34I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N10 | C2 | sing | 1.40Å | 1.37Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.50Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| O26 | C9 | doub | 1.21Å | 1.23Å | |
| C9 | N10 | sing | 1.35Å | 1.35Å | |
| C11 | N10 | sing | 1.46Å | 1.46Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | N14 | sing | 1.35Å | 1.27Å | |
| C12 | O13 | doub | 1.21Å | 1.22Å | |
| N14 | C15 | sing | 1.39Å | 1.37Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C15 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
| C15 | S16 | sing | 1.76Å | 1.64Å | Aromatic |
| S16 | C17 | sing | 1.76Å | 1.65Å | Aromatic |
| C18 | C17 | doub | 1.35Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.45Å | 1.49Å | Aromatic |
| C18 | C25 | sing | 1.43Å | 1.34Å | |
| C20 | C19 | sing | 1.47Å | 1.49Å | Aromatic |
| N24 | C20 | doub | 1.32Å | 1.34Å | Aromatic |
| N21 | C20 | sing | 1.36Å | 1.34Å | Aromatic |
| N22 | N21 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | N22 | doub | 1.31Å | 1.36Å | Aromatic |
| C23 | N24 | sing | 1.33Å | 1.35Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | N27 | trip | 1.14Å | 1.16Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 119.9° |
| C2 | C1 | H1 | 119.7° | 120.1° |
| C1 | C2 | N10 | 120.3° | 120.2° |
| C1 | C2 | C3 | 119.3° | 119.8° |
| C6 | C1 | H1 | 119.7° | 120.1° |
| C1 | C6 | C5 | 119.8° | 120.1° |
| C1 | C6 | H6 | 120.1° | 119.9° |
| N10 | C2 | C3 | 120.4° | 120.0° |
| C2 | N10 | C9 | 120.3° | 120.4° |
| C2 | N10 | C11 | 114.7° | 119.8° |
| C2 | C3 | C7 | 119.5° | 119.8° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C7 | C3 | C4 | 120.1° | 120.2° |
| C3 | C7 | C8 | 107.5° | 109.6° |
| C3 | C7 | H7 | 110.1° | 109.4° |
| C3 | C7 | H7A | 110.1° | 109.4° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C5 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | C6 | 119.9° | 120.1° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.0° | 119.9° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C8 | C7 | H7 | 110.2° | 109.5° |
| C8 | C7 | H7A | 110.1° | 109.5° |
| C7 | C8 | C9 | 110.8° | 109.9° |
| C7 | C8 | H8 | 109.0° | 109.4° |
| C7 | C8 | H8A | 109.1° | 109.4° |
| H7 | C7 | H7A | 108.8° | 109.4° |
| C9 | C8 | H8 | 109.1° | 109.4° |
| C9 | C8 | H8A | 109.0° | 109.4° |
| C8 | C9 | O26 | 117.5° | 119.6° |
| C8 | C9 | N10 | 119.1° | 120.8° |
| H8 | C8 | H8A | 109.9° | 109.3° |
| O26 | C9 | N10 | 123.4° | 119.6° |
| C9 | N10 | C11 | 125.0° | 119.8° |
| N10 | C11 | C12 | 115.3° | 109.5° |
| N10 | C11 | H11 | 107.6° | 109.5° |
| N10 | C11 | H11A | 107.5° | 109.5° |
| C12 | C11 | H11 | 107.6° | 109.5° |
| C12 | C11 | H11A | 107.6° | 109.4° |
| C11 | C12 | N14 | 118.5° | 120.0° |
| C11 | C12 | O13 | 117.8° | 120.0° |
| H11 | C11 | H11A | 111.3° | 109.4° |
| N14 | C12 | O13 | 123.7° | 120.0° |
| C12 | N14 | C15 | 124.2° | 120.0° |
| C12 | N14 | HN14 | 117.9° | 120.0° |
| C15 | N14 | HN14 | 117.9° | 120.0° |
| N14 | C15 | C19 | 125.0° | 124.9° |
| N14 | C15 | S16 | 126.1° | 124.8° |
