IDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C7B | sing | 1.48Å | 1.52Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C1B | C2B | sing | 1.51Å | 1.51Å | |
| C1B | N1B | sing | 1.36Å | 1.36Å | Aromatic |
| C1B | N2B | doub | 1.30Å | 1.33Å | Aromatic |
| C2B | C3B | sing | 1.53Å | 1.55Å | |
| C2B | O2B | sing | 1.43Å | 1.43Å | |
| C2B | H2B1 | sing | 1.09Å | 1.11Å | |
| C3B | C4B | sing | 1.53Å | 1.57Å | |
| C3B | O3B | sing | 1.43Å | 1.40Å | |
| C3B | H3B1 | sing | 1.09Å | 1.11Å | |
| C4B | C5B | sing | 1.53Å | 1.53Å | |
| C4B | O4B | sing | 1.43Å | 1.46Å | |
| C4B | H4B1 | sing | 1.09Å | 1.12Å | |
| C5B | C6B | sing | 1.53Å | 1.58Å | |
| C5B | N1B | sing | 1.47Å | 1.52Å | |
| C5B | H5B1 | sing | 1.09Å | 1.12Å | |
| C6B | O6B | sing | 1.43Å | 1.46Å | |
| C6B | H6B1 | sing | 1.09Å | 1.11Å | |
| C6B | H6B2 | sing | 1.09Å | 1.12Å | |
| O2B | HO21 | sing | 0.97Å | 0.95Å | |
| O3B | HO31 | sing | 0.97Å | 0.95Å | |
| O4B | HO41 | sing | 0.97Å | 0.95Å | |
| N1B | C8B | sing | 1.36Å | 1.39Å | Aromatic |
| O6B | HO61 | sing | 0.97Å | 0.95Å | |
| N2B | C7B | sing | 1.35Å | 1.39Å | Aromatic |
| C7B | C8B | doub | 1.36Å | 1.36Å | Aromatic |
| C8B | H8B1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.6° | 119.7° |
| C2 | C1 | C7B | 119.8° | 120.2° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C1 | C2 | H21 | 120.2° | 120.0° |
| C6 | C1 | C7B | 120.6° | 120.1° |
| C1 | C6 | C5 | 120.4° | 119.9° |
| C1 | C6 | H61 | 119.9° | 120.1° |
| C1 | C7B | N2B | 125.2° | 126.2° |
| C1 | C7B | C8B | 129.0° | 126.1° |
| C3 | C2 | H21 | 120.0° | 120.1° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C2 | C3 | H31 | 120.5° | 119.9° |
| C4 | C3 | H31 | 119.8° | 119.9° |
| C3 | C4 | C5 | 120.4° | 120.2° |
| C3 | C4 | H41 | 119.8° | 119.9° |
| C5 | C4 | H41 | 119.8° | 119.9° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C4 | C5 | H51 | 120.1° | 119.9° |
| C6 | C5 | H51 | 120.0° | 120.0° |
| C5 | C6 | H61 | 119.6° | 120.0° |
| C2B | C1B | N1B | 124.6° | 124.0° |
| C2B | C1B | N2B | 126.4° | 127.2° |
| C1B | C2B | C3B | 112.5° | 108.3° |
| C1B | C2B | O2B | 110.1° | 109.7° |
| C1B | C2B | H2B1 | 107.5° | 109.7° |
| N1B | C1B | N2B | 109.0° | 108.9° |
| C1B | N1B | C5B | 123.4° | 124.7° |
| C1B | N1B | C8B | 106.5° | 107.6° |
| C1B | N2B | C7B | 109.5° | 109.2° |
| C3B | C2B | O2B | 111.1° | 109.7° |
