FKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C14 | doub | 1.22Å | 1.29Å | |
| C14 | N2 | sing | 1.34Å | 1.36Å | |
| C14 | N3 | sing | 1.34Å | 1.32Å | |
| N2 | C13 | sing | 1.35Å | 1.40Å | |
| N3 | C | sing | 1.38Å | 1.35Å | |
| C13 | O2 | doub | 1.22Å | 1.23Å | |
| C13 | C1 | sing | 1.47Å | 1.45Å | |
| C | C1 | doub | 1.40Å | 1.42Å | Aromatic |
| C | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.47Å | 1.50Å | |
| N1 | N | sing | 1.40Å | 1.39Å | 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 | 1.34Å | Aromatic |
| C2 | C12 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| O | C12 | sing | 1.43Å | 1.42Å | |
| F | C10 | sing | 1.40Å | 1.30Å | |
| C7 | C10 | sing | 1.51Å | 1.49Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| F1 | C10 | sing | 1.40Å | 1.29Å | |
| C10 | F2 | sing | 1.40Å | 1.30Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | 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 | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C14 | N2 | 116.6° | 118.7° |
| O1 | C14 | N3 | 119.5° | 118.7° |
| N2 | C14 | N3 | 123.8° | 122.5° |
| C14 | N2 | C13 | 122.1° | 120.9° |
| C14 | N2 | H9 | 118.9° | 119.6° |
| C14 | N3 | C | 117.2° | 120.8° |
| C14 | N3 | H10 | 121.4° | 119.6° |
| N2 | C13 | O2 | 119.9° | 120.8° |
| N2 | C13 | C1 | 115.6° | 118.5° |
| C13 | N2 | H9 | 119.0° | 119.6° |
| N3 | C | C1 | 124.3° | 118.9° |
| N3 | C | N1 | 128.5° | 134.1° |
| C | N3 | H10 | 121.4° | 119.6° |
| O2 | C13 | C1 | 124.4° | 120.8° |
| C13 | C1 | C | 116.9° | 118.4° |
| C13 | C1 | C2 | 137.5° | 134.4° |
| C1 | C | N1 | 107.2° | 107.0° |
| C | C1 | C2 | 105.6° | 107.2° |
| C | N1 | C3 | 128.8° | 125.8° |
| C | N1 | N | 110.0° | 108.5° |
| C1 | C2 | N | 109.2° | 108.1° |
| C1 | C2 | C12 | 125.3° | 126.0° |
| C8 | C9 | C4 | 120.8° | 120.0° |
| C9 | C8 | C7 | 120.8° | 120.0° |
| C8 | C9 | H3 | 119.6° | 120.0° |
| C9 | C8 | H12 | 119.6° | 120.0° |
| C9 | C4 | C3 | 120.1° | 120.0° |
| C9 | C4 | C5 | 118.3° | 120.0° |
| C4 | C9 | H3 | 119.6° | 120.0° |
| C3 | N1 | N | 121.1° | 125.8° |
| N1 | C3 | C4 | 109.2° | 109.5° |
| N1 | C3 | C11 | 111.8° | 109.5° |
| N1 | C3 | H1 | 106.9° | 109.5° |
| N1 | N | C2 | 108.0° | 109.2° |
| C8 | C7 | C10 | 121.0° | 120.0° |
| C8 | C7 | C6 | 118.6° | 120.0° |
| C7 | C8 | H12 | 119.6° | 120.0° |
| C4 | C3 | C11 | 115.1° | 109.5° |
| C3 | C4 | C5 | 121.7° | 120.0° |
| C4 | C3 | H1 | 106.7° | 109.5° |
| C11 | C3 | H1 | 106.6° | 109.5° |
| C3 | C11 | H4 | 109.5° | 109.4° |
| C3 | C11 | H5 | 109.4° | 109.5° |
| C3 | C11 | H6 | 109.4° | 109.5° |
| N | C2 | C12 | 125.3° | 126.0° |
| C2 | C12 | O | 112.4° | 109.5° |
| C2 | C12 | H7 | 108.7° | 109.5° |
| C2 | C12 | H8 | 108.7° | 109.5° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | H2 | 119.5° | 120.0° |
