GAS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.39Å | |
| C7 | N7 | sing | 1.46Å | 1.46Å | |
| C7 | C1A | sing | 1.51Å | 1.40Å | |
| C7 | H7 | sing | 1.09Å | 1.12Å | |
| N7 | C8 | sing | 1.38Å | 1.33Å | |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C1A | C2A | doub | 1.38Å | 1.39Å | Aromatic |
| C1A | C6A | sing | 1.38Å | 1.39Å | Aromatic |
| C2A | C3A | sing | 1.38Å | 1.39Å | Aromatic |
| C2A | H2A | sing | 1.08Å | 1.10Å | |
| C3A | C4A | doub | 1.38Å | 1.38Å | Aromatic |
| C3A | H3A | sing | 1.08Å | 1.10Å | |
| C4A | C5A | sing | 1.38Å | 1.38Å | Aromatic |
| C4A | H4A | sing | 1.08Å | 1.10Å | |
| C5A | C6A | doub | 1.38Å | 1.39Å | Aromatic |
| C5A | H5A | sing | 1.08Å | 1.10Å | |
| C6A | H6A | sing | 1.08Å | 1.10Å | |
| C8 | N8 | doub | 1.30Å | 1.34Å | |
| C8 | N11 | sing | 1.38Å | 1.39Å | |
| N8 | C9 | sing | 1.46Å | 1.45Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | O1 | doub | 1.21Å | 1.25Å | |
| C10 | O2 | sing | 1.34Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N11 | C1B | sing | 1.39Å | 1.51Å | |
| N11 | HN1 | sing | 0.97Å | 1.02Å | |
| C1B | C2B | sing | 1.39Å | 1.39Å | Aromatic |
| C1B | C6B | doub | 1.39Å | 1.39Å | Aromatic |
| C2B | C3B | doub | 1.38Å | 1.38Å | Aromatic |
| C2B | H2B | sing | 1.08Å | 1.10Å | |
| C3B | C4B | sing | 1.40Å | 1.39Å | Aromatic |
| C3B | H3B | sing | 1.08Å | 1.10Å | |
| C4B | C7B | sing | 1.43Å | 1.51Å | |
| C4B | C5B | doub | 1.40Å | 1.38Å | Aromatic |
| C7B | N7B | trip | 1.14Å | 1.16Å | |
| C5B | C6B | sing | 1.38Å | 1.37Å | Aromatic |
| C5B | H5B | sing | 1.08Å | 1.10Å | |
| C6B | H6B | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.8° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.1° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | C5 | 119.6° | 120.0° |
| C1 | C6 | C7 | 120.1° | 120.0° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.1° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C6 | C7 | N7 | 116.5° | 109.4° |
| C6 | C7 | C1A | 115.4° | 109.5° |
| C6 | C7 | H7 | 103.0° | 109.4° |
| N7 | C7 | C1A | 118.1° | 109.5° |
| N7 | C7 | H7 | 98.6° | 109.5° |
| C7 | N7 | C8 | 122.2° | 119.9° |
| C7 | N7 | HN7 | 107.6° | 120.1° |
| C1A | C7 | H7 | 100.5° | 109.5° |
| C7 | C1A | C2A | 119.7° | 120.0° |
| C7 | C1A | C6A | 121.0° | 120.0° |
| C8 | N7 | HN7 | 107.7° | 120.0° |
| N7 | C8 | N8 | 117.9° | 120.0° |
| N7 | C8 | N11 | 121.5° | 120.0° |
| C2A | C1A | C6A | 119.1° | 120.0° |
| C1A | C2A | C3A | 120.4° | 120.0° |
