0DI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| F1 | C19 | sing | 1.35Å | 1.36Å | |
| N1 | C4 | sing | 1.47Å | 1.48Å | |
| N1 | C14 | sing | 1.35Å | 1.37Å | |
| O1 | C5 | doub | 1.21Å | 1.24Å | |
| CL1 | C10 | sing | 1.74Å | 1.73Å | |
| C2 | N2 | sing | 1.47Å | 1.50Å | |
| F2 | C16 | sing | 1.35Å | 1.35Å | |
| N2 | C3 | sing | 1.47Å | 1.49Å | |
| N2 | C5 | sing | 1.35Å | 1.37Å | |
| O2 | C14 | doub | 1.22Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| N3 | C6 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.51Å | 1.55Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.50Å | |
| C15 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| N3 | HN3A | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 111.7° | 108.7° |
| C1 | N1 | C4 | 113.2° | 118.8° |
| C1 | N1 | C14 | 126.3° | 120.6° |
| N1 | C1 | H1 | 108.7° | 109.6° |
| N1 | C1 | H1A | 108.7° | 109.6° |
| C1 | C2 | N2 | 110.6° | 108.6° |
| C2 | C1 | H1 | 108.7° | 109.6° |
| C2 | C1 | H1A | 108.7° | 109.6° |
| C1 | C2 | H2 | 109.1° | 109.7° |
| C1 | C2 | H2A | 109.1° | 109.6° |
| F1 | C19 | C18 | 119.0° | 119.9° |
| F1 | C19 | C20 | 120.3° | 119.9° |
| C4 | N1 | C14 | 120.5° | 120.6° |
| N1 | C4 | C3 | 106.4° | 108.7° |
| N1 | C4 | H4 | 110.5° | 109.7° |
| N1 | C4 | H4A | 110.5° | 109.6° |
| N1 | C14 | O2 | 123.4° | 120.0° |
| N1 | C14 | C15 | 120.8° | 120.0° |
| O1 | C5 | N2 | 120.2° | 120.0° |
| O1 | C5 | C6 | 115.5° | 120.0° |
| CL1 | C10 | C9 | 118.5° | 120.0° |
| CL1 | C10 | C11 | 121.5° | 120.0° |
| C2 | N2 | C3 | 114.0° | 118.8° |
| C2 | N2 | C5 | 123.2° | 120.6° |
| N2 | C2 | H2 | 109.1° | 109.6° |
| N2 | C2 | H2A | 109.1° | 109.5° |
| F2 | C16 | C15 | 119.4° | 120.1° |
| F2 | C16 | C17 | 119.5° | 120.1° |
| C3 | N2 | C5 | 122.8° | 120.6° |
| N2 | C3 | C4 | 112.6° | 108.7° |
| N2 | C3 | H3 | 108.5° | 109.6° |
| N2 | C3 | H3A | 108.4° | 109.6° |
| N2 | C5 | C6 | 124.3° | 120.0° |
| O2 | C14 | C15 | 115.8° | 120.0° |
| C4 | C3 | H3 | 108.4° | 109.6° |
| C4 | C3 | H3A | 108.5° | 109.6° |
| C3 | C4 | H4 | 110.5° | 109.6° |
| C3 | C4 | H4A | 110.5° | 109.6° |
| N3 | C6 | C5 | 114.3° | 109.5° |
| N3 | C6 | C7 | 113.2° | 109.4° |
| C6 | N3 | HN3 | 109.5° | 111.0° |
| C6 | N3 | HN3A | 109.5° | 111.0° |
| N3 | C6 | H6 | 103.5° | 109.5° |
| C5 | C6 | C7 | 110.4° | 109.5° |
| C5 | C6 | H6 | 106.8° | 109.5° |
| C6 | C7 | C8 | 114.9° | 109.5° |
| C7 | C6 | H6 | 108.0° | 109.5° |
| C6 | C7 | H7 | 107.7° | 109.5° |
| C6 | C7 | H7A | 107.7° | 109.5° |
| C7 | C8 | C9 | 118.9° | 120.0° |
| C7 | C8 | C13 | 121.4° | 120.0° |
| C8 | C7 | H7 | 107.7° | 109.4° |
| C8 | C7 | H7A | 107.7° | 109.5° |
| C9 | C8 | C13 | 119.7° | 120.0° |
