2X9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F4 | C33 | sing | 1.35Å | 1.34Å | |
| C37 | C33 | doub | 1.39Å | 1.38Å | Aromatic |
| C37 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| F38 | C34 | sing | 1.35Å | 1.34Å | |
| C33 | C36 | sing | 1.38Å | 1.37Å | Aromatic |
| C34 | C32 | doub | 1.40Å | 1.40Å | Aromatic |
| O24 | C20 | doub | 1.21Å | 1.27Å | |
| O23 | C20 | sing | 1.34Å | 1.25Å | |
| C36 | F13 | sing | 1.35Å | 1.34Å | |
| C36 | C35 | doub | 1.41Å | 1.38Å | Aromatic |
| C20 | C9 | sing | 1.51Å | 1.52Å | |
| C32 | C35 | sing | 1.40Å | 1.39Å | Aromatic |
| C32 | S30 | sing | 1.76Å | 1.71Å | Aromatic |
| C35 | N29 | sing | 1.35Å | 1.37Å | Aromatic |
| S30 | C28 | sing | 1.71Å | 1.75Å | Aromatic |
| C9 | C5 | sing | 1.51Å | 1.51Å | |
| N29 | C28 | doub | 1.28Å | 1.33Å | Aromatic |
| C28 | C12 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | N8 | doub | 1.32Å | 1.35Å | Aromatic |
| C3 | C12 | sing | 1.51Å | 1.50Å | |
| C3 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| N8 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C11 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| O23 | H12 | sing | 0.97Å | 0.95Å | |
| C37 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F4 | C33 | C37 | 118.7° | 119.7° |
| F4 | C33 | C36 | 119.0° | 119.7° |
| C33 | C37 | C34 | 118.1° | 120.1° |
| C37 | C33 | C36 | 122.3° | 120.6° |
| C33 | C37 | H13 | 120.9° | 120.0° |
| C37 | C34 | F38 | 120.1° | 120.0° |
| C37 | C34 | C32 | 119.9° | 120.1° |
| C34 | C37 | H13 | 120.9° | 120.0° |
| F38 | C34 | C32 | 120.0° | 119.9° |
| C33 | C36 | F13 | 120.6° | 119.8° |
| C33 | C36 | C35 | 120.5° | 120.3° |
| C34 | C32 | C35 | 120.8° | 120.4° |
| C34 | C32 | S30 | 127.8° | 131.7° |
| O24 | C20 | O23 | 125.0° | 120.0° |
| O24 | C20 | C9 | 115.6° | 120.1° |
| O23 | C20 | C9 | 119.4° | 120.0° |
| C20 | O23 | H12 | 109.5° | 117.0° |
| F13 | C36 | C35 | 118.9° | 119.8° |
| C36 | C35 | C32 | 118.4° | 118.5° |
| C36 | C35 | N29 | 127.6° | 129.6° |
| C20 | C9 | C5 | 113.3° | 109.5° |
| C20 | C9 | H5 | 108.5° | 109.5° |
| C20 | C9 | H6 | 108.5° | 109.5° |
| C35 | C32 | S30 | 111.3° | 108.0° |
| C32 | C35 | N29 | 114.0° | 111.8° |
| C32 | S30 | C28 | 88.9° | 90.8° |
| C35 | N29 | C28 | 111.9° | 117.8° |
| S30 | C28 | N29 | 113.8° | 111.5° |
| S30 | C28 | C12 | 120.6° | 124.2° |
| C9 | C5 | C6 | 119.5° | 120.4° |
| C9 | C5 | C2 | 122.2° | 120.4° |
| C5 | C9 | H5 | 108.5° | 109.5° |
| C5 | C9 | H6 | 108.5° | 109.4° |
| N29 | C28 | C12 | 125.5° | 124.3° |
| C28 | C12 | C3 | 108.2° | 109.5° |
| C28 | C12 | H10 | 109.8° | 109.5° |
| C28 | C12 | H11 | 109.8° | 109.5° |
| C6 | C5 | C2 | 118.3° | 119.1° |
| C5 | C6 | C3 | 120.4° | 118.4° |
| C5 | C6 | H4 | 119.8° | 120.8° |
| C5 | C2 | C1 | 123.0° | 119.6° |
