FKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C14 | N2 | sing | 1.36Å | 1.35Å | |
| C14 | N3 | doub | 1.30Å | 1.34Å | |
| N2 | C13 | sing | 1.35Å | 1.38Å | |
| N3 | C | sing | 1.34Å | 1.35Å | |
| C13 | O1 | doub | 1.22Å | 1.22Å | |
| C13 | C1 | sing | 1.46Å | 1.44Å | |
| C | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.46Å | 1.49Å | |
| N1 | N | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C11 | sing | 1.53Å | 1.53Å | |
| C4 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N | doub | 1.30Å | 1.32Å | Aromatic |
| C2 | C12 | sing | 1.51Å | 1.49Å | |
| F | C10 | sing | 1.40Å | 1.29Å | |
| C7 | C10 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| F2 | C10 | sing | 1.40Å | 1.31Å | |
| C12 | O | sing | 1.43Å | 1.42Å | |
| C10 | F1 | sing | 1.40Å | 1.33Å | |
| C9 | C8 | 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 | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| O | H13 | sing | 0.97Å | 0.95Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | N2 | 117.0° | 118.5° |
| C15 | C14 | N3 | 118.6° | 118.5° |
| C14 | C15 | H9 | 109.5° | 109.5° |
| C14 | C15 | H10 | 109.5° | 109.5° |
| C14 | C15 | H11 | 109.4° | 109.5° |
| N2 | C14 | N3 | 124.4° | 123.0° |
| C14 | N2 | C13 | 124.1° | 120.3° |
| C14 | N2 | H12 | 117.9° | 119.8° |
| C14 | N3 | C | 113.2° | 121.9° |
| N2 | C13 | O1 | 119.5° | 121.3° |
| N2 | C13 | C1 | 114.7° | 117.5° |
| C13 | N2 | H12 | 117.9° | 119.9° |
| N3 | C | C1 | 127.8° | 119.2° |
| N3 | C | N1 | 125.0° | 134.2° |
| O1 | C13 | C1 | 125.7° | 121.2° |
| C13 | C1 | C | 115.7° | 118.1° |
| C13 | C1 | C2 | 140.8° | 134.6° |
| C1 | C | N1 | 107.1° | 106.6° |
| C | C1 | C2 | 103.4° | 107.3° |
| C | N1 | C3 | 127.1° | 125.9° |
| C | N1 | N | 111.7° | 108.3° |
| C1 | C2 | N | 112.1° | 108.3° |
| C1 | C2 | C12 | 122.2° | 125.9° |
| C6 | C5 | C4 | 121.0° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C6 | C5 | H2 | 119.5° | 120.0° |
| C5 | C6 | H15 | 119.7° | 120.0° |
| C5 | C4 | C3 | 119.8° | 120.0° |
| C5 | C4 | C9 | 118.2° | 120.0° |
| C4 | C5 | H2 | 119.5° | 119.9° |
| C6 | C7 | C10 | 120.5° | 120.0° |
| C6 | C7 | C8 | 118.6° | 120.0° |
| C7 | C6 | H15 | 119.7° | 120.0° |
| C3 | N1 | N | 121.0° | 125.8° |
| N1 | C3 | C4 | 109.8° | 109.5° |
| N1 | C3 | C11 | 110.7° | 109.5° |
| N1 | C3 | H1 | 106.5° | 109.5° |
| N1 | N | C2 | 105.7° | 109.5° |
| C4 | C3 | C11 | 117.1° | 109.5° |
| C3 | C4 | C9 | 121.9° | 120.0° |
| C4 | C3 | H1 | 106.1° | 109.5° |
| C11 | C3 | H1 | 106.0° | 109.4° |
| C3 | C11 | H4 | 109.5° | 109.5° |
| C3 | C11 | H5 | 109.5° | 109.5° |
| C3 | C11 | H6 | 109.5° | 109.4° |
| C4 | C9 | C8 | 120.9° | 120.0° |
| C4 | C9 | H3 | 119.6° | 120.0° |
| N | C2 | C12 | 125.6° | 125.8° |
| C2 | C12 | O | 112.2° | 109.4° |
| C2 | C12 | H7 | 108.8° | 109.4° |
| C2 | C12 | H8 | 108.8° | 109.5° |
| F | C10 | C7 | 112.3° | 109.4° |
| F | C10 | F2 | 104.9° | 109.5° |
| F | C10 | F1 | 105.7° | 109.5° |
