AJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C11 | sing | 1.36Å | 1.36Å | |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C7 | doub | 1.32Å | 1.30Å | Aromatic |
| N1 | C6 | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.46Å | |
| C8 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | O | sing | 1.34Å | 1.34Å | Aromatic |
| C3 | C6 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C6 | N2 | doub | 1.30Å | 1.30Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| O | N2 | sing | 1.21Å | 1.42Å | Aromatic |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C5 | N | sing | 1.47Å | 1.46Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.0° | 120.1° |
| C10 | C9 | C8 | 120.8° | 119.9° |
| C10 | C9 | H5 | 119.6° | 120.1° |
| C9 | C10 | H6 | 120.0° | 120.0° |
| C10 | C11 | O1 | 120.1° | 119.9° |
| C10 | C11 | C12 | 119.8° | 120.2° |
| C11 | C10 | H6 | 120.0° | 120.0° |
| O1 | C11 | C12 | 120.1° | 119.9° |
| C11 | O1 | H18 | 109.5° | 114.0° |
| C9 | C8 | C7 | 120.6° | 120.1° |
| C9 | C8 | C13 | 118.7° | 119.8° |
| C8 | C9 | H5 | 119.6° | 120.1° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C11 | C12 | H7 | 120.0° | 119.9° |
| C7 | N1 | C6 | 103.0° | 105.5° |
| N1 | C7 | C8 | 128.3° | 126.7° |
| N1 | C7 | O | 113.2° | 106.6° |
| N1 | C6 | C3 | 121.3° | 126.2° |
| N1 | C6 | N2 | 114.6° | 107.7° |
| C7 | C8 | C13 | 120.6° | 120.1° |
| C8 | C7 | O | 118.4° | 126.7° |
| C8 | C13 | C12 | 120.8° | 119.9° |
| C8 | C13 | H8 | 119.6° | 120.1° |
| C13 | C12 | H7 | 120.0° | 120.0° |
| C12 | C13 | H8 | 119.6° | 120.0° |
| C7 | O | N2 | 105.8° | 109.7° |
| C6 | C3 | C2 | 112.7° | 109.6° |
| C6 | C3 | C4 | 112.6° | 109.5° |
| C3 | C6 | N2 | 124.0° | 126.1° |
| C6 | C3 | H17 | 107.3° | 109.5° |
| C2 | C3 | C4 | 110.1° | 109.2° |
| C3 | C2 | C1 | 111.3° | 109.3° |
| C3 | C2 | H15 | 109.0° | 109.5° |
| C3 | C2 | H16 | 109.0° | 109.5° |
| C2 | C3 | H17 | 106.8° | 109.5° |
| C3 | C4 | C5 | 110.6° | 109.3° |
| C3 | C4 | H1 | 109.2° | 109.5° |
| C3 | C4 | H2 | 109.2° | 109.5° |
| C4 | C3 | H17 | 106.8° | 109.6° |
| C6 | N2 | O | 103.4° | 110.5° |
| C2 | C1 | N | 111.1° | 109.5° |
| C2 | C1 | H13 | 109.1° | 109.5° |
| C2 | C1 | H14 | 109.1° | 109.4° |
| C1 | C2 | H15 | 109.0° | 109.5° |
| C1 | C2 | H16 | 109.0° | 109.5° |
| C4 | C5 | N | 111.1° | 109.5° |
| C5 | C4 | H1 | 109.2° | 109.5° |
| C5 | C4 | H2 | 109.2° | 109.5° |
| C4 | C5 | H3 | 109.1° | 109.4° |
| C4 | C5 | H4 | 109.1° | 109.4° |
| C1 | N | C5 | 109.3° | 111.2° |
| C1 | N | C | 110.8° | 111.0° |
| N | C1 | H13 | 109.0° | 109.4° |
| N | C1 | H14 | 109.0° | 109.5° |
| C5 | N | C | 110.7° | 111.0° |
| N | C5 | H3 | 109.1° | 109.5° |
| N | C5 | H4 | 109.1° | 109.4° |