| C5 | C2 | N8 | 120.6° | 120.8° |
| C6 | C3 | C12 | 118.4° | 120.4° |
| C6 | C3 | C7 | 118.9° | 119.2° |
| C3 | C6 | H4 | 119.8° | 120.8° |
| C1 | C2 | N8 | 116.4° | 119.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N8 | C7 | 121.6° | 121.7° |
| C12 | C3 | C7 | 122.6° | 120.4° |
| C3 | C12 | H10 | 109.8° | 109.5° |
| C3 | C12 | H11 | 109.8° | 109.5° |
| C3 | C7 | N8 | 120.0° | 120.8° |
| C3 | C7 | C11 | 121.8° | 119.6° |
| N8 | C7 | C11 | 118.0° | 119.6° |
| C7 | C11 | H7 | 109.5° | 109.5° |
| C7 | C11 | H8 | 109.5° | 109.5° |
| C7 | C11 | H9 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.4° |
| H7 | C11 | H9 | 109.4° | 109.4° |
| H8 | C11 | H9 | 109.5° | 109.4° |
| H10 | C12 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F4 | C33 | C37 | C36 | 179.9° | 180.0° |
| F4 | C33 | C37 | C34 | 179.2° | 179.7° |
| F4 | C33 | C36 | F13 | 0.1° | 0.1° |
| F4 | C33 | C36 | C35 | 178.9° | 179.8° |
| F4 | C33 | C37 | H13 | 0.8° | 0.0° |
| C33 | C37 | C34 | H13 | 180.0° | 179.7° |
| C33 | C37 | C34 | F38 | 179.8° | 179.8° |
| C33 | C37 | C34 | C32 | 0.2° | 0.2° |
| C37 | C33 | C36 | F13 | 179.8° | 179.9° |
| C37 | C33 | C36 | C35 | 1.0° | 0.2° |
| C37 | C34 | F38 | C32 | 179.5° | 180.0° |
| C34 | C37 | C33 | C36 | 0.6° | 0.3° |
| C37 | C34 | C32 | C35 | 0.2° | 0.0° |
| C37 | C34 | C32 | S30 | 177.9° | 179.9° |
| F38 | C34 | C32 | C35 | 179.7° | 180.0° |
| F38 | C34 | C32 | S30 | 2.5° | 0.1° |
| F38 | C34 | C37 | H13 | 0.2° | 0.1° |
| C33 | C36 | F13 | C35 | 178.8° | 179.9° |
| C33 | C36 | C35 | C32 | 0.9° | 0.0° |
| C33 | C36 | C35 | N29 | 179.5° | 179.9° |
| C36 | C33 | C37 | H13 | 179.3° | 180.0° |
| C34 | C32 | C35 | C36 | 0.5° | 0.1° |
| C34 | C32 | C35 | S30 | 178.1° | 179.9° |
| C34 | C32 | C35 | N29 | 179.8° | 180.0° |
| C34 | C32 | S30 | C28 | 179.3° | 179.9° |
| C32 | C34 | C37 | H13 | 179.7° | 179.9° |
| O24 | C20 | O23 | C9 | 179.1° | 179.9° |
| O24 | C20 | C9 | C5 | 177.1° | 0.1° |
| O24 | C20 | C9 | H5 | 62.3° | 120.0° |
| O24 | C20 | C9 | H6 | 56.6° | 120.0° |
| O24 | C20 | O23 | H12 | 0.0° | 0.1° |
| O23 | C20 | C9 | C5 | 2.1° | 180.0° |
| O23 | C20 | C9 | H5 | 118.5° | 60.0° |
| O23 | C20 | C9 | H6 | 122.6° | 60.1° |
| F13 | C36 | C35 | C32 | 179.7° | 179.9° |
| F13 | C36 | C35 | N29 | 0.7° | 0.0° |
| C36 | C35 | C32 | N29 | 179.6° | 179.9° |
| C36 | C35 | C32 | S30 | 178.6° | 180.0° |
| C36 | C35 | N29 | C28 | 179.3° | 179.8° |
| C20 | C9 | C5 | H5 | 120.6° | 120.1° |
| C20 | C9 | C5 | H6 | 120.6° | 120.0° |
| C20 | C9 | C5 | C6 | 79.8° | 95.0° |
| C20 | C9 | C5 | C2 | 97.8° | 84.9° |
| C20 | C9 | H5 | H6 | 118.2° | 120.0° |
| C9 | C20 | O23 | H12 | 179.1° | 180.0° |
| C35 | C32 | S30 | C28 | 1.4° | 0.2° |
| C32 | C35 | N29 | C28 | 1.1° | 0.1° |
| S30 | C32 | C35 | N29 | 1.8° | 0.1° |
