753
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.53Å | 1.60Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | N | sing | 1.46Å | 1.45Å | |
| N1 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| N | C6 | sing | 1.38Å | 1.34Å | |
| C6 | C5 | doub | 1.42Å | 1.49Å | Aromatic |
| N2 | C4 | doub | 1.34Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C5 | C1 | sing | 1.40Å | 1.47Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.34Å | 1.38Å | Aromatic |
| S | C2 | sing | 1.76Å | 1.74Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.49Å | |
| C3 | O | doub | 1.22Å | 1.32Å | |
| C3 | O1 | sing | 1.35Å | 1.23Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C14 | C15 | H14 | 119.9° | 120.0° |
| C15 | C14 | H15 | 120.1° | 120.0° |
| C15 | C16 | C11 | 120.7° | 119.9° |
| C15 | C16 | H13 | 119.6° | 120.0° |
| C16 | C15 | H14 | 119.9° | 119.9° |
| C14 | C13 | C12 | 120.2° | 119.9° |
| C13 | C14 | H15 | 120.1° | 119.9° |
| C14 | C13 | H16 | 119.9° | 120.0° |
| C16 | C11 | C12 | 118.5° | 120.0° |
| C16 | C11 | C10 | 120.9° | 120.0° |
| C11 | C16 | H13 | 119.6° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C12 | C13 | H16 | 119.9° | 120.0° |
| C13 | C12 | H17 | 119.6° | 119.9° |
| C12 | C11 | C10 | 120.6° | 120.0° |
| C11 | C12 | H17 | 119.6° | 120.0° |
| C11 | C10 | C9 | 114.9° | 109.5° |
| C11 | C10 | H11 | 108.1° | 109.5° |
| C11 | C10 | H12 | 108.1° | 109.5° |
| C10 | C9 | C8 | 113.8° | 109.5° |
| C10 | C9 | H9 | 108.4° | 109.5° |
| C10 | C9 | H10 | 108.4° | 109.5° |
| C9 | C10 | H11 | 108.1° | 109.5° |
| C9 | C10 | H12 | 108.1° | 109.5° |
| C9 | C8 | N1 | 121.1° | 118.9° |
| C9 | C8 | N2 | 113.8° | 118.9° |
| C8 | C9 | H9 | 108.3° | 109.5° |
| C8 | C9 | H10 | 108.4° | 109.5° |
| C7 | N | C6 | 123.6° | 120.0° |
| N | C7 | H1 | 109.5° | 109.5° |
| N | C7 | H2 | 109.5° | 109.4° |
| N | C7 | H3 | 109.5° | 109.5° |
| C7 | N | H5 | 105.8° | 120.1° |
| C8 | N1 | C6 | 117.0° | 121.3° |
| N1 | C8 | N2 | 125.1° | 122.2° |
| N1 | C6 | N | 115.2° | 120.5° |
| N1 | C6 | C5 | 124.0° | 119.0° |
| C8 | N2 | C4 | 117.4° | 121.1° |
| N | C6 | C5 | 120.8° | 120.5° |
| C6 | N | H5 | 105.8° | 119.9° |
| C6 | C5 | C4 | 109.7° | 117.2° |
| C6 | C5 | C1 | 138.8° | 130.0° |
| N2 | C4 | C5 | 126.7° | 119.2° |
| N2 | C4 | S | 121.2° | 131.3° |
| C5 | C4 | S | 112.0° | 109.5° |
| C4 | C5 | C1 | 111.5° | 112.8° |
| C4 | S | C2 | 91.6° | 91.6° |
| C5 | C1 | C | 124.1° | 122.2° |
| C5 | C1 | C2 | 112.0° | 115.5° |
| C | C1 | C2 | 123.9° | 122.3° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C2 | S | 112.8° | 110.7° |
| C1 | C2 | C3 | 131.9° | 124.7° |
