DEE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C6 | doub | 1.21Å | 1.22Å | |
| C6 | O8 | sing | 1.35Å | 1.37Å | |
| C6 | C1 | sing | 1.47Å | 1.46Å | |
| O8 | C11 | sing | 1.45Å | 1.44Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C12 | H123 | sing | 1.09Å | 1.12Å | |
| C1 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C9 | sing | 1.51Å | 1.48Å | |
| C4 | N3 | doub | 1.30Å | 1.36Å | Aromatic |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C5 | C10 | sing | 1.51Å | 1.49Å | |
| C5 | N2 | sing | 1.34Å | 1.34Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| N2 | N3 | sing | 1.40Å | 1.34Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C6 | O8 | 123.5° | 119.9° |
| O7 | C6 | C1 | 122.1° | 120.1° |
| O8 | C6 | C1 | 112.7° | 120.0° |
| C6 | O8 | C11 | 116.8° | 120.1° |
| C6 | C1 | C4 | 129.4° | 126.4° |
| C6 | C1 | C5 | 126.2° | 126.5° |
| O8 | C11 | C12 | 108.4° | 109.5° |
| O8 | C11 | H111 | 112.6° | 109.5° |
| O8 | C11 | H112 | 112.6° | 109.4° |
| C12 | C11 | H111 | 112.6° | 109.5° |
| C12 | C11 | H112 | 112.6° | 109.5° |
| C11 | C12 | H121 | 112.6° | 109.5° |
| C11 | C12 | H122 | 108.4° | 109.5° |
| C11 | C12 | H123 | 112.6° | 109.5° |
| H111 | C11 | H112 | 97.8° | 109.5° |
| H121 | C12 | H122 | 112.6° | 109.4° |
| H121 | C12 | H123 | 97.8° | 109.5° |
| H122 | C12 | H123 | 112.6° | 109.5° |
| C4 | C1 | C5 | 104.4° | 107.1° |
| C1 | C4 | C9 | 133.0° | 126.0° |
| C1 | C4 | N3 | 105.6° | 108.0° |
| C1 | C5 | C10 | 128.2° | 126.3° |
| C1 | C5 | N2 | 111.8° | 107.5° |
| C9 | C4 | N3 | 121.3° | 125.9° |
| C4 | C9 | H91 | 104.1° | 109.5° |
| C4 | C9 | H92 | 133.0° | 109.5° |
| C4 | C9 | H93 | 104.1° | 109.5° |
| C4 | N3 | N2 | 113.9° | 108.9° |
| H91 | C9 | H92 | 104.1° | 109.5° |
| H91 | C9 | H93 | 104.8° | 109.5° |
| H92 | C9 | H93 | 104.1° | 109.4° |
| C10 | C5 | N2 | 120.1° | 126.3° |
| C5 | C10 | H101 | 105.7° | 109.5° |
| C5 | C10 | H102 | 128.1° | 109.5° |
| C5 | C10 | H103 | 105.7° | 109.5° |
| C5 | N2 | N3 | 104.3° | 108.5° |
| C5 | N2 | HN2 | 127.7° | 125.7° |
| H101 | C10 | H102 | 105.7° | 109.5° |
| H101 | C10 | H103 | 103.7° | 109.4° |
| H102 | C10 | H103 | 105.7° | 109.4° |
| N3 | N2 | HN2 | 127.9° | 125.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C6 | O8 | C1 | 165.6° | 179.9° |
| O7 | C6 | O8 | C11 | 14.1° | 0.0° |
| O7 | C6 | C1 | C4 | 163.0° | 90.3° |
| O7 | C6 | C1 | C5 | 17.3° | 89.9° |
| C6 | O8 | C11 | C12 | 176.2° | 180.0° |
| C6 | O8 | C11 | H111 | 58.5° | 59.9° |
| C6 | O8 | C11 | H112 | 50.9° | 60.0° |