| C19 | C15 | S16 | 108.9° | 110.3° |
| C15 | C19 | C18 | 109.8° | 113.2° |
| C15 | C19 | C20 | 124.9° | 123.4° |
| C15 | S16 | C17 | 101.4° | 92.2° |
| S16 | C17 | C18 | 105.0° | 110.7° |
| S16 | C17 | H17 | 127.5° | 124.7° |
| C18 | C17 | H17 | 127.5° | 124.6° |
| C17 | C18 | C19 | 114.9° | 113.6° |
| C17 | C18 | C25 | 121.3° | 123.2° |
| C19 | C18 | C25 | 123.8° | 123.2° |
| C18 | C19 | C20 | 125.3° | 123.4° |
| C18 | C25 | N27 | 176.5° | 179.9° |
| C19 | C20 | N24 | 122.3° | 126.2° |
| C19 | C20 | N21 | 123.0° | 126.2° |
| N24 | C20 | N21 | 114.7° | 107.6° |
| C20 | N24 | C23 | 104.5° | 109.8° |
| C20 | N21 | N22 | 102.9° | 106.2° |
| C20 | N21 | HN21 | 128.5° | 127.0° |
| N21 | N22 | C23 | 108.2° | 107.1° |
| N22 | N21 | HN21 | 128.6° | 126.8° |
| N22 | C23 | N24 | 109.7° | 109.4° |
| N22 | C23 | H23 | 125.1° | 125.3° |
| N24 | C23 | H23 | 125.2° | 125.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C1 | C2 | N10 | C3 | 178.6° | 180.0° |
| C1 | C2 | C3 | C7 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | H6 | 179.7° | 179.6° |
| C1 | C2 | N10 | C9 | 157.4° | 161.5° |
| C1 | C2 | N10 | C11 | 25.2° | 18.5° |
| C6 | C1 | C2 | N10 | 179.3° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| H1 | C1 | C2 | N10 | 0.7° | 0.4° |
| H1 | C1 | C2 | C3 | 179.3° | 179.7° |
| H1 | C1 | C6 | C5 | 179.8° | 179.6° |
| H1 | C1 | C6 | H6 | 0.3° | 0.0° |
| N10 | C2 | C3 | C7 | 1.2° | 0.0° |
| N10 | C2 | C3 | C4 | 179.5° | 180.0° |
| C2 | N10 | C9 | C8 | 4.8° | 0.9° |
| C2 | N10 | C9 | O26 | 175.9° | 179.1° |
| C2 | N10 | C9 | C11 | 177.1° | 179.9° |
| C2 | N10 | C11 | C12 | 111.4° | 90.1° |
| C2 | N10 | C11 | H11 | 128.6° | 30.0° |
| C2 | N10 | C11 | H11A | 8.6° | 150.0° |
| C2 | C3 | C7 | C4 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.1° |
| C2 | C3 | C4 | H4 | 179.4° | 179.9° |
| C2 | C3 | C7 | C8 | 36.2° | 33.9° |
| C2 | C3 | C7 | H7 | 156.2° | 86.1° |
| C2 | C3 | C7 | H7A | 83.8° | 154.0° |
| C3 | C2 | N10 | C9 | 24.1° | 18.4° |
| C3 | C2 | N10 | C11 | 153.3° | 161.5° |
| C7 | C3 | C4 | C5 | 179.9° | 180.0° |
| C7 | C3 | C4 | H4 | 0.1° | 0.0° |
| C3 | C7 | C8 | H7 | 120.0° | 120.0° |
| C3 | C7 | C8 | H7A | 120.0° | 120.0° |
| C3 | C7 | H7 | H7A | 120.8° | 119.9° |
| C3 | C7 | C8 | C9 | 51.0° | 48.6° |
| C3 | C7 | C8 | H8 | 69.0° | 168.7° |
| C3 | C7 | C8 | H8A | 171.0° | 71.6° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C7 | C8 | 143.2° | 146.1° |
| C4 | C3 | C7 | H7 | 23.1° | 93.9° |
| C4 | C3 | C7 | H7A | 96.9° | 26.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.4° |
| C8 | C7 | H7 | H7A | 120.8° | 120.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.1° |
| C7 | C8 | C9 | H8A | 120.0° | 120.2° |
| C7 | C8 | H8 | H8A | 119.5° | 119.8° |
| C7 | C8 | C9 | O26 | 145.2° | 144.8° |
| C7 | C8 | C9 | N10 | 34.1° | 35.2° |
| H7 | C7 | C8 | C9 | 171.0° | 71.4° |
| H7 | C7 | C8 | H8 | 51.0° | 48.7° |
| H7 | C7 | C8 | H8A | 69.0° | 168.4° |
| H7A | C7 | C8 | C9 | 69.0° | 168.6° |
| H7A | C7 | C8 | H8 | 171.0° | 71.3° |
| H7A | C7 | C8 | H8A | 51.0° | 48.4° |
