870
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C | H | sing | 1.08Å | 1.08Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | CL2 | sing | 1.74Å | 1.71Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.76Å | |
| C5 | CL1 | sing | 1.74Å | 1.75Å | |
| S | O1 | doub | 1.42Å | 1.45Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| S | N | sing | 1.66Å | 1.63Å | |
| N | C6 | sing | 1.38Å | 1.49Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| C6 | N1 | doub | 1.31Å | 1.38Å | Aromatic |
| C6 | O3 | sing | 1.34Å | 1.38Å | Aromatic |
| N1 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | O4 | sing | 1.36Å | 1.40Å | |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.40Å | 1.50Å | Aromatic |
| C11 | C17 | sing | 1.48Å | 1.56Å | Aromatic |
| C12 | O3 | sing | 1.35Å | 1.34Å | Aromatic |
| O4 | C13 | sing | 1.43Å | 1.41Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | C16 | sing | 1.39Å | 1.43Å | Aromatic |
| C19 | N2 | sing | 1.40Å | 1.35Å | |
| C16 | C17 | doub | 1.39Å | 1.44Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C5 | 119.4° | 120.0° |
| C1 | C | H | 120.3° | 120.0° |
| C | C1 | C2 | 120.0° | 120.0° |
| C | C1 | H1 | 120.0° | 120.0° |
| C5 | C | H | 120.3° | 120.0° |
| C | C5 | C4 | 119.4° | 120.0° |
| C | C5 | CL1 | 117.9° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | 121.1° | 120.0° |
| C1 | C2 | CL2 | 119.8° | 120.0° |
| C3 | C2 | CL2 | 119.1° | 120.0° |
| C2 | C3 | C4 | 120.9° | 120.0° |
| C2 | C3 | H3 | 119.5° | 120.0° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C3 | C4 | C5 | 119.2° | 120.0° |
| C3 | C4 | S | 116.6° | 120.0° |
| C5 | C4 | S | 124.2° | 120.0° |
| C4 | C5 | CL1 | 122.6° | 120.1° |
| C4 | S | O1 | 108.9° | 105.8° |
| C4 | S | O2 | 108.0° | 105.7° |
| C4 | S | N | 109.1° | 107.4° |
| O1 | S | O2 | 116.2° | 125.4° |
| O1 | S | N | 106.9° | 105.8° |
| O2 | S | N | 107.6° | 105.7° |
| S | N | C6 | 123.9° | 120.0° |
| S | N | HN | 118.0° | 120.0° |
| C6 | N | HN | 118.0° | 120.0° |
| N | C6 | N1 | 126.5° | 125.0° |
| N | C6 | O3 | 122.4° | 124.9° |
| N1 | C6 | O3 | 111.1° | 110.0° |
| C6 | N1 | C7 | 105.3° | 108.7° |
| C6 | O3 | C12 | 105.2° | 108.2° |
| N1 | C7 | C8 | 126.6° | 133.5° |
| N1 | C7 | C12 | 108.4° | 106.7° |
| C8 | C7 | C12 | 124.9° | 119.8° |
| C7 | C8 | C9 | 119.9° | 119.9° |
| C7 | C8 | H8 | 120.1° | 120.1° |
| C7 | C12 | C11 | 116.5° | 119.8° |
| C7 | C12 | O3 | 110.1° | 106.4° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.4° |
| C8 | C9 | O4 | 115.0° | 119.8° |
| C10 | C9 | O4 | 125.2° | 119.8° |
| C9 | C10 | C11 | 121.2° | 120.3° |
| C9 | C10 | H10 | 119.4° | 119.9° |
| C9 | O4 | C13 | 117.4° | 106.8° |
| C11 | C10 | H10 | 119.4° | 119.8° |
| C10 | C11 | C12 | 117.8° | 119.7° |
| C10 | C11 | C17 | 119.5° | 120.2° |
| C12 | C11 | C17 | 122.7° | 120.1° |
| C11 | C12 | O3 | 133.5° | 133.8° |
| C11 | C17 | C16 | 122.1° | 120.1° |
| C11 | C17 | C18 | 121.2° | 120.1° |
| O4 | C13 | H131 | 109.4° | 109.4° |
| O4 | C13 | H132 | 109.4° | 109.4° |
| O4 | C13 | H133 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| C15 | C14 | C18 | 119.8° | 120.2° |
