15G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.35Å | |
| C2 | C1 | doub | 1.38Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.46Å | Aromatic |
| C6 | F2 | sing | 1.35Å | 1.33Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | O3 | sing | 1.36Å | 1.40Å | |
| C20 | O3 | sing | 1.43Å | 1.42Å | |
| C20 | C19 | sing | 1.51Å | 1.50Å | |
| N1 | C19 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C18 | sing | 1.32Å | 1.36Å | Aromatic |
| C19 | C16 | sing | 1.38Å | 1.44Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.46Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.45Å | Aromatic |
| C17 | C15 | sing | 1.40Å | 1.47Å | Aromatic |
| C17 | O2 | sing | 1.36Å | 1.40Å | |
| C15 | C14 | sing | 1.48Å | 1.52Å | |
| C7 | O2 | sing | 1.43Å | 1.45Å | |
| C14 | N3 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C8 | doub | 1.36Å | 1.42Å | Aromatic |
| N3 | C13 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.47Å | 1.39Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | O1 | doub | 1.22Å | 1.23Å | |
| C10 | N2 | sing | 1.35Å | 1.35Å | |
| C11 | N2 | sing | 1.46Å | 1.49Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 122.8° | 120.0° |
| F1 | C1 | C6 | 113.5° | 120.0° |
| C1 | C2 | C3 | 114.7° | 120.1° |
| C2 | C1 | C6 | 123.6° | 120.0° |
| C1 | C2 | H1 | 122.6° | 119.9° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C3 | C2 | H1 | 122.7° | 120.0° |
| C2 | C3 | H2 | 119.9° | 120.0° |
| C1 | C6 | F2 | 120.1° | 120.0° |
| C1 | C6 | C5 | 121.9° | 120.0° |
| C3 | C4 | C5 | 123.8° | 119.9° |
| C3 | C4 | O3 | 128.4° | 120.0° |
| C4 | C3 | H2 | 119.9° | 120.0° |
| F2 | C6 | C5 | 118.0° | 120.0° |
| C6 | C5 | C4 | 115.7° | 120.0° |
| C6 | C5 | H17 | 122.2° | 120.0° |
| C5 | C4 | O3 | 107.9° | 120.0° |
| C4 | C5 | H17 | 122.1° | 120.0° |
| C4 | O3 | C20 | 117.3° | 117.0° |
| O3 | C20 | C19 | 110.7° | 109.5° |
| O3 | C20 | H12 | 109.1° | 109.4° |
| O3 | C20 | H13 | 109.1° | 109.5° |
| C20 | C19 | N1 | 113.5° | 119.5° |
| C20 | C19 | C16 | 121.3° | 119.5° |
| C19 | C20 | H12 | 109.2° | 109.4° |
| C19 | C20 | H13 | 109.2° | 109.5° |
| C19 | N1 | C18 | 122.4° | 122.1° |
| N1 | C19 | C16 | 125.1° | 121.1° |
| N1 | C18 | C17 | 117.2° | 120.8° |
| N1 | C18 | H16 | 121.4° | 119.6° |
| C19 | C16 | C15 | 115.8° | 119.1° |
| C19 | C16 | H11 | 122.1° | 120.5° |
| C18 | C17 | C15 | 122.3° | 118.9° |
| C18 | C17 | O2 | 118.5° | 120.6° |
| C17 | C18 | H16 | 121.4° | 119.6° |
| C16 | C15 | C17 | 117.1° | 118.1° |