| C10 | C7 | C8 | 120.9° | 120.0° |
| C7 | C10 | F2 | 112.7° | 109.4° |
| C7 | C10 | F1 | 113.8° | 109.5° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C7 | C8 | H14 | 119.7° | 120.0° |
| F2 | C10 | F1 | 106.8° | 109.5° |
| O | C12 | H7 | 108.8° | 109.4° |
| O | C12 | H8 | 108.8° | 109.5° |
| C12 | O | H13 | 109.5° | 113.9° |
| C8 | C9 | H3 | 119.6° | 120.0° |
| C9 | C8 | H14 | 119.7° | 120.0° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.4° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.4° | 109.4° |
| H9 | C15 | H11 | 109.5° | 109.4° |
| H10 | C15 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | N2 | N3 | 179.1° | 180.0° |
| C15 | C14 | N2 | C13 | 178.8° | 179.9° |
| C15 | C14 | N3 | C | 178.2° | 180.0° |
| C14 | C15 | H9 | H10 | 120.0° | 120.0° |
| C14 | C15 | H9 | H11 | 120.0° | 120.0° |
| C14 | C15 | H10 | H11 | 120.0° | 120.0° |
| C15 | C14 | N2 | H12 | 1.2° | 0.0° |
| C14 | N2 | C13 | H12 | 180.0° | 179.9° |
| N2 | C14 | N3 | C | 0.9° | 0.1° |
| C14 | N2 | C13 | O1 | 179.8° | 179.9° |
| C14 | N2 | C13 | C1 | 0.1° | 0.1° |
| N2 | C14 | C15 | H9 | 179.2° | 90.0° |
| N2 | C14 | C15 | H10 | 60.9° | 150.0° |
| N2 | C14 | C15 | H11 | 59.1° | 30.0° |
| N3 | C14 | N2 | C13 | 0.2° | 0.1° |
| C14 | N3 | C | C1 | 1.3° | 0.0° |
| C14 | N3 | C | N1 | 176.4° | 179.9° |
| N3 | C14 | C15 | H9 | 0.0° | 90.0° |
| N3 | C14 | C15 | H10 | 120.0° | 30.0° |
| N3 | C14 | C15 | H11 | 120.0° | 150.1° |
| N3 | C14 | N2 | H12 | 179.7° | 180.0° |
| N2 | C13 | O1 | C1 | 179.6° | 179.9° |
| N2 | C13 | C1 | C | 0.2° | 0.1° |
| N2 | C13 | C1 | C2 | 177.3° | 180.0° |
| N3 | C | C1 | C13 | 1.0° | 0.0° |
| N3 | C | C1 | N1 | 178.1° | 180.0° |
| N3 | C | C1 | C2 | 179.1° | 180.0° |
| N3 | C | N1 | C3 | 5.3° | 0.1° |
| N3 | C | N1 | N | 179.5° | 180.0° |
| O1 | C13 | C1 | C | 179.4° | 180.0° |
| O1 | C13 | C1 | C2 | 2.3° | 0.1° |
| O1 | C13 | N2 | H12 | 0.2° | 0.0° |
| C13 | C1 | C | C2 | 178.1° | 179.9° |
| C13 | C1 | C | N1 | 177.1° | 179.9° |
| C13 | C1 | C2 | N | 176.8° | 179.9° |
| C13 | C1 | C2 | C12 | 1.1° | 0.3° |
| C1 | C13 | N2 | H12 | 179.9° | 180.0° |
| C1 | C | N1 | C3 | 172.9° | 180.0° |
| C1 | C | N1 | N | 1.3° | 0.0° |
| C | C1 | C2 | N | 0.5° | 0.0° |
| C | C1 | C2 | C12 | 178.4° | 179.7° |
| N1 | C | C1 | C2 | 1.0° | 0.0° |
| C | N1 | C3 | N | 173.7° | 180.0° |
| C | N1 | C3 | C4 | 118.3° | 120.0° |
| C | N1 | C3 | C11 | 110.9° | 120.0° |
| C | N1 | N | C2 | 1.0° | 0.0° |
| C | N1 | C3 | H1 | 3.9° | 0.0° |
| C1 | C2 | N | N1 | 0.3° | 0.0° |
| C1 | C2 | N | C12 | 177.9° | 179.7° |
| C1 | C2 | C12 | O | 90.4° | 89.7° |
| C1 | C2 | C12 | H7 | 149.2° | 30.2° |
| C1 | C2 | C12 | H8 | 30.0° | 150.3° |
| C6 | C5 | C4 | H2 | 180.0° | 179.7° |
| C5 | C6 | C7 | H15 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 179.4° | 180.0° |
| C6 | C5 | C4 | C9 | 0.9° | 0.0° |
| C5 | C6 | C7 | C10 | 177.2° | 180.0° |
