73K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C13 | sing | 1.51Å | 1.49Å | |
| C9 | N8 | sing | 1.46Å | 1.45Å | |
| O17 | C13 | sing | 1.34Å | 1.32Å | Aromatic |
| O17 | C16 | sing | 1.34Å | 1.34Å | Aromatic |
| N6 | C1 | sing | 1.33Å | 1.45Å | Aromatic |
| N6 | C5 | doub | 1.31Å | 1.27Å | Aromatic |
| C13 | C14 | doub | 1.35Å | 1.33Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.35Å | 1.33Å | Aromatic |
| N8 | C5 | sing | 1.37Å | 1.31Å | |
| C5 | N4 | sing | 1.36Å | 1.34Å | Aromatic |
| C25 | S23 | sing | 1.81Å | 1.81Å | |
| C14 | C15 | sing | 1.41Å | 1.46Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.51Å | |
| C2 | C3 | sing | 1.46Å | 1.48Å | Aromatic |
| C22 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| N4 | C3 | sing | 1.38Å | 1.30Å | Aromatic |
| N4 | C12 | sing | 1.36Å | 1.31Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | S23 | sing | 1.76Å | 1.78Å | |
| O26 | S23 | doub | 1.42Å | 1.46Å | |
| C3 | N10 | doub | 1.31Å | 1.28Å | Aromatic |
| S23 | O24 | doub | 1.42Å | 1.46Å | |
| C12 | N11 | doub | 1.31Å | 1.27Å | Aromatic |
| N10 | N11 | sing | 1.29Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| N8 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C9 | N8 | 109.8° | 109.5° |
| C9 | C13 | O17 | 114.8° | 125.8° |
| C9 | C13 | C14 | 127.9° | 125.8° |
| C13 | C9 | H14 | 109.4° | 109.4° |
| C13 | C9 | H15 | 109.4° | 109.5° |
| C9 | N8 | C5 | 123.7° | 120.1° |
| C9 | N8 | H13 | 105.8° | 119.9° |
| N8 | C9 | H14 | 109.4° | 109.5° |
| N8 | C9 | H15 | 109.4° | 109.5° |
| C13 | O17 | C16 | 100.4° | 109.5° |
| O17 | C13 | C14 | 117.3° | 108.4° |
| O17 | C16 | C15 | 116.8° | 108.4° |
| O17 | C16 | H5 | 121.6° | 125.8° |
| C1 | N6 | C5 | 122.2° | 122.8° |
| N6 | C1 | C2 | 119.3° | 120.2° |
| N6 | C1 | H1 | 120.4° | 119.9° |
| N6 | C5 | N8 | 119.4° | 119.1° |
| N6 | C5 | N4 | 119.2° | 121.8° |
| C13 | C14 | C15 | 102.9° | 106.9° |
| C13 | C14 | H3 | 128.5° | 126.5° |
| C1 | C2 | C7 | 120.5° | 121.2° |
| C1 | C2 | C3 | 115.5° | 117.6° |
| C2 | C1 | H1 | 120.3° | 119.9° |
| C16 | C15 | C14 | 102.6° | 106.8° |
| C16 | C15 | H4 | 128.7° | 126.6° |
| C15 | C16 | H5 | 121.6° | 125.8° |
| N8 | C5 | N4 | 121.4° | 119.1° |
| C5 | N8 | H13 | 105.8° | 120.0° |
| C5 | N4 | C3 | 124.4° | 119.6° |
| C5 | N4 | C12 | 133.4° | 134.8° |
| C25 | S23 | C20 | 100.1° | 104.4° |