| C1A | C2A | H2A | 119.9° | 120.0° |
| C1A | C6A | C5A | 120.2° | 120.0° |
| C1A | C6A | H6A | 119.8° | 120.1° |
| C3A | C2A | H2A | 119.7° | 120.0° |
| C2A | C3A | C4A | 120.3° | 120.0° |
| C2A | C3A | H3A | 119.9° | 120.0° |
| C4A | C3A | H3A | 119.7° | 120.0° |
| C3A | C4A | C5A | 119.7° | 120.0° |
| C3A | C4A | H4A | 120.2° | 120.0° |
| C5A | C4A | H4A | 120.0° | 120.0° |
| C4A | C5A | C6A | 120.2° | 120.0° |
| C4A | C5A | H5A | 119.5° | 120.0° |
| C6A | C5A | H5A | 120.2° | 120.0° |
| C5A | C6A | H6A | 119.9° | 120.0° |
| N8 | C8 | N11 | 120.2° | 120.0° |
| C8 | N8 | C9 | 124.5° | 120.0° |
| C8 | N11 | C1B | 139.4° | 120.0° |
| C8 | N11 | HN1 | 102.1° | 120.0° |
| N8 | C9 | C10 | 119.6° | 109.6° |
| N8 | C9 | H91 | 108.6° | 109.5° |
| N8 | C9 | H92 | 108.6° | 109.5° |
| C10 | C9 | H91 | 108.6° | 109.5° |
| C10 | C9 | H92 | 108.6° | 109.4° |
| C9 | C10 | O1 | 117.7° | 119.9° |
| C9 | C10 | O2 | 118.1° | 120.0° |
| H91 | C9 | H92 | 101.5° | 109.4° |
| O1 | C10 | O2 | 122.3° | 120.0° |
| C10 | O2 | HO2 | 118.1° | 120.0° |
| C1B | N11 | HN1 | 102.1° | 120.0° |
| N11 | C1B | C2B | 119.7° | 120.0° |
| N11 | C1B | C6B | 119.1° | 119.9° |
| C2B | C1B | C6B | 120.9° | 120.1° |
| C1B | C2B | C3B | 119.1° | 120.1° |
| C1B | C2B | H2B | 120.8° | 119.9° |
| C1B | C6B | C5B | 119.6° | 120.1° |
| C1B | C6B | H6B | 120.6° | 120.0° |
| C3B | C2B | H2B | 120.1° | 119.9° |
| C2B | C3B | C4B | 119.8° | 119.9° |
| C2B | C3B | H3B | 119.7° | 120.0° |
| C4B | C3B | H3B | 120.4° | 120.1° |
| C3B | C4B | C7B | 119.9° | 120.0° |
| C3B | C4B | C5B | 120.8° | 119.9° |
| C7B | C4B | C5B | 119.3° | 120.1° |
| C4B | C7B | N7B | 179.4° | 180.0° |
| C4B | C5B | C6B | 119.7° | 119.9° |
| C4B | C5B | H5B | 120.3° | 120.0° |
| C6B | C5B | H5B | 120.0° | 120.0° |
| C5B | C6B | H6B | 119.8° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | H3 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.4° | 0.3° |
| C2 | C1 | C6 | C7 | 174.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.4° | 0.5° |
| C1 | C6 | C5 | C7 | 174.5° | 179.7° |
| C1 | C6 | C5 | H5 | 179.6° | 179.9° |
| C1 | C6 | C7 | N7 | 91.0° | 39.2° |
| C1 | C6 | C7 | C1A | 124.1° | 80.7° |
| C1 | C6 | C7 | H7 | 15.6° | 159.2° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C6 | C5 | 179.6° | 179.8° |
| H1 | C1 | C6 | C7 | 5.9° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.4° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.7° | 179.9° |