| C5 | C6 | C7 | C8 | 1.2° | 0.1° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C3 | N1 | 77.1° | 120.0° |
| C5 | C4 | C3 | C9 | 179.7° | 180.0° |
| C5 | C4 | C3 | C11 | 155.6° | 120.0° |
| C5 | C4 | C9 | C8 | 0.7° | 0.1° |
| C5 | C4 | C3 | H1 | 37.5° | 0.0° |
| C5 | C4 | C9 | H3 | 179.4° | 180.0° |
| C4 | C5 | C6 | H15 | 180.0° | 180.0° |
| C6 | C7 | C10 | F | 40.0° | 30.0° |
| C6 | C7 | C10 | C8 | 178.4° | 180.0° |
| C6 | C7 | C10 | F2 | 78.2° | 149.9° |
| C6 | C7 | C10 | F1 | 160.0° | 90.0° |
| C6 | C7 | C8 | C9 | 1.4° | 0.0° |
| C7 | C6 | C5 | H2 | 180.0° | 179.7° |
| C6 | C7 | C8 | H14 | 178.6° | 179.9° |
| N1 | C3 | C4 | C11 | 127.3° | 120.0° |
| N1 | C3 | C4 | H1 | 114.7° | 120.0° |
| N1 | C3 | C11 | H1 | 115.1° | 120.0° |
| N1 | C3 | C4 | C9 | 103.2° | 60.0° |
| C3 | N1 | N | C2 | 173.6° | 180.0° |
| N1 | C3 | C11 | H4 | 180.0° | 180.0° |
| N1 | C3 | C11 | H5 | 60.0° | 59.9° |
| N1 | C3 | C11 | H6 | 60.0° | 60.0° |
| N | N1 | C3 | C4 | 68.0° | 60.0° |
| N | N1 | C3 | C11 | 62.8° | 60.0° |
| N1 | N | C2 | C12 | 177.6° | 179.7° |
| N | N1 | C3 | H1 | 177.6° | 179.9° |
| C4 | C3 | C11 | H1 | 118.1° | 120.0° |
| C3 | C4 | C9 | C8 | 179.6° | 180.0° |
| C3 | C4 | C5 | H2 | 0.6° | 0.3° |
| C3 | C4 | C9 | H3 | 0.4° | 0.0° |
| C4 | C3 | C11 | H4 | 53.2° | 60.0° |
| C4 | C3 | C11 | H5 | 173.2° | 180.0° |
| C4 | C3 | C11 | H6 | 66.9° | 60.1° |
| C11 | C3 | C4 | C9 | 24.1° | 60.0° |
| C3 | C11 | H4 | H5 | 120.0° | 120.1° |
| C3 | C11 | H4 | H6 | 120.0° | 120.0° |
| C3 | C11 | H5 | H6 | 120.0° | 119.9° |
| C4 | C9 | C8 | C7 | 0.5° | 0.0° |
| C4 | C9 | C8 | H3 | 180.0° | 179.9° |
| C9 | C4 | C3 | H1 | 142.2° | 180.0° |
| C9 | C4 | C5 | H2 | 179.1° | 179.7° |
| C4 | C9 | C8 | H14 | 179.5° | 180.0° |
| N | C2 | C12 | O | 92.0° | 90.0° |
| N | C2 | C12 | H7 | 28.4° | 150.1° |
| N | C2 | C12 | H8 | 147.6° | 30.0° |
| C2 | C12 | O | H7 | 120.4° | 119.9° |
| C2 | C12 | O | H8 | 120.4° | 120.1° |
| C2 | C12 | H7 | H8 | 118.8° | 120.0° |
| C2 | C12 | O | H13 | 180.0° | 179.9° |
| F | C10 | C7 | F2 | 118.2° | 120.0° |
| F | C10 | C7 | F1 | 120.0° | 120.0° |
| F | C10 | C7 | C8 | 138.4° | 150.0° |
| F | C10 | F2 | F1 | 111.9° | 120.0° |
| C7 | C10 | F2 | F1 | 125.6° | 120.0° |
| C10 | C7 | C8 | C9 | 177.0° | 180.0° |
| C10 | C7 | C8 | H14 | 3.0° | 0.1° |
| C10 | C7 | C6 | H15 | 2.8° | 0.0° |
| C8 | C7 | C10 | F2 | 103.4° | 30.0° |
| C8 | C7 | C10 | F1 | 18.4° | 90.0° |
| C7 | C8 | C9 | H14 | 180.0° | 179.9° |
| C7 | C8 | C9 | H3 | 179.5° | 180.0° |
| C8 | C7 | C6 | H15 | 178.8° | 180.0° |
| O | C12 | H7 | H8 | 118.7° | 120.0° |
| H1 | C3 | C11 | H4 | 64.9° | 60.0° |
| H1 | C3 | C11 | H5 | 55.1° | 60.0° |
| H1 | C3 | C11 | H6 | 175.0° | 179.9° |
| H2 | C5 | C6 | H15 | 0.0° | 0.2° |
| H3 | C9 | C8 | H14 | 0.5° | 0.1° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H7 | C12 | O | H13 | 59.6° | 60.0° |
| H8 | C12 | O | H13 | 59.5° | 60.0° |
| H9 | C15 | H10 | H11 | 120.0° | 119.9° |
