FOI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.37Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O9 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | C7 | sing | 1.47Å | 1.45Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | N14 | sing | 1.38Å | 1.36Å | |
| O9 | C8 | sing | 1.35Å | 1.38Å | Aromatic |
| C10 | C8 | sing | 1.42Å | 1.50Å | |
| O11 | C10 | doub | 1.22Å | 1.23Å | |
| C10 | O12 | sing | 1.35Å | 1.38Å | |
| C13 | O12 | sing | 1.43Å | 1.43Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| N14 | C15 | sing | 1.47Å | 1.41Å | |
| N14 | HN14 | sing | 1.01Å | 1.00Å | |
| C20 | C15 | sing | 1.51Å | 1.39Å | |
| C15 | C16 | sing | 1.51Å | 1.36Å | |
| C16 | C17 | doub | 1.33Å | 1.37Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.47Å | 1.36Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.48Å | 1.30Å | |
| C18 | C23 | doub | 1.38Å | 1.39Å | |
| C21 | C19 | sing | 1.47Å | 1.49Å | |
| C20 | C19 | doub | 1.34Å | 1.37Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.35Å | 1.53Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.41Å | 1.51Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | N24 | sing | 1.39Å | 1.30Å | |
| O25 | N24 | sing | 1.42Å | 1.40Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 121.1° | 121.2° |
| N2 | C1 | H1 | 119.4° | 119.4° |
| C1 | N2 | C3 | 118.8° | 122.6° |
| C6 | C1 | H1 | 119.5° | 119.4° |
| C1 | C6 | C5 | 118.4° | 118.7° |
| C1 | C6 | H6 | 120.8° | 120.7° |
| N2 | C3 | C4 | 120.3° | 120.4° |
| N2 | C3 | H3 | 119.9° | 119.8° |
| C4 | C3 | H3 | 119.9° | 119.8° |
| C3 | C4 | O9 | 126.0° | 133.8° |
| C3 | C4 | C5 | 121.2° | 118.3° |
| O9 | C4 | C5 | 112.7° | 108.0° |
| C4 | O9 | C8 | 106.0° | 111.1° |
| C4 | C5 | C6 | 120.1° | 118.9° |
| C4 | C5 | C7 | 106.0° | 105.9° |
| C6 | C5 | C7 | 133.9° | 135.2° |
| C5 | C6 | H6 | 120.8° | 120.7° |
| C5 | C7 | C8 | 105.4° | 105.7° |
| C5 | C7 | N14 | 129.7° | 127.1° |
| C8 | C7 | N14 | 124.8° | 127.1° |
| C7 | C8 | O9 | 109.9° | 109.3° |
| C7 | C8 | C10 | 134.6° | 125.4° |
| C7 | N14 | C15 | 131.3° | 111.0° |
| C7 | N14 | HN14 | 102.7° | 111.0° |
| O9 | C8 | C10 | 115.6° | 125.3° |
| C8 | C10 | O11 | 124.7° | 120.0° |
| C8 | C10 | O12 | 111.3° | 120.0° |
| O11 | C10 | O12 | 124.1° | 120.0° |
| C10 | O12 | C13 | 114.6° | 117.1° |
| O12 | C13 | H13 | 109.5° | 109.5° |
| O12 | C13 | H13A | 109.5° | 109.4° |
| O12 | C13 | H13B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.4° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| C15 | N14 | HN14 | 102.7° | 111.0° |
| N14 | C15 | C20 | 121.0° | 107.5° |
| N14 | C15 | C16 | 119.7° | 107.5° |
| N14 | C15 | H15 | 45.4° | 107.2° |
| C20 | C15 | C16 | 119.3° | 119.1° |
| C15 | C20 | C19 | 119.2° | 119.1° |
| C15 | C20 | H20 | 120.4° | 120.4° |
| C20 | C15 | H15 | 75.9° | 107.4° |
| C15 | C16 | C17 | 119.2° | 119.9° |
| C15 | C16 | H16 | 120.4° | 120.1° |
| C16 | C15 | H15 | 164.2° | 107.5° |
| C17 | C16 | H16 | 120.4° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.7° |
| C16 | C17 | H17 | 120.0° | 119.7° |