| C25 | S23 | O26 | 110.3° | 110.6° |
| C25 | S23 | O24 | 106.4° | 110.6° |
| S23 | C25 | H10 | 109.5° | 109.5° |
| S23 | C25 | H11 | 109.5° | 109.4° |
| S23 | C25 | H12 | 109.5° | 109.5° |
| C15 | C14 | H3 | 128.5° | 126.6° |
| C14 | C15 | H4 | 128.7° | 126.6° |
| C7 | C2 | C3 | 123.9° | 121.2° |
| C2 | C7 | C22 | 119.7° | 120.1° |
| C2 | C7 | C18 | 119.5° | 120.1° |
| C2 | C3 | N4 | 119.3° | 118.0° |
| C2 | C3 | N10 | 125.7° | 134.9° |
| C7 | C22 | C21 | 119.3° | 119.9° |
| C22 | C7 | C18 | 120.6° | 119.7° |
| C7 | C22 | H9 | 120.3° | 120.1° |
| C22 | C21 | C20 | 119.8° | 120.1° |
| C22 | C21 | H8 | 120.1° | 120.0° |
| C21 | C22 | H9 | 120.3° | 120.0° |
| C7 | C18 | C19 | 120.0° | 119.9° |
| C7 | C18 | H6 | 120.0° | 120.1° |
| C21 | C20 | C19 | 121.1° | 120.3° |
| C21 | C20 | S23 | 119.1° | 119.9° |
| C20 | C21 | H8 | 120.1° | 119.9° |
| C3 | N4 | C12 | 102.2° | 105.6° |
| N4 | C3 | N10 | 115.0° | 107.1° |
| N4 | C12 | N11 | 115.2° | 107.4° |
| N4 | C12 | H2 | 122.4° | 126.3° |
| C18 | C19 | C20 | 119.2° | 120.1° |
| C19 | C18 | H6 | 120.0° | 120.0° |
| C18 | C19 | H7 | 120.4° | 119.9° |
| C19 | C20 | S23 | 119.9° | 119.8° |
| C20 | C19 | H7 | 120.4° | 120.0° |
| C20 | S23 | O26 | 107.3° | 104.3° |
| C20 | S23 | O24 | 110.3° | 104.2° |
| O26 | S23 | O24 | 120.5° | 121.0° |
| C3 | N10 | N11 | 103.7° | 109.6° |
| C12 | N11 | N10 | 104.0° | 110.3° |
| N11 | C12 | H2 | 122.4° | 126.3° |
| H10 | C25 | H11 | 109.4° | 109.4° |
| H10 | C25 | H12 | 109.4° | 109.5° |
| H11 | C25 | H12 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C9 | N8 | H14 | 120.1° | 120.0° |
| C13 | C9 | N8 | H15 | 120.1° | 120.1° |
| C9 | C13 | O17 | C14 | 179.6° | 179.6° |
| C9 | C13 | O17 | C16 | 179.1° | 179.9° |
| C13 | C9 | N8 | C5 | 96.1° | 180.0° |
| C9 | C13 | C14 | C15 | 179.1° | 180.0° |
| C9 | C13 | C14 | H3 | 0.9° | 0.0° |
| C13 | C9 | N8 | H13 | 142.0° | 0.1° |
| C13 | C9 | H14 | H15 | 119.9° | 120.0° |
| N8 | C9 | C13 | O17 | 123.4° | 89.6° |
| C9 | N8 | C5 | N6 | 11.9° | 0.2° |
| N8 | C9 | C13 | C14 | 57.1° | 90.0° |
| C9 | N8 | C5 | H13 | 121.9° | 180.0° |
| C9 | N8 | C5 | N4 | 167.5° | 180.0° |
| N8 | C9 | H14 | H15 | 119.9° | 120.0° |
| C13 | O17 | C16 | C15 | 0.4° | 0.5° |
| O17 | C13 | C14 | C15 | 0.4° | 0.3° |
| O17 | C13 | C14 | H3 | 179.6° | 179.7° |