| H3 | C3 | C4 | H4 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| C4 | C5 | C6 | C7 | 174.1° | 179.8° |
| H4 | C4 | C5 | C6 | 179.9° | 179.7° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| C5 | C6 | C7 | N7 | 83.5° | 141.1° |
| C5 | C6 | C7 | C1A | 61.4° | 99.0° |
| C5 | C6 | C7 | H7 | 169.9° | 21.1° |
| H5 | C5 | C6 | C7 | 5.9° | 0.2° |
| C6 | C7 | N7 | C1A | 144.0° | 119.9° |
| C6 | C7 | N7 | H7 | 109.2° | 119.9° |
| C6 | C7 | C1A | H7 | 109.9° | 120.0° |
| C6 | C7 | N7 | C8 | 86.9° | 150.0° |
| C6 | C7 | N7 | HN7 | 38.3° | 30.0° |
| C6 | C7 | C1A | C2A | 130.7° | 105.3° |
| C6 | C7 | C1A | C6A | 43.6° | 74.5° |
| N7 | C7 | C1A | H7 | 105.7° | 120.1° |
| C7 | N7 | C8 | HN7 | 125.2° | 180.0° |
| N7 | C7 | C1A | C2A | 13.6° | 134.8° |
| N7 | C7 | C1A | C6A | 172.0° | 45.4° |
| C7 | N7 | C8 | N8 | 70.1° | 1.2° |
| C7 | N7 | C8 | N11 | 117.2° | 178.8° |
| C1A | C7 | N7 | C8 | 129.1° | 90.1° |
| C1A | C7 | N7 | HN7 | 105.7° | 90.0° |
| C7 | C1A | C2A | C6A | 174.5° | 179.8° |
| C7 | C1A | C2A | C3A | 173.4° | 180.0° |
| C7 | C1A | C2A | H2A | 6.6° | 0.1° |
| C7 | C1A | C6A | C5A | 173.4° | 179.8° |
| C7 | C1A | C6A | H6A | 6.6° | 0.2° |
| H7 | C7 | N7 | C8 | 22.3° | 30.0° |
| H7 | C7 | N7 | HN7 | 147.5° | 149.9° |
| H7 | C7 | C1A | C2A | 119.3° | 14.7° |
| H7 | C7 | C1A | C6A | 66.3° | 165.5° |
| N7 | C8 | N8 | N11 | 172.8° | 180.0° |
| N7 | C8 | N8 | C9 | 88.7° | 175.5° |
| N7 | C8 | N11 | C1B | 5.8° | 52.7° |
| N7 | C8 | N11 | HN1 | 131.0° | 127.3° |
| HN7 | N7 | C8 | N8 | 164.7° | 178.8° |
| HN7 | N7 | C8 | N11 | 8.0° | 1.2° |
| C1A | C2A | C3A | H2A | 180.0° | 179.9° |
| C1A | C2A | C3A | C4A | 0.3° | 0.0° |
| C1A | C2A | C3A | H3A | 179.7° | 180.0° |
| C2A | C1A | C6A | C5A | 1.0° | 0.4° |
| C2A | C1A | C6A | H6A | 179.0° | 180.0° |
| C6A | C1A | C2A | C3A | 1.0° | 0.2° |
| C6A | C1A | C2A | H2A | 179.0° | 179.7° |
| C1A | C6A | C5A | C4A | 0.3° | 0.4° |
| C1A | C6A | C5A | H6A | 180.0° | 179.6° |
| C1A | C6A | C5A | H5A | 179.7° | 179.8° |
| C2A | C3A | C4A | H3A | 180.0° | 179.9° |
| C2A | C3A | C4A | C5A | 0.4° | 0.1° |
| C2A | C3A | C4A | H4A | 179.5° | 180.0° |
| H2A | C2A | C3A | C4A | 179.7° | 180.0° |
| H2A | C2A | C3A | H3A | 0.3° | 0.1° |
| C3A | C4A | C5A | H4A | 180.0° | 180.0° |
| C3A | C4A | C5A | C6A | 0.4° | 0.2° |
| C3A | C4A | C5A | H5A | 179.6° | 180.0° |
| H3A | C3A | C4A | C5A | 179.6° | 180.0° |
| H3A | C3A | C4A | H4A | 0.4° | 0.0° |
| C4A | C5A | C6A | H5A | 180.0° | 179.8° |
| C4A | C5A | C6A | H6A | 179.7° | 180.0° |