| C9 | C8 | H8 | H8A | 119.5° | 119.8° |
| C8 | C9 | O26 | N10 | 179.3° | 179.9° |
| C8 | C9 | N10 | C11 | 172.3° | 179.1° |
| H8 | C8 | C9 | O26 | 94.8° | 24.7° |
| H8 | C8 | C9 | N10 | 85.9° | 155.4° |
| H8A | C8 | C9 | O26 | 25.2° | 95.0° |
| H8A | C8 | C9 | N10 | 154.1° | 84.9° |
| O26 | C9 | N10 | C11 | 7.0° | 0.8° |
| C9 | N10 | C11 | C12 | 71.3° | 90.0° |
| C9 | N10 | C11 | H11 | 48.7° | 149.9° |
| C9 | N10 | C11 | H11A | 168.7° | 30.0° |
| N10 | C11 | C12 | H11 | 120.0° | 120.1° |
| N10 | C11 | C12 | H11A | 120.0° | 120.0° |
| N10 | C11 | H11 | H11A | 117.6° | 120.0° |
| N10 | C11 | C12 | N14 | 23.7° | 180.0° |
| N10 | C11 | C12 | O13 | 157.4° | 0.0° |
| C12 | C11 | H11 | H11A | 117.6° | 119.9° |
| C11 | C12 | N14 | O13 | 178.8° | 179.9° |
| C11 | C12 | N14 | C15 | 179.4° | 180.0° |
| C11 | C12 | N14 | HN14 | 0.6° | 0.1° |
| H11 | C11 | C12 | N14 | 96.3° | 59.9° |
| H11 | C11 | C12 | O13 | 82.5° | 120.0° |
| H11A | C11 | C12 | N14 | 143.7° | 60.0° |
| H11A | C11 | C12 | O13 | 37.5° | 120.0° |
| C12 | N14 | C15 | HN14 | 180.0° | 179.9° |
| C12 | N14 | C15 | C19 | 179.9° | 180.0° |
| C12 | N14 | C15 | S16 | 0.3° | 0.4° |
| O13 | C12 | N14 | C15 | 0.6° | 0.1° |
| O13 | C12 | N14 | HN14 | 179.4° | 179.9° |
| N14 | C15 | C19 | S16 | 179.8° | 179.7° |
| N14 | C15 | S16 | C17 | 179.9° | 179.9° |
| N14 | C15 | C19 | C18 | 179.8° | 179.9° |
| N14 | C15 | C19 | C20 | 0.6° | 0.0° |
| HN14 | N14 | C15 | C19 | 0.1° | 0.1° |
| HN14 | N14 | C15 | S16 | 179.7° | 179.7° |
| C19 | C15 | S16 | C17 | 0.1° | 0.2° |
| C15 | C19 | C18 | C17 | 0.5° | 0.4° |
| C15 | C19 | C18 | C20 | 179.3° | 179.9° |
| C15 | C19 | C18 | C25 | 179.9° | 179.8° |
| C15 | C19 | C20 | N24 | 24.6° | 0.3° |
| C15 | C19 | C20 | N21 | 156.3° | 180.0° |
| C15 | S16 | C17 | C18 | 0.1° | 0.0° |
| C15 | S16 | C17 | H17 | 179.9° | 179.9° |
| S16 | C15 | C19 | C18 | 0.4° | 0.4° |
| S16 | C15 | C19 | C20 | 179.6° | 179.7° |
| S16 | C17 | C18 | H17 | 180.0° | 179.9° |
| S16 | C17 | C18 | C19 | 0.4° | 0.2° |
| S16 | C17 | C18 | C25 | 180.0° | 179.9° |
| C17 | C18 | C19 | C25 | 179.6° | 179.8° |
| C17 | C18 | C19 | C20 | 179.8° | 179.7° |
| C17 | C18 | C25 | N27 | 77.4° | 64.2° |
| H17 | C17 | C18 | C19 | 179.6° | 179.8° |
| H17 | C17 | C18 | C25 | 0.0° | 0.0° |
| C18 | C19 | C20 | N24 | 154.6° | 179.8° |
| C18 | C19 | C20 | N21 | 24.5° | 0.1° |
| C19 | C18 | C25 | N27 | 102.2° | 115.6° |
| C25 | C18 | C19 | C20 | 0.6° | 0.2° |
| C19 | C20 | N24 | N21 | 179.2° | 179.8° |
| C19 | C20 | N21 | N22 | 179.6° | 180.0° |
| C19 | C20 | N24 | C23 | 179.6° | 179.9° |
| C19 | C20 | N21 | HN21 | 0.4° | 0.0° |
| N24 | C20 | N21 | N22 | 0.4° | 0.2° |
| C20 | N24 | C23 | N22 | 0.3° | 0.4° |
| C20 | N24 | C23 | H23 | 179.7° | 179.8° |
| N24 | C20 | N21 | HN21 | 179.6° | 179.7° |
| C20 | N21 | N22 | HN21 | 180.0° | 180.0° |
| C20 | N21 | N22 | C23 | 0.2° | 0.0° |
| N21 | C20 | N24 | C23 | 0.5° | 0.4° |
| N21 | N22 | C23 | N24 | 0.1° | 0.2° |
| N21 | N22 | C23 | H23 | 179.9° | 179.9° |
| N22 | C23 | N24 | H23 | 180.0° | 179.8° |
| C23 | N22 | N21 | HN21 | 179.8° | 180.0° |
