IC3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C11 | trip | 1.14Å | 1.20Å | |
| C11 | C9 | sing | 1.43Å | 1.34Å | |
| C9 | C10 | doub | 1.39Å | 1.46Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.38Å | Aromatic |
| C10 | N5 | sing | 1.38Å | 1.35Å | |
| C10 | N1 | sing | 1.36Å | 1.34Å | Aromatic |
| C8 | N2 | doub | 1.30Å | 1.38Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.34Å | 1.38Å | |
| C2 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| N3 | O2 | doub | 1.22Å | 1.22Å | |
| N3 | O1 | sing | 1.22Å | 1.22Å | |
| C3 | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | F3 | sing | 1.40Å | 1.32Å | |
| C7 | F2 | sing | 1.40Å | 1.31Å | |
| C7 | F1 | sing | 1.40Å | 1.31Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N5 | H51N | sing | 0.97Å | 1.00Å | |
| N5 | H52N | sing | 0.97Å | 1.00Å | |
| C6 | H61C | sing | 1.08Å | 1.08Å | |
| C3 | H31C | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C11 | C9 | 165.3° | 180.0° |
| C11 | C9 | C10 | 124.1° | 126.4° |
| C11 | C9 | C8 | 127.2° | 126.5° |
| C10 | C9 | C8 | 108.7° | 107.1° |
| C9 | C10 | N5 | 122.3° | 126.5° |
| C9 | C10 | N1 | 107.1° | 107.0° |
| C9 | C8 | N2 | 105.5° | 108.4° |
| C9 | C8 | H8 | 127.3° | 125.8° |
| N5 | C10 | N1 | 130.6° | 126.5° |
| C10 | N5 | H51N | 109.5° | 120.0° |
| C10 | N5 | H52N | 109.5° | 120.0° |
| C10 | N1 | N2 | 107.8° | 108.3° |
| C10 | N1 | C1 | 127.2° | 125.8° |
| C8 | N2 | N1 | 110.9° | 109.3° |
| N2 | C8 | H8 | 127.2° | 125.8° |
| N2 | N1 | C1 | 124.9° | 125.9° |
| N1 | C1 | C2 | 128.3° | 120.3° |
| N1 | C1 | C6 | 120.2° | 120.3° |
| C2 | C1 | C6 | 111.5° | 119.4° |
| C1 | C2 | N3 | 122.3° | 120.3° |
| C1 | C2 | C3 | 124.4° | 119.4° |
| C1 | C6 | C5 | 125.7° | 120.0° |
| C1 | C6 | H61C | 117.2° | 120.0° |
| N3 | C2 | C3 | 113.3° | 120.3° |
| C2 | N3 | O2 | 120.7° | 120.0° |
| C2 | N3 | O1 | 118.8° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | H31C | 120.0° | 120.0° |
| O2 | N3 | O1 | 120.4° | 120.0° |
| N3 | O1 | H1 | 109.5° | 117.0° |
| C3 | C4 | C7 | 122.8° | 119.7° |
| C3 | C4 | C5 | 118.1° | 120.6° |
| C4 | C3 | H31C | 120.0° | 120.0° |
| C7 | C4 | C5 | 119.0° | 119.7° |
| C4 | C7 | F3 | 113.8° | 109.5° |
| C4 | C7 | F2 | 107.2° | 109.5° |
| C4 | C7 | F1 | 107.8° | 109.4° |
| C4 | C5 | C6 | 120.3° | 120.6° |
| C4 | C5 | H5 | 119.9° | 119.7° |
| F3 | C7 | F2 | 110.4° | 109.4° |
| F3 | C7 | F1 | 108.4° | 109.5° |
| F2 | C7 | F1 | 109.2° | 109.5° |
| C5 | C6 | H61C | 117.1° | 120.0° |
| C6 | C5 | H5 | 119.8° | 119.7° |
| H51N | N5 | H52N | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C11 | C9 | C10 | 41.9° | 68.9° |
| N4 | C11 | C9 | C8 | 137.9° | 110.8° |
| C11 | C9 | C10 | C8 | 179.8° | 179.8° |
| C11 | C9 | C10 | N5 | 0.0° | 0.1° |
| C11 | C9 | C10 | N1 | 179.5° | 180.0° |
| C11 | C9 | C8 | N2 | 179.8° | 180.0° |