| C3B | C2B | H2B1 | 106.4° | 109.7° |
| C2B | C3B | C4B | 111.6° | 109.2° |
| C2B | C3B | O3B | 106.4° | 109.6° |
| C2B | C3B | H3B1 | 111.1° | 109.5° |
| O2B | C2B | H2B1 | 109.0° | 109.7° |
| C2B | O2B | HO21 | 110.0° | 106.8° |
| C4B | C3B | O3B | 112.2° | 109.5° |
| C4B | C3B | H3B1 | 105.2° | 109.5° |
| C3B | C4B | C5B | 110.6° | 109.5° |
| C3B | C4B | O4B | 109.3° | 109.5° |
| C3B | C4B | H4B1 | 108.6° | 109.5° |
| O3B | C3B | H3B1 | 110.5° | 109.5° |
| C3B | O3B | HO31 | 106.4° | 106.8° |
| C5B | C4B | O4B | 108.8° | 109.5° |
| C5B | C4B | H4B1 | 109.1° | 109.4° |
| C4B | C5B | C6B | 116.3° | 109.6° |
| C4B | C5B | N1B | 106.6° | 108.9° |
| C4B | C5B | H5B1 | 107.3° | 109.6° |
| O4B | C4B | H4B1 | 110.4° | 109.5° |
| C4B | O4B | HO41 | 109.3° | 106.8° |
| C6B | C5B | N1B | 110.6° | 109.6° |
| C6B | C5B | H5B1 | 103.0° | 109.6° |
| C5B | C6B | O6B | 112.4° | 109.4° |
| C5B | C6B | H6B1 | 111.1° | 109.5° |
| C5B | C6B | H6B2 | 111.1° | 109.5° |
| N1B | C5B | H5B1 | 113.3° | 109.6° |
| C5B | N1B | C8B | 130.1° | 127.7° |
| O6B | C6B | H6B1 | 111.1° | 109.5° |
| O6B | C6B | H6B2 | 111.1° | 109.5° |
| C6B | O6B | HO61 | 112.4° | 106.8° |
| H6B1 | C6B | H6B2 | 99.2° | 109.5° |
| N1B | C8B | C7B | 109.2° | 106.6° |
| N1B | C8B | H8B1 | 126.4° | 126.6° |
| N2B | C7B | C8B | 105.8° | 107.7° |
| C7B | C8B | H8B1 | 124.5° | 126.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7B | 178.8° | 179.8° |
| C1 | C2 | C3 | H21 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H31 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H61 | 179.9° | 179.9° |
| C2 | C1 | C7B | N2B | 2.5° | 39.9° |
| C2 | C1 | C7B | C8B | 177.5° | 140.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.2° |
| C6 | C1 | C2 | H21 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.3° | 0.6° |
| C1 | C6 | C5 | H61 | 180.0° | 179.4° |
| C1 | C6 | C5 | H51 | 179.7° | 179.7° |
| C6 | C1 | C7B | N2B | 178.7° | 140.3° |
| C6 | C1 | C7B | C8B | 1.2° | 39.8° |
| C7B | C1 | C2 | C3 | 178.7° | 180.0° |
| C7B | C1 | C2 | H21 | 1.3° | 0.0° |
| C7B | C1 | C6 | C5 | 178.9° | 179.7° |
| C7B | C1 | C6 | H61 | 1.1° | 0.3° |
| C1 | C7B | N2B | C1B | 179.8° | 180.0° |
| C1 | C7B | C8B | N1B | 179.9° | 179.9° |
| C1 | C7B | N2B | C8B | 180.0° | 179.9° |
| C1 | C7B | C8B | H8B1 | 0.1° | 0.0° |
| C2 | C3 | C4 | H31 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H41 | 180.0° | 180.0° |
