IDE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6B | C6B | sing | 1.43Å | 1.42Å | |
| O6B | H6B | sing | 0.97Å | 0.95Å | |
| C6B | C5B | sing | 1.53Å | 1.53Å | |
| C6B | H6B1 | sing | 1.09Å | 1.12Å | |
| C6B | H6B2 | sing | 1.09Å | 1.11Å | |
| C5B | C4B | sing | 1.53Å | 1.55Å | |
| C5B | N1B | sing | 1.47Å | 1.49Å | |
| C5B | H5B | sing | 1.09Å | 1.12Å | |
| C4B | O4B | sing | 1.43Å | 1.43Å | |
| C4B | C3B | sing | 1.53Å | 1.54Å | |
| C4B | H4B | sing | 1.09Å | 1.12Å | |
| O4B | H3 | sing | 0.97Å | 0.95Å | |
| C3B | O3B | sing | 1.43Å | 1.44Å | |
| C3B | C2B | sing | 1.53Å | 1.53Å | |
| C3B | H3B | sing | 1.09Å | 1.11Å | |
| O3B | H2 | sing | 0.97Å | 0.95Å | |
| C2B | O2B | sing | 1.43Å | 1.43Å | |
| C2B | C1B | sing | 1.51Å | 1.48Å | |
| C2B | H2B | sing | 1.09Å | 1.12Å | |
| O2B | H1 | sing | 0.97Å | 0.95Å | |
| N1B | C8B | sing | 1.36Å | 1.40Å | Aromatic |
| N1B | C1B | sing | 1.36Å | 1.34Å | Aromatic |
| C8B | C7B | doub | 1.35Å | 1.36Å | Aromatic |
| C8B | H8B | sing | 1.08Å | 1.10Å | |
| C7B | N2B | sing | 1.34Å | 1.37Å | Aromatic |
| C7B | C7 | sing | 1.51Å | 1.50Å | |
| N2B | C1B | doub | 1.30Å | 1.32Å | Aromatic |
| C7 | N1 | sing | 1.47Å | 1.46Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| N1 | C1 | sing | 1.40Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H8 | sing | 1.08Å | 1.10Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H7 | sing | 1.08Å | 1.10Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H6 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H5 | sing | 1.08Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6B | O6B | H6B | 109.0° | 106.8° |
| O6B | C6B | C5B | 109.0° | 109.5° |
| O6B | C6B | H6B1 | 112.4° | 109.4° |
| O6B | C6B | H6B2 | 112.4° | 109.5° |
| C5B | C6B | H6B1 | 112.4° | 109.5° |
| C5B | C6B | H6B2 | 112.4° | 109.5° |
| C6B | C5B | C4B | 113.2° | 109.6° |
| C6B | C5B | N1B | 115.0° | 109.6° |
| C6B | C5B | H5B | 101.5° | 109.6° |
| H6B1 | C6B | H6B2 | 98.1° | 109.5° |
| C4B | C5B | N1B | 105.1° | 108.9° |
| C4B | C5B | H5B | 112.1° | 109.6° |
| C5B | C4B | O4B | 111.2° | 109.5° |
| C5B | C4B | C3B | 112.0° | 109.5° |
| C5B | C4B | H4B | 106.4° | 109.5° |
| N1B | C5B | H5B | 110.1° | 109.6° |
| C5B | N1B | C8B | 122.8° | 127.9° |
| C5B | N1B | C1B | 126.4° | 124.7° |
| O4B | C4B | C3B | 109.1° | 109.4° |
| O4B | C4B | H4B | 109.5° | 109.5° |
| C4B | O4B | H3 | 111.2° | 106.8° |
| C3B | C4B | H4B | 108.6° | 109.5° |
| C4B | C3B | O3B | 110.1° | 109.5° |
| C4B | C3B | C2B | 112.4° | 109.2° |
| C4B | C3B | H3B | 106.5° | 109.5° |
| O3B | C3B | C2B | 107.6° | 109.5° |
| O3B | C3B | H3B | 111.3° | 109.6° |
| C3B | O3B | H2 | 110.1° | 106.8° |
