5C2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.34Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.33Å | Aromatic |
| C12 | S13 | sing | 1.76Å | 1.65Å | Aromatic |
| O7 | C6 | sing | 1.35Å | 1.36Å | Aromatic |
| O7 | C8 | sing | 1.35Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.33Å | |
| C9 | S13 | sing | 1.76Å | 1.63Å | Aromatic |
| C6 | C5 | doub | 1.34Å | 1.33Å | Aromatic |
| C8 | N14 | doub | 1.31Å | 1.33Å | Aromatic |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C5 | N14 | sing | 1.34Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C2 | C15 | sing | 1.48Å | 1.40Å | |
| C2 | N3 | sing | 1.35Å | 1.35Å | |
| C26 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C26 | N25 | sing | 1.31Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.47Å | 1.45Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| N25 | C24 | doub | 1.33Å | 1.33Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.33Å | Aromatic |
| C24 | C17 | sing | 1.41Å | 1.33Å | Aromatic |
| C24 | N20 | sing | 1.37Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.46Å | 1.32Å | Aromatic |
| N20 | C21 | sing | 1.46Å | 1.48Å | |
| N20 | N19 | sing | 1.40Å | 1.19Å | Aromatic |
| C21 | C23 | sing | 1.53Å | 1.53Å | |
| C18 | N19 | doub | 1.30Å | 1.33Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 113.9° | 115.2° |
| C11 | C10 | C9 | 113.5° | 114.5° |
| C11 | C10 | H5 | 123.3° | 122.8° |
| C10 | C11 | H17 | 123.0° | 122.4° |
| C11 | C12 | S13 | 108.0° | 110.0° |
| C11 | C12 | H16 | 126.0° | 125.0° |
| C12 | C11 | H17 | 123.0° | 122.4° |
| C10 | C9 | C8 | 123.8° | 125.4° |
| C10 | C9 | S13 | 109.4° | 109.3° |
| C9 | C10 | H5 | 123.2° | 122.7° |
| C12 | S13 | C9 | 95.2° | 91.1° |
| S13 | C12 | H16 | 126.0° | 125.0° |
| C6 | O7 | C8 | 105.7° | 107.6° |
| O7 | C6 | C5 | 107.2° | 107.4° |
| O7 | C6 | H4 | 126.4° | 126.3° |
| O7 | C8 | C9 | 123.5° | 125.7° |
| O7 | C8 | N14 | 110.4° | 108.5° |
| C8 | C9 | S13 | 126.8° | 125.3° |
| C9 | C8 | N14 | 126.1° | 125.8° |
| C6 | C5 | N14 | 110.9° | 107.9° |
| C6 | C5 | C4 | 124.0° | 126.1° |
| C5 | C6 | H4 | 126.4° | 126.3° |
| C8 | N14 | C5 | 105.8° | 108.6° |
| O1 | C2 | C15 | 120.2° | 120.0° |
| O1 | C2 | N3 | 123.0° | 120.0° |
| N14 | C5 | C4 | 125.1° | 126.1° |
| C5 | C4 | N3 | 107.4° | 109.5° |
| C5 | C4 | H2 | 110.0° | 109.5° |
| C5 | C4 | H3 | 110.0° | 109.5° |
| C15 | C2 | N3 | 116.8° | 120.0° |
| C2 | C15 | C26 | 120.5° | 120.4° |
| C2 | C15 | C16 | 122.1° | 120.4° |
| C2 | N3 | C4 | 123.5° | 120.0° |
