A2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | O7 | sing | 1.36Å | 1.40Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| O7 | C8 | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C22 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | N15 | sing | 1.40Å | 1.45Å | |
| C22 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | N21 | sing | 1.32Å | 1.32Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.35Å | 1.46Å | |
| N21 | C20 | doub | 1.33Å | 1.32Å | Aromatic |
| C24 | C26 | sing | 1.51Å | 1.53Å | |
| C24 | N25 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | O17 | doub | 1.21Å | 1.19Å | |
| C16 | C18 | sing | 1.51Å | 1.53Å | |
| C20 | N25 | sing | 1.33Å | 1.33Å | Aromatic |
| C20 | S19 | sing | 1.76Å | 1.82Å | |
| C18 | S19 | sing | 1.81Å | 1.82Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C1 | H011 | sing | 1.08Å | 1.08Å | |
| C2 | H021 | sing | 1.08Å | 1.08Å | |
| C3 | H031 | sing | 1.08Å | 1.08Å | |
| C5 | H051 | sing | 1.08Å | 1.08Å | |
| C6 | H061 | sing | 1.08Å | 1.08Å | |
| C8 | H082 | sing | 1.09Å | 1.10Å | |
| C8 | H081 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 119.9° | 120.1° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C3 | C2 | H021 | 120.0° | 120.0° |
| C2 | C3 | H031 | 119.8° | 120.0° |
| C2 | C1 | C6 | 120.1° | 120.1° |
| C2 | C1 | H011 | 119.9° | 120.0° |
| C1 | C2 | H021 | 120.1° | 119.9° |
| C3 | C4 | O7 | 118.1° | 120.1° |
| C3 | C4 | C5 | 119.6° | 119.9° |
| C4 | C3 | H031 | 119.8° | 120.0° |
| C1 | C6 | C5 | 120.1° | 120.0° |
| C6 | C1 | H011 | 120.0° | 119.9° |
| C1 | C6 | H061 | 120.0° | 120.0° |
| O7 | C4 | C5 | 122.3° | 120.1° |
| C4 | O7 | C8 | 118.8° | 117.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H051 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C11 | C10 | C9 | 119.7° | 120.1° |
| C10 | C11 | H111 | 120.0° | 120.0° |
| C11 | C10 | H101 | 120.2° | 119.9° |
| C11 | C12 | C13 | 120.3° | 119.9° |
| C12 | C11 | H111 | 120.0° | 120.0° |
| C11 | C12 | H121 | 119.8° | 120.0° |
| C10 | C9 | C8 | 121.0° | 120.0° |
| C10 | C9 | C14 | 120.2° | 120.1° |
| C9 | C10 | H101 | 120.1° | 119.9° |
| O7 | C8 | C9 | 108.5° | 109.5° |
| O7 | C8 | H082 | 109.7° | 109.5° |
| O7 | C8 | H081 | 109.7° | 109.5° |
| C6 | C5 | H051 | 120.0° | 120.0° |
| C5 | C6 | H061 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.7° | 119.9° |
| C12 | C13 | N15 | 117.5° | 120.0° |
| C13 | C12 | H121 | 119.9° | 120.0° |
| C8 | C9 | C14 | 118.8° | 120.0° |
| C9 | C8 | H082 | 109.7° | 109.5° |
| C9 | C8 | H081 | 109.7° | 109.5° |
| C9 | C14 | C13 | 120.0° | 119.9° |
| C9 | C14 | H141 | 120.0° | 120.1° |
| C27 | C22 | C23 | 122.1° | 120.5° |
| C27 | C22 | N21 | 119.9° | 120.3° |
| C22 | C27 | H273 | 109.5° | 109.5° |
| C22 | C27 | H271 | 109.5° | 109.5° |
| C22 | C27 | H272 | 109.5° | 109.4° |
| C14 | C13 | N15 | 122.9° | 120.1° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| C13 | N15 | C16 | 124.5° | 120.0° |
| C13 | N15 | H151 | 117.8° | 120.0° |
| C23 | C22 | N21 | 118.0° | 119.2° |
| C22 | C23 | C24 | 119.3° | 118.6° |
| C22 | C23 | H231 | 120.3° | 120.7° |
| C22 | N21 | C20 | 121.4° | 120.7° |
| C23 | C24 | C26 | 119.6° | 120.4° |
| C23 | C24 | N25 | 119.4° | 119.2° |
| C24 | C23 | H231 | 120.3° | 120.7° |
| N15 | C16 | O17 | 122.7° | 120.0° |
| N15 | C16 | C18 | 117.7° | 120.0° |
