LD7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.48Å | |
| C3 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
| C3 | N2 | sing | 1.34Å | 1.35Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.41Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.32Å | Aromatic |
| O1 | C4 | sing | 1.34Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C6 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | F1 | sing | 1.35Å | 1.36Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.1° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.4° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C1 | C2 | H10 | 108.6° | 109.5° |
| C1 | C2 | H11 | 108.5° | 109.5° |
| C2 | C3 | N1 | 126.7° | 126.2° |
| C2 | C3 | N2 | 123.1° | 126.2° |
| C3 | C2 | H10 | 108.6° | 109.5° |
| C3 | C2 | H11 | 108.6° | 109.5° |
| N1 | C3 | N2 | 110.1° | 107.6° |
| C3 | N1 | O1 | 107.4° | 110.4° |
| C3 | N2 | C4 | 107.4° | 105.6° |
| N1 | O1 | C4 | 104.9° | 109.7° |
| N2 | C4 | O1 | 110.1° | 106.8° |
| N2 | C4 | C5 | 127.0° | 126.6° |
| O1 | C4 | C5 | 122.9° | 126.6° |
| C4 | C5 | O2 | 119.9° | 120.0° |
| C4 | C5 | N3 | 117.5° | 120.0° |
| O2 | C5 | N3 | 122.6° | 120.0° |
| C5 | N3 | C6 | 121.8° | 120.0° |
| C5 | N3 | H1 | 119.1° | 120.0° |
| N3 | C6 | C7 | 113.7° | 109.5° |
| C6 | N3 | H1 | 119.1° | 119.9° |
| N3 | C6 | H2 | 108.4° | 109.5° |
| N3 | C6 | H3 | 108.4° | 109.5° |
| C6 | C7 | C12 | 121.1° | 120.0° |
| C6 | C7 | C8 | 120.8° | 120.0° |
| C7 | C6 | H2 | 108.4° | 109.4° |
| C7 | C6 | H3 | 108.4° | 109.5° |
| C12 | C7 | C8 | 118.1° | 120.1° |
| C7 | C12 | C11 | 121.2° | 120.0° |
| C7 | C12 | H9 | 119.4° | 120.0° |
| C7 | C8 | C9 | 121.5° | 120.0° |
| C7 | C8 | H4 | 119.3° | 120.0° |
| C12 | C11 | C10 | 118.3° | 120.0° |
| C12 | C11 | H8 | 120.9° | 120.0° |
| C11 | C12 | H9 | 119.4° | 119.9° |
| C8 | C9 | C10 | 118.1° | 120.0° |
| C9 | C8 | H4 | 119.2° | 120.0° |
| C8 | C9 | H12 | 120.9° | 120.1° |
| C11 | C10 | C9 | 122.8° | 119.9° |
| C11 | C10 | F1 | 118.7° | 120.0° |
| C10 | C11 | H8 | 120.8° | 120.0° |
| C9 | C10 | F1 | 118.5° | 120.0° |
| C10 | C9 | H12 | 120.9° | 120.0° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H10 | 120.6° | 120.0° |
| C1 | C2 | C3 | H11 | 120.5° | 120.0° |
| C1 | C2 | C3 | N1 | 161.3° | 90.0° |
| C1 | C2 | C3 | N2 | 18.8° | 90.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | H10 | H11 | 118.3° | 120.0° |
| C2 | C3 | N1 | N2 | 179.9° | 180.0° |
| C2 | C3 | N1 | O1 | 179.1° | 180.0° |
| C2 | C3 | N2 | C4 | 178.5° | 180.0° |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | H6 | 60.0° | 60.0° |
| C3 | C2 | C1 | H7 | 60.0° | 60.0° |
| C3 | C2 | H10 | H11 | 118.3° | 120.0° |
| N1 | C3 | N2 | C4 | 1.4° | 0.0° |
| C3 | N1 | O1 | C4 | 0.1° | 0.0° |
| N1 | C3 | C2 | H10 | 40.8° | 30.0° |
| N1 | C3 | C2 | H11 | 78.1° | 150.0° |
