53N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.52Å | Aromatic |
| C6 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | S8 | sing | 1.76Å | 1.79Å | Aromatic |
| C7 | C16 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C15 | C9 | doub | 1.34Å | 1.32Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.47Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N2 | sing | 1.48Å | 1.39Å | |
| C1 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| N2 | O3 | sing | 1.22Å | 1.25Å | |
| N2 | O4 | doub | 1.22Å | 1.25Å | |
| S8 | C9 | sing | 1.76Å | 1.78Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | O13 | sing | 1.34Å | 1.33Å | |
| C12 | O14 | doub | 1.21Å | 1.23Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C1 | 120.9° | 119.8° |
| C5 | C6 | C7 | 120.6° | 120.1° |
| C5 | C6 | C17 | 118.4° | 119.7° |
| C6 | C5 | H5 | 119.5° | 120.0° |
| C5 | C1 | N2 | 119.5° | 119.9° |
| C5 | C1 | C19 | 121.5° | 120.2° |
| C1 | C5 | H5 | 119.6° | 120.1° |
| C7 | C6 | C17 | 121.0° | 120.2° |
| C6 | C7 | S8 | 119.8° | 125.3° |
| C6 | C7 | C16 | 128.1° | 125.2° |
| C6 | C17 | C18 | 119.9° | 119.9° |
| C6 | C17 | H17 | 120.0° | 120.1° |
| S8 | C7 | C16 | 111.9° | 109.5° |
| C7 | S8 | C9 | 89.8° | 91.0° |
| C7 | C16 | C15 | 112.0° | 114.7° |
| C7 | C16 | H16 | 124.0° | 122.7° |
| C9 | C10 | C11 | 118.7° | 109.5° |
| C10 | C9 | C15 | 129.7° | 125.2° |
| C10 | C9 | S8 | 117.9° | 125.1° |
| C9 | C10 | H10 | 106.5° | 109.5° |
| C9 | C10 | H10A | 104.4° | 109.5° |
| C10 | C11 | C12 | 109.2° | 109.5° |
| C11 | C10 | H10 | 106.5° | 109.4° |
| C11 | C10 | H10A | 104.4° | 109.4° |
| C10 | C11 | H11 | 109.6° | 109.4° |
| C10 | C11 | H11A | 109.6° | 109.4° |
| C9 | C15 | C16 | 113.9° | 115.1° |
| C15 | C9 | S8 | 112.3° | 109.7° |
| C9 | C15 | H15 | 123.0° | 122.5° |
| C16 | C15 | H15 | 123.0° | 122.5° |
| C15 | C16 | H16 | 124.0° | 122.6° |
| C17 | C18 | C19 | 123.2° | 120.1° |
| C18 | C17 | H17 | 120.0° | 120.0° |
| C17 | C18 | H18 | 118.4° | 119.9° |
| N2 | C1 | C19 | 118.7° | 119.9° |
| C1 | N2 | O3 | 118.9° | 120.0° |
| C1 | N2 | O4 | 112.2° | 120.0° |
| C1 | C19 | C18 | 116.0° | 120.3° |
| C1 | C19 | H19 | 122.0° | 119.9° |
| O3 | N2 | O4 | 129.0° | 120.0° |
| C11 | C12 | O13 | 117.1° | 120.0° |
| C11 | C12 | O14 | 119.3° | 120.0° |
| C12 | C11 | H11 | 109.6° | 109.5° |
| C12 | C11 | H11A | 109.6° | 109.5° |
| O13 | C12 | O14 | 123.6° | 119.9° |
| C12 | O13 | H13 | 109.5° | 117.1° |
| C19 | C18 | H18 | 118.4° | 119.9° |
| C18 | C19 | H19 | 122.0° | 119.8° |
| H10 | C10 | H10A | 117.0° | 109.5° |
| H11 | C11 | H11A | 109.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C1 | H5 | 180.0° | 179.7° |
| C5 | C6 | C7 | C17 | 179.3° | 180.0° |
| C5 | C6 | C7 | S8 | 164.9° | 0.0° |
| C5 | C6 | C7 | C16 | 8.7° | 179.7° |
| C5 | C6 | C17 | C18 | 0.3° | 0.0° |
| C6 | C5 | C1 | N2 | 175.0° | 180.0° |
| C6 | C5 | C1 | C19 | 0.4° | 0.0° |
| C5 | C6 | C17 | H17 | 179.7° | 180.0° |
| C1 | C5 | C6 | C7 | 179.3° | 179.9° |
| C1 | C5 | C6 | C17 | 0.0° | 0.0° |
| C5 | C1 | N2 | C19 | 174.8° | 180.0° |
| C5 | C1 | N2 | O3 | 168.4° | 0.0° |
| C5 | C1 | N2 | O4 | 11.7° | 179.9° |
| C5 | C1 | C19 | C18 | 0.5° | 0.0° |