| C16 | C15 | C14 | 116.7° | 121.0° |
| C15 | C16 | H11 | 122.1° | 120.4° |
| C15 | C17 | O2 | 119.1° | 120.5° |
| C17 | C15 | C14 | 126.1° | 120.9° |
| C17 | O2 | C7 | 122.2° | 117.0° |
| C15 | C14 | N3 | 122.9° | 125.7° |
| C15 | C14 | C8 | 125.6° | 125.7° |
| O2 | C7 | H3 | 109.5° | 109.4° |
| O2 | C7 | H4 | 109.5° | 109.5° |
| O2 | C7 | H5 | 109.5° | 109.4° |
| N3 | C14 | C8 | 111.4° | 108.5° |
| C14 | N3 | C13 | 105.9° | 109.2° |
| C14 | N3 | H15 | 127.1° | 125.4° |
| C14 | C8 | C9 | 103.6° | 106.8° |
| C14 | C8 | H6 | 128.2° | 126.6° |
| N3 | C13 | C9 | 110.2° | 108.1° |
| N3 | C13 | C12 | 125.9° | 130.9° |
| C13 | N3 | H15 | 127.0° | 125.4° |
| C8 | C9 | C13 | 108.8° | 107.5° |
| C8 | C9 | C10 | 128.1° | 131.9° |
| C9 | C8 | H6 | 128.2° | 126.6° |
| C9 | C13 | C12 | 123.8° | 121.1° |
| C13 | C9 | C10 | 123.1° | 120.7° |
| C13 | C12 | C11 | 108.0° | 108.8° |
| C13 | C12 | H9 | 109.9° | 109.6° |
| C13 | C12 | H10 | 109.8° | 109.7° |
| C9 | C10 | O1 | 122.0° | 121.6° |
| C9 | C10 | N2 | 114.7° | 116.7° |
| C12 | C11 | N2 | 112.9° | 112.9° |
| C12 | C11 | H7 | 108.6° | 108.8° |
| C12 | C11 | H8 | 108.6° | 108.7° |
| C11 | C12 | H9 | 109.8° | 109.6° |
| C11 | C12 | H10 | 109.8° | 109.5° |
| O1 | C10 | N2 | 123.2° | 121.7° |
| C10 | N2 | C11 | 125.7° | 122.7° |
| C10 | N2 | H14 | 117.2° | 118.6° |
| N2 | C11 | H7 | 108.6° | 108.8° |
| N2 | C11 | H8 | 108.6° | 108.8° |
| C11 | N2 | H14 | 117.1° | 118.7° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 108.8° |
| H9 | C12 | H10 | 109.5° | 109.6° |
| H12 | C20 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C6 | 179.6° | 179.7° |
| F1 | C1 | C2 | C3 | 179.5° | 179.8° |
| F1 | C1 | C6 | F2 | 0.8° | 0.3° |
| F1 | C1 | C6 | C5 | 179.6° | 179.7° |
| F1 | C1 | C2 | H1 | 0.5° | 0.4° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | C1 | C6 | F2 | 179.5° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 179.9° | 179.9° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | O3 | 178.8° | 180.0° |
| C1 | C6 | F2 | C5 | 179.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C1 | C2 | H1 | 179.9° | 180.0° |
| C1 | C6 | C5 | H17 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | O3 | 179.1° | 180.0° |
| C3 | C4 | O3 | C20 | 2.6° | 180.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C3 | C4 | C5 | H17 | 179.9° | 180.0° |
| F2 | C6 | C5 | C4 | 179.5° | 180.0° |
| F2 | C6 | C5 | H17 | 0.4° | 0.0° |
| C6 | C5 | C4 | H17 | 180.0° | 180.0° |
| C6 | C5 | C4 | O3 | 179.0° | 180.0° |