| H21 | C2 | C3 | C4 | 179.8° | 180.0° |
| H21 | C2 | C3 | H31 | 0.2° | 0.0° |
| C3 | C4 | C5 | H41 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H51 | 179.7° | 179.9° |
| H31 | C3 | C4 | C5 | 180.0° | 180.0° |
| H31 | C3 | C4 | H41 | 0.0° | 0.0° |
| C4 | C5 | C6 | H51 | 180.0° | 179.8° |
| C4 | C5 | C6 | H61 | 179.7° | 180.0° |
| H41 | C4 | C5 | C6 | 179.8° | 179.7° |
| H41 | C4 | C5 | H51 | 0.2° | 0.1° |
| H51 | C5 | C6 | H61 | 0.3° | 0.3° |
| C2B | C1B | N1B | N2B | 179.8° | 179.9° |
| C1B | C2B | C3B | O2B | 124.0° | 119.7° |
| C1B | C2B | C3B | H2B1 | 117.5° | 119.7° |
| C1B | C2B | O2B | H2B1 | 117.7° | 120.6° |
| C1B | C2B | C3B | C4B | 29.4° | 48.9° |
| C1B | C2B | C3B | O3B | 152.0° | 168.8° |
| C1B | C2B | C3B | H3B1 | 87.7° | 71.0° |
| C2B | C1B | N1B | C5B | 0.8° | 0.4° |
| C1B | C2B | O2B | HO21 | 180.0° | 61.2° |
| C2B | C1B | N1B | C8B | 179.3° | 180.0° |
| C2B | C1B | N2B | C7B | 179.4° | 180.0° |
| N1B | C1B | C2B | C3B | 0.3° | 15.9° |
| N1B | C1B | C2B | O2B | 124.9° | 135.6° |
| N1B | C1B | C2B | H2B1 | 116.5° | 103.9° |
| C1B | N1B | C5B | C4B | 30.0° | 16.9° |
| C1B | N1B | C5B | C6B | 157.2° | 136.8° |
| C1B | N1B | C5B | C8B | 179.8° | 179.6° |
| C1B | N1B | C5B | H5B1 | 87.8° | 102.9° |
| N1B | C1B | N2B | C7B | 0.3° | 0.0° |
| C1B | N1B | C8B | C7B | 0.4° | 0.1° |
| C1B | N1B | C8B | H8B1 | 179.6° | 180.0° |
| N2B | C1B | C2B | C3B | 180.0° | 164.0° |
| N2B | C1B | C2B | O2B | 55.4° | 44.3° |
| N2B | C1B | C2B | H2B1 | 63.2° | 76.3° |
| N2B | C1B | N1B | C5B | 179.5° | 179.7° |
| N2B | C1B | N1B | C8B | 0.4° | 0.1° |
| C1B | N2B | C7B | C8B | 0.1° | 0.0° |
| C3B | C2B | O2B | H2B1 | 116.9° | 120.6° |
| C2B | C3B | C4B | O3B | 119.2° | 120.0° |
| C2B | C3B | C4B | H3B1 | 120.6° | 119.9° |
| C2B | C3B | O3B | H3B1 | 120.7° | 120.1° |
| C2B | C3B | C4B | C5B | 60.8° | 69.5° |
| C2B | C3B | C4B | O4B | 179.4° | 170.5° |
| C2B | C3B | C4B | H4B1 | 58.9° | 50.4° |
| C3B | C2B | O2B | HO21 | 54.7° | 180.0° |
| C2B | C3B | O3B | HO31 | 180.0° | 60.2° |
| O2B | C2B | C3B | C4B | 153.3° | 168.6° |
| O2B | C2B | C3B | O3B | 84.1° | 71.5° |
| O2B | C2B | C3B | H3B1 | 36.3° | 48.7° |
| H2B1 | C2B | C3B | C4B | 88.1° | 70.9° |
| H2B1 | C2B | C3B | O3B | 34.5° | 49.1° |
| H2B1 | C2B | C3B | H3B1 | 154.8° | 169.2° |
| H2B1 | C2B | O2B | HO21 | 62.3° | 59.4° |