| C2B | C3B | H3B | 109.0° | 109.5° |
| C3B | C2B | O2B | 112.5° | 109.7° |
| C3B | C2B | C1B | 110.6° | 108.2° |
| C3B | C2B | H2B | 106.6° | 109.7° |
| O2B | C2B | C1B | 109.3° | 109.8° |
| O2B | C2B | H2B | 107.9° | 109.7° |
| C2B | O2B | H1 | 112.5° | 106.8° |
| C1B | C2B | H2B | 109.9° | 109.7° |
| C2B | C1B | N1B | 125.2° | 124.0° |
| C2B | C1B | N2B | 126.1° | 127.4° |
| C8B | N1B | C1B | 110.8° | 107.4° |
| N1B | C8B | C7B | 102.3° | 106.7° |
| N1B | C8B | H8B | 129.9° | 126.6° |
| N1B | C1B | N2B | 108.7° | 108.6° |
| C7B | C8B | H8B | 127.8° | 126.6° |
| C8B | C7B | N2B | 111.6° | 108.1° |
| C8B | C7B | C7 | 119.1° | 126.0° |
| N2B | C7B | C7 | 129.4° | 125.9° |
| C7B | N2B | C1B | 106.7° | 109.2° |
| C7B | C7 | N1 | 108.6° | 109.4° |
| C7B | C7 | H71 | 112.5° | 109.5° |
| C7B | C7 | H72 | 112.5° | 109.4° |
| N1 | C7 | H71 | 112.5° | 109.5° |
| N1 | C7 | H72 | 112.5° | 109.5° |
| C7 | N1 | C1 | 119.3° | 120.0° |
| C7 | N1 | HN1 | 108.7° | 120.1° |
| H71 | C7 | H72 | 97.9° | 109.5° |
| C1 | N1 | HN1 | 108.6° | 120.0° |
| N1 | C1 | C6 | 119.8° | 120.1° |
| N1 | C1 | C2 | 119.9° | 120.1° |
| C6 | C1 | C2 | 120.3° | 119.9° |
| C1 | C6 | C5 | 119.9° | 119.9° |
| C1 | C6 | H8 | 120.1° | 120.0° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C1 | C2 | H4 | 120.3° | 120.1° |
| C5 | C6 | H8 | 120.0° | 120.1° |
| C6 | C5 | C4 | 119.5° | 120.1° |
| C6 | C5 | H7 | 120.3° | 119.9° |
| C4 | C5 | H7 | 120.3° | 120.0° |
| C5 | C4 | C3 | 120.8° | 120.2° |
| C5 | C4 | H6 | 119.6° | 119.9° |
| C3 | C4 | H6 | 119.6° | 119.9° |
| C4 | C3 | C2 | 119.6° | 120.0° |
| C4 | C3 | H5 | 120.3° | 120.0° |
| C2 | C3 | H5 | 120.1° | 119.9° |
| C3 | C2 | H4 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6B | C6B | C5B | H6B1 | 125.3° | 119.9° |
| O6B | C6B | C5B | H6B2 | 125.2° | 120.1° |
| O6B | C6B | H6B1 | H6B2 | 118.3° | 120.0° |
| O6B | C6B | C5B | C4B | 69.1° | 175.3° |
| O6B | C6B | C5B | N1B | 51.7° | 65.2° |
| O6B | C6B | C5B | H5B | 170.6° | 55.0° |
| H6B | O6B | C6B | C5B | 180.0° | 180.0° |
| H6B | O6B | C6B | H6B1 | 54.8° | 60.0° |
| H6B | O6B | C6B | H6B2 | 54.7° | 60.0° |
| C5B | C6B | H6B1 | H6B2 | 118.3° | 120.0° |
| C6B | C5B | C4B | N1B | 126.3° | 119.9° |
| C6B | C5B | C4B | H5B | 114.1° | 120.3° |
| C6B | C5B | N1B | H5B | 113.9° | 120.3° |
| C6B | C5B | C4B | O4B | 59.1° | 69.8° |
| C6B | C5B | C4B | C3B | 178.5° | 170.2° |
| C6B | C5B | C4B | H4B | 60.0° | 50.2° |
| C6B | C5B | N1B | C8B | 30.0° | 42.8° |
| C6B | C5B | N1B | C1B | 149.5° | 136.7° |
| H6B1 | C6B | C5B | C4B | 165.6° | 64.7° |
| H6B1 | C6B | C5B | N1B | 73.5° | 54.7° |
| H6B1 | C6B | C5B | H5B | 45.3° | 175.0° |
| H6B2 | C6B | C5B | C4B | 56.1° | 55.3° |
