ROF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C8 | doub | 1.22Å | 1.22Å | |
| C23 | C22 | sing | 1.53Å | 1.58Å | |
| C23 | C21 | sing | 1.53Å | 1.52Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C22 | C21 | sing | 1.53Å | 1.44Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C21 | C20 | sing | 1.53Å | 1.50Å | |
| C21 | H21 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.47Å | 1.52Å | |
| C8 | N7 | sing | 1.35Å | 1.34Å | |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | O15 | sing | 1.36Å | 1.39Å | |
| C12 | C13 | sing | 1.39Å | 1.49Å | Aromatic |
| O15 | C16 | sing | 1.43Å | 1.42Å | |
| C16 | F18 | sing | 1.40Å | 1.37Å | |
| C16 | F17 | sing | 1.40Å | 1.36Å | |
| C16 | H16 | sing | 1.09Å | 1.12Å | |
| C13 | O19 | sing | 1.36Å | 1.38Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| O19 | C20 | sing | 1.43Å | 1.43Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| N7 | C6 | sing | 1.40Å | 1.36Å | |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C6 | C5 | doub | 1.39Å | 1.49Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.49Å | Aromatic |
| C5 | CL26 | sing | 1.74Å | 1.71Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| N3 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | CL25 | sing | 1.74Å | 1.71Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C8 | C9 | 116.9° | 120.0° |
| O24 | C8 | N7 | 122.4° | 120.0° |
| C22 | C23 | C21 | 55.3° | 60.0° |
| C22 | C23 | H231 | 137.7° | 117.5° |
| C22 | C23 | H232 | 137.8° | 117.4° |
| C23 | C22 | C21 | 60.4° | 60.0° |
| C23 | C22 | H221 | 134.8° | 117.5° |
| C23 | C22 | H222 | 134.8° | 117.4° |
| C21 | C23 | H231 | 137.7° | 117.5° |
| C21 | C23 | H232 | 137.8° | 117.5° |
| C23 | C21 | C22 | 64.3° | 60.0° |
| C23 | C21 | C20 | 135.5° | 117.5° |
| C23 | C21 | H21 | 136.0° | 117.5° |
| H231 | C23 | H232 | 66.6° | 115.6° |
| C21 | C22 | H221 | 134.8° | 117.5° |
| C21 | C22 | H222 | 134.8° | 117.5° |
| C22 | C21 | C20 | 136.0° | 117.5° |
| C22 | C21 | H21 | 135.5° | 117.5° |
| H221 | C22 | H222 | 70.8° | 115.6° |
| C20 | C21 | H21 | 64.5° | 115.6° |
| C21 | C20 | O19 | 110.8° | 109.5° |
| C21 | C20 | H201 | 111.8° | 109.4° |
| C21 | C20 | H202 | 111.7° | 109.5° |
| C9 | C8 | N7 | 120.6° | 120.0° |
| C8 | C9 | C10 | 122.4° | 120.1° |
| C8 | C9 | C14 | 118.3° | 120.1° |
| C8 | N7 | C6 | 122.2° | 120.0° |
| C8 | N7 | HN7 | 118.4° | 120.0° |
| C10 | C9 | C14 | 119.3° | 119.8° |
| C9 | C10 | C11 | 122.0° | 120.0° |
| C9 | C10 | H10 | 119.3° | 120.0° |
| C9 | C14 | C13 | 121.5° | 119.9° |
| C9 | C14 | H14 | 118.7° | 120.1° |
| C11 | C10 | H10 | 118.8° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.1° |
| C10 | C11 | H11 | 119.7° | 119.9° |
| C12 | C11 | H11 | 119.8° | 119.9° |
| C11 | C12 | O15 | 124.2° | 119.9° |
| C11 | C12 | C13 | 117.9° | 120.2° |
| O15 | C12 | C13 | 117.8° | 119.9° |
| C12 | O15 | C16 | 124.7° | 106.8° |
| C12 | C13 | O19 | 119.2° | 120.0° |
| C12 | C13 | C14 | 118.8° | 119.9° |
| O15 | C16 | F18 | 107.3° | 109.5° |
