FWB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C13 | sing | 1.47Å | 1.50Å | |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C11 | C5 | sing | 1.51Å | 1.51Å | |
| F8 | C4 | sing | 1.40Å | 1.33Å | |
| C2 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | F9 | sing | 1.40Å | 1.33Å | |
| C4 | C1 | sing | 1.51Å | 1.50Å | |
| C4 | F7 | sing | 1.40Å | 1.32Å | |
| C1 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | O12 | sing | 1.36Å | 1.36Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| N15 | H10 | sing | 1.01Å | 1.00Å | |
| N15 | H11 | sing | 1.01Å | 1.00Å | |
| O12 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C13 | C11 | 109.3° | 109.5° |
| N15 | C13 | C14 | 109.2° | 109.5° |
| N15 | C13 | H2 | 108.2° | 109.5° |
| C13 | N15 | H10 | 109.5° | 111.0° |
| C13 | N15 | H11 | 109.4° | 111.0° |
| C11 | C13 | C14 | 114.2° | 109.5° |
| C13 | C11 | C5 | 117.1° | 109.5° |
| C11 | C13 | H2 | 107.8° | 109.5° |
| C13 | C11 | H3 | 107.5° | 109.4° |
| C13 | C11 | H4 | 107.5° | 109.5° |
| C14 | C13 | H2 | 108.0° | 109.4° |
| C13 | C14 | H5 | 109.5° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C11 | C5 | C2 | 120.4° | 120.0° |
| C11 | C5 | C10 | 120.3° | 119.9° |
| C5 | C11 | H3 | 107.5° | 109.4° |
| C5 | C11 | H4 | 107.5° | 109.5° |
| F8 | C4 | F9 | 106.1° | 109.4° |
| F8 | C4 | C1 | 112.9° | 109.5° |
| F8 | C4 | F7 | 106.5° | 109.5° |
| C5 | C2 | C1 | 120.7° | 120.1° |
| C2 | C5 | C10 | 119.2° | 120.1° |
| C5 | C2 | H8 | 119.6° | 119.9° |
| C2 | C1 | C4 | 120.6° | 120.0° |
| C2 | C1 | C3 | 119.2° | 120.0° |
| C1 | C2 | H8 | 119.6° | 119.9° |
| C5 | C10 | C6 | 120.2° | 119.9° |
| C5 | C10 | H1 | 119.9° | 120.1° |
| F9 | C4 | C1 | 112.8° | 109.5° |
| F9 | C4 | F7 | 105.3° | 109.5° |
| C1 | C4 | F7 | 112.7° | 109.5° |
| C4 | C1 | C3 | 120.2° | 120.0° |
| C1 | C3 | C6 | 120.4° | 119.9° |
| C1 | C3 | H9 | 119.8° | 120.0° |
| C10 | C6 | C3 | 120.2° | 119.9° |
| C10 | C6 | O12 | 120.0° | 120.0° |
| C6 | C10 | H1 | 119.9° | 120.0° |
| C3 | C6 | O12 | 119.8° | 120.1° |
| C6 | C3 | H9 | 119.8° | 120.1° |
| C6 | O12 | H13 | 109.5° | 114.0° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H5 | C14 | H7 | 109.4° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.4° |
| H10 | N15 | H11 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C13 | C11 | C14 | 122.6° | 120.0° |
| N15 | C13 | C11 | H2 | 117.4° | 120.0° |
| N15 | C13 | C14 | H2 | 117.4° | 120.0° |
| N15 | C13 | C11 | C5 | 58.7° | 65.0° |
| N15 | C13 | C11 | H3 | 62.4° | 55.0° |
| N15 | C13 | C11 | H4 | 179.8° | 175.0° |
| N15 | C13 | C14 | H5 | 180.0° | 180.0° |
| N15 | C13 | C14 | H6 | 60.0° | 59.9° |
| N15 | C13 | C14 | H7 | 60.0° | 60.0° |
| C13 | N15 | H10 | H11 | 120.0° | 124.0° |
| C11 | C13 | C14 | H2 | 119.9° | 120.0° |
| C13 | C11 | C5 | H3 | 121.1° | 120.0° |
| C13 | C11 | C5 | H4 | 121.1° | 120.0° |
| C13 | C11 | C5 | C2 | 96.3° | 89.7° |