| H6B2 | C6B | C5B | N1B | 177.0° | 174.7° |
| H6B2 | C6B | C5B | H5B | 64.2° | 65.0° |
| C4B | C5B | N1B | H5B | 120.9° | 119.9° |
| C5B | C4B | O4B | C3B | 124.1° | 120.0° |
| C5B | C4B | O4B | H4B | 117.2° | 120.0° |
| C5B | C4B | C3B | H4B | 117.2° | 120.0° |
| C5B | C4B | O4B | H3 | 180.0° | 179.9° |
| C5B | C4B | C3B | O3B | 178.4° | 170.6° |
| C5B | C4B | C3B | C2B | 61.6° | 69.5° |
| C5B | C4B | C3B | H3B | 57.6° | 50.4° |
| C4B | C5B | N1B | C8B | 155.2° | 162.7° |
| C4B | C5B | N1B | C1B | 24.3° | 16.8° |
| N1B | C5B | C4B | O4B | 174.6° | 170.3° |
| N1B | C5B | C4B | C3B | 52.2° | 50.3° |
| N1B | C5B | C4B | H4B | 66.3° | 69.7° |
| C5B | N1B | C1B | C2B | 1.3° | 0.5° |
| C5B | N1B | C8B | C1B | 179.5° | 179.6° |
| C5B | N1B | C8B | C7B | 180.0° | 179.7° |
| C5B | N1B | C8B | H8B | 0.0° | 0.4° |
| C5B | N1B | C1B | N2B | 179.9° | 179.7° |
| H5B | C5B | C4B | O4B | 55.0° | 50.5° |
| H5B | C5B | C4B | C3B | 67.4° | 69.5° |
| H5B | C5B | C4B | H4B | 174.1° | 170.4° |
| H5B | C5B | N1B | C8B | 83.9° | 77.5° |
| H5B | C5B | N1B | C1B | 96.6° | 103.0° |
| O4B | C4B | C3B | H4B | 119.2° | 120.0° |
| O4B | C4B | C3B | O3B | 54.9° | 50.6° |
| O4B | C4B | C3B | C2B | 174.8° | 170.5° |
| O4B | C4B | C3B | H3B | 65.9° | 69.6° |
| C3B | C4B | O4B | H3 | 56.0° | 60.0° |
| C4B | C3B | O3B | C2B | 122.8° | 119.7° |
| C4B | C3B | O3B | H3B | 117.8° | 120.1° |
| C4B | C3B | C2B | H3B | 117.8° | 119.9° |
| C4B | C3B | O3B | H2 | 180.0° | 180.0° |
| C4B | C3B | C2B | O2B | 157.3° | 168.5° |
| C4B | C3B | C2B | C1B | 34.8° | 48.8° |
| C4B | C3B | C2B | H2B | 84.6° | 70.8° |
| H4B | C4B | O4B | H3 | 62.7° | 60.0° |
| H4B | C4B | C3B | O3B | 64.4° | 69.4° |
| H4B | C4B | C3B | C2B | 55.6° | 50.5° |
| H4B | C4B | C3B | H3B | 174.8° | 170.4° |
| O3B | C3B | C2B | H3B | 120.8° | 120.2° |
| O3B | C3B | C2B | O2B | 81.3° | 71.5° |
| O3B | C3B | C2B | C1B | 156.2° | 168.7° |
| O3B | C3B | C2B | H2B | 36.8° | 49.1° |
| C2B | C3B | O3B | H2 | 57.2° | 60.3° |
| C3B | C2B | O2B | C1B | 123.2° | 118.8° |
| C3B | C2B | O2B | H2B | 117.3° | 120.6° |
| C3B | C2B | C1B | H2B | 117.4° | 119.7° |
| C3B | C2B | O2B | H1 | 180.0° | 180.0° |
| C3B | C2B | C1B | N1B | 6.0° | 15.8° |
| C3B | C2B | C1B | N2B | 175.7° | 164.0° |
| H3B | C3B | O3B | H2 | 62.2° | 59.9° |
| H3B | C3B | C2B | O2B | 39.6° | 48.7° |
| H3B | C3B | C2B | C1B | 82.9° | 71.1° |
| H3B | C3B | C2B | H2B | 157.7° | 169.3° |
| O2B | C2B | C1B | H2B | 118.3° | 120.7° |
| O2B | C2B | C1B | N1B | 130.4° | 135.4° |
| O2B | C2B | C1B | N2B | 51.3° | 44.3° |
| C1B | C2B | O2B | H1 | 56.8° | 61.2° |
| C2B | C1B | N1B | C8B | 178.2° | 179.9° |
| C2B | C1B | N1B | N2B | 178.5° | 179.8° |