| O15 | C16 | F17 | 107.9° | 109.5° |
| O15 | C16 | H16 | 112.6° | 109.4° |
| F18 | C16 | F17 | 111.6° | 109.5° |
| F18 | C16 | H16 | 109.0° | 109.4° |
| F17 | C16 | H16 | 108.5° | 109.5° |
| O19 | C13 | C14 | 121.9° | 120.0° |
| C13 | O19 | C20 | 122.0° | 106.8° |
| C13 | C14 | H14 | 119.8° | 120.0° |
| O19 | C20 | H201 | 111.7° | 109.5° |
| O19 | C20 | H202 | 111.7° | 109.5° |
| H201 | C20 | H202 | 98.6° | 109.4° |
| C6 | N7 | HN7 | 119.4° | 120.0° |
| N7 | C6 | C5 | 125.7° | 120.9° |
| N7 | C6 | C1 | 119.8° | 120.9° |
| C5 | C6 | C1 | 114.5° | 118.3° |
| C6 | C5 | CL26 | 121.6° | 120.5° |
| C6 | C5 | C4 | 119.6° | 119.1° |
| C6 | C1 | C2 | 120.4° | 119.1° |
| C6 | C1 | CL25 | 120.6° | 120.5° |
| CL26 | C5 | C4 | 118.8° | 120.5° |
| C5 | C4 | N3 | 121.6° | 120.8° |
| C5 | C4 | H4 | 120.7° | 119.5° |
| N3 | C4 | H4 | 117.7° | 119.6° |
| C4 | N3 | C2 | 123.3° | 121.9° |
| N3 | C2 | C1 | 120.6° | 120.8° |
| N3 | C2 | H2 | 118.0° | 119.6° |
| C1 | C2 | H2 | 121.3° | 119.6° |
| C2 | C1 | CL25 | 119.0° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C8 | C9 | N7 | 178.5° | 180.0° |
| O24 | C8 | C9 | C10 | 174.9° | 180.0° |
| O24 | C8 | C9 | C14 | 5.0° | 0.0° |
| O24 | C8 | N7 | C6 | 3.7° | 0.0° |
| O24 | C8 | N7 | HN7 | 176.3° | 180.0° |
| C22 | C23 | C21 | H231 | 125.3° | 107.5° |
| C22 | C23 | C21 | H232 | 125.3° | 107.4° |
| C22 | C23 | H231 | H232 | 136.3° | 145.6° |
| C23 | C22 | C21 | H221 | 125.3° | 107.5° |
| C23 | C22 | C21 | H222 | 125.3° | 107.4° |
| C23 | C22 | H221 | H222 | 134.9° | 145.6° |
| C22 | C23 | C21 | C20 | 130.4° | 107.5° |
| C22 | C23 | C21 | H21 | 129.9° | 107.5° |
| C21 | C23 | H231 | H232 | 136.3° | 145.7° |
| C23 | C21 | C20 | H21 | 130.7° | 145.7° |
| C23 | C21 | C20 | O19 | 112.4° | 180.0° |
| C23 | C21 | C20 | H201 | 12.9° | 60.0° |
| C23 | C21 | C20 | H202 | 122.3° | 59.9° |
| H231 | C23 | C22 | H221 | 109.5° | 145.0° |
| H231 | C23 | C22 | H222 | 0.0° | 0.0° |
| H231 | C23 | C21 | C20 | 5.1° | 145.0° |
| H231 | C23 | C21 | H21 | 104.8° | 0.0° |
| H232 | C23 | C22 | H221 | 0.0° | 0.0° |
| H232 | C23 | C22 | H222 | 109.4° | 145.0° |
| H232 | C23 | C21 | C20 | 104.3° | 0.0° |
| H232 | C23 | C21 | H21 | 4.6° | 145.1° |
| C21 | C22 | H221 | H222 | 134.9° | 145.7° |
| C22 | C21 | C20 | H21 | 130.1° | 145.7° |
| C22 | C21 | C20 | O19 | 13.1° | 111.4° |
| C22 | C21 | C20 | H201 | 112.1° | 128.6° |
| C22 | C21 | C20 | H202 | 138.4° | 8.7° |
| H221 | C22 | C21 | C20 | 104.9° | 0.0° |
| H221 | C22 | C21 | H21 | 5.2° | 145.0° |
| H222 | C22 | C21 | C20 | 4.6° | 145.1° |
| H222 | C22 | C21 | H21 | 104.3° | 0.1° |
| C21 | C20 | O19 | C13 | 156.7° | 180.0° |
| C21 | C20 | O19 | H201 | 125.3° | 120.0° |
| C21 | C20 | O19 | H202 | 125.3° | 120.1° |
| C21 | C20 | H201 | H202 | 117.6° | 120.0° |
| H21 | C21 | C20 | O19 | 117.0° | 34.3° |
| H21 | C21 | C20 | H201 | 117.8° | 85.7° |
| H21 | C21 | C20 | H202 | 8.3° | 154.4° |
| C8 | C9 | C10 | C14 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 179.9° | 179.9° |