| C13 | O17 | C16 | H5 | 179.7° | 179.8° |
| O17 | C13 | C9 | H14 | 3.4° | 30.4° |
| O17 | C13 | C9 | H15 | 116.5° | 150.3° |
| C16 | O17 | C13 | C14 | 0.4° | 0.5° |
| O17 | C16 | C15 | H5 | 180.0° | 179.7° |
| O17 | C16 | C15 | C14 | 0.2° | 0.3° |
| O17 | C16 | C15 | H4 | 179.8° | 179.7° |
| N6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N6 | C5 | N8 | 178.1° | 179.7° |
| C1 | N6 | C5 | N4 | 1.3° | 0.6° |
| N6 | C1 | C2 | C7 | 179.7° | 179.8° |
| N6 | C1 | C2 | C3 | 3.3° | 0.2° |
| C5 | N6 | C1 | C2 | 1.5° | 0.5° |
| N6 | C5 | N8 | N4 | 179.3° | 179.7° |
| N6 | C5 | N4 | C3 | 2.1° | 0.3° |
| N6 | C5 | N4 | C12 | 179.5° | 179.7° |
| C5 | N6 | C1 | H1 | 178.5° | 179.7° |
| N6 | C5 | N8 | H13 | 110.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | H4 | 179.9° | 180.0° |
| C14 | C13 | C9 | H14 | 177.1° | 150.0° |
| C14 | C13 | C9 | H15 | 63.0° | 30.1° |
| C1 | C2 | C7 | C3 | 176.8° | 180.0° |
| C1 | C2 | C7 | C22 | 50.3° | 65.0° |
| C1 | C2 | C7 | C18 | 124.1° | 115.5° |
| C1 | C2 | C3 | N4 | 2.6° | 0.0° |
| C1 | C2 | C3 | N10 | 178.0° | 180.0° |
| C16 | C15 | C14 | H4 | 180.0° | 180.0° |
| C16 | C15 | C14 | H3 | 179.9° | 180.0° |
| N8 | C5 | N4 | C3 | 177.2° | 180.0° |
| N8 | C5 | N4 | C12 | 1.2° | 0.0° |
| C5 | N8 | C9 | H14 | 24.0° | 60.0° |
| C5 | N8 | C9 | H15 | 143.8° | 59.9° |
| C5 | N4 | C3 | C2 | 0.1° | 0.0° |
| C5 | N4 | C3 | C12 | 178.8° | 180.0° |
| C5 | N4 | C3 | N10 | 179.3° | 180.0° |
| C5 | N4 | C12 | N11 | 178.9° | 180.0° |
| C5 | N4 | C12 | H2 | 1.1° | 0.1° |
| N4 | C5 | N8 | H13 | 70.6° | 0.0° |
| C25 | S23 | C20 | C21 | 113.8° | 90.0° |
| C25 | S23 | C20 | C19 | 65.5° | 90.0° |
| C25 | S23 | C20 | O26 | 115.1° | 116.1° |
| C25 | S23 | C20 | O24 | 111.9° | 116.1° |
| C25 | S23 | O26 | O24 | 124.7° | 131.6° |
| S23 | C25 | H10 | H11 | 120.0° | 120.0° |
| S23 | C25 | H10 | H12 | 120.0° | 120.0° |
| S23 | C25 | H11 | H12 | 120.0° | 120.0° |
| C14 | C15 | C16 | H5 | 179.9° | 180.0° |
| C2 | C7 | C22 | C18 | 174.3° | 179.4° |
| C2 | C7 | C22 | C21 | 174.4° | 179.9° |
| C7 | C2 | C3 | N4 | 179.5° | 179.9° |
| C2 | C7 | C18 | C19 | 176.3° | 180.0° |
| C7 | C2 | C3 | N10 | 1.1° | 0.0° |
| C7 | C2 | C1 | H1 | 0.3° | 0.1° |
| C2 | C7 | C18 | H6 | 3.7° | 0.3° |
| C2 | C7 | C22 | H9 | 5.5° | 0.6° |
| C3 | C2 | C7 | C22 | 132.9° | 115.0° |
| C3 | C2 | C7 | C18 | 52.7° | 64.4° |
