FKV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C15 | doub | 1.22Å | 1.29Å | |
| C15 | N2 | sing | 1.34Å | 1.36Å | |
| C15 | N3 | sing | 1.34Å | 1.32Å | |
| N2 | C14 | sing | 1.35Å | 1.39Å | |
| N3 | C | sing | 1.38Å | 1.34Å | |
| C14 | O1 | doub | 1.22Å | 1.23Å | |
| C14 | C1 | sing | 1.47Å | 1.44Å | |
| C | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C | N1 | sing | 1.34Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.46Å | 1.51Å | |
| N1 | N | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C11 | sing | 1.53Å | 1.53Å | |
| C2 | N | doub | 1.30Å | 1.33Å | Aromatic |
| C2 | C12 | sing | 1.51Å | 1.50Å | |
| F5 | C13 | sing | 1.40Å | 1.32Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.48Å | |
| F | C10 | sing | 1.40Å | 1.34Å | |
| C7 | C10 | sing | 1.51Å | 1.50Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| F2 | C10 | sing | 1.40Å | 1.29Å | |
| C13 | F4 | sing | 1.40Å | 1.33Å | |
| C13 | F3 | sing | 1.40Å | 1.34Å | |
| C10 | F1 | sing | 1.40Å | 1.33Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C15 | N2 | 116.8° | 118.7° |
| O | C15 | N3 | 118.5° | 118.8° |
| N2 | C15 | N3 | 124.7° | 122.5° |
| C15 | N2 | C14 | 121.7° | 120.9° |
| C15 | N2 | H9 | 119.1° | 119.5° |
| C15 | N3 | C | 116.5° | 120.9° |
| C15 | N3 | H10 | 121.7° | 119.6° |
| N2 | C14 | O1 | 120.5° | 120.7° |
| N2 | C14 | C1 | 114.6° | 118.4° |
| C14 | N2 | H9 | 119.1° | 119.6° |
| N3 | C | C1 | 123.9° | 118.9° |
| N3 | C | N1 | 128.9° | 134.1° |
| C | N3 | H10 | 121.7° | 119.5° |
| O1 | C14 | C1 | 124.9° | 120.8° |
| C14 | C1 | C | 118.5° | 118.4° |
| C14 | C1 | C2 | 135.8° | 134.3° |
| C1 | C | N1 | 107.2° | 107.0° |
| C | C1 | C2 | 105.7° | 107.2° |
| C | N1 | C3 | 128.7° | 125.8° |
| C | N1 | N | 109.8° | 108.5° |
| C1 | C2 | N | 109.4° | 108.0° |
| C1 | C2 | C12 | 128.0° | 126.0° |
| C8 | C9 | C4 | 120.9° | 120.0° |
| C9 | C8 | C7 | 120.7° | 120.1° |
| C8 | C9 | H3 | 119.5° | 120.0° |
| C9 | C8 | H11 | 119.7° | 119.9° |
| C9 | C4 | C3 | 119.6° | 120.0° |
| C9 | C4 | C5 | 118.2° | 120.0° |
| C4 | C9 | H3 | 119.6° | 120.0° |
| C3 | N1 | N | 121.3° | 125.7° |
| N1 | C3 | C4 | 110.8° | 109.5° |
| N1 | C3 | C11 | 111.4° | 109.5° |
| N1 | C3 | H1 | 105.7° | 109.5° |
| N1 | N | C2 | 107.8° | 109.2° |
| C8 | C7 | C10 | 120.9° | 120.1° |
| C8 | C7 | C6 | 118.6° | 119.9° |
| C7 | C8 | H11 | 119.6° | 120.0° |
| C4 | C3 | C11 | 117.0° | 109.5° |
| C3 | C4 | C5 | 122.2° | 120.0° |
| C4 | C3 | H1 | 105.5° | 109.4° |
| C11 | C3 | H1 | 105.5° | 109.5° |
| C3 | C11 | H4 | 109.5° | 109.5° |
| C3 | C11 | H5 | 109.5° | 109.5° |
| C3 | C11 | H6 | 109.5° | 109.5° |
| N | C2 | C12 | 122.4° | 126.0° |
| C2 | C12 | C13 | 113.4° | 109.5° |
| C2 | C12 | H7 | 108.5° | 109.5° |
| C2 | C12 | H8 | 108.5° | 109.5° |
| F5 | C13 | C12 | 112.5° | 109.5° |
| F5 | C13 | F4 | 106.4° | 109.4° |
| F5 | C13 | F3 | 107.2° | 109.5° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | H2 | 119.5° | 120.0° |
| C12 | C13 | F4 | 110.8° | 109.5° |
| C12 | C13 | F3 | 112.1° | 109.5° |
