3 | H20 | 16.4° | 41.4° |
| N5 | C8 | H8 | H9 | 120.0° | 120.0° |
| N5 | C8 | H8 | H10 | 120.0° | 120.1° |
| N5 | C8 | H9 | H10 | 120.0° | 120.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H8 | C8 | H9 | H10 | 120.0° | 120.0° |
| H11 | C10 | C11 | H15 | 25.3° | 21.3° |
| H11 | C10 | C11 | H16 | 147.2° | 142.4° |
| H12 | C16 | C15 | H13 | 1.1° | 0.0° |
| H13 | C15 | C14 | H14 | 0.7° | 0.1° |
| H17 | C18 | H18 | H19 | 120.0° | 120.0° |