| C5 | C4 | O3 | C20 | 176.5° | 0.0° |
| C5 | C4 | C3 | H2 | 179.8° | 179.9° |
| C4 | O3 | C20 | C19 | 167.9° | 180.0° |
| O3 | C4 | C3 | H2 | 1.2° | 0.0° |
| C4 | O3 | C20 | H12 | 71.9° | 60.0° |
| C4 | O3 | C20 | H13 | 47.7° | 60.0° |
| O3 | C4 | C5 | H17 | 1.0° | 0.1° |
| O3 | C20 | C19 | H12 | 120.2° | 120.0° |
| O3 | C20 | C19 | H13 | 120.2° | 120.1° |
| O3 | C20 | C19 | N1 | 173.3° | 180.0° |
| O3 | C20 | C19 | C16 | 6.2° | 0.1° |
| O3 | C20 | H12 | H13 | 119.4° | 120.0° |
| C20 | C19 | N1 | C16 | 179.5° | 180.0° |
| C20 | C19 | N1 | C18 | 179.4° | 179.7° |
| C20 | C19 | C16 | C15 | 179.1° | 180.0° |
| C20 | C19 | C16 | H11 | 0.9° | 0.1° |
| C19 | C20 | H12 | H13 | 119.4° | 120.0° |
| C19 | N1 | C18 | C17 | 0.3° | 0.3° |
| N1 | C19 | C16 | C15 | 0.4° | 0.0° |
| N1 | C19 | C16 | H11 | 179.7° | 180.0° |
| N1 | C19 | C20 | H12 | 53.1° | 60.0° |
| N1 | C19 | C20 | H13 | 66.5° | 59.9° |
| C19 | N1 | C18 | H16 | 179.7° | 179.7° |
| C18 | N1 | C19 | C16 | 0.0° | 0.3° |
| N1 | C18 | C17 | H16 | 180.0° | 180.0° |
| N1 | C18 | C17 | C15 | 0.2° | 0.1° |
| N1 | C18 | C17 | O2 | 179.4° | 180.0° |
| C19 | C16 | C15 | H11 | 180.0° | 180.0° |
| C19 | C16 | C15 | C17 | 0.4° | 0.2° |
| C19 | C16 | C15 | C14 | 178.4° | 180.0° |
| C16 | C19 | C20 | H12 | 126.4° | 120.0° |
| C16 | C19 | C20 | H13 | 114.0° | 120.0° |
| C18 | C17 | C15 | C16 | 0.1° | 0.2° |
| C18 | C17 | C15 | O2 | 179.6° | 179.9° |
| C18 | C17 | C15 | C14 | 178.6° | 179.9° |
| C18 | C17 | O2 | C7 | 8.3° | 0.1° |
| C16 | C15 | C17 | C14 | 178.6° | 179.7° |
| C16 | C15 | C17 | O2 | 179.7° | 179.7° |
| C16 | C15 | C14 | N3 | 18.4° | 40.0° |
| C16 | C15 | C14 | C8 | 163.9° | 139.5° |
| C15 | C17 | O2 | C7 | 171.4° | 180.0° |
| C17 | C15 | C14 | N3 | 160.3° | 139.7° |
| C17 | C15 | C14 | C8 | 17.5° | 40.8° |
| C17 | C15 | C16 | H11 | 179.7° | 179.7° |
| C15 | C17 | C18 | H16 | 179.7° | 180.0° |
| O2 | C17 | C15 | C14 | 1.1° | 0.0° |
| C17 | O2 | C7 | H3 | 180.0° | 60.0° |
| C17 | O2 | C7 | H4 | 60.0° | 60.0° |
| C17 | O2 | C7 | H5 | 60.0° | 180.0° |
| O2 | C17 | C18 | H16 | 0.6° | 0.1° |
| C15 | C14 | N3 | C8 | 178.0° | 179.5° |
| C15 | C14 | N3 | C13 | 177.6° | 179.9° |
| C15 | C14 | C8 | C9 | 177.7° | 180.0° |
| C15 | C14 | C8 | H6 | 2.3° | 0.4° |
| C14 | C15 | C16 | H11 | 1.6° | 0.0° |
| C15 | C14 | N3 | H15 | 2.4° | 0.4° |
| O2 | C7 | H3 | H4 | 120.0° | 120.0° |
| O2 | C7 | H3 | H5 | 120.0° | 120.0° |
| O2 | C7 | H4 | H5 | 120.0° | 120.0° |
| C14 | N3 | C13 | H15 | 180.0° | 179.7° |