| O8 | C6 | C1 | C4 | 2.8° | 89.8° |
| O8 | C6 | C1 | C5 | 176.9° | 90.0° |
| C1 | C6 | O8 | C11 | 179.7° | 180.0° |
| C6 | C1 | C4 | C5 | 179.8° | 179.9° |
| C6 | C1 | C4 | C9 | 0.4° | 0.2° |
| C6 | C1 | C4 | N3 | 179.9° | 179.8° |
| C6 | C1 | C5 | C10 | 0.1° | 0.1° |
| C6 | C1 | C5 | N2 | 179.9° | 179.9° |
| O8 | C11 | C12 | H111 | 125.2° | 120.0° |
| O8 | C11 | C12 | H112 | 125.3° | 120.0° |
| O8 | C11 | H111 | H112 | 118.5° | 119.9° |
| O8 | C11 | C12 | H121 | 54.8° | 180.0° |
| O8 | C11 | C12 | H122 | 180.0° | 60.0° |
| O8 | C11 | C12 | H123 | 54.7° | 60.0° |
| C12 | C11 | H111 | H112 | 118.6° | 120.0° |
| C11 | C12 | H121 | H122 | 122.9° | 120.0° |
| C11 | C12 | H121 | H123 | 118.6° | 120.0° |
| C11 | C12 | H122 | H123 | 125.3° | 120.0° |
| H111 | C11 | C12 | H121 | 180.0° | 59.9° |
| H111 | C11 | C12 | H122 | 54.8° | 60.0° |
| H111 | C11 | C12 | H123 | 70.5° | 180.0° |
| H112 | C11 | C12 | H121 | 70.5° | 60.1° |
| H112 | C11 | C12 | H122 | 54.7° | 180.0° |
| H112 | C11 | C12 | H123 | 180.0° | 60.0° |
| H121 | C12 | H122 | H123 | 109.4° | 120.0° |
| C1 | C4 | C9 | N3 | 179.5° | 179.5° |
| C1 | C4 | C9 | H91 | 54.7° | 90.4° |
| C1 | C4 | C9 | H92 | 180.0° | 29.6° |
| C1 | C4 | C9 | H93 | 54.7° | 149.5° |
| C4 | C1 | C5 | C10 | 179.9° | 179.7° |
| C4 | C1 | C5 | N2 | 0.1° | 0.2° |
| C1 | C4 | N3 | N2 | 0.4° | 0.4° |
| C5 | C1 | C4 | C9 | 179.8° | 180.0° |
| C5 | C1 | C4 | N3 | 0.3° | 0.4° |
| C1 | C5 | C10 | N2 | 180.0° | 179.9° |
| C1 | C5 | C10 | H101 | 54.8° | 89.9° |
| C1 | C5 | C10 | H102 | 180.0° | 150.1° |
| C1 | C5 | C10 | H103 | 54.7° | 30.1° |
| C1 | C5 | N2 | N3 | 0.2° | 0.0° |
| C1 | C5 | N2 | HN2 | 179.8° | 179.9° |
| C4 | C9 | H91 | H92 | 142.0° | 120.0° |
| C4 | C9 | H91 | H93 | 109.0° | 120.1° |
| C4 | C9 | H92 | H93 | 125.2° | 120.0° |
| C9 | C4 | N3 | N2 | 179.9° | 180.0° |
| N3 | C4 | C9 | H91 | 125.7° | 90.0° |
| N3 | C4 | C9 | H92 | 0.5° | 150.0° |
| N3 | C4 | C9 | H93 | 124.8° | 30.0° |
| C4 | N3 | N2 | C5 | 0.4° | 0.3° |
| C4 | N3 | N2 | HN2 | 179.6° | 179.7° |
| H91 | C9 | H92 | H93 | 109.5° | 120.0° |
| C5 | C10 | H101 | H102 | 138.2° | 120.1° |
| C5 | C10 | H101 | H103 | 110.9° | 120.0° |
| C5 | C10 | H102 | H103 | 125.3° | 120.0° |
| C10 | C5 | N2 | N3 | 179.8° | 180.0° |
| C10 | C5 | N2 | HN2 | 0.2° | 0.0° |
| N2 | C5 | C10 | H101 | 125.2° | 90.0° |
| N2 | C5 | C10 | H102 | 0.0° | 30.0° |
| N2 | C5 | C10 | H103 | 125.3° | 150.0° |
| C5 | N2 | N3 | HN2 | 180.0° | 179.9° |
| H101 | C10 | H102 | H103 | 109.5° | 119.9° |