| C2B | C1B | N2B | C7B | 178.5° | 179.9° |
| H2B | C2B | O2B | H1 | 62.7° | 59.4° |
| H2B | C2B | C1B | N1B | 111.3° | 103.9° |
| H2B | C2B | C1B | N2B | 66.9° | 76.3° |
| N1B | C8B | C7B | H8B | 180.0° | 179.9° |
| N1B | C8B | C7B | N2B | 0.5° | 0.1° |
| N1B | C8B | C7B | C7 | 179.0° | 179.9° |
| C8B | N1B | C1B | N2B | 0.4° | 0.1° |
| C1B | N1B | C8B | C7B | 0.5° | 0.1° |
| C1B | N1B | C8B | H8B | 179.5° | 179.9° |
| N1B | C1B | N2B | C7B | 0.1° | 0.1° |
| C8B | C7B | N2B | C7 | 179.4° | 180.0° |
| C8B | C7B | N2B | C1B | 0.3° | 0.0° |
| C8B | C7B | C7 | N1 | 135.2° | 95.0° |
| C8B | C7B | C7 | H71 | 99.5° | 145.0° |
| C8B | C7B | C7 | H72 | 10.0° | 25.0° |
| H8B | C8B | C7B | N2B | 179.5° | 180.0° |
| H8B | C8B | C7B | C7 | 1.0° | 0.1° |
| N2B | C7B | C7 | N1 | 44.1° | 85.0° |
| N2B | C7B | C7 | H71 | 81.2° | 35.0° |
| N2B | C7B | C7 | H72 | 169.4° | 155.0° |
| C7 | C7B | N2B | C1B | 179.1° | 180.0° |
| C7B | C7 | N1 | H71 | 125.3° | 120.0° |
| C7B | C7 | N1 | H72 | 125.3° | 119.9° |
| C7B | C7 | H71 | H72 | 118.5° | 120.0° |
| C7B | C7 | N1 | C1 | 165.1° | 180.0° |
| C7B | C7 | N1 | HN1 | 39.9° | 0.0° |
| N1 | C7 | H71 | H72 | 118.4° | 120.0° |
| C7 | N1 | C1 | HN1 | 125.2° | 179.9° |
| C7 | N1 | C1 | C6 | 41.7° | 180.0° |
| C7 | N1 | C1 | C2 | 137.9° | 0.3° |
| H71 | C7 | N1 | C1 | 69.6° | 60.0° |
| H71 | C7 | N1 | HN1 | 165.2° | 120.0° |
| H72 | C7 | N1 | C1 | 39.8° | 60.0° |
| H72 | C7 | N1 | HN1 | 85.4° | 119.9° |
| N1 | C1 | C6 | C2 | 179.6° | 179.7° |
| N1 | C1 | C6 | C5 | 179.9° | 180.0° |
| N1 | C1 | C6 | H8 | 0.1° | 0.1° |
| N1 | C1 | C2 | C3 | 179.6° | 179.8° |
| N1 | C1 | C2 | H4 | 0.4° | 0.2° |
| HN1 | N1 | C1 | C6 | 167.0° | 0.1° |
| HN1 | N1 | C1 | C2 | 12.6° | 179.8° |
| C1 | C6 | C5 | H8 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C5 | H7 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.5° |
| C6 | C1 | C2 | H4 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.5° | 0.3° |
| C2 | C1 | C6 | H8 | 179.5° | 179.8° |
| C1 | C2 | C3 | C4 | 0.5° | 0.4° |
| C1 | C2 | C3 | H4 | 180.0° | 179.6° |
| C1 | C2 | C3 | H5 | 179.5° | 179.7° |
| C6 | C5 | C4 | H7 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H6 | 180.0° | 180.0° |
| H8 | C6 | C5 | C4 | 179.5° | 180.0° |
| H8 | C6 | C5 | H7 | 0.5° | 0.0° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.2° |
| C5 | C4 | C3 | H5 | 179.4° | 180.0° |
| H7 | C5 | C4 | C3 | 180.0° | 180.0° |
| H7 | C5 | C4 | H6 | 0.0° | 0.0° |
| C4 | C3 | C2 | H5 | 180.0° | 179.8° |
| C4 | C3 | C2 | H4 | 179.5° | 180.0° |
| H6 | C4 | C3 | C2 | 179.5° | 179.8° |
| H6 | C4 | C3 | H5 | 0.5° | 0.0° |
| H5 | C3 | C2 | H4 | 0.5° | 0.1° |