| C13 | C11 | C5 | C10 | 87.1° | 90.0° |
| C13 | C11 | H3 | H4 | 116.5° | 120.0° |
| C11 | C13 | C14 | H5 | 57.3° | 60.0° |
| C11 | C13 | C14 | H6 | 177.3° | 180.0° |
| C11 | C13 | C14 | H7 | 62.7° | 60.1° |
| C11 | C13 | N15 | H10 | 180.0° | 56.0° |
| C11 | C13 | N15 | H11 | 60.0° | 180.0° |
| C14 | C13 | C11 | C5 | 63.9° | 175.0° |
| C14 | C13 | C11 | H3 | 175.0° | 65.0° |
| C14 | C13 | C11 | H4 | 57.2° | 55.0° |
| C13 | C14 | H5 | H6 | 120.0° | 120.1° |
| C13 | C14 | H5 | H7 | 120.0° | 120.0° |
| C13 | C14 | H6 | H7 | 120.0° | 120.0° |
| C14 | C13 | N15 | H10 | 54.4° | 64.0° |
| C14 | C13 | N15 | H11 | 174.4° | 60.0° |
| C11 | C5 | C2 | C10 | 176.6° | 179.7° |
| C11 | C5 | C2 | C1 | 177.6° | 179.8° |
| C11 | C5 | C10 | C6 | 179.4° | 179.9° |
| C11 | C5 | C10 | H1 | 0.6° | 0.0° |
| C5 | C11 | C13 | H2 | 176.1° | 55.0° |
| C5 | C11 | H3 | H4 | 116.6° | 120.0° |
| C11 | C5 | C2 | H8 | 2.4° | 0.3° |
| F8 | C4 | C1 | C2 | 22.8° | 60.7° |
| F8 | C4 | F9 | C1 | 124.1° | 120.0° |
| F8 | C4 | F9 | F7 | 112.7° | 120.0° |
| F8 | C4 | C1 | F7 | 120.7° | 120.0° |
| F8 | C4 | C1 | C3 | 156.7° | 120.0° |
| C5 | C2 | C1 | H8 | 180.0° | 179.9° |
| C5 | C2 | C1 | C4 | 179.0° | 179.7° |
| C5 | C2 | C1 | C3 | 1.5° | 0.4° |
| C2 | C5 | C10 | C6 | 2.7° | 0.2° |
| C2 | C5 | C10 | H1 | 177.3° | 179.7° |
| C2 | C5 | C11 | H3 | 24.8° | 30.3° |
| C2 | C5 | C11 | H4 | 142.7° | 150.3° |
| C1 | C2 | C5 | C10 | 1.0° | 0.1° |
| C2 | C1 | C4 | F9 | 97.4° | 179.3° |
| C2 | C1 | C4 | C3 | 179.5° | 179.3° |
| C2 | C1 | C4 | F7 | 143.6° | 59.3° |
| C2 | C1 | C3 | C6 | 2.1° | 0.8° |
| C2 | C1 | C3 | H9 | 177.9° | 179.3° |
| C5 | C10 | C6 | H1 | 180.0° | 179.9° |
| C5 | C10 | C6 | C3 | 2.0° | 0.1° |
| C5 | C10 | C6 | O12 | 178.3° | 180.0° |
| C10 | C5 | C11 | H3 | 151.8° | 150.0° |
| C10 | C5 | C11 | H4 | 34.0° | 30.0° |
| C10 | C5 | C2 | H8 | 179.0° | 180.0° |
| F9 | C4 | C1 | F7 | 119.0° | 120.0° |
| F9 | C4 | C1 | C3 | 83.1° | 0.0° |
| C4 | C1 | C3 | C6 | 178.3° | 180.0° |
| C4 | C1 | C2 | H8 | 1.0° | 0.2° |
| C4 | C1 | C3 | H9 | 1.7° | 0.0° |
| F7 | C4 | C1 | C3 | 36.0° | 120.0° |
| C1 | C3 | C6 | C10 | 0.4° | 0.6° |
| C1 | C3 | C6 | H9 | 180.0° | 179.9° |
| C1 | C3 | C6 | O12 | 179.2° | 179.5° |
| C3 | C1 | C2 | H8 | 178.6° | 179.5° |
| C10 | C6 | C3 | O12 | 179.7° | 179.9° |
| C10 | C6 | C3 | H9 | 179.6° | 179.5° |
| C10 | C6 | O12 | H13 | 180.0° | 90.1° |
| C3 | C6 | C10 | H1 | 177.9° | 180.0° |
| C3 | C6 | O12 | H13 | 0.4° | 89.9° |
| O12 | C6 | C10 | H1 | 1.7° | 0.0° |
| O12 | C6 | C3 | H9 | 0.8° | 0.5° |
| H2 | C13 | C11 | H3 | 55.0° | 175.0° |
| H2 | C13 | C11 | H4 | 62.8° | 65.0° |
| H2 | C13 | C14 | H5 | 62.6° | 60.0° |
| H2 | C13 | C14 | H6 | 57.4° | 60.0° |
| H2 | C13 | C14 | H7 | 177.4° | 180.0° |
| H2 | C13 | N15 | H10 | 62.9° | 176.0° |
| H2 | C13 | N15 | H11 | 57.1° | 60.0° |
| H5 | C14 | H6 | H7 | 120.0° | 120.0° |
