DAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.55Å | 1.55Å | |
| C1 | C4 | sing | 1.52Å | 1.56Å | |
| C1 | H11 | sing | 1.09Å | 1.09Å | |
| C1 | H12 | sing | 1.09Å | 1.09Å | |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.09Å | |
| N1 | HN1 | sing | 1.01Å | 1.01Å | |
| N1 | HN2 | sing | 1.01Å | 1.01Å | |
| N1 | HN3 | sing | 1.01Å | 1.01Å | |
| C3 | N2 | sing | 1.47Å | 1.46Å | |
| C3 | H31 | sing | 1.09Å | 1.09Å | |
| C3 | H32 | sing | 1.09Å | 1.09Å | |
| N2 | C4 | sing | 1.36Å | 1.34Å | Aromatic |
| N2 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C5 | sing | 1.47Å | 1.43Å | |
| C11 | C8 | sing | 1.48Å | 1.44Å | |
| C11 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.47Å | 1.44Å | |
| C6 | C13 | sing | 1.51Å | 1.54Å | |
| C6 | C7 | doub | 1.35Å | 1.43Å | |
| C13 | H131 | sing | 1.09Å | 1.09Å | |
| C13 | H132 | sing | 1.09Å | 1.09Å | |
| C13 | H133 | sing | 1.09Å | 1.09Å | |
| C7 | N3 | sing | 1.38Å | 1.33Å | |
| C7 | C8 | sing | 1.49Å | 1.44Å | |
| N3 | HN4 | sing | 0.97Å | 1.01Å | |
| N3 | HN5 | sing | 0.97Å | 1.01Å | |
| O2 | C8 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.51Å | 1.55Å | |
| C10 | H101 | sing | 1.09Å | 1.09Å | |
| C10 | H102 | sing | 1.09Å | 1.09Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 100.9° | 104.3° |
| C2 | C1 | H11 | 107.5° | 110.5° |
| C2 | C1 | H12 | 107.9° | 110.5° |
| C1 | C2 | N1 | 115.4° | 110.9° |
| C1 | C2 | C3 | 108.1° | 101.8° |
| C1 | C2 | H2 | 101.8° | 111.0° |
| C4 | C1 | H11 | 114.9° | 110.4° |
| C4 | C1 | H12 | 119.9° | 110.5° |
| C1 | C4 | N2 | 108.5° | 110.0° |
| C1 | C4 | C9 | 139.8° | 140.9° |
| H11 | C1 | H12 | 105.0° | 110.6° |
| N1 | C2 | C3 | 108.8° | 110.9° |
| N1 | C2 | H2 | 111.0° | 110.9° |
| C2 | N1 | HN1 | 108.1° | 109.5° |
| C2 | N1 | HN2 | 111.5° | 109.5° |
| C2 | N1 | HN3 | 111.7° | 109.4° |
| C3 | C2 | H2 | 111.6° | 110.9° |
| C2 | C3 | N2 | 100.5° | 105.6° |
| C2 | C3 | H31 | 110.8° | 110.2° |
| C2 | C3 | H32 | 113.4° | 110.3° |
| HN1 | N1 | HN2 | 111.8° | 109.5° |
| HN1 | N1 | HN3 | 106.8° | 109.5° |
| HN2 | N1 | HN3 | 106.9° | 109.4° |
| N2 | C3 | H31 | 105.5° | 110.2° |
| N2 | C3 | H32 | 115.7° | 110.2° |
| C3 | N2 | C4 | 116.6° | 110.8° |
| C3 | N2 | C12 | 136.6° | 140.3° |