| C8 | C9 | C10 | H10 | 0.1° | 0.0° |
| C8 | C9 | C14 | C13 | 180.0° | 179.8° |
| C8 | C9 | C14 | H14 | 0.1° | 0.0° |
| C9 | C8 | N7 | C6 | 174.7° | 180.0° |
| C9 | C8 | N7 | HN7 | 5.3° | 0.0° |
| N7 | C8 | C9 | C10 | 6.6° | 0.0° |
| N7 | C8 | C9 | C14 | 173.5° | 180.0° |
| C8 | N7 | C6 | HN7 | 180.0° | 180.0° |
| C8 | N7 | C6 | C5 | 61.2° | 60.3° |
| C8 | N7 | C6 | C1 | 119.5° | 120.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C9 | C14 | C13 | 0.1° | 0.3° |
| C10 | C9 | C14 | H14 | 180.0° | 179.9° |
| C14 | C9 | C10 | C11 | 0.2° | 0.0° |
| C14 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.6° |
| C9 | C14 | C13 | O19 | 178.1° | 180.0° |
| C9 | C14 | C13 | H14 | 180.0° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | O15 | 178.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.3° |
| H10 | C10 | C11 | C12 | 179.9° | 180.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| C11 | C12 | O15 | C13 | 178.9° | 179.6° |
| C11 | C12 | O15 | C16 | 8.4° | 0.0° |
| C11 | C12 | C13 | O19 | 178.3° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.6° |
| H11 | C11 | C12 | O15 | 1.2° | 0.0° |
| H11 | C11 | C12 | C13 | 179.9° | 179.7° |
| C12 | O15 | C16 | F18 | 52.0° | 60.0° |
| C12 | O15 | C16 | F17 | 68.4° | 60.0° |
| C12 | O15 | C16 | H16 | 171.9° | 180.0° |
| O15 | C12 | C13 | O19 | 0.7° | 0.4° |
| O15 | C12 | C13 | C14 | 178.8° | 179.7° |
| C13 | C12 | O15 | C16 | 172.7° | 179.7° |
| C12 | C13 | O19 | C14 | 178.0° | 179.3° |
| C12 | C13 | O19 | C20 | 143.3° | 179.4° |
| C12 | C13 | C14 | H14 | 179.9° | 179.6° |
| O15 | C16 | F18 | F17 | 118.0° | 120.0° |
| O15 | C16 | F18 | H16 | 122.2° | 119.9° |
| O15 | C16 | F17 | H16 | 122.3° | 120.0° |
| F18 | C16 | F17 | H16 | 120.1° | 120.0° |
| C13 | O19 | C20 | H201 | 31.4° | 60.1° |
| C13 | O19 | C20 | H202 | 78.1° | 59.9° |
| O19 | C13 | C14 | H14 | 1.9° | 0.3° |
| C14 | C13 | O19 | C20 | 38.7° | 0.1° |
| O19 | C20 | H201 | H202 | 117.6° | 120.0° |
| N7 | C6 | C5 | C1 | 179.4° | 179.6° |
| N7 | C6 | C5 | CL26 | 1.6° | 0.3° |
| N7 | C6 | C5 | C4 | 179.7° | 179.8° |
| N7 | C6 | C1 | C2 | 179.5° | 179.9° |
| N7 | C6 | C1 | CL25 | 0.4° | 0.1° |
| HN7 | N7 | C6 | C5 | 118.8° | 119.7° |
| HN7 | N7 | C6 | C1 | 60.5° | 59.9° |
| C6 | C5 | CL26 | C4 | 178.1° | 179.5° |
| C6 | C5 | C4 | N3 | 0.5° | 0.6° |
| C6 | C5 | C4 | H4 | 179.4° | 179.8° |
| C5 | C6 | C1 | C2 | 0.1° | 0.3° |
| C5 | C6 | C1 | CL25 | 179.8° | 179.7° |
| C1 | C6 | C5 | CL26 | 177.7° | 179.9° |
| C1 | C6 | C5 | C4 | 0.4° | 0.6° |
| C6 | C1 | C2 | N3 | 0.0° | 0.1° |
| C6 | C1 | C2 | CL25 | 179.9° | 179.9° |
| C6 | C1 | C2 | H2 | 180.0° | 179.9° |
| CL26 | C5 | C4 | N3 | 177.6° | 179.9° |
| CL26 | C5 | C4 | H4 | 2.4° | 0.3° |
| C5 | C4 | N3 | H4 | 180.0° | 179.6° |
| C5 | C4 | N3 | C2 | 0.4° | 0.4° |
| C4 | N3 | C2 | C1 | 0.1° | 0.1° |
| C4 | N3 | C2 | H2 | 179.9° | 179.9° |
| H4 | C4 | N3 | C2 | 179.6° | 180.0° |
| N3 | C2 | C1 | H2 | 180.0° | 180.0° |
| N3 | C2 | C1 | CL25 | 179.9° | 180.0° |
| H2 | C2 | C1 | CL25 | 0.1° | 0.0° |