| C11 | C9 | C8 | H8 | 0.2° | 0.1° |
| C9 | C10 | N5 | N1 | 179.3° | 179.9° |
| C10 | C9 | C8 | N2 | 0.0° | 0.2° |
| C9 | C10 | N1 | N2 | 1.1° | 0.2° |
| C9 | C10 | N1 | C1 | 176.8° | 180.0° |
| C10 | C9 | C8 | H8 | 180.0° | 179.7° |
| C9 | C10 | N5 | H51N | 33.8° | 5.8° |
| C9 | C10 | N5 | H52N | 86.2° | 174.2° |
| C8 | C9 | C10 | N5 | 179.8° | 179.7° |
| C8 | C9 | C10 | N1 | 0.8° | 0.2° |
| C9 | C8 | N2 | H8 | 180.0° | 179.9° |
| C9 | C8 | N2 | N1 | 0.7° | 0.1° |
| N5 | C10 | N1 | N2 | 179.5° | 179.7° |
| N5 | C10 | N1 | C1 | 3.8° | 0.1° |
| C10 | N5 | H51N | H52N | 120.0° | 179.9° |
| C10 | N1 | N2 | C8 | 1.2° | 0.0° |
| C10 | N1 | N2 | C1 | 175.8° | 179.8° |
| C10 | N1 | C1 | C2 | 167.4° | 127.7° |
| C10 | N1 | C1 | C6 | 9.2° | 52.0° |
| N1 | C10 | N5 | H51N | 146.9° | 174.1° |
| N1 | C10 | N5 | H52N | 93.1° | 6.0° |
| C8 | N2 | N1 | C1 | 176.9° | 179.9° |
| N2 | N1 | C1 | C2 | 7.5° | 52.4° |
| N2 | N1 | C1 | C6 | 175.8° | 127.8° |
| N1 | N2 | C8 | H8 | 179.3° | 179.8° |
| N1 | C1 | C2 | C6 | 176.9° | 179.7° |
| N1 | C1 | C2 | N3 | 2.9° | 0.1° |
| N1 | C1 | C2 | C3 | 178.6° | 180.0° |
| N1 | C1 | C6 | C5 | 178.4° | 179.7° |
| N1 | C1 | C6 | H61C | 1.6° | 0.1° |
| C1 | C2 | N3 | C3 | 178.6° | 179.9° |
| C1 | C2 | N3 | O2 | 3.5° | 25.1° |
| C1 | C2 | N3 | O1 | 175.8° | 154.8° |
| C1 | C2 | C3 | C4 | 1.1° | 0.1° |
| C2 | C1 | C6 | C5 | 1.2° | 0.6° |
| C2 | C1 | C6 | H61C | 178.8° | 179.8° |
| C1 | C2 | C3 | H31C | 178.9° | 180.0° |
| C6 | C1 | C2 | N3 | 179.8° | 179.7° |
| C6 | C1 | C2 | C3 | 1.8° | 0.3° |
| C1 | C6 | C5 | C4 | 0.0° | 0.6° |
| C1 | C6 | C5 | H61C | 180.0° | 179.6° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C2 | N3 | O2 | O1 | 179.3° | 180.0° |
| N3 | C2 | C3 | C4 | 179.7° | 180.0° |
| N3 | C2 | C3 | H31C | 0.3° | 0.1° |
| C2 | N3 | O1 | H1 | 47.4° | 180.0° |
| C3 | C2 | N3 | O2 | 175.2° | 154.8° |
| C3 | C2 | N3 | O1 | 5.5° | 25.3° |
| C2 | C3 | C4 | H31C | 180.0° | 179.9° |
| C2 | C3 | C4 | C7 | 178.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| O2 | N3 | O1 | H1 | 133.3° | 0.0° |
| C3 | C4 | C7 | C5 | 178.5° | 180.0° |
| C3 | C4 | C7 | F3 | 99.6° | 90.0° |
| C3 | C4 | C7 | F2 | 22.7° | 150.0° |
| C3 | C4 | C7 | F1 | 140.2° | 30.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| C4 | C7 | F3 | F2 | 120.6° | 120.0° |
| C4 | C7 | F3 | F1 | 119.9° | 120.0° |
| C4 | C7 | F2 | F1 | 116.5° | 120.0° |
| C7 | C4 | C5 | C6 | 179.4° | 179.7° |
| C7 | C4 | C3 | H31C | 1.2° | 0.1° |
| C7 | C4 | C5 | H5 | 0.6° | 0.0° |
| C5 | C4 | C7 | F3 | 81.9° | 90.0° |
| C5 | C4 | C7 | F2 | 155.8° | 30.0° |
| C5 | C4 | C7 | F1 | 38.3° | 150.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H61C | 180.0° | 179.7° |
| C5 | C4 | C3 | H31C | 179.7° | 180.0° |
| F3 | C7 | F2 | F1 | 119.0° | 120.0° |
| H61C | C6 | C5 | H5 | 0.0° | 0.0° |