| N3 | C14 | C8 | C9 | 0.2° | 0.4° |
| C14 | N3 | C13 | C9 | 0.5° | 0.1° |
| C14 | N3 | C13 | C12 | 177.6° | 179.9° |
| N3 | C14 | C8 | H6 | 179.8° | 179.9° |
| C8 | C14 | N3 | C13 | 0.4° | 0.4° |
| C14 | C8 | C9 | H6 | 180.0° | 179.7° |
| C14 | C8 | C9 | C13 | 0.1° | 0.3° |
| C14 | C8 | C9 | C10 | 179.8° | 179.6° |
| C8 | C14 | N3 | H15 | 179.6° | 180.0° |
| N3 | C13 | C9 | C8 | 0.3° | 0.1° |
| N3 | C13 | C9 | C12 | 178.1° | 180.0° |
| N3 | C13 | C9 | C10 | 179.5° | 179.8° |
| N3 | C13 | C12 | C11 | 157.3° | 150.9° |
| N3 | C13 | C12 | H9 | 82.9° | 31.1° |
| N3 | C13 | C12 | H10 | 37.5° | 89.3° |
| C8 | C9 | C13 | C10 | 179.9° | 179.9° |
| C8 | C9 | C13 | C12 | 177.8° | 179.8° |
| C8 | C9 | C10 | O1 | 8.2° | 12.8° |
| C8 | C9 | C10 | N2 | 172.6° | 167.3° |
| C9 | C13 | C12 | C11 | 20.5° | 29.0° |
| C13 | C9 | C10 | O1 | 171.6° | 167.1° |
| C13 | C9 | C10 | N2 | 7.5° | 12.8° |
| C13 | C9 | C8 | H6 | 180.0° | 180.0° |
| C9 | C13 | C12 | H9 | 99.3° | 148.9° |
| C9 | C13 | C12 | H10 | 140.3° | 90.8° |
| C9 | C13 | N3 | H15 | 179.5° | 179.8° |
| C12 | C13 | C9 | C10 | 2.4° | 0.2° |
| C13 | C12 | C11 | H9 | 119.8° | 119.8° |
| C13 | C12 | C11 | H10 | 119.8° | 119.9° |
| C13 | C12 | C11 | N2 | 36.2° | 46.4° |
| C13 | C12 | C11 | H7 | 156.8° | 167.3° |
| C13 | C12 | C11 | H8 | 84.3° | 74.4° |
| C13 | C12 | H9 | H10 | 120.7° | 120.4° |
| C12 | C13 | N3 | H15 | 2.4° | 0.2° |
| C9 | C10 | O1 | N2 | 179.1° | 179.9° |
| C9 | C10 | N2 | C11 | 13.6° | 8.0° |
| C10 | C9 | C8 | H6 | 0.2° | 0.1° |
| C9 | C10 | N2 | H14 | 166.4° | 172.0° |
| C12 | C11 | N2 | C10 | 37.5° | 39.0° |
| C12 | C11 | N2 | H7 | 120.5° | 120.9° |
| C12 | C11 | N2 | H8 | 120.5° | 120.7° |
| C12 | C11 | H7 | H8 | 118.4° | 118.2° |
| C11 | C12 | H9 | H10 | 120.6° | 120.2° |
| C12 | C11 | N2 | H14 | 142.5° | 141.0° |
| O1 | C10 | N2 | C11 | 167.2° | 172.0° |
| O1 | C10 | N2 | H14 | 12.8° | 7.9° |
| C10 | N2 | C11 | H14 | 180.0° | 180.0° |
| C10 | N2 | C11 | H7 | 158.0° | 159.9° |
| C10 | N2 | C11 | H8 | 83.0° | 81.7° |
| N2 | C11 | H7 | H8 | 118.4° | 118.4° |
| N2 | C11 | C12 | H9 | 83.6° | 166.2° |
| N2 | C11 | C12 | H10 | 156.0° | 73.5° |
| H1 | C2 | C3 | H2 | 0.2° | 0.0° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H7 | C11 | C12 | H9 | 37.0° | 72.9° |
| H7 | C11 | C12 | H10 | 83.5° | 47.4° |
| H7 | C11 | N2 | H14 | 22.0° | 20.1° |
| H8 | C11 | C12 | H9 | 155.9° | 45.4° |
| H8 | C11 | C12 | H10 | 35.5° | 165.7° |
| H8 | C11 | N2 | H14 | 97.0° | 98.3° |