| C16 | N15 | H151 | 117.7° | 119.9° |
| N21 | C20 | N25 | 122.6° | 121.6° |
| N21 | C20 | S19 | 117.4° | 119.2° |
| C26 | C24 | N25 | 120.9° | 120.4° |
| C24 | C26 | H261 | 109.5° | 109.4° |
| C24 | C26 | H263 | 109.5° | 109.5° |
| C24 | C26 | H262 | 109.5° | 109.4° |
| C24 | N25 | C20 | 119.2° | 120.7° |
| O17 | C16 | C18 | 119.6° | 120.0° |
| C16 | C18 | S19 | 111.3° | 109.5° |
| C16 | C18 | H182 | 109.0° | 109.5° |
| C16 | C18 | H181 | 109.0° | 109.5° |
| N25 | C20 | S19 | 119.9° | 119.2° |
| C20 | S19 | C18 | 111.0° | 100.0° |
| S19 | C18 | H182 | 109.1° | 109.5° |
| S19 | C18 | H181 | 109.1° | 109.5° |
| H082 | C8 | H081 | 109.5° | 109.4° |
| H182 | C18 | H181 | 109.4° | 109.4° |
| H261 | C26 | H263 | 109.5° | 109.4° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H263 | C26 | H262 | 109.5° | 109.5° |
| H273 | C27 | H271 | 109.5° | 109.5° |
| H273 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H021 | 180.0° | 179.9° |
| C2 | C3 | C4 | H031 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C2 | C3 | C4 | O7 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | H011 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | H011 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H031 | 179.8° | 180.0° |
| C2 | C1 | C6 | H061 | 179.9° | 179.7° |
| C3 | C4 | O7 | C5 | 179.7° | 180.0° |
| C3 | C4 | O7 | C8 | 158.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | H021 | 179.9° | 180.0° |
| C3 | C4 | C5 | H051 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H061 | 180.0° | 179.8° |
| C6 | C1 | C2 | H021 | 180.0° | 179.9° |
| C1 | C6 | C5 | H051 | 179.8° | 180.0° |
| O7 | C4 | C5 | C6 | 179.7° | 180.0° |
| C4 | O7 | C8 | C9 | 86.7° | 180.0° |
| O7 | C4 | C3 | H031 | 0.2° | 0.0° |
| O7 | C4 | C5 | H051 | 0.3° | 0.0° |
| C4 | O7 | C8 | H082 | 153.4° | 60.0° |
| C4 | O7 | C8 | H081 | 33.1° | 60.0° |
| C5 | C4 | O7 | C8 | 21.5° | 0.0° |
| C4 | C5 | C6 | H051 | 180.0° | 180.0° |
| C5 | C4 | C3 | H031 | 179.9° | 180.0° |
| C4 | C5 | C6 | H061 | 179.9° | 179.7° |
| C10 | C11 | C12 | H111 | 180.0° | 179.7° |
| C11 | C10 | C9 | H101 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | C10 | C9 | C8 | 179.4° | 180.0° |
| C11 | C10 | C9 | C14 | 0.2° | 0.0° |
| C10 | C11 | C12 | H121 | 179.4° | 180.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C11 | C12 | C13 | N15 | 179.9° | 180.0° |
| C12 | C11 | C10 | H101 | 179.6° | 180.0° |
| C10 | C9 | C8 | O7 | 13.7° | 90.0° |
| C10 | C9 | C8 | C14 | 179.6° | 180.0° |
| C10 | C9 | C14 | C13 | 0.1° | 0.0° |
| C9 | C10 | C11 | H111 | 179.5° | 179.7° |
| C10 | C9 | C14 | H141 | 179.9° | 180.0° |
| C10 | C9 | C8 | H082 | 106.2° | 150.0° |
| C10 | C9 | C8 | H081 | 133.5° | 30.0° |
| O7 | C8 | C9 | H082 | 119.9° | 120.0° |
| O7 | C8 | C9 | H081 | 119.8° | 120.0° |
| O7 | C8 | C9 | C14 | 166.7° | 90.0° |
| O7 | C8 | H082 | H081 | 120.4° | 120.0° |
| C5 | C6 | C1 | H011 | 179.9° | 179.7° |
| C12 | C13 | C14 | C9 | 0.3° | 0.0° |
| C12 | C13 | C14 | N15 | 179.5° | 179.9° |
| C12 | C13 | N15 | C16 | 174.8° | 35.1° |
| C13 | C12 | C11 | H111 | 179.4° | 179.7° |
| C12 | C13 | C14 | H141 | 179.7° | 180.0° |
| C12 | C13 | N15 | H151 | 5.2° | 144.9° |
| C8 | C9 | C14 | C13 | 179.5° | 180.0° |
| C8 | C9 | C14 | H141 | 0.5° | 0.0° |
| C9 | C8 | H082 | H081 | 120.4° | 120.0° |
| C8 | C9 | C10 | H101 | 0.6° | 0.0° |
| C9 | C14 | C13 | H141 | 180.0° | 180.0° |