| C5 | C1 | C19 | H19 | 179.5° | 180.0° |
| C6 | C7 | S8 | C16 | 174.6° | 179.7° |
| C6 | C7 | C16 | C15 | 174.1° | 179.8° |
| C7 | C6 | C17 | C18 | 179.1° | 180.0° |
| C6 | C7 | S8 | C9 | 174.7° | 180.0° |
| C7 | C6 | C5 | H5 | 0.7° | 0.3° |
| C7 | C6 | C17 | H17 | 1.0° | 0.0° |
| C6 | C7 | C16 | H16 | 5.9° | 0.0° |
| C17 | C6 | C7 | S8 | 14.4° | 179.9° |
| C17 | C6 | C7 | C16 | 172.0° | 0.3° |
| C6 | C17 | C18 | H17 | 180.0° | 180.0° |
| C6 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C6 | C5 | H5 | 180.0° | 179.7° |
| C6 | C17 | C18 | H18 | 179.8° | 180.0° |
| C7 | S8 | C9 | C10 | 179.8° | 180.0° |
| C7 | S8 | C9 | C15 | 0.0° | 0.0° |
| S8 | C7 | C16 | C15 | 0.1° | 0.5° |
| S8 | C7 | C16 | H16 | 179.9° | 179.7° |
| C7 | C16 | C15 | C9 | 0.0° | 0.5° |
| C7 | C16 | C15 | H16 | 180.0° | 179.8° |
| C16 | C7 | S8 | C9 | 0.1° | 0.3° |
| C7 | C16 | C15 | H15 | 179.9° | 179.7° |
| C9 | C10 | C11 | H10 | 120.0° | 120.1° |
| C9 | C10 | C11 | H10A | 115.6° | 120.0° |
| C10 | C9 | C15 | S8 | 179.9° | 180.0° |
| C10 | C9 | C15 | C16 | 179.9° | 179.7° |
| C9 | C10 | C11 | C12 | 80.6° | 180.0° |
| C9 | C10 | H10 | H10A | 116.2° | 120.0° |
| C10 | C9 | C15 | H15 | 0.1° | 0.0° |
| C9 | C10 | C11 | H11 | 159.4° | 59.9° |
| C9 | C10 | C11 | H11A | 39.5° | 60.0° |
| C11 | C10 | C9 | C15 | 95.6° | 90.0° |
| C11 | C10 | C9 | S8 | 84.6° | 90.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 120.1° | 119.9° |
| C10 | C11 | C12 | O13 | 166.7° | 180.0° |
| C10 | C11 | C12 | O14 | 13.2° | 0.1° |
| C11 | C10 | H10 | H10A | 116.2° | 119.9° |
| C10 | C11 | H11 | H11A | 120.1° | 119.9° |
| C9 | C15 | C16 | H15 | 180.0° | 179.8° |
| C15 | C9 | C10 | H10 | 144.5° | 150.0° |
| C15 | C9 | C10 | H10A | 20.1° | 30.0° |
| C9 | C15 | C16 | H16 | 180.0° | 179.7° |
| C16 | C15 | C9 | S8 | 0.0° | 0.3° |
| C17 | C18 | C19 | C1 | 0.3° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C1 | N2 | O3 | O4 | 180.0° | 179.9° |
| N2 | C1 | C19 | C18 | 175.2° | 180.0° |
| N2 | C1 | C5 | H5 | 5.0° | 0.3° |
| N2 | C1 | C19 | H19 | 4.8° | 0.0° |
| C19 | C1 | N2 | O3 | 6.4° | 179.9° |
| C19 | C1 | N2 | O4 | 173.6° | 0.0° |
| C1 | C19 | C18 | H19 | 180.0° | 180.0° |
| C19 | C1 | C5 | H5 | 179.6° | 179.7° |
| C1 | C19 | C18 | H18 | 179.8° | 180.0° |
| S8 | C9 | C10 | H10 | 35.4° | 30.0° |
| S8 | C9 | C10 | H10A | 159.8° | 150.1° |
| S8 | C9 | C15 | H15 | 180.0° | 179.9° |
| C11 | C12 | O13 | O14 | 179.9° | 179.9° |
| C12 | C11 | C10 | H10 | 39.4° | 59.9° |
| C12 | C11 | C10 | H10A | 163.8° | 60.0° |
| C12 | C11 | H11 | H11A | 120.1° | 120.0° |
| C11 | C12 | O13 | H13 | 179.9° | 179.9° |
| O13 | C12 | C11 | H11 | 73.3° | 60.0° |
| O13 | C12 | C11 | H11A | 46.6° | 60.1° |
| O14 | C12 | C11 | H11 | 106.8° | 119.9° |
| O14 | C12 | C11 | H11A | 133.3° | 120.0° |
| O14 | C12 | O13 | H13 | 0.0° | 0.0° |
| C19 | C18 | C17 | H17 | 179.8° | 180.0° |
| H10 | C10 | C11 | H11 | 80.6° | NaN° |
| H10 | C10 | C11 | H11A | 159.5° | 60.0° |
| H10A | C10 | C11 | H11 | 43.8° | 60.0° |
| H10A | C10 | C11 | H11A | 76.1° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| H17 | C17 | C18 | H18 | 0.2° | 0.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.0° |
