LJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.42Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O | C6 | doub | 1.21Å | 1.22Å | |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C10 | C7 | sing | 1.54Å | 1.53Å | |
| C10 | O1 | sing | 1.44Å | 1.42Å | |
| C7 | C11 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.55Å | 1.55Å | |
| C11 | N2 | trip | 1.14Å | 1.14Å | |
| O1 | C9 | sing | 1.45Å | 1.43Å | |
| C8 | C9 | sing | 1.54Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.1° | 121.8° |
| N | C3 | C2 | 123.5° | 120.9° |
| N | C3 | H12 | 118.2° | 119.6° |
| N | C4 | C5 | 123.7° | 120.6° |
| N | C4 | H2 | 118.1° | 119.7° |
| C3 | C2 | C1 | 119.7° | 119.2° |
| C2 | C3 | H12 | 118.3° | 119.5° |
| C3 | C2 | H13 | 120.1° | 120.4° |
| C4 | C5 | C1 | 118.4° | 119.0° |
| C4 | C5 | N1 | 123.1° | 120.5° |
| C5 | C4 | H2 | 118.1° | 119.7° |
| C2 | C1 | C5 | 117.5° | 118.4° |
| C2 | C1 | C | 120.5° | 120.8° |
| C1 | C2 | H13 | 120.1° | 120.4° |
| C1 | C5 | N1 | 118.5° | 120.5° |
| C5 | C1 | C | 121.8° | 120.9° |
| C5 | N1 | C6 | 128.7° | 120.0° |
| C5 | N1 | H1 | 115.7° | 120.1° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| O | C6 | N1 | 122.7° | 120.0° |
| O | C6 | C7 | 119.0° | 120.0° |
| N1 | C6 | C7 | 117.5° | 120.0° |
| C6 | N1 | H1 | 115.7° | 120.0° |
| C6 | C7 | C10 | 113.1° | 110.5° |
| C6 | C7 | C11 | 105.8° | 110.5° |
| C6 | C7 | C8 | 117.0° | 110.5° |
| C7 | C10 | O1 | 104.4° | 104.8° |
| C10 | C7 | C11 | 108.1° | 110.5° |
| C10 | C7 | C8 | 103.8° | 104.2° |
| C7 | C10 | H5 | 110.7° | 110.4° |
| C7 | C10 | H6 | 110.7° | 110.4° |
| C10 | O1 | C9 | 105.7° | 105.3° |
| O1 | C10 | H5 | 110.7° | 110.3° |
| O1 | C10 | H6 | 110.7° | 110.4° |
| C11 | C7 | C8 | 108.8° | 110.5° |
| C7 | C11 | N2 | 176.2° | 180.0° |
| C7 | C8 | C9 | 103.3° | 104.1° |
| C7 | C8 | H3 | 111.0° | 110.5° |
| C7 | C8 | H4 | 111.0° | 110.5° |
| O1 | C9 | C8 | 106.8° | 104.8° |
| O1 | C9 | H7 | 110.1° | 110.4° |
| O1 | C9 | H8 | 110.2° | 110.4° |
| C9 | C8 | H3 | 111.0° | 110.5° |
| C9 | C8 | H4 | 111.0° | 110.5° |
| C8 | C9 | H7 | 110.2° | 110.4° |
| C8 | C9 | H8 | 110.1° | 110.4° |
| H3 | C8 | H4 | 109.5° | 110.6° |
| H5 | C10 | H6 | 109.5° | 110.5° |
| H7 | C9 | H8 | 109.4° | 110.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H12 | 180.0° | 179.4° |
| C3 | N | C4 | C5 | 0.4° | 0.0° |
| N | C3 | C2 | C1 | 1.3° | 0.8° |
| C3 | N | C4 | H2 | 179.6° | 179.8° |
| N | C3 | C2 | H13 | 178.6° | 180.0° |
| C4 | N | C3 | C2 | 2.2° | 0.5° |
| N | C4 | C5 | H2 | 180.0° | 179.8° |
| N | C4 | C5 | C1 | 3.7° | 0.2° |
| N | C4 | C5 | N1 | 178.6° | 179.8° |
| C4 | N | C3 | H12 | 177.8° | 180.0° |
| C3 | C2 | C1 | H13 | 180.0° | 179.2° |
| C3 | C2 | C1 | C5 | 2.0° | 0.5° |
| C3 | C2 | C1 | C | 176.9° | 179.5° |
| C4 | C5 | C1 | C2 | 4.4° | 0.0° |
| C4 | C5 | C1 | N1 | 177.8° | 180.0° |
| C4 | C5 | C1 | C | 179.1° | 180.0° |
| C4 | C5 | N1 | C6 | 18.1° | 24.8° |
| C4 | C5 | N1 | H1 | 161.9° | 154.9° |
| C2 | C1 | C5 | C | 174.8° | 180.0° |
| C2 | C1 | C5 | N1 | 177.9° | 180.0° |
| C2 | C1 | C | H9 | 92.6° | 90.0° |
| C2 | C1 | C | H10 | 147.4° | 30.0° |
| C2 | C1 | C | H11 | 27.4° | 150.0° |