| O | C12 | H7 | 108.7° | 109.5° |
| O | C12 | H8 | 108.7° | 109.5° |
| C12 | O | H11 | 109.5° | 114.0° |
| F | C10 | C7 | 112.9° | 109.5° |
| F | C10 | F1 | 106.0° | 109.5° |
| F | C10 | F2 | 106.8° | 109.5° |
| C10 | C7 | C6 | 120.4° | 120.0° |
| C7 | C10 | F1 | 113.1° | 109.5° |
| C7 | C10 | F2 | 112.6° | 109.5° |
| C7 | C6 | C5 | 120.5° | 120.0° |
| C7 | C6 | H13 | 119.7° | 120.0° |
| F1 | C10 | F2 | 104.8° | 109.5° |
| C6 | C5 | H2 | 119.5° | 120.0° |
| C5 | C6 | H13 | 119.7° | 120.0° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C14 | N2 | N3 | 177.1° | 180.0° |
| O1 | C14 | N2 | C13 | 175.3° | 180.0° |
| O1 | C14 | N3 | C | 176.5° | 179.9° |
| O1 | C14 | N2 | H9 | 4.7° | 0.0° |
| O1 | C14 | N3 | H10 | 3.5° | 0.1° |
| C14 | N2 | C13 | H9 | 180.0° | 180.0° |
| N2 | C14 | N3 | C | 0.5° | 0.1° |
| C14 | N2 | C13 | O2 | 177.0° | 180.0° |
| C14 | N2 | C13 | C1 | 1.7° | 0.0° |
| N2 | C14 | N3 | H10 | 179.5° | 179.9° |
| N3 | C14 | N2 | C13 | 1.7° | 0.0° |
| C14 | N3 | C | H10 | 180.0° | 179.8° |
| C14 | N3 | C | C1 | 0.6° | 0.1° |
| C14 | N3 | C | N1 | 179.3° | 180.0° |
| N3 | C14 | N2 | H9 | 178.3° | 180.0° |
| N2 | C13 | O2 | C1 | 178.6° | 180.0° |
| N2 | C13 | C1 | C | 0.6° | 0.0° |
| N2 | C13 | C1 | C2 | 178.8° | 180.0° |
| N3 | C | C1 | C13 | 0.5° | 0.1° |
| N3 | C | C1 | N1 | 180.0° | 179.9° |
| N3 | C | C1 | C2 | 179.9° | 180.0° |
| N3 | C | N1 | C3 | 6.3° | 0.1° |
| N3 | C | N1 | N | 179.0° | 180.0° |
| O2 | C13 | C1 | C | 178.0° | 180.0° |
| O2 | C13 | C1 | C2 | 2.5° | 0.0° |
| O2 | C13 | N2 | H9 | 3.0° | 0.0° |
| C13 | C1 | C | C2 | 179.6° | 180.0° |
| C13 | C1 | C | N1 | 179.4° | 180.0° |
| C13 | C1 | C2 | N | 179.7° | 180.0° |
| C13 | C1 | C2 | C12 | 5.3° | 0.3° |
| C1 | C13 | N2 | H9 | 178.3° | 180.0° |
| C1 | C | N1 | C3 | 173.7° | 180.0° |
| C1 | C | N1 | N | 1.1° | 0.0° |
| C | C1 | C2 | N | 0.8° | 0.0° |
| C | C1 | C2 | C12 | 174.2° | 179.7° |
| C1 | C | N3 | H10 | 179.4° | 180.0° |
| N1 | C | C1 | C2 | 0.2° | 0.0° |
| C | N1 | C3 | N | 174.2° | 179.9° |
| C | N1 | C3 | C4 | 115.7° | 120.0° |
| C | N1 | C3 | C11 | 115.8° | 120.0° |
| C | N1 | N | C2 | 1.6° | 0.0° |
| C | N1 | C3 | H1 | 0.6° | 0.0° |
| N1 | C | N3 | H10 | 0.7° | 0.1° |
| C1 | C2 | N | N1 | 1.4° | 0.0° |
| C1 | C2 | N | C12 | 175.0° | 179.7° |
| C1 | C2 | C12 | O | 84.3° | 89.7° |
| C1 | C2 | C12 | H7 | 155.3° | 30.3° |
| C1 | C2 | C12 | H8 | 36.1° | 150.3° |
| C8 | C9 | C4 | H3 | 180.0° | 179.2° |
| C9 | C8 | C7 | H12 | 180.0° | 179.2° |
| C8 | C9 | C4 | C3 | 177.3° | 179.5° |
| C8 | C9 | C4 | C5 | 1.2° | 0.6° |
| C9 | C8 | C7 | C10 | 179.0° | 179.4° |
| C9 | C8 | C7 | C6 | 0.2° | 0.5° |
| C9 | C4 | C3 | N1 | 66.1° | 120.0° |
| C4 | C9 | C8 | C7 | 1.4° | 0.8° |