| S | C2 | C3 | 115.2° | 124.7° |
| C2 | C3 | O | 105.1° | 120.0° |
| C2 | C3 | O1 | 130.7° | 120.0° |
| O | C3 | O1 | 124.1° | 120.0° |
| C3 | O1 | H4 | 109.5° | 117.0° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H1 | C7 | H3 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H6 | C | H7 | 109.4° | 109.5° |
| H6 | C | H8 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.4° | 0.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C14 | C15 | C16 | H13 | 179.6° | 180.0° |
| C15 | C14 | C13 | H16 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C15 | C16 | C11 | H13 | 180.0° | 180.0° |
| C15 | C16 | C11 | C12 | 0.1° | 0.0° |
| C15 | C16 | C11 | C10 | 178.4° | 179.8° |
| C16 | C15 | C14 | H15 | 179.6° | 180.0° |
| C14 | C13 | C12 | H16 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.2° | 0.1° |
| C13 | C14 | C15 | H14 | 179.6° | 179.9° |
| C14 | C13 | C12 | H17 | 179.9° | 179.8° |
| C16 | C11 | C12 | C13 | 0.2° | 0.0° |
| C16 | C11 | C12 | C10 | 178.3° | 179.8° |
| C16 | C11 | C10 | C9 | 101.7° | 89.7° |
| C16 | C11 | C10 | H11 | 19.1° | 150.2° |
| C16 | C11 | C10 | H12 | 137.5° | 30.3° |
| C11 | C16 | C15 | H14 | 179.6° | 180.0° |
| C16 | C11 | C12 | H17 | 179.9° | 179.8° |
| C13 | C12 | C11 | H17 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 178.2° | 179.7° |
| C12 | C13 | C14 | H15 | 179.9° | 180.0° |
| C12 | C11 | C10 | C9 | 80.0° | 90.0° |
| C12 | C11 | C10 | H11 | 159.2° | 30.0° |
| C12 | C11 | C10 | H12 | 40.8° | 150.0° |
| C12 | C11 | C16 | H13 | 179.9° | 180.0° |
| C11 | C12 | C13 | H16 | 179.8° | 180.0° |
| C11 | C10 | C9 | H11 | 120.8° | 120.0° |
| C11 | C10 | C9 | H12 | 120.8° | 120.0° |
| C11 | C10 | C9 | C8 | 169.7° | 180.0° |
| C11 | C10 | C9 | H9 | 49.0° | 60.0° |
| C11 | C10 | C9 | H10 | 69.7° | 60.0° |
| C11 | C10 | H11 | H12 | 117.5° | 120.0° |
| C10 | C11 | C16 | H13 | 1.6° | 0.2° |
| C10 | C11 | C12 | H17 | 1.8° | 0.0° |
| C10 | C9 | C8 | H9 | 120.7° | 120.0° |
| C10 | C9 | C8 | H10 | 120.6° | 120.0° |
| C10 | C9 | C8 | N1 | 70.5° | 89.8° |
| C10 | C9 | C8 | N2 | 107.9° | 90.0° |
| C10 | C9 | H9 | H10 | 118.0° | 120.0° |
| C9 | C10 | H11 | H12 | 117.5° | 120.0° |
| C9 | C8 | N1 | N2 | 178.3° | 179.7° |
| C9 | C8 | N1 | C6 | 176.8° | 179.9° |
| C9 | C8 | N2 | C4 | 177.2° | 180.0° |
| C8 | C9 | H9 | H10 | 118.0° | 120.0° |
| C8 | C9 | C10 | H11 | 69.5° | 60.0° |
| C8 | C9 | C10 | H12 | 48.9° | 60.0° |
| C7 | N | C6 | N1 | 1.5° | 5.5° |
| C7 | N | C6 | H5 | 121.9° | 180.0° |
| C7 | N | C6 | C5 | 179.9° | 174.5° |
| N | C7 | H1 | H2 | 120.0° | 119.9° |
| N | C7 | H1 | H3 | 120.0° | 120.0° |