| C9 | C14 | C13 | N15 | 179.8° | 180.0° |
| C14 | C9 | C8 | H082 | 73.4° | 30.0° |
| C14 | C9 | C8 | H081 | 46.9° | 150.0° |
| C14 | C9 | C10 | H101 | 179.8° | 180.0° |
| C27 | C22 | C23 | N21 | 179.9° | 179.7° |
| C27 | C22 | C23 | C24 | 179.7° | 179.7° |
| C27 | C22 | N21 | C20 | 179.6° | 179.7° |
| C27 | C22 | C23 | H231 | 0.3° | 0.3° |
| C22 | C27 | H273 | H271 | 120.0° | 120.1° |
| C22 | C27 | H273 | H272 | 120.0° | 120.0° |
| C22 | C27 | H271 | H272 | 120.0° | 120.0° |
| C14 | C13 | N15 | C16 | 5.7° | 144.9° |
| C14 | C13 | N15 | H151 | 174.3° | 35.1° |
| C14 | C13 | C12 | H121 | 179.5° | 180.0° |
| C13 | N15 | C16 | H151 | 180.0° | 180.0° |
| C13 | N15 | C16 | O17 | 1.0° | 4.6° |
| C13 | N15 | C16 | C18 | 179.6° | 175.4° |
| N15 | C13 | C14 | H141 | 0.2° | 0.0° |
| N15 | C13 | C12 | H121 | 0.1° | 0.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C23 | C22 | N21 | C20 | 0.3° | 0.0° |
| C22 | C23 | C24 | C26 | 179.7° | 180.0° |
| C22 | C23 | C24 | N25 | 0.1° | 0.0° |
| C23 | C22 | C27 | H273 | 179.9° | 90.0° |
| C23 | C22 | C27 | H271 | 60.1° | 150.0° |
| C23 | C22 | C27 | H272 | 59.9° | 30.0° |
| N21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | N21 | C20 | N25 | 0.1° | 0.0° |
| C22 | N21 | C20 | S19 | 179.7° | 180.0° |
| N21 | C22 | C23 | H231 | 179.8° | 180.0° |
| N21 | C22 | C27 | H273 | 0.0° | 90.3° |
| N21 | C22 | C27 | H271 | 120.0° | 29.8° |
| N21 | C22 | C27 | H272 | 120.0° | 149.7° |
| C23 | C24 | C26 | N25 | 179.5° | 180.0° |
| C23 | C24 | N25 | C20 | 0.3° | 0.0° |
| C23 | C24 | C26 | H261 | 179.5° | 90.0° |
| C23 | C24 | C26 | H263 | 59.5° | 150.0° |
| C23 | C24 | C26 | H262 | 60.5° | 30.0° |
| N15 | C16 | O17 | C18 | 178.6° | 180.0° |
| N15 | C16 | C18 | S19 | 77.5° | 180.0° |
| N15 | C16 | C18 | H182 | 42.8° | 60.0° |
| N15 | C16 | C18 | H181 | 162.2° | 60.0° |
| N21 | C20 | N25 | C24 | 0.3° | 0.0° |
| N21 | C20 | N25 | S19 | 179.7° | 180.0° |
| N21 | C20 | S19 | C18 | 21.9° | 0.0° |
| C26 | C24 | N25 | C20 | 179.9° | 180.0° |
| C26 | C24 | C23 | H231 | 0.3° | 0.0° |
| C24 | C26 | H261 | H263 | 120.0° | 120.0° |
| C24 | C26 | H261 | H262 | 120.0° | 120.0° |
| C24 | C26 | H263 | H262 | 120.0° | 120.0° |
| C24 | N25 | C20 | S19 | 180.0° | 180.0° |
| N25 | C24 | C23 | H231 | 179.9° | 180.0° |
| N25 | C24 | C26 | H261 | 0.0° | 90.0° |
| N25 | C24 | C26 | H263 | 120.0° | 30.0° |
| N25 | C24 | C26 | H262 | 120.0° | 150.0° |
| O17 | C16 | C18 | S19 | 103.8° | 0.0° |
| O17 | C16 | N15 | H151 | 179.0° | 175.3° |
| O17 | C16 | C18 | H182 | 135.9° | 120.0° |
| O17 | C16 | C18 | H181 | 16.5° | 120.0° |
| C16 | C18 | S19 | C20 | 82.9° | 180.0° |
| C16 | C18 | S19 | H182 | 120.3° | 120.0° |
| C16 | C18 | S19 | H181 | 120.2° | 120.0° |
| C18 | C16 | N15 | H151 | 0.4° | 4.6° |
| C16 | C18 | H182 | H181 | 119.1° | 120.0° |
| N25 | C20 | S19 | C18 | 158.4° | 180.0° |
| C20 | S19 | C18 | H182 | 37.4° | 60.0° |
| C20 | S19 | C18 | H181 | 156.8° | 60.0° |
| S19 | C18 | H182 | H181 | 119.2° | 120.0° |
| H111 | C11 | C10 | H101 | 0.5° | 0.3° |
| H111 | C11 | C12 | H121 | 0.6° | 0.3° |
| H011 | C1 | C2 | H021 | 0.0° | 0.3° |
| H011 | C1 | C6 | H061 | 0.1° | 0.1° |
| H021 | C2 | C3 | H031 | 0.1° | 0.1° |
| H051 | C5 | C6 | H061 | 0.1° | 0.2° |
| H261 | C26 | H263 | H262 | 120.0° | 120.1° |
| H273 | C27 | H271 | H272 | 119.9° | 120.0° |