| H4A | C4A | C5A | C6A | 179.5° | 179.8° |
| H4A | C4A | C5A | H5A | 0.4° | 0.0° |
| H5A | C5A | C6A | H6A | 0.3° | 0.2° |
| C8 | N8 | C9 | C10 | 70.6° | 114.8° |
| C8 | N8 | C9 | H91 | 54.6° | 5.2° |
| C8 | N8 | C9 | H92 | 164.1° | 125.2° |
| N8 | C8 | N11 | C1B | 166.8° | 127.3° |
| N8 | C8 | N11 | HN1 | 41.5° | 52.7° |
| N11 | C8 | N8 | C9 | 98.5° | 4.5° |
| C8 | N11 | C1B | HN1 | 125.3° | 180.0° |
| C8 | N11 | C1B | C2B | 91.4° | 172.2° |
| C8 | N11 | C1B | C6B | 94.9° | 8.1° |
| N8 | C9 | C10 | H91 | 125.2° | 120.0° |
| N8 | C9 | C10 | H92 | 125.3° | 120.1° |
| N8 | C9 | H91 | H92 | 114.3° | 120.0° |
| N8 | C9 | C10 | O1 | 82.4° | 0.1° |
| N8 | C9 | C10 | O2 | 112.7° | 180.0° |
| C10 | C9 | H91 | H92 | 114.3° | 119.9° |
| C9 | C10 | O1 | O2 | 164.2° | 179.9° |
| C9 | C10 | O2 | HO2 | 180.0° | 179.9° |
| H91 | C9 | C10 | O1 | 152.4° | 120.1° |
| H91 | C9 | C10 | O2 | 12.5° | 60.0° |
| H92 | C9 | C10 | O1 | 42.9° | 120.0° |
| H92 | C9 | C10 | O2 | 122.0° | 59.9° |
| O1 | C10 | O2 | HO2 | 15.8° | 0.0° |
| N11 | C1B | C2B | C6B | 173.6° | 179.7° |
| N11 | C1B | C2B | C3B | 173.0° | 180.0° |
| N11 | C1B | C2B | H2B | 7.0° | 0.0° |
| N11 | C1B | C6B | C5B | 173.0° | 179.7° |
| N11 | C1B | C6B | H6B | 7.0° | 0.3° |
| HN1 | N11 | C1B | C2B | 143.3° | 7.8° |
| HN1 | N11 | C1B | C6B | 30.4° | 171.9° |
| C1B | C2B | C3B | H2B | 179.9° | 180.0° |
| C1B | C2B | C3B | C4B | 0.3° | 0.0° |
| C1B | C2B | C3B | H3B | 179.7° | 179.9° |
| C2B | C1B | C6B | C5B | 0.6° | 0.6° |
| C2B | C1B | C6B | H6B | 179.4° | 180.0° |
| C6B | C1B | C2B | C3B | 0.6° | 0.2° |
| C6B | C1B | C2B | H2B | 179.5° | 179.7° |
| C1B | C6B | C5B | C4B | 0.3° | 0.6° |
| C1B | C6B | C5B | H6B | 180.0° | 179.4° |
| C1B | C6B | C5B | H5B | 179.7° | 179.8° |
| C2B | C3B | C4B | H3B | 180.0° | 179.9° |
| C2B | C3B | C4B | C7B | 179.4° | 180.0° |
| C2B | C3B | C4B | C5B | 0.1° | 0.0° |
| H2B | C2B | C3B | C4B | 179.8° | 180.0° |
| H2B | C2B | C3B | H3B | 0.2° | 0.1° |
| C3B | C4B | C7B | C5B | 179.4° | 179.9° |
| C3B | C4B | C7B | N7B | 145.7° | 22.9° |
| C3B | C4B | C5B | C6B | 0.0° | 0.3° |
| C3B | C4B | C5B | H5B | 180.0° | 180.0° |
| H3B | C3B | C4B | C7B | 0.6° | 0.0° |
| H3B | C3B | C4B | C5B | 180.0° | 179.9° |
| C7B | C4B | C5B | C6B | 179.4° | 179.7° |
| C7B | C4B | C5B | H5B | 0.6° | 0.1° |
| C5B | C4B | C7B | N7B | 35.0° | 157.2° |
| C4B | C5B | C6B | H5B | 180.0° | 179.6° |
| C4B | C5B | C6B | H6B | 179.7° | 180.0° |
| H5B | C5B | C6B | H6B | 0.3° | 0.3° |
