62P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.40Å | 1.48Å | Aromatic |
| C2 | C1 | doub | 1.37Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | S8 | sing | 1.76Å | 1.77Å | |
| C3 | N4 | doub | 1.30Å | 1.26Å | Aromatic |
| S8 | O19 | doub | 1.42Å | 1.45Å | |
| S8 | O18 | doub | 1.42Å | 1.44Å | |
| S8 | C9 | sing | 1.76Å | 1.79Å | |
| C9 | O13 | sing | 1.34Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.33Å | Aromatic |
| O13 | C12 | sing | 1.35Å | 1.38Å | Aromatic |
| C12 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | CL21 | sing | 1.74Å | 1.73Å | |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | sing | 1.47Å | 1.50Å | Aromatic |
| C10 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| N4 | N5 | sing | 1.28Å | 1.34Å | Aromatic |
| N5 | C6 | sing | 1.35Å | 1.30Å | Aromatic |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C6 | O7 | doub | 1.22Å | 1.23Å | |
| C6 | C1 | sing | 1.41Å | 1.48Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 116.7° | 118.3° |
| C3 | C2 | H2 | 121.6° | 120.9° |
| C2 | C3 | S8 | 117.8° | 119.8° |
| C2 | C3 | N4 | 122.5° | 120.5° |
| C1 | C2 | H2 | 121.6° | 120.8° |
| C2 | C1 | C6 | 117.8° | 117.8° |
| C2 | C1 | H1 | 121.1° | 121.1° |
| S8 | C3 | N4 | 119.4° | 119.7° |
| C3 | S8 | O19 | 105.6° | 105.8° |
| C3 | S8 | O18 | 108.6° | 105.8° |
| C3 | S8 | C9 | 101.6° | 107.4° |
| C3 | N4 | N5 | 120.7° | 122.4° |
| O19 | S8 | O18 | 126.7° | 125.3° |
| O19 | S8 | C9 | 106.2° | 105.7° |
| O18 | S8 | C9 | 105.5° | 105.8° |
| S8 | C9 | O13 | 117.4° | 124.9° |
| S8 | C9 | C10 | 125.0° | 124.9° |
| O13 | C9 | C10 | 117.5° | 110.1° |
| C9 | O13 | C12 | 102.5° | 110.9° |
| C9 | C10 | C11 | 102.8° | 106.2° |
| C9 | C10 | C20 | 130.6° | 126.9° |
| O13 | C12 | C17 | 121.6° | 133.4° |
| O13 | C12 | C11 | 113.3° | 107.3° |
| C17 | C12 | C11 | 125.2° | 119.3° |
| C12 | C17 | C16 | 114.7° | 119.9° |
| C12 | C17 | H17 | 122.7° | 120.0° |
| C12 | C11 | C14 | 121.5° | 120.2° |
| C12 | C11 | C10 | 103.9° | 105.5° |
| C16 | C17 | H17 | 122.7° | 120.1° |
| C17 | C16 | C15 | 118.9° | 120.7° |
| C17 | C16 | H16 | 120.5° | 119.6° |
| C15 | C16 | H16 | 120.6° | 119.6° |
| C16 | C15 | CL21 | 116.3° | 119.9° |
| C16 | C15 | C14 | 126.5° | 120.2° |
| CL21 | C15 | C14 | 117.2° | 119.9° |
| C15 | C14 | C11 | 113.3° | 119.6° |
| C15 | C14 | H14 | 123.3° | 120.2° |
| C11 | C14 | H14 | 123.4° | 120.2° |
| C14 | C11 | C10 | 134.6° | 134.3° |
| C11 | C10 | C20 | 126.6° | 126.9° |
| C10 | C20 | H201 | 109.5° | 109.5° |
| C10 | C20 | H202 | 109.5° | 109.5° |
| C10 | C20 | H203 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| N4 | N5 | C6 | 123.2° | 121.7° |
| N4 | N5 | HN5 | 118.4° | 119.1° |
| C6 | N5 | HN5 | 118.4° | 119.2° |
| N5 | C6 | O7 | 123.5° | 120.4° |
| N5 | C6 | C1 | 119.1° | 119.3° |
| O7 | C6 | C1 | 117.3° | 120.4° |
| C6 | C1 | H1 | 121.1° | 121.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 179.5° |
| C2 | C3 | S8 | N4 | 173.4° | 179.7° |
| C2 | C3 | S8 | O19 | 43.7° | 27.3° |
| C2 | C3 | S8 | O18 | 94.8° | 162.1° |
| C2 | C3 | S8 | C9 | 154.3° | 85.3° |
| C2 | C3 | N4 | N5 | 0.6° | 0.3° |
| C3 | C2 | C1 | C6 | 0.0° | 0.5° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | S8 | 173.3° | 179.8° |
| C1 | C2 | C3 | N4 | 0.2° | 0.6° |
| C2 | C1 | C6 | N5 | 0.2° | 0.2° |
| C2 | C1 | C6 | O7 | 180.0° | 179.7° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| H2 | C2 | C3 | S8 | 6.7° | 0.2° |