| C32 | S30 | C28 | N29 | 0.8° | 0.2° |
| C32 | S30 | C28 | C12 | 178.0° | 180.0° |
| C35 | N29 | C28 | S30 | 0.0° | 0.2° |
| C35 | N29 | C28 | C12 | 178.7° | 180.0° |
| S30 | C28 | N29 | C12 | 178.7° | 179.7° |
| S30 | C28 | C12 | C3 | 6.8° | 90.3° |
| S30 | C28 | C12 | H10 | 113.0° | 149.7° |
| S30 | C28 | C12 | H11 | 126.6° | 29.7° |
| C9 | C5 | C6 | C2 | 177.7° | 179.9° |
| C9 | C5 | C6 | C3 | 178.8° | 180.0° |
| C9 | C5 | C2 | C1 | 0.1° | 0.0° |
| C9 | C5 | C2 | N8 | 178.1° | 179.7° |
| C9 | C5 | C6 | H4 | 1.2° | 0.0° |
| C5 | C9 | H5 | H6 | 118.3° | 119.9° |
| N29 | C28 | C12 | C3 | 174.6° | 90.0° |
| N29 | C28 | C12 | H10 | 65.6° | 30.0° |
| N29 | C28 | C12 | H11 | 54.8° | 150.0° |
| C28 | C12 | C3 | C6 | 90.2° | 95.3° |
| C28 | C12 | C3 | H10 | 119.8° | 120.0° |
| C28 | C12 | C3 | H11 | 119.8° | 120.0° |
| C28 | C12 | C3 | C7 | 86.9° | 85.0° |
| C28 | C12 | H10 | H11 | 120.6° | 120.0° |
| C5 | C6 | C3 | H4 | 180.0° | 179.9° |
| C6 | C5 | C2 | C1 | 177.6° | 180.0° |
| C6 | C5 | C2 | N8 | 4.3° | 0.2° |
| C5 | C6 | C3 | C12 | 174.9° | 180.0° |
| C5 | C6 | C3 | C7 | 2.3° | 0.4° |
| C6 | C5 | C9 | H5 | 40.7° | 25.1° |
| C6 | C5 | C9 | H6 | 159.6° | 145.0° |
| C2 | C5 | C6 | C3 | 1.1° | 0.1° |
| C5 | C2 | C1 | N8 | 178.2° | 179.8° |
| C5 | C2 | N8 | C7 | 3.9° | 0.2° |
| C5 | C2 | C1 | H1 | 178.2° | 89.8° |
| C5 | C2 | C1 | H2 | 58.3° | 30.2° |
| C5 | C2 | C1 | H3 | 61.7° | 150.2° |
| C2 | C5 | C6 | H4 | 178.9° | 179.9° |
| C2 | C5 | C9 | H5 | 141.7° | 155.0° |
| C2 | C5 | C9 | H6 | 22.8° | 35.0° |
| C6 | C3 | C12 | C7 | 177.1° | 179.7° |
| C6 | C3 | C7 | N8 | 2.8° | 0.3° |
| C6 | C3 | C7 | C11 | 173.5° | 179.7° |
| C6 | C3 | C12 | H10 | 150.0° | 24.7° |
| C6 | C3 | C12 | H11 | 29.6° | 144.7° |
| C1 | C2 | N8 | C7 | 177.8° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | N8 | C7 | C3 | 0.3° | 0.0° |
| C2 | N8 | C7 | C11 | 176.7° | 180.0° |
| N8 | C2 | C1 | H1 | 0.0° | 90.0° |
| N8 | C2 | C1 | H2 | 120.0° | 150.0° |
| N8 | C2 | C1 | H3 | 120.0° | 30.0° |
| C12 | C3 | C7 | N8 | 174.3° | 180.0° |
| C12 | C3 | C7 | C11 | 9.4° | 0.0° |
| C12 | C3 | C6 | H4 | 5.1° | 0.1° |
| C3 | C12 | H10 | H11 | 120.6° | 120.0° |
| C3 | C7 | N8 | C11 | 176.4° | 180.0° |
| C7 | C3 | C6 | H4 | 177.7° | 179.7° |
| C3 | C7 | C11 | H7 | 176.3° | 90.0° |
| C3 | C7 | C11 | H8 | 63.6° | 150.0° |
| C3 | C7 | C11 | H9 | 56.4° | 30.0° |
| C7 | C3 | C12 | H10 | 32.9° | 155.0° |
| C7 | C3 | C12 | H11 | 153.3° | 35.0° |
| N8 | C7 | C11 | H7 | 0.0° | 90.0° |
| N8 | C7 | C11 | H8 | 120.0° | 30.0° |
| N8 | C7 | C11 | H9 | 120.0° | 150.0° |
| C7 | C11 | H7 | H8 | 120.0° | 120.0° |
| C7 | C11 | H7 | H9 | 120.0° | 120.1° |
| C7 | C11 | H8 | H9 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H7 | C11 | H8 | H9 | 120.0° | 119.9° |
