3V0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| F1 | C14 | sing | 1.35Å | 1.34Å | |
| I1 | C12 | sing | 2.09Å | 2.10Å | |
| C3 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | O1 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | O1 | sing | 1.34Å | 1.42Å | Aromatic |
| C5 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | N2 | sing | 1.35Å | 1.32Å | |
| O3 | N2 | sing | 1.42Å | 1.36Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O2 | C8 | doub | 1.22Å | 1.22Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | N3 | sing | 1.40Å | 1.38Å | |
| N3 | C7 | sing | 1.39Å | 1.38Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| O3 | C15 | sing | 1.43Å | 1.43Å | |
| C7 | C4 | sing | 1.47Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| O4 | C16 | sing | 1.43Å | 1.45Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | C17 | sing | 1.43Å | 1.43Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C7 | C6 | doub | 1.38Å | 1.48Å | Aromatic |
| C8 | C6 | sing | 1.42Å | 1.48Å | |
| C14 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 119.9° | 121.5° |
| N1 | C1 | H1 | 120.0° | 119.2° |
| C1 | N1 | C3 | 123.1° | 122.1° |
| C2 | C1 | H1 | 120.1° | 119.3° |
| C1 | C2 | C5 | 118.4° | 119.0° |
| C1 | C2 | H2 | 120.8° | 120.5° |
| F1 | C14 | C9 | 121.8° | 120.0° |
| F1 | C14 | C13 | 116.6° | 120.1° |
| I1 | C12 | C11 | 122.4° | 119.9° |
| I1 | C12 | C13 | 117.7° | 119.9° |
| N1 | C3 | C4 | 118.8° | 120.0° |
| N1 | C3 | H3 | 120.6° | 119.9° |
| C6 | O1 | C5 | 103.9° | 111.1° |
| O1 | C6 | C7 | 109.6° | 109.3° |
| O1 | C6 | C8 | 122.6° | 125.3° |
| O1 | C5 | C2 | 124.7° | 134.0° |
| O1 | C5 | C4 | 114.7° | 108.1° |
| C5 | C2 | H2 | 120.8° | 120.6° |
| C2 | C5 | C4 | 120.5° | 117.9° |
| C8 | N2 | O3 | 118.7° | 120.0° |
| C8 | N2 | HN2 | 120.7° | 120.0° |
| N2 | C8 | O2 | 122.1° | 120.0° |
| N2 | C8 | C6 | 119.4° | 120.0° |
| O3 | N2 | HN2 | 120.6° | 120.0° |
| N2 | O3 | C15 | 118.7° | 114.0° |
| O2 | C8 | C6 | 118.4° | 120.0° |
| C4 | C3 | H3 | 120.6° | 120.0° |
| C3 | C4 | C7 | 136.8° | 134.8° |
| C3 | C4 | C5 | 119.3° | 119.4° |
| C9 | N3 | C7 | 129.7° | 120.0° |
| C9 | N3 | HN3 | 115.1° | 120.0° |
| N3 | C9 | C14 | 118.8° | 120.1° |
| N3 | C9 | C10 | 123.5° | 120.1° |
| C7 | N3 | HN3 | 115.2° | 120.0° |
| N3 | C7 | C4 | 134.3° | 127.2° |
| N3 | C7 | C6 | 117.8° | 127.1° |
| O3 | C15 | C16 | 112.0° | 109.4° |
| O3 | C15 | H15 | 108.8° | 109.5° |
| O3 | C15 | H15A | 108.9° | 109.5° |
| C7 | C4 | C5 | 104.0° | 105.8° |
| C4 | C7 | C6 | 107.7° | 105.7° |
| C16 | O4 | HO4 | 109.5° | 114.0° |
| O4 | C16 | C15 | 113.1° | 109.5° |
| O4 | C16 | C17 | 110.3° | 109.5° |
| O4 | C16 | H16 | 109.6° | 109.5° |
| C17 | O5 | HO5 | 109.5° | 114.0° |
| O5 | C17 | C16 | 108.4° | 109.4° |
| O5 | C17 | H17 | 109.7° | 109.5° |
| O5 | C17 | H17A | 109.8° | 109.5° |
| C7 | C6 | C8 | 127.7° | 125.4° |
| C14 | C9 | C10 | 117.7° | 119.8° |