| C18 | C17 | H17 | 120.1° | 119.6° |
| C17 | C18 | C19 | 121.6° | 120.6° |
| C17 | C18 | C23 | 126.8° | 133.0° |
| C19 | C18 | C23 | 111.7° | 106.4° |
| C18 | C19 | C21 | 112.9° | 105.7° |
| C18 | C19 | C20 | 120.8° | 120.5° |
| C18 | C23 | C22 | 108.7° | 109.7° |
| C18 | C23 | N24 | 123.4° | 125.2° |
| C21 | C19 | C20 | 126.2° | 133.7° |
| C19 | C21 | C22 | 102.9° | 107.5° |
| C19 | C21 | H21 | 128.6° | 126.2° |
| C19 | C20 | H20 | 120.4° | 120.5° |
| C22 | C21 | H21 | 128.6° | 126.3° |
| C21 | C22 | C23 | 103.8° | 110.7° |
| C21 | C22 | H22 | 128.1° | 124.7° |
| C23 | C22 | H22 | 128.1° | 124.7° |
| C22 | C23 | N24 | 127.9° | 125.1° |
| C23 | N24 | O25 | 110.7° | 120.0° |
| C23 | N24 | HN24 | 109.1° | 120.0° |
| O25 | N24 | HN24 | 109.1° | 120.0° |
| N24 | O25 | HO25 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | N2 | C3 | C4 | 0.5° | 0.0° |
| C1 | N2 | C3 | H3 | 179.6° | 180.0° |
| N2 | C1 | C6 | C5 | 0.8° | 0.0° |
| N2 | C1 | C6 | H6 | 179.2° | 179.7° |
| C6 | C1 | N2 | C3 | 0.4° | 0.0° |
| C1 | C6 | C5 | C4 | 1.2° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | C7 | 179.6° | 180.0° |
| H1 | C1 | N2 | C3 | 179.6° | 179.7° |
| H1 | C1 | C6 | C5 | 179.2° | 179.7° |
| H1 | C1 | C6 | H6 | 0.8° | 0.0° |
| N2 | C3 | C4 | H3 | 180.0° | 179.9° |
| N2 | C3 | C4 | O9 | 179.6° | 179.9° |
| N2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C3 | C4 | O9 | C5 | 178.8° | 180.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C3 | C4 | C5 | C7 | 179.9° | 180.0° |
| C3 | C4 | O9 | C8 | 179.3° | 180.0° |
| H3 | C3 | C4 | O9 | 0.4° | 0.0° |
| H3 | C3 | C4 | C5 | 179.1° | 180.0° |
| O9 | C4 | C5 | C6 | 179.8° | 180.0° |
| O9 | C4 | C5 | C7 | 1.0° | 0.0° |
| C4 | O9 | C8 | C7 | 0.3° | 0.0° |
| C4 | O9 | C8 | C10 | 179.6° | 179.9° |
| C4 | C5 | C6 | C7 | 178.4° | 180.0° |
| C4 | C5 | C6 | H6 | 178.8° | 179.7° |
| C4 | C5 | C7 | C8 | 1.2° | 0.0° |
| C4 | C5 | C7 | N14 | 180.0° | 180.0° |
| C5 | C4 | O9 | C8 | 0.5° | 0.0° |
| C6 | C5 | C7 | C8 | 179.7° | 180.0° |
| C6 | C5 | C7 | N14 | 1.4° | 0.0° |
| C7 | C5 | C6 | H6 | 0.4° | 0.3° |
| C5 | C7 | C8 | N14 | 178.9° | 180.0° |
| C5 | C7 | C8 | O9 | 0.9° | 0.0° |
| C5 | C7 | C8 | C10 | 179.0° | 179.9° |
| C5 | C7 | N14 | C15 | 13.2° | 93.8° |
| C5 | C7 | N14 | HN14 | 133.2° | 30.1° |
| C7 | C8 | O9 | C10 | 179.9° | 179.9° |
| C7 | C8 | C10 | O11 | 179.1° | 5.5° |
| C7 | C8 | C10 | O12 | 1.6° | 174.6° |
| C8 | C7 | N14 | C15 | 168.1° | 86.2° |
| C8 | C7 | N14 | HN14 | 48.1° | 149.9° |
| N14 | C7 | C8 | O9 | 179.8° | 180.0° |
| N14 | C7 | C8 | C10 | 0.1° | 0.1° |
| C7 | N14 | C15 | HN14 | 120.0° | 124.0° |
| C7 | N14 | C15 | C20 | 40.2° | 144.4° |
| C7 | N14 | C15 | C16 | 139.7° | 86.2° |
| C7 | N14 | C15 | H15 | 47.0° | 29.1° |
| O9 | C8 | C10 | O11 | 1.0° | 174.7° |
| O9 | C8 | C10 | O12 | 178.3° | 5.2° |
| C8 | C10 | O11 | O12 | 179.2° | 179.9° |
| C8 | C10 | O12 | C13 | 179.4° | 179.9° |
| O11 | C10 | O12 | C13 | 0.1° | 0.0° |
| C10 | O12 | C13 | H13 | 180.0° | 180.0° |