| C13 | C12 | H7 | 108.5° | 109.5° |
| C13 | C12 | H8 | 108.5° | 109.4° |
| F | C10 | C7 | 113.1° | 109.5° |
| F | C10 | F2 | 105.6° | 109.4° |
| F | C10 | F1 | 107.6° | 109.5° |
| C10 | C7 | C6 | 120.5° | 120.0° |
| C7 | C10 | F2 | 113.0° | 109.5° |
| C7 | C10 | F1 | 112.2° | 109.5° |
| C7 | C6 | C5 | 120.6° | 120.0° |
| C7 | C6 | H12 | 119.7° | 120.0° |
| F2 | C10 | F1 | 104.8° | 109.5° |
| F4 | C13 | F3 | 107.6° | 109.5° |
| C6 | C5 | H2 | 119.6° | 120.0° |
| C5 | C6 | H12 | 119.7° | 120.0° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.4° | 109.4° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C15 | N2 | N3 | 178.6° | 180.0° |
| O | C15 | N2 | C14 | 177.3° | 180.0° |
| O | C15 | N3 | C | 177.9° | 180.0° |
| O | C15 | N2 | H9 | 2.7° | 0.1° |
| O | C15 | N3 | H10 | 2.1° | 0.1° |
| C15 | N2 | C14 | H9 | 180.0° | 179.9° |
| N2 | C15 | N3 | C | 0.7° | 0.0° |
| C15 | N2 | C14 | O1 | 176.6° | 180.0° |
| C15 | N2 | C14 | C1 | 1.1° | 0.1° |
| N2 | C15 | N3 | H10 | 179.3° | 180.0° |
| N3 | C15 | N2 | C14 | 1.3° | 0.1° |
| C15 | N3 | C | H10 | 180.0° | 179.9° |
| C15 | N3 | C | C1 | 0.0° | 0.0° |
| C15 | N3 | C | N1 | 180.0° | 180.0° |
| N3 | C15 | N2 | H9 | 178.7° | 179.9° |
| N2 | C14 | O1 | C1 | 177.4° | 179.9° |
| N2 | C14 | C1 | C | 0.5° | 0.1° |
| N2 | C14 | C1 | C2 | 179.7° | 180.0° |
| N3 | C | C1 | C14 | 0.0° | 0.0° |
| N3 | C | C1 | N1 | 180.0° | 180.0° |
| N3 | C | C1 | C2 | 179.8° | 180.0° |
| N3 | C | N1 | C3 | 5.7° | 0.0° |
| N3 | C | N1 | N | 178.8° | 180.0° |
| O1 | C14 | C1 | C | 177.1° | 180.0° |
| O1 | C14 | C1 | C2 | 2.7° | 0.1° |
| O1 | C14 | N2 | H9 | 3.4° | 0.1° |
| C14 | C1 | C | C2 | 179.8° | 180.0° |
| C14 | C1 | C | N1 | 179.9° | 180.0° |
| C14 | C1 | C2 | N | 178.9° | 180.0° |
| C14 | C1 | C2 | C12 | 4.3° | 0.2° |
| C1 | C14 | N2 | H9 | 178.9° | 179.9° |
| C1 | C | N1 | C3 | 174.3° | 180.0° |
| C1 | C | N1 | N | 1.2° | 0.0° |
| C | C1 | C2 | N | 0.9° | 0.0° |
| C | C1 | C2 | C12 | 175.9° | 179.8° |
| C1 | C | N3 | H10 | 180.0° | 179.9° |
| N1 | C | C1 | C2 | 0.2° | 0.0° |
| C | N1 | C3 | N | 175.0° | 180.0° |
| C | N1 | C3 | C4 | 112.0° | 120.0° |
| C | N1 | C3 | C11 | 115.8° | 119.9° |
| C | N1 | N | C2 | 1.7° | 0.0° |
| C | N1 | C3 | H1 | 1.8° | 0.1° |
| N1 | C | N3 | H10 | 0.0° | 0.1° |
| C1 | C2 | N | N1 | 1.6° | 0.0° |
| C1 | C2 | N | C12 | 177.0° | 179.8° |
| C1 | C2 | C12 | C13 | 102.5° | 89.8° |
| C1 | C2 | C12 | H7 | 136.9° | 30.2° |
| C1 | C2 | C12 | H8 | 18.1° | 150.3° |
| C8 | C9 | C4 | H3 | 180.0° | 179.2° |
| C9 | C8 | C7 | H11 | 180.0° | 179.2° |
| C8 | C9 | C4 | C3 | 179.1° | 179.5° |
| C8 | C9 | C4 | C5 | 0.3° | 0.5° |
| C9 | C8 | C7 | C10 | 176.6° | 179.4° |
| C9 | C8 | C7 | C6 | 0.6° | 0.6° |
| C9 | C4 | C3 | N1 | 64.8° | 120.0° |
| C4 | C9 | C8 | C7 | 0.1° | 0.8° |
| C9 | C4 | C3 | C5 | 179.3° | 180.0° |
| C9 | C4 | C3 | C11 | 166.0° | 120.0° |
| C9 | C4 | C5 | C6 | 0.2° | 0.0° |
| C9 | C4 | C3 | H1 | 49.1° | 0.0° |
| C9 | C4 | C5 | H2 | 179.8° | 179.8° |
| C4 | C9 | C8 | H11 | 179.9° | 180.0° |