| C15 | C14 | H14 | 120.1° | 119.9° |
| C14 | C15 | C19 | 119.9° | 120.2° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C18 | C14 | H14 | 120.1° | 119.9° |
| C14 | C18 | C17 | 122.4° | 120.0° |
| C14 | C18 | H18 | 118.8° | 120.0° |
| C19 | C15 | H15 | 120.0° | 119.9° |
| C15 | C19 | C16 | 120.1° | 119.9° |
| C15 | C19 | N2 | 119.9° | 120.1° |
| C16 | C19 | N2 | 120.0° | 120.0° |
| C19 | C16 | C17 | 121.0° | 119.8° |
| C19 | C16 | H16 | 119.5° | 120.1° |
| C19 | N2 | HN21 | 109.4° | 120.0° |
| C19 | N2 | HN22 | 109.5° | 120.1° |
| C17 | C16 | H16 | 119.5° | 120.1° |
| C16 | C17 | C18 | 116.8° | 119.8° |
| C17 | C18 | H18 | 118.8° | 120.0° |
| HN21 | N2 | HN22 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C5 | H | 180.0° | 179.7° |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.1° | 0.0° |
| C | C1 | C2 | CL2 | 179.9° | 180.0° |
| C1 | C | C5 | C4 | 0.1° | 0.5° |
| C1 | C | C5 | CL1 | 179.9° | 180.0° |
| C5 | C | C1 | C2 | 0.3° | 0.3° |
| C5 | C | C1 | H1 | 179.7° | 179.8° |
| C | C5 | C4 | C3 | 0.1° | 0.5° |
| C | C5 | C4 | CL1 | 179.8° | 179.5° |
| C | C5 | C4 | S | 179.6° | 179.8° |
| H | C | C1 | C2 | 179.7° | 180.0° |
| H | C | C1 | H1 | 0.3° | 0.0° |
| H | C | C5 | C4 | 179.8° | 179.7° |
| H | C | C5 | CL1 | 0.1° | 0.2° |
| C1 | C2 | C3 | CL2 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| H1 | C1 | C2 | C3 | 179.8° | 180.0° |
| H1 | C1 | C2 | CL2 | 0.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.3° |
| C2 | C3 | C4 | S | 179.5° | 180.0° |
| CL2 | C2 | C3 | C4 | 179.8° | 180.0° |
| CL2 | C2 | C3 | H3 | 0.2° | 0.1° |
| C3 | C4 | C5 | S | 179.8° | 179.7° |
| C3 | C4 | C5 | CL1 | 179.6° | 180.0° |
| C3 | C4 | S | O1 | 1.9° | 131.4° |
| C3 | C4 | S | O2 | 128.9° | 3.4° |
| C3 | C4 | S | N | 114.4° | 116.0° |
| H3 | C3 | C4 | C5 | 179.7° | 179.8° |
| H3 | C3 | C4 | S | 0.5° | 0.1° |
| C5 | C4 | S | O1 | 178.3° | 48.3° |
| C5 | C4 | S | O2 | 51.3° | 176.9° |
| C5 | C4 | S | N | 65.4° | 64.3° |
| S | C4 | C5 | CL1 | 0.6° | 0.3° |
| C4 | S | O1 | O2 | 122.2° | 123.1° |
| C4 | S | O1 | N | 117.7° | 113.7° |
| C4 | S | O2 | N | 117.7° | 113.7° |
| C4 | S | N | C6 | 80.7° | 63.2° |
| C4 | S | N | HN | 99.3° | 116.8° |
| O1 | S | O2 | N | 119.7° | 123.2° |
| O1 | S | N | C6 | 36.9° | 175.8° |
| O1 | S | N | HN | 143.1° | 4.2° |
| O2 | S | N | C6 | 162.4° | 49.3° |
| O2 | S | N | HN | 17.7° | 130.7° |
| S | N | C6 | HN | 180.0° | 180.0° |
| S | N | C6 | N1 | 1.7° | 5.4° |
| S | N | C6 | O3 | 177.2° | 174.6° |
| N | C6 | N1 | O3 | 179.0° | 180.0° |
| N | C6 | N1 | C7 | 178.6° | 180.0° |
| N | C6 | O3 | C12 | 178.6° | 180.0° |
| HN | N | C6 | N1 | 178.3° | 174.6° |
| HN | N | C6 | O3 | 2.9° | 5.3° |
| C6 | N1 | C7 | C8 | 179.2° | 180.0° |
| C6 | N1 | C7 | C12 | 0.2° | 0.0° |
| N1 | C6 | O3 | C12 | 0.4° | 0.0° |
| O3 | C6 | N1 | C7 | 0.4° | 0.0° |
| C6 | O3 | C12 | C7 | 0.3° | 0.1° |
| C6 | O3 | C12 | C11 | 178.6° | 180.0° |
| N1 | C7 | C8 | C12 | 179.3° | 179.9° |
| N1 | C7 | C8 | C9 | 179.1° | 179.9° |
| N1 | C7 | C8 | H8 | 0.9° | 0.0° |
| N1 | C7 | C12 | C11 | 179.0° | 180.0° |