| C8 | C9 | C10 | 120.1° | 120.0° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C8 | C13 | C12 | 119.5° | 120.0° |
| C8 | C13 | H13 | 120.2° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C12 | C11 | H11 | 120.1° | 120.0° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C12 | C13 | H13 | 120.3° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.1° |
| C14 | C15 | C20 | 120.6° | 120.1° |
| C16 | C15 | C20 | 119.9° | 119.7° |
| C15 | C16 | C17 | 121.1° | 119.8° |
| C15 | C20 | C19 | 118.8° | 119.9° |
| C15 | C20 | H20 | 120.6° | 120.1° |
| C16 | C17 | C18 | 119.0° | 120.2° |
| C16 | C17 | H17 | 120.5° | 119.9° |
| C17 | C18 | C19 | 120.5° | 120.3° |
| C18 | C17 | H17 | 120.5° | 119.9° |
| C17 | C18 | H18 | 119.8° | 119.9° |
| C18 | C19 | C20 | 120.7° | 120.2° |
| C19 | C18 | H18 | 119.8° | 119.9° |
| C19 | C20 | H20 | 120.6° | 120.0° |
| H1 | C1 | H1A | 110.2° | 109.7° |
| H2 | C2 | H2A | 109.8° | 109.8° |
| H3 | C3 | H3A | 110.5° | 109.7° |
| HN3 | N3 | HN3A | 109.5° | 111.1° |
| H4 | C4 | H4A | 108.4° | 109.7° |
| H7 | C7 | H7A | 111.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H1 | 120.0° | 119.8° |
| N1 | C1 | C2 | H1A | 120.0° | 119.8° |
| C1 | N1 | C4 | C14 | 178.2° | 179.9° |
| N1 | C1 | C2 | N2 | 49.5° | 49.4° |
| C1 | N1 | C14 | O2 | 179.2° | 175.9° |
| C1 | N1 | C4 | C3 | 60.1° | 55.1° |
| C1 | N1 | C14 | C15 | 1.2° | 4.1° |
| N1 | C1 | H1 | H1A | 119.1° | 120.4° |
| N1 | C1 | C2 | H2 | 169.5° | 169.1° |
| N1 | C1 | C2 | H2A | 70.5° | 70.3° |
| C1 | N1 | C4 | H4 | 179.9° | 174.9° |
| C1 | N1 | C4 | H4A | 59.9° | 64.6° |
| C2 | C1 | N1 | C4 | 58.4° | 55.2° |
| C2 | C1 | N1 | C14 | 119.7° | 124.7° |
| C1 | C2 | N2 | H2 | 120.0° | 119.8° |
| C1 | C2 | N2 | H2A | 120.0° | 119.7° |
| C1 | C2 | N2 | C3 | 48.5° | 55.1° |
| C1 | C2 | N2 | C5 | 133.4° | 124.8° |
| C2 | C1 | H1 | H1A | 119.1° | 120.4° |
| C1 | C2 | H2 | H2A | 119.5° | 120.5° |
| F1 | C19 | C20 | C15 | 179.9° | 179.7° |
| F1 | C19 | C18 | C17 | 177.8° | 179.9° |
| F1 | C19 | C18 | C20 | 179.8° | 179.7° |
| F1 | C19 | C18 | H18 | 2.2° | 0.0° |
| F1 | C19 | C20 | H20 | 0.1° | 0.0° |
| N1 | C4 | C3 | N2 | 57.3° | 49.4° |
| C4 | N1 | C14 | O2 | 2.8° | 4.2° |
| N1 | C4 | C3 | H4 | 120.0° | 119.8° |
| N1 | C4 | C3 | H4A | 120.0° | 119.8° |
| C4 | N1 | C14 | C15 | 179.2° | 175.8° |
| C4 | N1 | C1 | H1 | 61.6° | 64.6° |
| C4 | N1 | C1 | H1A | 178.4° | 175.0° |
| N1 | C4 | C3 | H3 | 177.3° | 169.1° |
| N1 | C4 | C3 | H3A | 62.7° | 70.4° |
| N1 | C4 | H4 | H4A | 121.2° | 120.4° |
| N1 | C14 | O2 | C15 | 178.1° | 180.0° |
| C14 | N1 | C4 | C3 | 118.1° | 124.7° |
| N1 | C14 | C15 | C16 | 104.7° | 125.0° |