| C9 | C14 | C13 | 121.6° | 119.9° |
| C9 | C10 | C11 | 121.1° | 120.0° |
| C9 | C10 | H10 | 119.5° | 120.0° |
| C11 | C10 | H10 | 119.5° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | C13 | 120.0° | 120.2° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C14 | C13 | H13 | 120.0° | 119.9° |
| C16 | C15 | H15 | 108.8° | 109.5° |
| C16 | C15 | H15A | 108.8° | 109.5° |
| C15 | C16 | C17 | 106.6° | 109.4° |
| C15 | C16 | H16 | 108.5° | 109.4° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| C17 | C16 | H16 | 108.6° | 109.5° |
| C16 | C17 | H17 | 109.8° | 109.4° |
| C16 | C17 | H17A | 109.7° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H1 | 180.0° | 179.8° |
| N1 | C1 | C2 | C5 | 0.7° | 0.2° |
| N1 | C1 | C2 | H2 | 179.3° | 179.7° |
| C1 | N1 | C3 | C4 | 0.7° | 0.0° |
| C1 | N1 | C3 | H3 | 179.3° | 180.0° |
| C2 | C1 | N1 | C3 | 1.2° | 0.0° |
| C1 | C2 | C5 | O1 | 178.8° | 179.8° |
| C1 | C2 | C5 | H2 | 180.0° | 180.0° |
| C1 | C2 | C5 | C4 | 0.1° | 0.5° |
| H1 | C1 | N1 | C3 | 178.8° | 179.8° |
| H1 | C1 | C2 | C5 | 179.3° | 180.0° |
| H1 | C1 | C2 | H2 | 0.7° | 0.1° |
| F1 | C14 | C9 | N3 | 2.5° | 0.2° |
| F1 | C14 | C9 | C13 | 179.8° | 179.4° |
| F1 | C14 | C9 | C10 | 179.5° | 179.9° |
| F1 | C14 | C13 | C12 | 179.6° | 180.0° |
| F1 | C14 | C13 | H13 | 0.4° | 0.2° |
| I1 | C12 | C11 | C10 | 179.7° | 180.0° |
| I1 | C12 | C11 | C13 | 178.6° | 180.0° |
| I1 | C12 | C11 | H11 | 0.3° | 0.0° |
| I1 | C12 | C13 | C14 | 179.2° | 179.7° |
| I1 | C12 | C13 | H13 | 0.8° | 0.1° |
| N1 | C3 | C4 | H3 | 180.0° | 180.0° |
| N1 | C3 | C4 | C7 | 179.0° | 179.9° |
| N1 | C3 | C4 | C5 | 0.2° | 0.2° |
| C6 | O1 | C5 | C2 | 179.6° | 179.5° |
| O1 | C6 | C8 | N2 | 16.0° | 8.5° |
| O1 | C6 | C8 | O2 | 161.3° | 171.5° |
| O1 | C6 | C7 | N3 | 178.4° | 179.8° |
| O1 | C6 | C7 | C4 | 1.4° | 0.2° |
| C6 | O1 | C5 | C4 | 0.9° | 0.1° |
| O1 | C6 | C7 | C8 | 177.0° | 179.9° |
| O1 | C5 | C2 | C4 | 178.7° | 179.4° |
| O1 | C5 | C2 | H2 | 1.2° | 0.1° |
| O1 | C5 | C4 | C3 | 179.4° | 180.0° |
| O1 | C5 | C4 | C7 | 0.0° | 0.2° |
| C5 | O1 | C6 | C7 | 1.3° | 0.1° |
| C5 | O1 | C6 | C8 | 178.5° | 180.0° |
| C2 | C5 | C4 | C3 | 0.6° | 0.5° |
| C2 | C5 | C4 | C7 | 178.8° | 179.7° |
| H2 | C2 | C5 | C4 | 179.8° | 179.5° |
| C8 | N2 | O3 | HN2 | 180.0° | 180.0° |
| N2 | C8 | O2 | C6 | 177.2° | 180.0° |
| C8 | N2 | O3 | C15 | 124.1° | 180.0° |
| N2 | C8 | C6 | C7 | 167.4° | 171.5° |
| O3 | N2 | C8 | O2 | 1.4° | 0.0° |
| O3 | N2 | C8 | C6 | 178.6° | 180.0° |
| N2 | O3 | C15 | C16 | 154.1° | 180.0° |
| N2 | O3 | C15 | H15 | 85.5° | 60.0° |
| N2 | O3 | C15 | H15A | 33.7° | 60.0° |
| HN2 | N2 | C8 | O2 | 178.6° | 180.0° |
| HN2 | N2 | O3 | C15 | 56.0° | 0.0° |
| HN2 | N2 | C8 | C6 | 1.5° | 0.0° |
| O2 | C8 | C6 | C7 | 15.3° | 8.5° |
| C3 | C4 | C7 | N3 | 3.7° | 0.0° |
| C3 | C4 | C7 | C5 | 179.2° | 179.7° |
| C3 | C4 | C7 | C6 | 180.0° | 180.0° |
| H3 | C3 | C4 | C7 | 1.0° | 0.1° |