| H31 | C3 | H32 | 110.3° | 110.2° |
| C4 | N2 | C12 | 106.6° | 108.8° |
| N2 | C4 | C9 | 111.7° | 109.2° |
| N2 | C12 | C11 | 108.6° | 107.7° |
| N2 | C12 | C5 | 129.4° | 132.5° |
| C4 | C9 | C11 | 104.6° | 107.4° |
| C4 | C9 | C10 | 130.1° | 126.3° |
| C11 | C12 | C5 | 122.1° | 119.7° |
| C12 | C11 | C8 | 121.0° | 119.7° |
| C12 | C11 | C9 | 108.5° | 106.9° |
| C12 | C5 | O1 | 120.2° | 120.0° |
| C12 | C5 | C6 | 118.5° | 120.1° |
| C8 | C11 | C9 | 130.3° | 133.4° |
| C11 | C8 | C7 | 118.0° | 119.4° |
| C11 | C8 | O2 | 119.9° | 120.3° |
| C11 | C9 | C10 | 125.3° | 126.3° |
| O1 | C5 | C6 | 121.2° | 119.9° |
| C5 | C6 | C13 | 120.5° | 119.7° |
| C5 | C6 | C7 | 119.5° | 120.7° |
| C13 | C6 | C7 | 120.0° | 119.6° |
| C6 | C13 | H131 | 109.7° | 109.5° |
| C6 | C13 | H132 | 110.6° | 109.5° |
| C6 | C13 | H133 | 109.2° | 109.5° |
| C6 | C7 | N3 | 118.9° | 119.9° |
| C6 | C7 | C8 | 120.7° | 120.3° |
| H131 | C13 | H132 | 109.0° | 109.5° |
| H131 | C13 | H133 | 109.0° | 109.5° |
| H132 | C13 | H133 | 109.2° | 109.4° |
| N3 | C7 | C8 | 120.4° | 119.9° |
| C7 | N3 | HN4 | 121.3° | 120.1° |
| C7 | N3 | HN5 | 119.3° | 120.0° |
| C7 | C8 | O2 | 122.1° | 120.2° |
| HN4 | N3 | HN5 | 118.8° | 119.9° |
| C9 | C10 | H101 | 110.4° | 109.4° |
| C9 | C10 | H102 | 110.0° | 109.4° |
| C9 | C10 | H103 | 105.0° | 109.5° |
| H101 | C10 | H102 | 106.3° | 109.5° |
| H101 | C10 | H103 | 138.4° | 109.5° |
| H102 | C10 | H103 | 80.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H11 | 115.3° | 118.7° |
| C2 | C1 | C4 | H12 | 118.2° | 118.7° |
| C2 | C1 | H11 | H12 | 114.7° | 122.6° |
| C1 | C2 | N1 | C3 | 121.6° | 112.4° |
| C1 | C2 | N1 | H2 | 115.2° | 123.8° |
| C1 | C2 | C3 | H2 | 111.2° | 118.1° |
| C1 | C2 | N1 | HN1 | 41.7° | 59.9° |
| C1 | C2 | N1 | HN2 | 165.0° | 180.0° |
| C1 | C2 | N1 | HN3 | 75.5° | 60.1° |
| C1 | C2 | C3 | N2 | 23.1° | 26.1° |
| C1 | C2 | C3 | H31 | 88.0° | 145.1° |
| C1 | C2 | C3 | H32 | 147.2° | 93.0° |
| C2 | C1 | C4 | N2 | 10.2° | 16.6° |
| C2 | C1 | C4 | C9 | 169.3° | 163.3° |
| C4 | C1 | H11 | H12 | 133.9° | 122.6° |
| C4 | C1 | C2 | N1 | 142.8° | 143.6° |
| C4 | C1 | C2 | C3 | 20.8° | 25.5° |
| C4 | C1 | C2 | H2 | 96.9° | 92.7° |
| C1 | C4 | N2 | C3 | 4.9° | 0.4° |