| N1 | C3 | C4 | C11 | 129.1° | 120.1° |
| N1 | C3 | C4 | H1 | 113.9° | 119.9° |
| N1 | C3 | C11 | H1 | 114.2° | 120.0° |
| C3 | N1 | N | C2 | 174.1° | 180.0° |
| N1 | C3 | C4 | C5 | 114.5° | 60.0° |
| N1 | C3 | C11 | H4 | 180.0° | 180.0° |
| N1 | C3 | C11 | H5 | 60.0° | 60.0° |
| N1 | C3 | C11 | H6 | 60.0° | 60.0° |
| N | N1 | C3 | C4 | 72.9° | 60.0° |
| N | N1 | C3 | C11 | 59.2° | 60.0° |
| N1 | N | C2 | C12 | 175.4° | 179.8° |
| N | N1 | C3 | H1 | 173.3° | 179.9° |
| C8 | C7 | C10 | F | 35.8° | 30.0° |
| C8 | C7 | C10 | C6 | 177.1° | 180.0° |
| C8 | C7 | C10 | F2 | 84.2° | 150.0° |
| C8 | C7 | C10 | F1 | 157.6° | 90.0° |
| C8 | C7 | C6 | C5 | 1.1° | 0.0° |
| C7 | C8 | C9 | H3 | 179.9° | 180.0° |
| C8 | C7 | C6 | H12 | 178.9° | 180.0° |
| C4 | C3 | C11 | H1 | 116.9° | 120.0° |
| C3 | C4 | C5 | C6 | 179.6° | 180.0° |
| C3 | C4 | C5 | H2 | 0.4° | 0.2° |
| C3 | C4 | C9 | H3 | 0.9° | 0.3° |
| C4 | C3 | C11 | H4 | 51.1° | 60.0° |
| C4 | C3 | C11 | H5 | 171.1° | 180.0° |
| C4 | C3 | C11 | H6 | 68.9° | 60.0° |
| C11 | C3 | C4 | C5 | 14.7° | 60.0° |
| C3 | C11 | H4 | H5 | 120.0° | 120.0° |
| C3 | C11 | H4 | H6 | 120.0° | 120.0° |
| C3 | C11 | H5 | H6 | 120.0° | 120.0° |
| N | C2 | C12 | C13 | 81.2° | 90.0° |
| N | C2 | C12 | H7 | 39.4° | 150.0° |
| N | C2 | C12 | H8 | 158.2° | 30.0° |
| C2 | C12 | C13 | F5 | 53.0° | 60.0° |
| C2 | C12 | C13 | H7 | 120.6° | 120.0° |
| C2 | C12 | C13 | H8 | 120.6° | 120.0° |
| C2 | C12 | C13 | F4 | 171.9° | 60.0° |
| C2 | C12 | C13 | F3 | 67.8° | 180.0° |
| C2 | C12 | H7 | H8 | 118.2° | 120.0° |
| F5 | C13 | C12 | F4 | 118.9° | 119.9° |
| F5 | C13 | C12 | F3 | 120.9° | 120.0° |
| F5 | C13 | F4 | F3 | 114.6° | 120.0° |
| F5 | C13 | C12 | H7 | 173.6° | 180.0° |
| F5 | C13 | C12 | H8 | 67.6° | 60.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.2° |
| C4 | C5 | C6 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | H1 | 131.6° | 180.0° |
| C5 | C4 | C9 | H3 | 179.7° | 179.7° |
| C4 | C5 | C6 | H12 | 179.1° | 179.7° |
| C12 | C13 | F4 | F3 | 122.9° | 120.0° |
| C13 | C12 | H7 | H8 | 118.2° | 120.0° |
| F | C10 | C7 | F2 | 119.9° | 120.0° |
| F | C10 | C7 | F1 | 121.9° | 120.0° |
| F | C10 | C7 | C6 | 141.3° | 150.0° |
| F | C10 | F2 | F1 | 113.5° | 120.0° |
| C7 | C10 | F2 | F1 | 122.4° | 120.0° |
| C10 | C7 | C6 | C5 | 176.1° | 180.0° |
| C10 | C7 | C8 | H11 | 3.4° | 0.2° |
| C10 | C7 | C6 | H12 | 3.9° | 0.0° |
| C6 | C7 | C10 | F2 | 98.7° | 30.0° |
| C6 | C7 | C10 | F1 | 19.5° | 90.0° |
| C7 | C6 | C5 | H12 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 179.1° | 180.0° |
| C6 | C7 | C8 | H11 | 179.4° | 179.8° |
| F4 | C13 | C12 | H7 | 67.5° | 60.0° |
| F4 | C13 | C12 | H8 | 51.3° | 180.0° |
| F3 | C13 | C12 | H7 | 52.7° | 60.0° |
| F3 | C13 | C12 | H8 | 171.6° | 60.0° |
| H1 | C3 | C11 | H4 | 65.8° | 60.0° |
| H1 | C3 | C11 | H5 | 54.2° | 60.1° |
| H1 | C3 | C11 | H6 | 174.2° | 179.9° |
| H2 | C5 | C6 | H12 | 1.0° | 0.1° |
| H3 | C9 | C8 | H11 | 0.1° | 0.8° |
| H4 | C11 | H5 | H6 | 120.0° | 119.9° |