| N2 | C3 | N1 | O1 | 0.8° | 0.0° |
| C3 | N2 | C4 | O1 | 1.4° | 0.0° |
| C3 | N2 | C4 | C5 | 179.6° | 180.0° |
| N2 | C3 | C2 | H10 | 139.4° | 150.0° |
| N2 | C3 | C2 | H11 | 101.7° | 30.0° |
| N1 | O1 | C4 | N2 | 0.9° | 0.0° |
| N1 | O1 | C4 | C5 | 179.2° | 179.9° |
| N2 | C4 | O1 | C5 | 178.2° | 180.0° |
| N2 | C4 | C5 | O2 | 1.4° | 0.0° |
| N2 | C4 | C5 | N3 | 179.8° | 180.0° |
| O1 | C4 | C5 | O2 | 179.3° | 180.0° |
| O1 | C4 | C5 | N3 | 1.9° | 0.0° |
| C4 | C5 | O2 | N3 | 178.7° | 180.0° |
| C4 | C5 | N3 | C6 | 163.7° | 180.0° |
| C4 | C5 | N3 | H1 | 16.2° | 0.0° |
| O2 | C5 | N3 | C6 | 15.0° | 0.0° |
| O2 | C5 | N3 | H1 | 165.0° | 180.0° |
| C5 | N3 | C6 | H1 | 180.0° | 180.0° |
| C5 | N3 | C6 | C7 | 76.9° | 180.0° |
| C5 | N3 | C6 | H2 | 162.5° | 60.0° |
| C5 | N3 | C6 | H3 | 43.7° | 60.0° |
| N3 | C6 | C7 | H2 | 120.7° | 120.0° |
| N3 | C6 | C7 | H3 | 120.6° | 120.0° |
| N3 | C6 | C7 | C12 | 129.6° | 90.0° |
| N3 | C6 | C7 | C8 | 51.5° | 89.7° |
| N3 | C6 | H2 | H3 | 118.1° | 120.0° |
| C6 | C7 | C12 | C8 | 178.9° | 179.7° |
| C6 | C7 | C12 | C11 | 179.4° | 180.0° |
| C6 | C7 | C8 | C9 | 179.4° | 180.0° |
| C7 | C6 | N3 | H1 | 103.1° | 0.0° |
| C7 | C6 | H2 | H3 | 118.1° | 120.0° |
| C6 | C7 | C8 | H4 | 0.5° | 0.0° |
| C6 | C7 | C12 | H9 | 0.6° | 0.0° |
| C7 | C12 | C11 | H9 | 180.0° | 180.0° |
| C12 | C7 | C8 | C9 | 0.5° | 0.3° |
| C7 | C12 | C11 | C10 | 0.3° | 0.1° |
| C12 | C7 | C6 | H2 | 109.8° | 30.0° |
| C12 | C7 | C6 | H3 | 9.0° | 150.0° |
| C12 | C7 | C8 | H4 | 179.5° | 179.7° |
| C7 | C12 | C11 | H8 | 179.7° | 180.0° |
| C8 | C7 | C12 | C11 | 0.5° | 0.3° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C6 | H2 | 69.1° | 150.3° |
| C8 | C7 | C6 | H3 | 172.1° | 30.3° |
| C8 | C7 | C12 | H9 | 179.5° | 179.7° |
| C7 | C8 | C9 | H12 | 179.7° | 180.0° |
| C12 | C11 | C10 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.2° | 0.4° |
| C12 | C11 | C10 | F1 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.4° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | F1 | 179.7° | 179.9° |
| C11 | C10 | C9 | F1 | 179.5° | 179.6° |
| C10 | C11 | C12 | H9 | 179.7° | 179.9° |
| C11 | C10 | C9 | H12 | 179.9° | 179.7° |
| C10 | C9 | C8 | H4 | 179.6° | 180.0° |
| C9 | C10 | C11 | H8 | 179.8° | 179.7° |
| F1 | C10 | C11 | H8 | 0.3° | 0.1° |
| F1 | C10 | C9 | H12 | 0.4° | 0.1° |
| H1 | N3 | C6 | H2 | 17.5° | 120.0° |
| H1 | N3 | C6 | H3 | 136.2° | 120.0° |
| H4 | C8 | C9 | H12 | 0.4° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H5 | C1 | C2 | H10 | 59.4° | 60.0° |
| H5 | C1 | C2 | H11 | 59.5° | 60.0° |
| H6 | C1 | C2 | H10 | 60.6° | 60.0° |
| H6 | C1 | C2 | H11 | 179.5° | 180.0° |
| H7 | C1 | C2 | H10 | 179.4° | 180.0° |
| H7 | C1 | C2 | H11 | 60.5° | 60.0° |
| H8 | C11 | C12 | H9 | 0.3° | 0.0° |
