LDS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C8 | doub | 1.22Å | 1.21Å | |
| N1 | C11 | doub | 1.32Å | 1.37Å | Aromatic |
| N1 | C10 | sing | 1.32Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.49Å | |
| C8 | N | sing | 1.35Å | 1.39Å | |
| C9 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C12 | N2 | doub | 1.32Å | 1.37Å | Aromatic |
| N | C5 | sing | 1.40Å | 1.41Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | O | sing | 1.36Å | 1.40Å | |
| O | C1 | sing | 1.43Å | 1.41Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C8 | C9 | 115.6° | 120.0° |
| O1 | C8 | N | 118.3° | 120.0° |
| C11 | N1 | C10 | 118.0° | 120.0° |
| N1 | C11 | C12 | 121.4° | 120.2° |
| N1 | C11 | H11 | 119.3° | 119.9° |
| N1 | C10 | C9 | 120.4° | 119.9° |
| N1 | C10 | H4 | 119.8° | 120.1° |
| C11 | C12 | N2 | 120.9° | 120.1° |
| C12 | C11 | H11 | 119.3° | 119.9° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| C10 | C9 | C8 | 116.4° | 120.1° |
| C10 | C9 | N2 | 122.2° | 119.8° |
| C9 | C10 | H4 | 119.8° | 120.1° |
| C9 | C8 | N | 126.1° | 120.0° |
| C8 | C9 | N2 | 120.9° | 120.1° |
| C8 | N | C5 | 130.1° | 120.0° |
| C8 | N | H5 | 114.9° | 120.0° |
| C9 | N2 | C12 | 117.0° | 120.0° |
| N2 | C12 | H12 | 119.5° | 119.9° |
| N | C5 | C4 | 114.6° | 120.0° |
| N | C5 | C6 | 123.1° | 120.0° |
| C5 | N | H5 | 115.0° | 120.0° |
| C4 | C5 | C6 | 121.7° | 120.0° |
| C5 | C4 | C3 | 119.3° | 120.0° |
| C5 | C4 | H1 | 120.4° | 120.0° |
| C5 | C6 | C7 | 119.4° | 119.9° |
| C5 | C6 | H2 | 120.3° | 120.0° |
| C4 | C3 | C2 | 119.9° | 120.0° |
| C3 | C4 | H1 | 120.4° | 120.0° |
| C4 | C3 | H13 | 120.1° | 120.0° |
| C6 | C7 | C2 | 118.7° | 120.0° |
| C7 | C6 | H2 | 120.3° | 120.0° |
| C6 | C7 | H3 | 120.7° | 120.0° |
| C3 | C2 | C7 | 121.0° | 120.0° |
| C3 | C2 | O | 120.0° | 120.0° |
| C2 | C3 | H13 | 120.1° | 120.0° |
| C7 | C2 | O | 118.9° | 120.0° |
| C2 | C7 | H3 | 120.7° | 120.0° |
| C2 | O | C1 | 114.1° | 117.0° |
| O | C1 | C | 106.9° | 109.5° |
| O | C1 | H9 | 110.1° | 109.4° |
| O | C1 | H10 | 110.1° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.4° |
| C | C1 | H9 | 110.1° | 109.5° |
| C | C1 | H10 | 110.1° | 109.5° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.4° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C8 | C9 | C10 | 59.3° | 0.1° |
| O1 | C8 | C9 | N | 179.0° | 180.0° |
| O1 | C8 | C9 | N2 | 112.9° | 180.0° |
| O1 | C8 | N | C5 | 179.0° | 4.6° |
| O1 | C8 | N | H5 | 1.0° | 175.3° |
| N1 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | N1 | C10 | C9 | 0.6° | 0.0° |
| N1 | C11 | C12 | N2 | 0.8° | 0.0° |
| C11 | N1 | C10 | H4 | 179.4° | 180.0° |
| N1 | C11 | C12 | H12 | 179.1° | 179.9° |
| C10 | N1 | C11 | C12 | 0.9° | 0.0° |
| N1 | C10 | C9 | H4 | 180.0° | 180.0° |
| N1 | C10 | C9 | C8 | 169.8° | 180.0° |