| C10 | O12 | C13 | H13A | 60.0° | 60.0° |
| C10 | O12 | C13 | H13B | 60.0° | 60.0° |
| O12 | C13 | H13 | H13A | 120.0° | 120.0° |
| O12 | C13 | H13 | H13B | 120.0° | 120.0° |
| O12 | C13 | H13A | H13B | 120.0° | 120.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| N14 | C15 | C20 | C16 | 179.9° | 122.5° |
| N14 | C15 | C20 | H15 | 5.0° | 115.1° |
| N14 | C15 | C16 | H15 | 18.0° | 115.1° |
| N14 | C15 | C16 | C17 | 179.7° | 122.5° |
| N14 | C15 | C16 | H16 | 0.2° | 57.5° |
| N14 | C15 | C20 | C19 | 179.8° | 122.4° |
| N14 | C15 | C20 | H20 | 0.2° | 57.4° |
| HN14 | N14 | C15 | C20 | 79.8° | 91.7° |
| HN14 | N14 | C15 | C16 | 100.3° | 37.8° |
| HN14 | N14 | C15 | H15 | 72.9° | 153.1° |
| C20 | C15 | C16 | H15 | 162.1° | 122.4° |
| C20 | C15 | C16 | C17 | 0.3° | 0.0° |
| C20 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C20 | C19 | C18 | 0.8° | 0.1° |
| C15 | C20 | C19 | C21 | 179.8° | 180.0° |
| C15 | C20 | C19 | H20 | 180.0° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.9° | 0.0° |
| C15 | C16 | C17 | H17 | 179.1° | 180.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.1° |
| C16 | C15 | C20 | H20 | 179.7° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.5° | 0.0° |
| C16 | C17 | C18 | C23 | 179.6° | 179.9° |
| C17 | C16 | C15 | H15 | 161.8° | 122.4° |
| H16 | C16 | C17 | C18 | 179.1° | 180.0° |
| H16 | C16 | C17 | H17 | 0.9° | 0.0° |
| H16 | C16 | C15 | H15 | 18.2° | 57.5° |
| C17 | C18 | C19 | C23 | 178.3° | 179.9° |
| C17 | C18 | C19 | C21 | 179.4° | 180.0° |
| C17 | C18 | C19 | C20 | 1.5° | 0.1° |
| C17 | C18 | C23 | C22 | 179.4° | 180.0° |
| C17 | C18 | C23 | N24 | 1.8° | 0.1° |
| H17 | C17 | C18 | C19 | 178.5° | 180.0° |
| H17 | C17 | C18 | C23 | 0.5° | 0.1° |
| C18 | C19 | C21 | C20 | 179.0° | 179.9° |
| C18 | C19 | C20 | H20 | 179.2° | 180.0° |
| C18 | C19 | C21 | C22 | 0.6° | 0.1° |
| C18 | C19 | C21 | H21 | 179.4° | 180.0° |
| C19 | C18 | C23 | C22 | 1.2° | 0.1° |
| C19 | C18 | C23 | N24 | 180.0° | 180.0° |
| C23 | C18 | C19 | C21 | 1.1° | 0.1° |
| C23 | C18 | C19 | C20 | 179.8° | 180.0° |
| C18 | C23 | C22 | C21 | 0.8° | 0.0° |
| C18 | C23 | C22 | N24 | 178.7° | 179.9° |
| C18 | C23 | C22 | H22 | 179.2° | 180.0° |
| C18 | C23 | N24 | O25 | 179.3° | 0.1° |
| C18 | C23 | N24 | HN24 | 60.7° | 179.9° |
| C21 | C19 | C20 | H20 | 0.2° | 0.2° |
| C19 | C21 | C22 | H21 | 180.0° | 179.9° |
| C19 | C21 | C22 | C23 | 0.2° | 0.0° |
| C19 | C21 | C22 | H22 | 179.8° | 180.0° |
| C20 | C19 | C21 | C22 | 179.6° | 179.9° |
| C20 | C19 | C21 | H21 | 0.4° | 0.2° |
| C19 | C20 | C15 | H15 | 174.8° | 122.5° |
| H20 | C20 | C15 | H15 | 5.2° | 57.6° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | N24 | 179.5° | 179.9° |
| H21 | C21 | C22 | C23 | 179.8° | 179.9° |
| H21 | C21 | C22 | H22 | 0.2° | 0.1° |
| C22 | C23 | N24 | O25 | 0.8° | 179.9° |
| C22 | C23 | N24 | HN24 | 120.8° | 0.1° |
| H22 | C22 | C23 | N24 | 0.5° | 0.1° |
| C23 | N24 | O25 | HN24 | 120.0° | 180.0° |
| C23 | N24 | O25 | HO25 | 180.0° | 180.0° |
| HN24 | N24 | O25 | HO25 | 60.0° | 0.0° |
