EDR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | N2 | sing | 1.40Å | 1.49Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| N2 | C7 | sing | 1.47Å | 1.56Å | |
| N2 | C8 | sing | 1.47Å | 1.56Å | |
| N2 | C9 | sing | 1.47Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H83 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 123.0° | 120.1° |
| C2 | C1 | H1 | 117.9° | 119.9° |
| C1 | C2 | C3 | 117.4° | 120.0° |
| C1 | C2 | N2 | 125.6° | 120.0° |
| C6 | C1 | H1 | 119.1° | 120.0° |
| C1 | C6 | C5 | 118.8° | 120.0° |
| C1 | C6 | H6 | 121.0° | 120.0° |
| C3 | C2 | N2 | 116.9° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C2 | N2 | C7 | 112.1° | 109.5° |
| C2 | N2 | C8 | 107.3° | 109.5° |
| C2 | N2 | C9 | 110.0° | 109.5° |
| C4 | C3 | H3 | 119.4° | 120.0° |
| C3 | C4 | C5 | 121.0° | 119.9° |
| C3 | C4 | O4 | 120.9° | 120.0° |
| C5 | C4 | O4 | 118.0° | 120.1° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C4 | C5 | H5 | 120.5° | 120.0° |
| C4 | O4 | HO4 | 120.9° | 106.8° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | H6 | 120.3° | 120.0° |
| C7 | N2 | C8 | 107.1° | 109.4° |
| C7 | N2 | C9 | 108.6° | 109.5° |
| N2 | C7 | H71 | 112.1° | 109.5° |
| N2 | C7 | H72 | 111.3° | 109.5° |
| N2 | C7 | H73 | 111.2° | 109.4° |
| C8 | N2 | C9 | 111.7° | 109.5° |
| N2 | C8 | H81 | 107.3° | 109.5° |
| N2 | C8 | H82 | 113.0° | 109.5° |
| N2 | C8 | H83 | 113.0° | 109.5° |
| N2 | C9 | C10 | 118.7° | 109.5° |
| N2 | C9 | H91 | 108.8° | 109.5° |
| N2 | C9 | H92 | 108.8° | 109.5° |
| H71 | C7 | H72 | 111.3° | 109.5° |
| H71 | C7 | H73 | 111.2° | 109.5° |
| H72 | C7 | H73 | 99.1° | 109.4° |
| H81 | C8 | H82 | 113.0° | 109.5° |
| H81 | C8 | H83 | 113.1° | 109.4° |
| H82 | C8 | H83 | 97.4° | 109.5° |
| C10 | C9 | H91 | 108.9° | 109.5° |
| C10 | C9 | H92 | 108.9° | 109.5° |
| C9 | C10 | H101 | 118.7° | 109.4° |
| C9 | C10 | H102 | 108.9° | 109.5° |
| C9 | C10 | H103 | 108.8° | 109.5° |
| H91 | C9 | H92 | 101.2° | 109.4° |
| H101 | C10 | H102 | 108.9° | 109.5° |
| H101 | C10 | H103 | 108.9° | 109.5° |
| H102 | C10 | H103 | 101.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 179.9° | 180.0° |
| C1 | C2 | C3 | N2 | 177.9° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | H6 | 179.4° | 180.0° |
| C1 | C2 | N2 | C7 | 154.8° | 120.0° |
| C1 | C2 | N2 | C8 | 37.5° | 120.0° |
| C1 | C2 | N2 | C9 | 84.2° | 0.0° |
| C6 | C1 | C2 | C3 | 1.3° | 0.3° |
| C6 | C1 | C2 | N2 | 179.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.1° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.0° | 180.0° |
| H1 | C1 | C2 | C3 | 178.6° | 179.7° |
| H1 | C1 | C2 | N2 | 0.9° | 0.0° |
| H1 | C1 | C6 | C5 | 179.3° | 180.0° |
| H1 | C1 | C6 | H6 | 0.7° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.3° | 0.5° |
| C2 | C3 | C4 | O4 | 177.1° | 179.7° |
| C3 | C2 | N2 | C7 | 22.9° | 59.7° |
| C3 | C2 | N2 | C8 | 140.2° | 60.3° |