| N1 | C14 | C15 | C20 | 77.6° | 54.6° |
| C14 | N1 | C1 | H1 | 120.3° | 115.5° |
| C14 | N1 | C1 | H1A | 0.3° | 4.9° |
| C14 | N1 | C4 | H4 | 1.9° | 4.9° |
| C14 | N1 | C4 | H4A | 121.9° | 115.5° |
| O1 | C5 | N2 | C2 | 179.0° | 0.1° |
| O1 | C5 | N2 | C3 | 3.0° | 180.0° |
| O1 | C5 | N2 | C6 | 179.6° | 180.0° |
| O1 | C5 | C6 | N3 | 20.3° | 20.0° |
| O1 | C5 | C6 | C7 | 108.7° | 100.0° |
| O1 | C5 | C6 | H6 | 134.1° | 140.0° |
| CL1 | C10 | C9 | C8 | 176.0° | 180.0° |
| CL1 | C10 | C9 | C11 | 178.0° | 180.0° |
| CL1 | C10 | C11 | C12 | 178.5° | 180.0° |
| CL1 | C10 | C9 | H9 | 4.0° | 0.0° |
| CL1 | C10 | C11 | H11 | 1.5° | 0.0° |
| C2 | N2 | C3 | C5 | 178.2° | 179.9° |
| C2 | N2 | C3 | C4 | 54.1° | 55.1° |
| C2 | N2 | C5 | C6 | 0.6° | 180.0° |
| N2 | C2 | C1 | H1 | 70.5° | 70.4° |
| N2 | C2 | C1 | H1A | 169.5° | 169.2° |
| N2 | C2 | H2 | H2A | 119.5° | 120.3° |
| C2 | N2 | C3 | H3 | 174.0° | 174.9° |
| C2 | N2 | C3 | H3A | 65.9° | 64.6° |
| F2 | C16 | C15 | C14 | 1.6° | 0.1° |
| F2 | C16 | C15 | C17 | 179.7° | 179.8° |
| F2 | C16 | C15 | C20 | 179.3° | 179.8° |
| F2 | C16 | C17 | C18 | 178.6° | 180.0° |
| F2 | C16 | C17 | H17 | 1.4° | 0.1° |
| N2 | C3 | C4 | H3 | 120.0° | 119.8° |
| N2 | C3 | C4 | H3A | 120.0° | 119.7° |
| C3 | N2 | C5 | C6 | 177.4° | 0.1° |
| C3 | N2 | C2 | H2 | 168.5° | 174.9° |
| C3 | N2 | C2 | H2A | 71.6° | 64.6° |
| N2 | C3 | H3 | H3A | 118.7° | 120.4° |
| N2 | C3 | C4 | H4 | 177.3° | 169.2° |
| N2 | C3 | C4 | H4A | 62.7° | 70.4° |
| C5 | N2 | C3 | C4 | 127.8° | 124.8° |
| N2 | C5 | C6 | N3 | 159.3° | 160.0° |
| N2 | C5 | C6 | C7 | 71.7° | 80.0° |
| C5 | N2 | C2 | H2 | 13.4° | 5.0° |
| C5 | N2 | C2 | H2A | 106.6° | 115.5° |
| C5 | N2 | C3 | H3 | 7.8° | 5.0° |
| C5 | N2 | C3 | H3A | 112.2° | 115.5° |
| N2 | C5 | C6 | H6 | 45.4° | 40.0° |
| O2 | C14 | C15 | C16 | 73.5° | 55.0° |
| O2 | C14 | C15 | C20 | 104.3° | 125.4° |
| C4 | C3 | H3 | H3A | 118.7° | 120.4° |
| C3 | C4 | H4 | H4A | 121.3° | 120.4° |
| N3 | C6 | C5 | C7 | 129.0° | 120.0° |
| N3 | C6 | C5 | H6 | 113.8° | 120.0° |
| N3 | C6 | C7 | H6 | 114.0° | 120.0° |
| N3 | C6 | C7 | C8 | 48.0° | 65.0° |
| C6 | N3 | HN3 | HN3A | 120.0° | 124.0° |
| N3 | C6 | C7 | H7 | 72.0° | 175.0° |
| N3 | C6 | C7 | H7A | 168.0° | 55.0° |
| C5 | C6 | C7 | H6 | 116.4° | 120.0° |
| C5 | C6 | C7 | C8 | 81.6° | 175.0° |
| C5 | C6 | N3 | HN3 | 180.0° | 176.0° |
| C5 | C6 | N3 | HN3A | 60.0° | 60.0° |
| C5 | C6 | C7 | H7 | 158.4° | 55.0° |
| C5 | C6 | C7 | H7A | 38.4° | 65.0° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 120.0° | 120.0° |
| C6 | C7 | C8 | C9 | 80.1° | 90.0° |
| C6 | C7 | C8 | C13 | 101.3° | 90.3° |