| N | C | H10 | 109.5° | 109.5° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.5° | 109.4° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.5° | 109.4° |
| H11 | C | H12 | 109.4° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| H15 | C2 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | O1 | 178.6° | 180.0° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.6° | 0.0° |
| C10 | C9 | C8 | C7 | 177.1° | 179.9° |
| C10 | C9 | C8 | C13 | 0.9° | 0.3° |
| C10 | C11 | O1 | C12 | 179.2° | 179.9° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.4° |
| C11 | C10 | C9 | H5 | 179.9° | 180.0° |
| C10 | C11 | C12 | H7 | 179.4° | 180.0° |
| C10 | C11 | O1 | H18 | 180.0° | 90.1° |
| O1 | C11 | C12 | C13 | 178.6° | 179.7° |
| O1 | C11 | C10 | H6 | 1.4° | 0.1° |
| O1 | C11 | C12 | H7 | 1.4° | 0.1° |
| C9 | C8 | C7 | N1 | 2.3° | 0.2° |
| C9 | C8 | C7 | C13 | 177.9° | 179.8° |
| C9 | C8 | C13 | C12 | 0.9° | 0.6° |
| C9 | C8 | C7 | O | 176.2° | 179.7° |
| C8 | C9 | C10 | H6 | 179.9° | 180.0° |
| C9 | C8 | C13 | H8 | 179.2° | 179.8° |
| C11 | C12 | C13 | C8 | 0.1° | 0.7° |
| C11 | C12 | C13 | H7 | 180.0° | 179.6° |
| C12 | C11 | C10 | H6 | 179.4° | 180.0° |
| C11 | C12 | C13 | H8 | 179.9° | 179.7° |
| C12 | C11 | O1 | H18 | 0.8° | 90.0° |
| N1 | C7 | C8 | O | 178.6° | 179.8° |
| N1 | C7 | C8 | C13 | 179.8° | 180.0° |
| C7 | N1 | C6 | C3 | 179.7° | 179.8° |
| C7 | N1 | C6 | N2 | 0.1° | 0.0° |
| N1 | C7 | O | N2 | 0.2° | 0.0° |
| C6 | N1 | C7 | C8 | 178.5° | 179.9° |
| C6 | N1 | C7 | O | 0.2° | 0.0° |
| N1 | C6 | C3 | N2 | 179.8° | 179.7° |
| N1 | C6 | C3 | C2 | 128.8° | 120.3° |
| N1 | C6 | C3 | C4 | 105.8° | 120.0° |
| N1 | C6 | N2 | O | 0.0° | 0.0° |
| N1 | C6 | C3 | H17 | 11.5° | 0.1° |
| C7 | C8 | C13 | C12 | 177.1° | 179.6° |
| C8 | C7 | O | N2 | 178.6° | 179.9° |
| C7 | C8 | C9 | H5 | 2.9° | 0.0° |
| C7 | C8 | C13 | H8 | 2.9° | 0.0° |
| C8 | C13 | C12 | H8 | 180.0° | 179.6° |
| C13 | C8 | C7 | O | 1.7° | 0.1° |
| C13 | C8 | C9 | H5 | 179.1° | 179.7° |
| C8 | C13 | C12 | H7 | 179.9° | 179.7° |
| C7 | O | N2 | C6 | 0.1° | 0.0° |
| C6 | C3 | C2 | C4 | 126.7° | 119.9° |
| C6 | C3 | C2 | H17 | 117.6° | 120.2° |
| C6 | C3 | C4 | H17 | 117.6° | 120.1° |
| C6 | C3 | C2 | C1 | 75.9° | 177.5° |
| C6 | C3 | C4 | C5 | 75.4° | 177.6° |
| C3 | C6 | N2 | O | 179.8° | 179.8° |
| C6 | C3 | C4 | H1 | 44.7° | 62.5° |
| C6 | C3 | C4 | H2 | 164.4° | 57.6° |
| C6 | C3 | C2 | H15 | 163.8° | 57.6° |
| C6 | C3 | C2 | H16 | 44.4° | 62.5° |
| C2 | C3 | C4 | H17 | 115.7° | 119.9° |
| C2 | C3 | C6 | N2 | 51.0° | 60.0° |
| C3 | C2 | C1 | H15 | 120.3° | 119.9° |
| C3 | C2 | C1 | H16 | 120.3° | 120.0° |
| C2 | C3 | C4 | C5 | 51.3° | 57.6° |
| C3 | C2 | C1 | N | 56.5° | 59.2° |