| N1 | C7 | C12 | O3 | 0.1° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.3° |
| C7 | C8 | C9 | O4 | 179.1° | 180.0° |
| C8 | C7 | C12 | C11 | 0.4° | 0.1° |
| C8 | C7 | C12 | O3 | 179.5° | 180.0° |
| C12 | C7 | C8 | C9 | 0.2° | 0.0° |
| C12 | C7 | C8 | H8 | 179.8° | 179.9° |
| C7 | C12 | C11 | C10 | 0.4° | 0.3° |
| C7 | C12 | C11 | O3 | 178.8° | 179.9° |
| C7 | C12 | C11 | C17 | 178.5° | 180.0° |
| C8 | C9 | C10 | O4 | 178.9° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.6° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C8 | C9 | O4 | C13 | 173.5° | 0.0° |
| H8 | C8 | C9 | C10 | 180.0° | 179.7° |
| H8 | C8 | C9 | O4 | 1.0° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.4° |
| C9 | C10 | C11 | C12 | 0.2° | 0.6° |
| C9 | C10 | C11 | C17 | 178.7° | 179.7° |
| C10 | C9 | O4 | C13 | 5.5° | 179.7° |
| O4 | C9 | C10 | C11 | 179.0° | 179.7° |
| O4 | C9 | C10 | H10 | 1.0° | 0.3° |
| C9 | O4 | C13 | H131 | 162.2° | 60.0° |
| C9 | O4 | C13 | H132 | 42.1° | 59.9° |
| C9 | O4 | C13 | H133 | 77.8° | 180.0° |
| C10 | C11 | C12 | C17 | 178.9° | 179.8° |
| C10 | C11 | C12 | O3 | 179.2° | 179.7° |
| C10 | C11 | C17 | C16 | 1.5° | 50.0° |
| C10 | C11 | C17 | C18 | 179.3° | 130.3° |
| H10 | C10 | C11 | C12 | 179.8° | 180.0° |
| H10 | C10 | C11 | C17 | 1.3° | 0.2° |
| C12 | C11 | C17 | C16 | 177.3° | 129.7° |
| C12 | C11 | C17 | C18 | 1.9° | 49.9° |
| C17 | C11 | C12 | O3 | 0.3° | 0.1° |
| C11 | C17 | C18 | C14 | 179.6° | 180.0° |
| C11 | C17 | C16 | C19 | 179.1° | 179.8° |
| C11 | C17 | C16 | C18 | 179.2° | 179.6° |
| C11 | C17 | C16 | H16 | 0.9° | 0.3° |
| C11 | C17 | C18 | H18 | 0.4° | 0.1° |
| O4 | C13 | H131 | H132 | 120.0° | 119.9° |
| O4 | C13 | H131 | H133 | 120.0° | 120.0° |
| O4 | C13 | H132 | H133 | 120.0° | 120.0° |
| H131 | C13 | H132 | H133 | 120.0° | 120.1° |
| C15 | C14 | C18 | H14 | 180.0° | 180.0° |
| C14 | C15 | C19 | H15 | 180.0° | 180.0° |
| C14 | C15 | C19 | C16 | 0.4° | 0.3° |
| C14 | C15 | C19 | N2 | 179.9° | 180.0° |
| C15 | C14 | C18 | C17 | 0.4° | 0.1° |
| C15 | C14 | C18 | H18 | 179.6° | 180.0° |
| C18 | C14 | C15 | C19 | 0.0° | 0.0° |
| C18 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C18 | C17 | C16 | 0.3° | 0.3° |
| C14 | C18 | C17 | H18 | 180.0° | 179.9° |
| H14 | C14 | C15 | C19 | 180.0° | 179.9° |
| H14 | C14 | C15 | H15 | 0.0° | 0.0° |
| H14 | C14 | C18 | C17 | 179.6° | 179.9° |
| H14 | C14 | C18 | H18 | 0.4° | 0.0° |
| C15 | C19 | C16 | N2 | 179.7° | 179.7° |
| C15 | C19 | C16 | C17 | 0.4° | 0.6° |
| C15 | C19 | C16 | H16 | 179.6° | 180.0° |
| C15 | C19 | N2 | HN21 | 44.1° | 0.0° |
| C15 | C19 | N2 | HN22 | 75.9° | 180.0° |
| H15 | C15 | C19 | C16 | 179.6° | 179.8° |
| H15 | C15 | C19 | N2 | 0.1° | 0.1° |
| C19 | C16 | C17 | H16 | 180.0° | 179.4° |
| C19 | C16 | C17 | C18 | 0.1° | 0.6° |
| C16 | C19 | N2 | HN21 | 136.2° | 179.7° |
| C16 | C19 | N2 | HN22 | 103.8° | 0.3° |
| N2 | C19 | C16 | C17 | 179.9° | 179.7° |
| N2 | C19 | C16 | H16 | 0.2° | 0.3° |
| C19 | N2 | HN21 | HN22 | 120.0° | 179.9° |
| C16 | C17 | C18 | H18 | 179.7° | 179.7° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