| H2 | C2 | C3 | N4 | 179.9° | 179.9° |
| H2 | C2 | C1 | C6 | 180.0° | 180.0° |
| H2 | C2 | C1 | H1 | 0.0° | 0.2° |
| C3 | S8 | O19 | O18 | 128.3° | 123.1° |
| C3 | S8 | O19 | C9 | 107.3° | 113.7° |
| C3 | S8 | O18 | C9 | 108.2° | 113.7° |
| C3 | S8 | C9 | O13 | 78.0° | 90.0° |
| C3 | S8 | C9 | C10 | 98.5° | 89.5° |
| S8 | C3 | N4 | N5 | 173.6° | 180.0° |
| N4 | C3 | S8 | O19 | 142.9° | 152.4° |
| N4 | C3 | S8 | O18 | 78.6° | 17.6° |
| N4 | C3 | S8 | C9 | 32.3° | 95.1° |
| C3 | N4 | N5 | C6 | 0.8° | 0.1° |
| C3 | N4 | N5 | HN5 | 179.2° | 180.0° |
| O19 | S8 | O18 | C9 | 124.6° | 123.1° |
| O19 | S8 | C9 | O13 | 171.8° | 157.4° |
| O19 | S8 | C9 | C10 | 11.7° | 23.1° |
| O18 | S8 | C9 | O13 | 35.2° | 22.6° |
| O18 | S8 | C9 | C10 | 148.3° | 157.9° |
| S8 | C9 | O13 | C10 | 176.8° | 179.6° |
| S8 | C9 | O13 | C12 | 176.8° | 180.0° |
| S8 | C9 | C10 | C11 | 176.7° | 180.0° |
| S8 | C9 | C10 | C20 | 3.6° | 0.2° |
| C9 | O13 | C12 | C17 | 179.9° | 179.7° |
| C9 | O13 | C12 | C11 | 0.2° | 0.3° |
| O13 | C9 | C10 | C11 | 0.2° | 0.4° |
| O13 | C9 | C10 | C20 | 179.9° | 179.8° |
| C10 | C9 | O13 | C12 | 0.0° | 0.4° |
| C9 | C10 | C11 | C12 | 0.3° | 0.2° |
| C9 | C10 | C11 | C14 | 180.0° | 179.7° |
| C9 | C10 | C11 | C20 | 179.8° | 179.8° |
| C9 | C10 | C20 | H201 | 11.3° | 90.3° |
| C9 | C10 | C20 | H202 | 108.7° | 29.7° |
| C9 | C10 | C20 | H203 | 131.3° | 149.7° |
| O13 | C12 | C17 | C11 | 179.7° | 180.0° |
| O13 | C12 | C17 | C16 | 180.0° | 180.0° |
| O13 | C12 | C17 | H17 | 0.0° | 0.0° |
| O13 | C12 | C11 | C14 | 179.9° | 180.0° |
| O13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C17 | C16 | H17 | 180.0° | 180.0° |
| C12 | C17 | C16 | C15 | 0.2° | 0.0° |
| C12 | C17 | C16 | H16 | 179.8° | 180.0° |
| C17 | C12 | C11 | C14 | 0.2° | 0.0° |
| C17 | C12 | C11 | C10 | 180.0° | 180.0° |
| C11 | C12 | C17 | C16 | 0.4° | 0.0° |
| C11 | C12 | C17 | H17 | 179.6° | 180.0° |
| C12 | C11 | C14 | C15 | 0.1° | 0.0° |
| C12 | C11 | C14 | C10 | 179.7° | 179.9° |
| C12 | C11 | C14 | H14 | 179.9° | 180.0° |
| C12 | C11 | C10 | C20 | 180.0° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | CL21 | 179.6° | 179.9° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| H17 | C17 | C16 | C15 | 179.7° | 180.0° |
| H17 | C17 | C16 | H16 | 0.2° | 0.1° |
| C16 | C15 | CL21 | C14 | 179.7° | 180.0° |
| C16 | C15 | C14 | C11 | 0.2° | 0.0° |
| C16 | C15 | C14 | H14 | 179.8° | 180.0° |
| H16 | C16 | C15 | CL21 | 0.4° | 0.0° |
| H16 | C16 | C15 | C14 | 180.0° | 180.0° |
| CL21 | C15 | C14 | C11 | 179.5° | 180.0° |
| CL21 | C15 | C14 | H14 | 0.5° | 0.1° |
| C15 | C14 | C11 | H14 | 180.0° | 180.0° |
| C15 | C14 | C11 | C10 | 179.7° | 179.9° |
| C14 | C11 | C10 | C20 | 0.2° | 0.1° |
| H14 | C14 | C11 | C10 | 0.4° | 0.1° |
| C11 | C10 | C20 | H201 | 168.4° | 90.0° |
| C11 | C10 | C20 | H202 | 71.6° | 150.0° |
| C11 | C10 | C20 | H203 | 48.4° | 30.0° |
| C10 | C20 | H201 | H202 | 120.0° | 120.0° |
| C10 | C20 | H201 | H203 | 120.0° | 120.0° |
| C10 | C20 | H202 | H203 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| N4 | N5 | C6 | HN5 | 180.0° | 180.0° |
| N4 | N5 | C6 | O7 | 179.6° | 179.9° |
| N4 | N5 | C6 | C1 | 0.7° | 0.0° |
| N5 | C6 | O7 | C1 | 179.7° | 179.9° |
| N5 | C6 | C1 | H1 | 179.7° | 180.0° |
| HN5 | N5 | C6 | O7 | 0.4° | 0.0° |
| HN5 | N5 | C6 | C1 | 179.3° | 179.9° |
| O7 | C6 | C1 | H1 | 0.0° | 0.1° |