| C7 | C6 | N3 | HN3 | 52.5° | 64.0° |
| C7 | C6 | N3 | HN3A | 67.5° | 60.0° |
| C6 | C7 | H7 | H7A | 117.8° | 120.0° |
| C7 | C8 | C9 | C13 | 178.7° | 179.8° |
| C7 | C8 | C9 | C10 | 177.2° | 180.0° |
| C7 | C8 | C13 | C12 | 178.5° | 179.8° |
| C8 | C7 | C6 | H6 | 162.0° | 55.0° |
| C8 | C7 | H7 | H7A | 117.8° | 120.0° |
| C7 | C8 | C9 | H9 | 2.8° | 0.0° |
| C7 | C8 | C13 | H13 | 1.5° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 6.0° | 0.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.5° |
| C9 | C8 | C7 | H7 | 159.9° | 30.0° |
| C9 | C8 | C7 | H7A | 40.0° | 150.0° |
| C9 | C8 | C13 | H13 | 179.9° | 179.7° |
| C13 | C8 | C9 | C10 | 4.1° | 0.2° |
| C8 | C13 | C12 | C11 | 2.5° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.8° |
| C13 | C8 | C7 | H7 | 18.7° | 149.7° |
| C13 | C8 | C7 | H7A | 138.7° | 29.8° |
| C13 | C8 | C9 | H9 | 175.8° | 179.7° |
| C8 | C13 | C12 | H12 | 177.5° | 179.7° |
| C9 | C10 | C11 | C12 | 3.5° | 0.0° |
| C9 | C10 | C11 | H11 | 176.5° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.2° |
| C11 | C10 | C9 | H9 | 174.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.3° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | H13 | 177.5° | 179.7° |
| C13 | C12 | C11 | H11 | 179.3° | 179.7° |
| C14 | C15 | C16 | C20 | 177.8° | 179.6° |
| C14 | C15 | C16 | C17 | 178.7° | 180.0° |
| C14 | C15 | C20 | C19 | 179.3° | 179.7° |
| C14 | C15 | C20 | H20 | 0.7° | 0.0° |
| C15 | C16 | C17 | C18 | 1.0° | 0.2° |
| C16 | C15 | C20 | C19 | 1.6° | 0.6° |
| C15 | C16 | C17 | H17 | 179.0° | 179.9° |
| C16 | C15 | C20 | H20 | 178.5° | 179.7° |
| C20 | C15 | C16 | C17 | 1.0° | 0.4° |
| C15 | C20 | C19 | C18 | 0.1° | 0.6° |
| C15 | C20 | C19 | H20 | 180.0° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 2.5° | 0.1° |
| C16 | C17 | C18 | H18 | 177.5° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.9° | 0.4° |
| C19 | C18 | C17 | H17 | 177.5° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 179.7° |
| C20 | C19 | C18 | H18 | 178.1° | 179.7° |
| H1 | C1 | C2 | H2 | 49.5° | 49.4° |
| H1 | C1 | C2 | H2A | 169.5° | 169.9° |
| H1A | C1 | C2 | H2 | 70.5° | 71.1° |
| H1A | C1 | C2 | H2A | 49.5° | 49.5° |
| H3 | C3 | C4 | H4 | 62.7° | 71.0° |
| H3 | C3 | C4 | H4A | 57.3° | 49.4° |
| H3A | C3 | C4 | H4 | 57.3° | 49.5° |
| H3A | C3 | C4 | H4A | 177.3° | 169.9° |
| HN3 | N3 | C6 | H6 | 64.2° | 56.0° |
| HN3A | N3 | C6 | H6 | 175.7° | 180.0° |
| H6 | C6 | C7 | H7 | 42.0° | 65.0° |
| H6 | C6 | C7 | H7A | 78.0° | 175.0° |
| H11 | C11 | C12 | H12 | 0.7° | 0.0° |
| H12 | C12 | C13 | H13 | 2.5° | 0.0° |
| H17 | C17 | C18 | H18 | 2.5° | 0.0° |