| N | C7 | H2 | H3 | 120.0° | 120.0° |
| C8 | N1 | C6 | N | 177.7° | 180.0° |
| C8 | N1 | C6 | C5 | 0.6° | 0.0° |
| N1 | C8 | N2 | C4 | 1.2° | 0.3° |
| N1 | C8 | C9 | H9 | 168.8° | 30.2° |
| N1 | C8 | C9 | H10 | 50.1° | 150.3° |
| C6 | N1 | C8 | N2 | 1.4° | 0.1° |
| N1 | C6 | N | C5 | 178.4° | 180.0° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| N1 | C6 | C5 | C1 | 177.9° | 179.9° |
| N1 | C6 | N | H5 | 123.5° | 174.5° |
| C8 | N2 | C4 | C5 | 0.0° | 0.3° |
| C8 | N2 | C4 | S | 178.4° | 179.9° |
| N2 | C8 | C9 | H9 | 12.7° | 150.0° |
| N2 | C8 | C9 | H10 | 131.4° | 30.0° |
| N | C6 | C5 | C4 | 178.6° | 180.0° |
| N | C6 | C5 | C1 | 0.3° | 0.1° |
| C6 | N | C7 | H1 | 180.0° | 60.0° |
| C6 | N | C7 | H2 | 60.0° | 180.0° |
| C6 | N | C7 | H3 | 60.0° | 60.0° |
| C6 | C5 | C4 | N2 | 0.7° | 0.1° |
| C6 | C5 | C4 | C1 | 178.7° | 180.0° |
| C6 | C5 | C4 | S | 179.2° | 179.9° |
| C6 | C5 | C1 | C | 1.8° | 0.1° |
| C6 | C5 | C1 | C2 | 178.4° | 179.8° |
| C5 | C6 | N | H5 | 58.2° | 5.5° |
| N2 | C4 | C5 | S | 178.5° | 179.8° |
| N2 | C4 | C5 | C1 | 178.1° | 179.9° |
| N2 | C4 | S | C2 | 178.2° | 179.8° |
| C4 | C5 | C1 | C | 180.0° | 180.0° |
| C4 | C5 | C1 | C2 | 0.2° | 0.2° |
| C5 | C4 | S | C2 | 0.4° | 0.0° |
| S | C4 | C5 | C1 | 0.4° | 0.1° |
| C4 | S | C2 | C1 | 0.3° | 0.1° |
| C4 | S | C2 | C3 | 178.4° | 179.8° |
| C5 | C1 | C | C2 | 179.8° | 179.8° |
| C5 | C1 | C2 | S | 0.1° | 0.2° |
| C5 | C1 | C2 | C3 | 177.9° | 179.7° |
| C5 | C1 | C | H6 | 90.1° | 82.9° |
| C5 | C1 | C | H7 | 149.9° | 37.2° |
| C5 | C1 | C | H8 | 29.9° | 157.2° |
| C | C1 | C2 | S | 179.7° | 180.0° |
| C | C1 | C2 | C3 | 1.9° | 0.0° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | S | C3 | 178.2° | 180.0° |
| C1 | C2 | C3 | O | 174.3° | 0.0° |
| C1 | C2 | C3 | O1 | 10.1° | 180.0° |
| C2 | C1 | C | H6 | 90.1° | 97.4° |
| C2 | C1 | C | H7 | 29.9° | 142.6° |
| C2 | C1 | C | H8 | 149.9° | 22.6° |
| S | C2 | C3 | O | 3.4° | 180.0° |
| S | C2 | C3 | O1 | 172.2° | 0.1° |
| C2 | C3 | O | O1 | 176.0° | 180.0° |
| C2 | C3 | O1 | H4 | 174.9° | 180.0° |
| O | C3 | O1 | H4 | 0.0° | 0.0° |
| H1 | C7 | H2 | H3 | 120.0° | 120.0° |
| H1 | C7 | N | H5 | 58.1° | 120.0° |
| H2 | C7 | N | H5 | 61.9° | 0.0° |
| H3 | C7 | N | H5 | 178.1° | 120.0° |
| H6 | C | H7 | H8 | 120.0° | 119.9° |
| H9 | C9 | C10 | H11 | 169.8° | 180.0° |
| H9 | C9 | C10 | H12 | 71.8° | 60.0° |
| H10 | C9 | C10 | H11 | 51.1° | 60.0° |
| H10 | C9 | C10 | H12 | 169.5° | 180.0° |
| H13 | C16 | C15 | H14 | 0.4° | 0.0° |
| H14 | C15 | C14 | H15 | 0.4° | 0.0° |
| H15 | C14 | C13 | H16 | 0.1° | 0.0° |
| H16 | C13 | C12 | H17 | 0.1° | 0.3° |