| C3 | C2 | N2 | C9 | 98.1° | 179.7° |
| N2 | C2 | C3 | C4 | 178.2° | 179.8° |
| N2 | C2 | C3 | H3 | 1.7° | 0.3° |
| C2 | N2 | C7 | C8 | 117.4° | 120.0° |
| C2 | N2 | C7 | C9 | 121.8° | 120.0° |
| C2 | N2 | C8 | C9 | 120.7° | 120.0° |
| C2 | N2 | C7 | H71 | 180.0° | 180.0° |
| C2 | N2 | C7 | H72 | 54.7° | 60.0° |
| C2 | N2 | C7 | H73 | 54.7° | 60.0° |
| C2 | N2 | C8 | H81 | 180.0° | 60.0° |
| C2 | N2 | C8 | H82 | 54.7° | 60.0° |
| C2 | N2 | C8 | H83 | 54.7° | 180.0° |
| C2 | N2 | C9 | C10 | 75.9° | 180.0° |
| C2 | N2 | C9 | H91 | 158.9° | 60.0° |
| C2 | N2 | C9 | H92 | 49.4° | 60.0° |
| C3 | C4 | C5 | O4 | 175.9° | 179.8° |
| C3 | C4 | C5 | C6 | 2.1° | 0.2° |
| C3 | C4 | C5 | H5 | 178.0° | 179.8° |
| C3 | C4 | O4 | HO4 | 179.9° | 89.8° |
| H3 | C3 | C4 | C5 | 178.7° | 180.0° |
| H3 | C3 | C4 | O4 | 3.0° | 0.2° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 178.9° | 179.9° |
| C5 | C4 | O4 | HO4 | 4.2° | 90.1° |
| O4 | C4 | C5 | C6 | 177.9° | 180.0° |
| O4 | C4 | C5 | H5 | 2.1° | 0.0° |
| H5 | C5 | C6 | H6 | 1.1° | 0.1° |
| C7 | N2 | C8 | C9 | 118.8° | 120.0° |
| N2 | C7 | H71 | H72 | 125.3° | 120.1° |
| N2 | C7 | H71 | H73 | 125.3° | 120.0° |
| N2 | C7 | H72 | H73 | 117.1° | 119.9° |
| C7 | N2 | C8 | H81 | 59.4° | 180.0° |
| C7 | N2 | C8 | H82 | 65.8° | 60.0° |
| C7 | N2 | C8 | H83 | 175.2° | 60.0° |
| C7 | N2 | C9 | C10 | 47.2° | 60.0° |
| C7 | N2 | C9 | H91 | 78.0° | 180.0° |
| C7 | N2 | C9 | H92 | 172.5° | 60.1° |
| C8 | N2 | C7 | H71 | 62.6° | 60.0° |
| C8 | N2 | C7 | H72 | 172.1° | 60.1° |
| C8 | N2 | C7 | H73 | 62.7° | 180.0° |
| N2 | C8 | H81 | H82 | 125.3° | 120.0° |
| N2 | C8 | H81 | H83 | 125.3° | 120.0° |
| N2 | C8 | H82 | H83 | 118.9° | 120.0° |
| C8 | N2 | C9 | C10 | 165.1° | 60.0° |
| C8 | N2 | C9 | H91 | 39.9° | 60.0° |
| C8 | N2 | C9 | H92 | 69.6° | 180.0° |
| C9 | N2 | C7 | H71 | 58.2° | 60.0° |
| C9 | N2 | C7 | H72 | 67.1° | 180.0° |
| C9 | N2 | C7 | H73 | 176.6° | 60.0° |
| C9 | N2 | C8 | H81 | 59.4° | 60.0° |
| C9 | N2 | C8 | H82 | 175.4° | 180.0° |
| C9 | N2 | C8 | H83 | 66.0° | 60.0° |
| N2 | C9 | C10 | H91 | 125.2° | 120.0° |
| N2 | C9 | C10 | H92 | 125.2° | 120.0° |
| N2 | C9 | H91 | H92 | 114.6° | 120.0° |
| N2 | C9 | C10 | H101 | 180.0° | 60.0° |
| N2 | C9 | C10 | H102 | 54.7° | 60.0° |
| N2 | C9 | C10 | H103 | 54.7° | 180.0° |
| H71 | C7 | H72 | H73 | 117.1° | 120.0° |
| H81 | C8 | H82 | H83 | 119.0° | 120.0° |
| C10 | C9 | H91 | H92 | 114.6° | 120.0° |
| C9 | C10 | H101 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H103 | 125.3° | 120.0° |
| C9 | C10 | H102 | H103 | 114.5° | 120.0° |
| H91 | C9 | C10 | H101 | 54.8° | 60.0° |
| H91 | C9 | C10 | H102 | 179.9° | 180.0° |
| H91 | C9 | C10 | H103 | 70.5° | 60.0° |
| H92 | C9 | C10 | H101 | 54.8° | 180.0° |
| H92 | C9 | C10 | H102 | 70.5° | 60.0° |
| H92 | C9 | C10 | H103 | 179.9° | 60.0° |
| H101 | C10 | H102 | H103 | 114.6° | 120.0° |