| C1 | C2 | C3 | H12 | 178.6° | 179.8° |
| C1 | C5 | N1 | C6 | 164.2° | 155.2° |
| C1 | C5 | N1 | H1 | 15.7° | 25.1° |
| C1 | C5 | C4 | H2 | 176.3° | 180.0° |
| C5 | C1 | C | H9 | 92.8° | 90.0° |
| C5 | C1 | C | H10 | 27.3° | 150.0° |
| C5 | C1 | C | H11 | 147.2° | 30.0° |
| C5 | C1 | C2 | H13 | 178.0° | 179.8° |
| N1 | C5 | C1 | C | 3.1° | 0.0° |
| C5 | N1 | C6 | O | 38.9° | 5.7° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | C7 | 151.3° | 174.3° |
| N1 | C5 | C4 | H2 | 1.3° | 0.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 119.9° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C | C1 | C2 | H13 | 3.1° | 0.3° |
| O | C6 | N1 | C7 | 169.9° | 180.0° |
| O | C6 | C7 | C10 | 85.1° | 116.7° |
| O | C6 | C7 | C11 | 33.0° | 120.7° |
| O | C6 | C7 | C8 | 154.3° | 1.9° |
| O | C6 | N1 | H1 | 141.1° | 174.6° |
| N1 | C6 | C7 | C10 | 104.6° | 63.3° |
| N1 | C6 | C7 | C11 | 137.3° | 59.3° |
| N1 | C6 | C7 | C8 | 15.9° | 178.1° |
| C6 | C7 | C10 | C11 | 116.8° | 122.6° |
| C6 | C7 | C10 | C8 | 127.8° | 118.7° |
| C6 | C7 | C10 | O1 | 155.6° | 142.6° |
| C6 | C7 | C11 | C8 | 126.5° | 122.6° |
| C6 | C7 | C11 | N2 | 2.0° | 49.8° |
| C6 | C7 | C8 | C9 | 131.0° | 118.6° |
| C7 | C6 | N1 | H1 | 28.8° | 5.4° |
| C6 | C7 | C8 | H3 | 109.9° | 122.7° |
| C6 | C7 | C8 | H4 | 12.0° | 0.0° |
| C6 | C7 | C10 | H5 | 36.4° | 23.8° |
| C6 | C7 | C10 | H6 | 85.2° | 98.6° |
| C7 | C10 | O1 | H5 | 119.2° | 118.8° |
| C7 | C10 | O1 | H6 | 119.2° | 118.8° |
| C10 | C7 | C11 | C8 | 112.1° | 114.8° |
| C10 | C7 | C11 | N2 | 119.3° | 72.8° |
| C7 | C10 | O1 | C9 | 40.6° | 40.3° |
| C10 | C7 | C8 | C9 | 5.7° | 0.1° |
| C10 | C7 | C8 | H3 | 124.7° | 118.6° |
| C10 | C7 | C8 | H4 | 113.3° | 118.7° |
| C7 | C10 | H5 | H6 | 122.3° | 122.4° |
| O1 | C10 | C7 | C11 | 87.6° | 94.8° |
| O1 | C10 | C7 | C8 | 27.8° | 23.9° |
| C10 | O1 | C9 | C8 | 37.4° | 40.4° |
| O1 | C10 | H5 | H6 | 122.3° | 122.3° |
| C10 | O1 | C9 | H7 | 82.2° | 159.2° |
| C10 | O1 | C9 | H8 | 157.0° | 78.4° |
| C11 | C7 | C8 | C9 | 109.2° | 118.8° |
| C11 | C7 | C8 | H3 | 9.8° | 0.1° |
| C11 | C7 | C8 | H4 | 131.8° | 122.6° |
| C11 | C7 | C10 | H5 | 153.2° | 146.4° |
| C11 | C7 | C10 | H6 | 31.6° | 24.0° |
| C8 | C7 | C11 | N2 | 128.6° | 172.4° |
| C7 | C8 | C9 | O1 | 18.3° | 24.0° |
| C7 | C8 | C9 | H3 | 119.0° | 118.7° |
| C7 | C8 | C9 | H4 | 119.0° | 118.6° |
| C7 | C8 | H3 | H4 | 122.8° | 122.7° |
| C8 | C7 | C10 | H5 | 91.4° | 94.9° |
| C8 | C7 | C10 | H6 | 147.0° | 142.7° |
| C7 | C8 | C9 | H7 | 101.3° | 142.8° |
| C7 | C8 | C9 | H8 | 137.9° | 94.8° |
| O1 | C9 | C8 | H7 | 119.6° | 118.8° |
| O1 | C9 | C8 | H8 | 119.6° | 118.8° |
| O1 | C9 | C8 | H3 | 100.8° | 94.7° |
| O1 | C9 | C8 | H4 | 137.3° | 142.6° |
| C9 | O1 | C10 | H5 | 78.6° | 78.5° |
| C9 | O1 | C10 | H6 | 159.8° | 159.2° |
| O1 | C9 | H7 | H8 | 121.3° | 122.4° |
| C9 | C8 | H3 | H4 | 122.9° | 122.7° |
| C8 | C9 | H7 | H8 | 121.2° | 122.3° |
| H3 | C8 | C9 | H7 | 139.7° | 24.1° |
| H3 | C8 | C9 | H8 | 18.8° | 146.5° |
| H4 | C8 | C9 | H7 | 17.7° | 98.6° |
| H4 | C8 | C9 | H8 | 103.1° | 23.8° |
| H9 | C | H10 | H11 | 120.0° | 120.1° |
| H12 | C3 | C2 | H13 | 1.4° | 0.6° |