| C2 | C3 | C4 | H1 | 171.5° | 177.6° |
| C2 | C3 | C4 | H2 | 68.8° | 62.3° |
| C3 | C2 | C1 | H13 | 176.7° | 179.2° |
| C3 | C2 | C1 | H14 | 63.7° | 60.8° |
| C3 | C2 | H15 | H16 | 119.2° | 120.1° |
| C4 | C3 | C6 | N2 | 74.4° | 59.7° |
| C4 | C3 | C2 | C1 | 50.8° | 57.6° |
| C3 | C4 | C5 | H1 | 120.2° | 119.9° |
| C3 | C4 | C5 | H2 | 120.2° | 120.0° |
| C3 | C4 | C5 | N | 58.1° | 59.1° |
| C3 | C4 | H1 | H2 | 119.5° | 120.1° |
| C3 | C4 | C5 | H3 | 62.2° | 179.2° |
| C3 | C4 | C5 | H4 | 178.4° | 60.8° |
| C4 | C3 | C2 | H15 | 69.5° | 62.3° |
| C4 | C3 | C2 | H16 | 171.1° | 177.6° |
| N2 | C6 | C3 | H17 | 168.3° | 179.8° |
| C2 | C1 | N | H13 | 120.2° | 120.1° |
| C2 | C1 | N | H14 | 120.3° | 120.0° |
| C2 | C1 | N | C5 | 61.8° | 61.7° |
| C2 | C1 | N | C | 175.9° | 62.4° |
| C2 | C1 | H13 | H14 | 119.3° | 120.0° |
| C1 | C2 | H15 | H16 | 119.1° | 120.1° |
| C1 | C2 | C3 | H17 | 166.4° | 62.3° |
| C4 | C5 | N | C1 | 62.8° | 61.7° |
| C4 | C5 | N | H3 | 120.3° | 120.0° |
| C4 | C5 | N | H4 | 120.3° | 120.0° |
| C4 | C5 | N | C | 174.9° | 62.4° |
| C5 | C4 | H1 | H2 | 119.5° | 120.1° |
| C4 | C5 | H3 | H4 | 119.2° | 120.0° |
| C5 | C4 | C3 | H17 | 167.0° | 62.3° |
| C1 | N | C5 | C | 122.3° | 124.1° |
| C1 | N | C5 | H3 | 57.4° | 178.3° |
| C1 | N | C5 | H4 | 176.9° | 58.3° |
| C1 | N | C | H10 | 180.0° | 175.9° |
| C1 | N | C | H11 | 60.0° | 55.8° |
| C1 | N | C | H12 | 60.0° | 64.2° |
| N | C1 | H13 | H14 | 119.2° | 119.9° |
| N | C1 | C2 | H15 | 63.8° | 60.8° |
| N | C1 | C2 | H16 | 176.8° | 179.2° |
| N | C5 | C4 | H1 | 178.3° | 179.1° |
| N | C5 | C4 | H2 | 62.0° | 60.8° |
| N | C5 | H3 | H4 | 119.2° | 120.0° |
| C5 | N | C | H10 | 58.5° | 59.9° |
| C5 | N | C | H11 | 178.5° | 180.0° |
| C5 | N | C | H12 | 61.5° | 60.0° |
| C5 | N | C1 | H13 | 178.0° | 178.2° |
| C5 | N | C1 | H14 | 58.5° | 58.3° |
| C | N | C5 | H3 | 64.9° | 57.6° |
| C | N | C5 | H4 | 54.6° | 177.7° |
| N | C | H10 | H11 | 120.0° | 120.1° |
| N | C | H10 | H12 | 120.0° | 119.9° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| C | N | C1 | H13 | 55.7° | 57.7° |
| C | N | C1 | H14 | 63.8° | 177.6° |
| H1 | C4 | C5 | H3 | 58.0° | 60.9° |
| H1 | C4 | C5 | H4 | 61.5° | 59.1° |
| H1 | C4 | C3 | H17 | 72.9° | 57.6° |
| H2 | C4 | C5 | H3 | 177.7° | 59.2° |
| H2 | C4 | C5 | H4 | 58.2° | 179.2° |
| H2 | C4 | C3 | H17 | 46.8° | 177.7° |
| H5 | C9 | C10 | H6 | 0.1° | 0.0° |
| H7 | C12 | C13 | H8 | 0.1° | 0.1° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H13 | C1 | C2 | H15 | 56.4° | 59.3° |
| H13 | C1 | C2 | H16 | 63.0° | 60.8° |
| H14 | C1 | C2 | H15 | 176.0° | 179.2° |
| H14 | C1 | C2 | H16 | 56.6° | 59.2° |
| H15 | C2 | C3 | H17 | 46.2° | 177.7° |
| H16 | C2 | C3 | H17 | 73.3° | 57.7° |