| C2 | N3 | H1 | 118.2° | 120.0° |
| C15 | C26 | N25 | 119.4° | 121.4° |
| C26 | C15 | C16 | 117.4° | 119.1° |
| C15 | C26 | H10 | 120.3° | 119.3° |
| C26 | N25 | C24 | 120.3° | 121.8° |
| N25 | C26 | H10 | 120.3° | 119.3° |
| C4 | N3 | H1 | 118.2° | 120.0° |
| N3 | C4 | H2 | 110.0° | 109.5° |
| N3 | C4 | H3 | 110.0° | 109.5° |
| C22 | C21 | N20 | 110.1° | 109.5° |
| C22 | C21 | C23 | 110.3° | 109.5° |
| C22 | C21 | H6 | 107.8° | 109.5° |
| C21 | C22 | H7 | 109.5° | 109.5° |
| C21 | C22 | H8 | 109.5° | 109.4° |
| C21 | C22 | H9 | 109.5° | 109.5° |
| C15 | C16 | C17 | 120.3° | 118.0° |
| C15 | C16 | H15 | 119.9° | 121.0° |
| N25 | C24 | C17 | 120.4° | 120.2° |
| N25 | C24 | N20 | 132.8° | 133.3° |
| C16 | C17 | C24 | 122.2° | 119.4° |
| C16 | C17 | C18 | 132.4° | 134.1° |
| C17 | C16 | H15 | 119.8° | 121.1° |
| C17 | C24 | N20 | 106.8° | 106.5° |
| C24 | C17 | C18 | 105.4° | 106.5° |
| C24 | N20 | C21 | 129.1° | 125.4° |
| C24 | N20 | N19 | 110.1° | 109.3° |
| C17 | C18 | N19 | 107.3° | 107.5° |
| C17 | C18 | H14 | 126.4° | 126.2° |
| C21 | N20 | N19 | 120.8° | 125.3° |
| N20 | C21 | C23 | 112.2° | 109.5° |
| N20 | C21 | H6 | 108.4° | 109.5° |
| N20 | N19 | C18 | 110.4° | 110.2° |
| C23 | C21 | H6 | 107.8° | 109.5° |
| C21 | C23 | H11 | 109.5° | 109.5° |
| C21 | C23 | H12 | 109.4° | 109.5° |
| C21 | C23 | H13 | 109.5° | 109.5° |
| N19 | C18 | H14 | 126.3° | 126.2° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H7 | C22 | H8 | 109.5° | 109.4° |
| H7 | C22 | H9 | 109.4° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H11 | C23 | H13 | 109.5° | 109.4° |
| H12 | C23 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H17 | 180.0° | 179.6° |
| C11 | C10 | C9 | H5 | 180.0° | 179.8° |
| C10 | C11 | C12 | S13 | 0.5° | 0.4° |
| C11 | C10 | C9 | C8 | 179.3° | 179.8° |
| C11 | C10 | C9 | S13 | 0.0° | 0.2° |
| C10 | C11 | C12 | H16 | 179.5° | 179.8° |
| C12 | C11 | C10 | C9 | 0.4° | 0.4° |
| C11 | C12 | S13 | H16 | 180.0° | 179.8° |
| C11 | C12 | S13 | C9 | 0.4° | 0.2° |
| C12 | C11 | C10 | H5 | 179.6° | 179.8° |
| C10 | C9 | S13 | C12 | 0.2° | 0.0° |
| C10 | C9 | C8 | O7 | 47.9° | 0.4° |
| C10 | C9 | C8 | S13 | 179.2° | 180.0° |
| C10 | C9 | C8 | N14 | 132.6° | 180.0° |
| C9 | C10 | C11 | H17 | 179.6° | 180.0° |
| C12 | S13 | C9 | C8 | 179.1° | 180.0° |
| S13 | C12 | C11 | H17 | 179.5° | 180.0° |
| C6 | O7 | C8 | C9 | 179.8° | 180.0° |
| O7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | O7 | C8 | N14 | 0.2° | 0.4° |