| C1 | C4 | N2 | C9 | 179.6° | 180.0° |
| C1 | C4 | N2 | C12 | 179.7° | 179.7° |
| C1 | C4 | C9 | C11 | 178.3° | 179.8° |
| C1 | C4 | C9 | C10 | 0.5° | 0.3° |
| H11 | C1 | C2 | N1 | 96.5° | 97.8° |
| H11 | C1 | C2 | C3 | 141.5° | 144.1° |
| H11 | C1 | C2 | H2 | 23.8° | 26.0° |
| H11 | C1 | C4 | N2 | 125.5° | 135.3° |
| H11 | C1 | C4 | C9 | 54.0° | 44.7° |
| H12 | C1 | C2 | N1 | 16.2° | 24.9° |
| H12 | C1 | C2 | C3 | 105.8° | 93.2° |
| H12 | C1 | C2 | H2 | 136.5° | 148.6° |
| H12 | C1 | C4 | N2 | 107.9° | 102.1° |
| H12 | C1 | C4 | C9 | 72.6° | 77.9° |
| N1 | C2 | C3 | H2 | 122.9° | 123.8° |
| C2 | N1 | HN1 | HN2 | 123.1° | 120.1° |
| C2 | N1 | HN1 | HN3 | 120.3° | 119.9° |
| C2 | N1 | HN2 | HN3 | 122.3° | 119.9° |
| N1 | C2 | C3 | N2 | 149.1° | 144.2° |
| N1 | C2 | C3 | H31 | 37.9° | 96.8° |
| N1 | C2 | C3 | H32 | 86.8° | 25.1° |
| C3 | C2 | N1 | HN1 | 163.3° | 52.5° |
| C3 | C2 | N1 | HN2 | 73.4° | 67.6° |
| C3 | C2 | N1 | HN3 | 46.1° | 172.5° |
| C2 | C3 | N2 | H31 | 115.2° | 119.0° |
| C2 | C3 | N2 | H32 | 122.5° | 119.1° |
| C2 | C3 | H31 | H32 | 126.5° | 122.0° |
| C2 | C3 | N2 | C4 | 17.7° | 17.4° |
| C2 | C3 | N2 | C12 | 168.7° | 162.7° |
| H2 | C2 | N1 | HN1 | 73.5° | 176.3° |
| H2 | C2 | N1 | HN2 | 49.8° | 56.2° |
| H2 | C2 | N1 | HN3 | 169.3° | 63.7° |
| H2 | C2 | C3 | N2 | 88.1° | 92.0° |
| H2 | C2 | C3 | H31 | 160.8° | 27.0° |
| H2 | C2 | C3 | H32 | 36.0° | 148.9° |
| HN1 | N1 | HN2 | HN3 | 116.5° | 120.0° |
| N2 | C3 | H31 | H32 | 125.6° | 121.9° |
| C3 | N2 | C4 | C12 | 175.4° | 179.9° |
| C3 | N2 | C4 | C9 | 175.5° | 179.6° |
| C3 | N2 | C12 | C11 | 175.3° | 179.6° |
| C3 | N2 | C12 | C5 | 5.0° | 0.1° |
| H31 | C3 | N2 | C4 | 97.6° | 136.4° |
| H31 | C3 | N2 | C12 | 76.1° | 43.7° |
| H32 | C3 | N2 | C4 | 140.2° | 101.7° |
| H32 | C3 | N2 | C12 | 46.2° | 78.2° |
| C4 | N2 | C12 | C11 | 1.3° | 0.3° |
| C4 | N2 | C12 | C5 | 179.1° | 180.0° |
| N2 | C4 | C9 | C11 | 1.1° | 0.2° |
| N2 | C4 | C9 | C10 | 180.0° | 179.7° |
| C12 | N2 | C4 | C9 | 0.1° | 0.3° |
| N2 | C12 | C11 | C5 | 179.7° | 179.8° |
| N2 | C12 | C11 | C8 | 177.6° | 179.9° |
| N2 | C12 | C11 | C9 | 2.0° | 0.1° |
| N2 | C12 | C5 | O1 | 1.7° | 0.1° |
| N2 | C12 | C5 | C6 | 179.5° | 179.8° |
| C4 | C9 | C11 | C12 | 1.9° | 0.0° |