| C9 | C4 | C3 | C5 | 178.5° | 180.0° |
| C9 | C4 | C3 | C11 | 167.2° | 120.0° |
| C9 | C4 | C5 | C6 | 0.2° | 0.0° |
| C9 | C4 | C3 | H1 | 49.1° | 0.0° |
| C9 | C4 | C5 | H2 | 179.8° | 179.7° |
| C4 | C9 | C8 | H12 | 178.6° | 180.0° |
| N1 | C3 | C4 | C11 | 126.7° | 120.0° |
| N1 | C3 | C4 | H1 | 115.2° | 120.0° |
| N1 | C3 | C11 | H1 | 116.5° | 120.0° |
| C3 | N1 | N | C2 | 173.6° | 180.0° |
| N1 | C3 | C4 | C5 | 112.3° | 60.0° |
| N1 | C3 | C11 | H4 | 180.0° | 60.0° |
| N1 | C3 | C11 | H5 | 60.0° | 180.0° |
| N1 | C3 | C11 | H6 | 60.0° | 60.0° |
| N | N1 | C3 | C4 | 70.1° | 60.0° |
| N | N1 | C3 | C11 | 58.5° | 60.1° |
| N1 | N | C2 | C12 | 173.6° | 179.7° |
| N | N1 | C3 | H1 | 174.8° | 179.9° |
| C8 | C7 | C10 | F | 36.9° | 150.0° |
| C8 | C7 | C10 | C6 | 178.8° | 180.0° |
| C8 | C7 | C10 | F1 | 83.4° | 30.0° |
| C8 | C7 | C10 | F2 | 158.0° | 90.0° |
| C8 | C7 | C6 | C5 | 1.2° | 0.0° |
| C7 | C8 | C9 | H3 | 178.6° | 180.0° |
| C8 | C7 | C6 | H13 | 178.8° | 180.0° |
| C4 | C3 | C11 | H1 | 118.1° | 120.0° |
| C3 | C4 | C5 | C6 | 178.7° | 180.0° |
| C3 | C4 | C5 | H2 | 1.3° | 0.2° |
| C3 | C4 | C9 | H3 | 2.7° | 0.3° |
| C4 | C3 | C11 | H4 | 54.6° | 60.0° |
| C4 | C3 | C11 | H5 | 174.6° | 60.0° |
| C4 | C3 | C11 | H6 | 65.4° | 180.0° |
| C11 | C3 | C4 | C5 | 14.4° | 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 | O | 101.5° | 89.9° |
| N | C2 | C12 | H7 | 18.9° | 150.0° |
| N | C2 | C12 | H8 | 138.1° | 30.1° |
| C2 | C12 | O | H7 | 120.4° | 120.0° |
| C2 | C12 | O | H8 | 120.4° | 120.0° |
| C2 | C12 | H7 | H8 | 118.7° | 120.0° |
| C2 | C12 | O | H11 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.4° | 0.3° |
| C4 | C5 | C6 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | H1 | 132.5° | 180.0° |
| C5 | C4 | C9 | H3 | 178.8° | 179.7° |
| C4 | C5 | C6 | H13 | 178.6° | 179.7° |
| O | C12 | H7 | H8 | 118.6° | 120.0° |
| F | C10 | C7 | F1 | 120.3° | 120.0° |
| F | C10 | C7 | F2 | 121.1° | 120.0° |
| F | C10 | C7 | C6 | 141.9° | 30.0° |
| F | C10 | F1 | F2 | 112.8° | 120.0° |
| C7 | C10 | F1 | F2 | 123.0° | 120.0° |
| C10 | C7 | C6 | C5 | 177.6° | 180.0° |
| C10 | C7 | C8 | H12 | 1.0° | 0.2° |
| C10 | C7 | C6 | H13 | 2.4° | 0.0° |
| C6 | C7 | C10 | F1 | 97.8° | 150.0° |
| C6 | C7 | C10 | F2 | 20.8° | 90.0° |
| C7 | C6 | C5 | H13 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 178.6° | 180.0° |
| C6 | C7 | C8 | H12 | 179.8° | 179.7° |
| H1 | C3 | C11 | H4 | 63.5° | 180.0° |
| H1 | C3 | C11 | H5 | 56.5° | 60.0° |
| H1 | C3 | C11 | H6 | 176.5° | 60.0° |
| H2 | C5 | C6 | H13 | 1.4° | 0.0° |
| H3 | C9 | C8 | H12 | 1.4° | 0.8° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H7 | C12 | O | H11 | 59.5° | 59.9° |
| H8 | C12 | O | H11 | 59.6° | 60.1° |