| O7 | C6 | C5 | N14 | 0.4° | 0.0° |
| O7 | C6 | C5 | C4 | 179.8° | 179.8° |
| O7 | C8 | C9 | N14 | 179.6° | 179.6° |
| O7 | C8 | C9 | S13 | 131.3° | 179.5° |
| C8 | O7 | C6 | C5 | 0.4° | 0.2° |
| O7 | C8 | N14 | C5 | 0.1° | 0.3° |
| C8 | O7 | C6 | H4 | 179.7° | 179.8° |
| C9 | C8 | N14 | C5 | 179.5° | 180.0° |
| C8 | C9 | C10 | H5 | 0.7° | 0.0° |
| S13 | C9 | C8 | N14 | 48.2° | 0.1° |
| S13 | C9 | C10 | H5 | 180.0° | 180.0° |
| C9 | S13 | C12 | H16 | 179.5° | 180.0° |
| C6 | C5 | N14 | C8 | 0.3° | 0.2° |
| C6 | C5 | N14 | C4 | 179.3° | 179.8° |
| C6 | C5 | C4 | N3 | 93.9° | 95.3° |
| C6 | C5 | C4 | H2 | 25.8° | 24.8° |
| C6 | C5 | C4 | H3 | 146.4° | 144.7° |
| C8 | N14 | C5 | C4 | 179.6° | 180.0° |
| O1 | C2 | C15 | N3 | 179.4° | 180.0° |
| O1 | C2 | C15 | C26 | 31.1° | 179.7° |
| O1 | C2 | N3 | C4 | 0.8° | 0.3° |
| O1 | C2 | C15 | C16 | 148.3° | 0.0° |
| O1 | C2 | N3 | H1 | 179.2° | 180.0° |
| N14 | C5 | C4 | N3 | 86.8° | 85.0° |
| N14 | C5 | C4 | H2 | 153.5° | 155.0° |
| N14 | C5 | C4 | H3 | 32.8° | 35.0° |
| N14 | C5 | C6 | H4 | 179.6° | 180.0° |
| C5 | C4 | N3 | C2 | 73.3° | 179.8° |
| C5 | C4 | N3 | H2 | 119.7° | 120.0° |
| C5 | C4 | N3 | H3 | 119.7° | 120.0° |
| C5 | C4 | N3 | H1 | 106.7° | 0.0° |
| C5 | C4 | H2 | H3 | 120.9° | 120.0° |
| C4 | C5 | C6 | H4 | 0.3° | 0.2° |
| C2 | C15 | C26 | C16 | 179.5° | 179.7° |
| C2 | C15 | C26 | N25 | 179.8° | 179.7° |
| C15 | C2 | N3 | C4 | 179.8° | 179.7° |
| C2 | C15 | C16 | C17 | 179.8° | 179.7° |
| C15 | C2 | N3 | H1 | 0.2° | 0.1° |
| C2 | C15 | C26 | H10 | 0.2° | 0.3° |
| C2 | C15 | C16 | H15 | 0.2° | 0.3° |
| N3 | C2 | C15 | C26 | 149.5° | 0.3° |
| C2 | N3 | C4 | H1 | 180.0° | 179.8° |
| N3 | C2 | C15 | C16 | 31.1° | 180.0° |
| C2 | N3 | C4 | H2 | 46.4° | 59.7° |
| C2 | N3 | C4 | H3 | 167.0° | 60.2° |
| C15 | C26 | N25 | H10 | 180.0° | 180.0° |
| C15 | C26 | N25 | C24 | 0.2° | 0.0° |
| C26 | C15 | C16 | C17 | 0.4° | 0.0° |
| C26 | C15 | C16 | H15 | 179.6° | 180.0° |
| N25 | C26 | C15 | C16 | 0.4° | 0.0° |
| C26 | N25 | C24 | C17 | 0.1° | 0.0° |
| C26 | N25 | C24 | N20 | 179.9° | 180.0° |
| N3 | C4 | H2 | H3 | 120.9° | 120.0° |
| C22 | C21 | N20 | C24 | 68.4° | 120.0° |
| C22 | C21 | N20 | C23 | 123.3° | 120.0° |
| C22 | C21 | N20 | H6 | 117.7° | 120.0° |
| C22 | C21 | N20 | N19 | 111.0° | 60.0° |
| C22 | C21 | C23 | H6 | 117.5° | 120.0° |
| C21 | C22 | H7 | H8 | 120.0° | 119.9° |
| C21 | C22 | H7 | H9 | 120.0° | 120.0° |
| C21 | C22 | H8 | H9 | 120.0° | 120.0° |