| C4 | C9 | C11 | C8 | 177.0° | 179.9° |
| C4 | C9 | C11 | C10 | 178.9° | 179.9° |
| C4 | C9 | C10 | H101 | 147.4° | 89.9° |
| C4 | C9 | C10 | H102 | 30.3° | 30.0° |
| C4 | C9 | C10 | H103 | 54.7° | 150.0° |
| C12 | C11 | C8 | C9 | 174.6° | 179.9° |
| C11 | C12 | C5 | O1 | 177.9° | 179.7° |
| C11 | C12 | C5 | C6 | 0.1° | 0.5° |
| C12 | C11 | C8 | C7 | 4.1° | 0.1° |
| C12 | C11 | C8 | O2 | 177.6° | 179.9° |
| C12 | C11 | C9 | C10 | 179.2° | 179.9° |
| C5 | C12 | C11 | C8 | 2.7° | 0.1° |
| C5 | C12 | C11 | C9 | 178.3° | 179.9° |
| C12 | C5 | O1 | C6 | 177.7° | 179.9° |
| C12 | C5 | C6 | C13 | 178.5° | 179.7° |
| C12 | C5 | C6 | C7 | 1.4° | 0.5° |
| C11 | C8 | C7 | C6 | 2.7° | 0.1° |
| C11 | C8 | C7 | N3 | 179.7° | 180.0° |
| C11 | C8 | C7 | O2 | 178.3° | 180.0° |
| C8 | C11 | C9 | C10 | 4.1° | 0.2° |
| C9 | C11 | C8 | C7 | 178.6° | 179.8° |
| C9 | C11 | C8 | O2 | 3.1° | 0.1° |
| C11 | C9 | C10 | H101 | 34.0° | 90.0° |
| C11 | C9 | C10 | H102 | 151.0° | 150.1° |
| C11 | C9 | C10 | H103 | 123.9° | 30.1° |
| O1 | C5 | C6 | C13 | 0.7° | 0.2° |
| O1 | C5 | C6 | C7 | 179.2° | 179.6° |
| C5 | C6 | C13 | C7 | 179.9° | 179.8° |
| C5 | C6 | C13 | H131 | 132.4° | 125.0° |
| C5 | C6 | C13 | H132 | 12.1° | 5.0° |
| C5 | C6 | C13 | H133 | 108.2° | 114.9° |
| C5 | C6 | C7 | N3 | 177.7° | 179.7° |
| C5 | C6 | C7 | C8 | 0.0° | 0.3° |
| C6 | C13 | H131 | H132 | 121.2° | 120.0° |
| C6 | C13 | H131 | H133 | 119.6° | 120.0° |
| C6 | C13 | H132 | H133 | 120.3° | 120.0° |
| C13 | C6 | C7 | N3 | 2.4° | 0.1° |
| C13 | C6 | C7 | C8 | 180.0° | 180.0° |
| C7 | C6 | C13 | H131 | 47.7° | 55.2° |
| C7 | C6 | C13 | H132 | 168.0° | 175.2° |
| C7 | C6 | C13 | H133 | 71.7° | 64.9° |
| C6 | C7 | N3 | C8 | 177.6° | 180.0° |
| C6 | C7 | N3 | HN4 | 178.5° | 5.9° |
| C6 | C7 | N3 | HN5 | 7.1° | 174.2° |
| C6 | C7 | C8 | O2 | 179.0° | 180.0° |
| H131 | C13 | H132 | H133 | 119.1° | 120.0° |
| C7 | N3 | HN4 | HN5 | 171.4° | 180.0° |
| N3 | C7 | C8 | O2 | 1.4° | 0.0° |
| C8 | C7 | N3 | HN4 | 3.9° | 174.1° |
| C8 | C7 | N3 | HN5 | 175.3° | 5.8° |
| C9 | C10 | H101 | H102 | 119.2° | 119.9° |
| C9 | C10 | H101 | H103 | 146.8° | 120.0° |
| C9 | C10 | H102 | H103 | 102.6° | 120.0° |
| H101 | C10 | H102 | H103 | 137.9° | 120.1° |