| H3 | C3 | C4 | C5 | 179.8° | 179.8° |
| C9 | N3 | C7 | HN3 | 180.0° | 180.0° |
| C9 | N3 | C7 | C4 | 50.3° | 56.0° |
| C9 | N3 | C7 | C6 | 125.8° | 124.0° |
| N3 | C9 | C14 | C10 | 178.0° | 179.8° |
| N3 | C9 | C10 | C11 | 178.2° | 180.0° |
| N3 | C9 | C10 | H10 | 1.8° | 0.1° |
| N3 | C9 | C14 | C13 | 177.7° | 179.7° |
| N3 | C7 | C4 | C6 | 176.3° | 180.0° |
| N3 | C7 | C4 | C5 | 177.1° | 179.8° |
| N3 | C7 | C6 | C8 | 4.6° | 0.1° |
| C7 | N3 | C9 | C14 | 176.3° | 171.3° |
| C7 | N3 | C9 | C10 | 5.9° | 8.5° |
| HN3 | N3 | C7 | C4 | 129.7° | 124.0° |
| HN3 | N3 | C7 | C6 | 54.2° | 56.0° |
| HN3 | N3 | C9 | C14 | 3.7° | 8.7° |
| HN3 | N3 | C9 | C10 | 174.1° | 171.5° |
| O3 | C15 | C16 | O4 | 61.9° | 65.0° |
| O3 | C15 | C16 | H15 | 120.4° | 120.0° |
| O3 | C15 | C16 | H15A | 120.4° | 120.0° |
| O3 | C15 | H15 | H15A | 118.9° | 120.0° |
| O3 | C15 | C16 | C17 | 176.7° | 175.0° |
| O3 | C15 | C16 | H16 | 59.9° | 55.0° |
| C4 | C7 | C6 | C8 | 178.4° | 179.9° |
| C5 | C4 | C7 | C6 | 0.8° | 0.3° |
| O4 | C16 | C17 | O5 | 24.6° | 65.0° |
| O4 | C16 | C15 | C17 | 121.4° | 120.0° |
| O4 | C16 | C15 | H16 | 121.8° | 120.0° |
| O4 | C16 | C15 | H15 | 177.7° | 175.0° |
| O4 | C16 | C15 | H15A | 58.5° | 55.0° |
| O4 | C16 | C17 | H16 | 120.1° | 120.1° |
| O4 | C16 | C17 | H17 | 144.5° | 55.0° |
| O4 | C16 | C17 | H17A | 95.2° | 175.0° |
| HO4 | O4 | C16 | C15 | 180.0° | 60.0° |
| HO4 | O4 | C16 | C17 | 60.7° | 59.9° |
| HO4 | O4 | C16 | H16 | 58.8° | 180.0° |
| O5 | C17 | C16 | C15 | 98.5° | 175.0° |
| O5 | C17 | C16 | H17 | 119.8° | 120.0° |
| O5 | C17 | C16 | H17A | 119.9° | 120.0° |
| O5 | C17 | C16 | H16 | 144.7° | 55.1° |
| O5 | C17 | H17 | H17A | 120.5° | 120.0° |
| HO5 | O5 | C17 | C16 | 180.0° | 179.9° |
| HO5 | O5 | C17 | H17 | 60.2° | 60.1° |
| HO5 | O5 | C17 | H17A | 60.1° | 59.9° |
| C14 | C9 | C10 | C11 | 0.3° | 0.2° |
| C14 | C9 | C10 | H10 | 179.7° | 179.7° |
| C9 | C14 | C13 | C12 | 0.2° | 0.6° |
| C9 | C14 | C13 | H13 | 179.8° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.9° | 0.1° |
| C9 | C10 | C11 | H11 | 179.1° | 180.0° |
| C10 | C9 | C14 | C13 | 0.3° | 0.5° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.0° | 0.0° |
| H10 | C10 | C11 | C12 | 179.1° | 180.0° |
| H10 | C10 | C11 | H11 | 0.9° | 0.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.3° |
| C11 | C12 | C13 | H13 | 179.5° | 179.9° |
| H11 | C11 | C12 | C13 | 179.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C16 | C15 | H15 | H15A | 118.8° | 120.0° |
| C15 | C16 | C17 | H16 | 116.7° | 119.9° |
| C15 | C16 | C17 | H17 | 21.3° | 65.0° |
| C15 | C16 | C17 | H17A | 141.6° | 55.0° |
| H15 | C15 | C16 | C17 | 56.3° | 55.0° |
| H15 | C15 | C16 | H16 | 60.5° | 65.0° |
| H15A | C15 | C16 | C17 | 62.9° | 65.0° |
| H15A | C15 | C16 | H16 | 179.8° | 175.0° |
| C16 | C17 | H17 | H17A | 120.5° | 120.0° |
| H16 | C16 | C17 | H17 | 95.4° | 175.0° |
| H16 | C16 | C17 | H17A | 24.9° | 64.9° |