| C22 | C21 | C23 | H11 | 180.0° | 60.0° |
| C22 | C21 | C23 | H12 | 60.0° | 180.0° |
| C22 | C21 | C23 | H13 | 60.0° | 60.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C24 | 0.3° | 0.0° |
| C15 | C16 | C17 | C18 | 179.9° | 180.0° |
| C16 | C15 | C26 | H10 | 179.7° | 180.0° |
| N25 | C24 | C17 | C16 | 0.1° | 0.0° |
| N25 | C24 | C17 | N20 | 179.9° | 180.0° |
| N25 | C24 | C17 | C18 | 180.0° | 180.0° |
| N25 | C24 | N20 | C21 | 0.6° | 0.1° |
| N25 | C24 | N20 | N19 | 179.9° | 180.0° |
| C24 | N25 | C26 | H10 | 179.8° | 180.0° |
| C16 | C17 | C24 | C18 | 179.9° | 180.0° |
| C16 | C17 | C24 | N20 | 180.0° | 180.0° |
| C16 | C17 | C18 | N19 | 179.9° | 180.0° |
| C16 | C17 | C18 | H14 | 0.1° | 0.0° |
| C17 | C24 | N20 | C21 | 179.6° | 179.9° |
| C17 | C24 | N20 | N19 | 0.2° | 0.0° |
| C24 | C17 | C18 | N19 | 0.0° | 0.0° |
| C24 | C17 | C18 | H14 | 179.9° | 180.0° |
| C24 | C17 | C16 | H15 | 179.8° | 180.0° |
| N20 | C24 | C17 | C18 | 0.1° | 0.0° |
| C24 | N20 | C21 | N19 | 179.3° | 180.0° |
| C24 | N20 | C21 | C23 | 55.0° | 120.0° |
| C24 | N20 | N19 | C18 | 0.2° | 0.0° |
| C24 | N20 | C21 | H6 | 173.9° | 0.0° |
| C17 | C18 | N19 | N20 | 0.1° | 0.0° |
| C17 | C18 | N19 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | H15 | 0.1° | 0.1° |
| N20 | C21 | C23 | H6 | 119.3° | 120.0° |
| C21 | N20 | N19 | C18 | 179.6° | 180.0° |
| N20 | C21 | C22 | H7 | 180.0° | 179.9° |
| N20 | C21 | C22 | H8 | 60.0° | 60.0° |
| N20 | C21 | C22 | H9 | 60.0° | 60.0° |
| N20 | C21 | C23 | H11 | 56.8° | 60.0° |
| N20 | C21 | C23 | H12 | 176.8° | 60.0° |
| N20 | C21 | C23 | H13 | 63.2° | 180.0° |
| N19 | N20 | C21 | C23 | 125.7° | 60.0° |
| N19 | N20 | C21 | H6 | 6.8° | 180.0° |
| N20 | N19 | C18 | H14 | 180.0° | 180.0° |
| C23 | C21 | C22 | H7 | 55.6° | 60.0° |
| C23 | C21 | C22 | H8 | 175.6° | 180.0° |
| C23 | C21 | C22 | H9 | 64.4° | 60.0° |
| C21 | C23 | H11 | H12 | 120.0° | 120.0° |
| C21 | C23 | H11 | H13 | 120.0° | 120.0° |
| C21 | C23 | H12 | H13 | 120.0° | 120.0° |
| H1 | N3 | C4 | H2 | 133.6° | 120.0° |
| H1 | N3 | C4 | H3 | 13.0° | 120.0° |
| H5 | C10 | C11 | H17 | 0.4° | 0.2° |
| H6 | C21 | C22 | H7 | 61.9° | 59.9° |
| H6 | C21 | C22 | H8 | 58.1° | 60.0° |
| H6 | C21 | C22 | H9 | 178.1° | 180.0° |
| H6 | C21 | C23 | H11 | 62.5° | 180.0° |
| H6 | C21 | C23 | H12 | 57.5° | 60.0° |
| H6 | C21 | C23 | H13 | 177.5° | 60.0° |
| H7 | C22 | H8 | H9 | 120.0° | 120.0° |
| H11 | C23 | H12 | H13 | 120.0° | 120.0° |
| H16 | C12 | C11 | H17 | 0.5° | 0.2° |