| C2 | C3 | N4 | N10 | 179.5° | 179.9° |
| C2 | C3 | N4 | C12 | 179.0° | 180.0° |
| C2 | C3 | N10 | N11 | 178.9° | 179.9° |
| C3 | C2 | C1 | H1 | 176.7° | 180.0° |
| C7 | C22 | C21 | H9 | 180.0° | 179.5° |
| C7 | C22 | C21 | C20 | 1.1° | 0.2° |
| C22 | C7 | C18 | C19 | 1.9° | 0.6° |
| C22 | C7 | C18 | H6 | 178.1° | 179.7° |
| C7 | C22 | C21 | H8 | 178.9° | 179.7° |
| C21 | C22 | C7 | C18 | 0.1° | 0.5° |
| C22 | C21 | C20 | H8 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.5° | 0.1° |
| C22 | C21 | C20 | S23 | 179.8° | 180.0° |
| C7 | C18 | C19 | H6 | 180.0° | 179.7° |
| C7 | C18 | C19 | C20 | 2.5° | 0.3° |
| C7 | C18 | C19 | H7 | 177.4° | 179.8° |
| C18 | C7 | C22 | H9 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 1.4° | 0.0° |
| C21 | C20 | C19 | S23 | 179.3° | 180.0° |
| C21 | C20 | S23 | O26 | 1.3° | 153.9° |
| C21 | C20 | S23 | O24 | 134.3° | 26.0° |
| C21 | C20 | C19 | H7 | 178.6° | 179.9° |
| C20 | C21 | C22 | H9 | 178.9° | 179.7° |
| C3 | N4 | C12 | N11 | 0.2° | 0.0° |
| N4 | C3 | N10 | N11 | 0.6° | 0.0° |
| C3 | N4 | C12 | H2 | 179.8° | 179.9° |
| C12 | N4 | C3 | N10 | 0.5° | 0.0° |
| N4 | C12 | N11 | H2 | 180.0° | 180.0° |
| N4 | C12 | N11 | N10 | 0.1° | 0.0° |
| C18 | C19 | C20 | H7 | 180.0° | 179.9° |
| C18 | C19 | C20 | S23 | 178.0° | 180.0° |
| C19 | C20 | S23 | O26 | 179.4° | 26.1° |
| C19 | C20 | S23 | O24 | 46.4° | 153.9° |
| C20 | C19 | C18 | H6 | 177.5° | 180.0° |
| C19 | C20 | C21 | H8 | 179.5° | 180.0° |
| C20 | S23 | O26 | O24 | 127.2° | 116.7° |
| S23 | C20 | C19 | H7 | 2.1° | 0.1° |
| S23 | C20 | C21 | H8 | 0.2° | 0.0° |
| C20 | S23 | C25 | H10 | 180.0° | 60.0° |
| C20 | S23 | C25 | H11 | 60.0° | 180.0° |
| C20 | S23 | C25 | H12 | 60.0° | 60.0° |
| O26 | S23 | C25 | H10 | 67.2° | 171.6° |
| O26 | S23 | C25 | H11 | 52.8° | 68.4° |
| O26 | S23 | C25 | H12 | 172.8° | 51.6° |
| C3 | N10 | N11 | C12 | 0.4° | 0.0° |
| O24 | S23 | C25 | H10 | 65.2° | 51.6° |
| O24 | S23 | C25 | H11 | 174.8° | 68.4° |
| O24 | S23 | C25 | H12 | 54.8° | 171.6° |
| N10 | N11 | C12 | H2 | 179.9° | 179.9° |
| H3 | C14 | C15 | H4 | 0.1° | 0.0° |
| H4 | C15 | C16 | H5 | 0.2° | 0.0° |
| H6 | C18 | C19 | H7 | 2.5° | 0.1° |
| H8 | C21 | C22 | H9 | 1.1° | 0.3° |
| H10 | C25 | H11 | H12 | 119.9° | 120.0° |
| H13 | N8 | C9 | H14 | 97.9° | 120.0° |
| H13 | N8 | C9 | H15 | 21.9° | 120.0° |