| C4B | C3B | O3B | H3B1 | 117.0° | 120.1° |
| C3B | C4B | C5B | O4B | 120.1° | 120.0° |
| C3B | C4B | C5B | H4B1 | 119.4° | 120.0° |
| C3B | C4B | O4B | H4B1 | 119.4° | 120.0° |
| C3B | C4B | C5B | C6B | 178.0° | 170.2° |
| C3B | C4B | C5B | N1B | 58.2° | 50.4° |
| C3B | C4B | C5B | H5B1 | 63.4° | 69.5° |
| C4B | C3B | O3B | HO31 | 57.7° | 180.0° |
| C3B | C4B | O4B | HO41 | 180.0° | 60.0° |
| O3B | C3B | C4B | C5B | 180.0° | 170.5° |
| O3B | C3B | C4B | O4B | 60.2° | 50.5° |
| O3B | C3B | C4B | H4B1 | 60.3° | 69.6° |
| H3B1 | C3B | C4B | C5B | 59.8° | 50.4° |
| H3B1 | C3B | C4B | O4B | 60.0° | 69.6° |
| H3B1 | C3B | C4B | H4B1 | 179.5° | 170.3° |
| H3B1 | C3B | O3B | HO31 | 59.3° | 59.9° |
| C5B | C4B | O4B | H4B1 | 119.7° | 120.0° |
| C4B | C5B | C6B | N1B | 121.7° | 119.5° |
| C4B | C5B | C6B | H5B1 | 116.9° | 120.3° |
| C4B | C5B | N1B | H5B1 | 117.7° | 119.9° |
| C4B | C5B | C6B | O6B | 65.8° | 175.3° |
| C4B | C5B | C6B | H6B1 | 59.4° | 64.8° |
| C4B | C5B | C6B | H6B2 | 168.9° | 55.3° |
| C5B | C4B | O4B | HO41 | 59.1° | 179.9° |
| C4B | C5B | N1B | C8B | 150.2° | 162.7° |
| O4B | C4B | C5B | C6B | 57.9° | 69.8° |
| O4B | C4B | C5B | N1B | 178.3° | 170.4° |
| O4B | C4B | C5B | H5B1 | 56.7° | 50.5° |
| H4B1 | C4B | C5B | C6B | 62.6° | 50.3° |
| H4B1 | C4B | C5B | N1B | 61.2° | 69.6° |
| H4B1 | C4B | C5B | H5B1 | 177.2° | 170.5° |
| H4B1 | C4B | O4B | HO41 | 60.6° | 60.0° |
| C6B | C5B | N1B | H5B1 | 115.0° | 120.3° |
| C5B | C6B | O6B | H6B1 | 125.3° | 120.0° |
| C5B | C6B | O6B | H6B2 | 125.3° | 120.0° |
| C5B | C6B | H6B1 | H6B2 | 117.0° | 120.0° |
| C6B | C5B | N1B | C8B | 22.9° | 42.8° |
| C5B | C6B | O6B | HO61 | 180.0° | 180.0° |
| N1B | C5B | C6B | O6B | 55.9° | 65.3° |
| N1B | C5B | C6B | H6B1 | 178.8° | 54.7° |
| N1B | C5B | C6B | H6B2 | 69.4° | 174.7° |
| C5B | N1B | C8B | C7B | 179.5° | 179.7° |
| C5B | N1B | C8B | H8B1 | 0.5° | 0.4° |
| H5B1 | C5B | C6B | O6B | 177.2° | 55.0° |
| H5B1 | C5B | C6B | H6B1 | 57.5° | 175.0° |
| H5B1 | C5B | C6B | H6B2 | 51.9° | 65.0° |
| H5B1 | C5B | N1B | C8B | 92.1° | 77.5° |
| O6B | C6B | H6B1 | H6B2 | 117.0° | 120.0° |
| H6B1 | C6B | O6B | HO61 | 54.8° | 60.0° |
| H6B2 | C6B | O6B | HO61 | 54.7° | 60.0° |
| N1B | C8B | C7B | N2B | 0.1° | 0.0° |
| N1B | C8B | C7B | H8B1 | 180.0° | 179.9° |
| N2B | C7B | C8B | H8B1 | 179.8° | 179.9° |