| N1 | C10 | C9 | N2 | 2.4° | 0.1° |
| C10 | N1 | C11 | H11 | 179.0° | 180.0° |
| C11 | C12 | N2 | C9 | 0.8° | 0.0° |
| C11 | C12 | N2 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | N2 | 172.2° | 179.9° |
| C10 | C9 | C8 | N | 119.7° | 180.0° |
| C10 | C9 | N2 | C12 | 2.4° | 0.1° |
| C8 | C9 | N2 | C12 | 169.4° | 180.0° |
| C9 | C8 | N | C5 | 0.0° | 175.4° |
| C8 | C9 | C10 | H4 | 10.2° | 0.0° |
| C9 | C8 | N | H5 | 180.0° | 4.7° |
| N | C8 | C9 | N2 | 68.0° | 0.1° |
| C8 | N | C5 | H5 | 180.0° | 179.9° |
| C8 | N | C5 | C4 | 118.0° | 144.9° |
| C8 | N | C5 | C6 | 70.6° | 35.1° |
| N2 | C9 | C10 | H4 | 177.6° | 179.9° |
| C9 | N2 | C12 | H12 | 179.2° | 180.0° |
| N2 | C12 | C11 | H11 | 179.1° | 180.0° |
| N | C5 | C4 | C6 | 171.5° | 180.0° |
| N | C5 | C4 | C3 | 169.9° | 180.0° |
| N | C5 | C6 | C7 | 168.3° | 180.0° |
| N | C5 | C4 | H1 | 10.0° | 0.3° |
| N | C5 | C6 | H2 | 11.7° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 2.5° | 0.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.1° |
| C4 | C5 | C6 | H2 | 177.5° | 180.0° |
| C4 | C5 | N | H5 | 62.0° | 35.2° |
| C5 | C4 | C3 | H13 | 179.4° | 179.7° |
| C6 | C5 | C4 | C3 | 1.6° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 1.1° | 0.1° |
| C6 | C5 | C4 | H1 | 178.4° | 179.7° |
| C5 | C6 | C7 | H3 | 178.9° | 180.0° |
| C6 | C5 | N | H5 | 109.4° | 144.8° |
| C4 | C3 | C2 | H13 | 180.0° | 179.7° |
| C4 | C3 | C2 | C7 | 2.0° | 0.0° |
| C4 | C3 | C2 | O | 176.4° | 180.0° |
| C6 | C7 | C2 | C3 | 1.1° | 0.0° |
| C6 | C7 | C2 | H3 | 180.0° | 179.9° |
| C6 | C7 | C2 | O | 177.3° | 179.9° |
| C3 | C2 | C7 | O | 178.4° | 180.0° |
| C3 | C2 | O | C1 | 56.5° | 0.0° |
| C2 | C3 | C4 | H1 | 179.4° | 179.7° |
| C3 | C2 | C7 | H3 | 178.9° | 180.0° |
| C7 | C2 | O | C1 | 122.0° | 180.0° |
| C2 | C7 | C6 | H2 | 178.9° | 180.0° |
| C7 | C2 | C3 | H13 | 178.0° | 179.7° |
| C2 | O | C1 | C | 87.6° | 179.9° |
| O | C2 | C7 | H3 | 2.6° | 0.0° |
| C2 | O | C1 | H9 | 32.0° | 60.0° |
| C2 | O | C1 | H10 | 152.8° | 59.9° |
| O | C2 | C3 | H13 | 3.6° | 0.3° |
| O | C1 | C | H9 | 119.6° | 120.0° |
| O | C1 | C | H10 | 119.6° | 120.0° |
| O | C1 | C | H6 | 180.0° | 60.0° |
| O | C1 | C | H7 | 60.0° | 180.0° |
| O | C1 | C | H8 | 60.0° | 60.0° |
| O | C1 | H9 | H10 | 121.2° | 119.9° |
| C1 | C | H6 | H7 | 120.0° | 119.9° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 119.9° |
| C | C1 | H9 | H10 | 121.2° | 120.0° |
| H1 | C4 | C3 | H13 | 0.6° | 0.0° |
| H2 | C6 | C7 | H3 | 1.1° | 0.0° |
| H6 | C | H7 | H8 | 120.0° | 120.1° |
| H6 | C | C1 | H9 | 60.4° | 180.0° |
| H6 | C | C1 | H10 | 60.4° | 60.0° |
| H7 | C | C1 | H9 | 179.6° | 60.0° |
| H7 | C | C1 | H10 | 59.6° | 60.0° |
| H8 | C | C1 | H9 | 59.6° | 60.0° |
| H8 | C | C1 | H10 | 179.6° | 180.0° |
| H11 | C11 | C12 | H12 | 0.9° | 0.0° |
