AOO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.41Å | Aromatic |
| O21 | C2 | sing | 1.35Å | 1.38Å | |
| C2 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | N7 | sing | 1.38Å | 1.42Å | |
| C4 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N5 | doub | 1.33Å | 1.30Å | Aromatic |
| C6 | N11 | sing | 1.38Å | 1.42Å | |
| N7 | C8 | sing | 1.46Å | 1.43Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C10 | C8 | sing | 1.53Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.49Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| N11 | C12 | sing | 1.47Å | 1.43Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C22 | O21 | sing | 1.43Å | 1.38Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 119.4° | 120.0° |
| N1 | C2 | O21 | 119.2° | 120.0° |
| N1 | C2 | N3 | 120.8° | 120.1° |
| N1 | C6 | N5 | 119.9° | 120.0° |
| N1 | C6 | N11 | 124.4° | 120.0° |
| O21 | C2 | N3 | 120.0° | 119.9° |
| C2 | O21 | C22 | 119.6° | 117.0° |
| C2 | N3 | C4 | 118.6° | 120.0° |
| N3 | C4 | N7 | 126.0° | 120.0° |
| N3 | C4 | N5 | 120.6° | 120.0° |
| N7 | C4 | N5 | 113.4° | 120.1° |
| C4 | N7 | C8 | 147.8° | 120.0° |
| C4 | N7 | HN7 | 98.2° | 120.0° |
| C4 | N5 | C6 | 120.7° | 120.0° |
| N5 | C6 | N11 | 115.7° | 120.0° |
| C6 | N11 | C12 | 152.2° | 120.0° |
| C6 | N11 | HN11 | 97.1° | 120.0° |
| C8 | N7 | HN7 | 98.2° | 120.0° |
| N7 | C8 | C10 | 110.6° | 109.5° |
| N7 | C8 | C9 | 117.0° | 109.4° |
| N7 | C8 | H8 | 105.7° | 109.5° |
| C10 | C8 | C9 | 115.9° | 109.5° |
| C10 | C8 | H8 | 107.2° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H10A | 109.4° | 109.4° |
| C8 | C10 | H10B | 109.5° | 109.5° |
| C9 | C8 | H8 | 98.8° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H9A | 109.4° | 109.5° |
| C8 | C9 | H9B | 109.4° | 109.4° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.4° |
| H9A | C9 | H9B | 109.5° | 109.4° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.4° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| C12 | N11 | HN11 | 97.0° | 120.0° |
| N11 | C12 | C13 | 112.6° | 109.5° |
| N11 | C12 | H12 | 108.5° | 109.4° |
| N11 | C12 | H12A | 108.5° | 109.5° |
| C13 | C12 | H12 | 108.4° | 109.5° |
| C13 | C12 | H12A | 108.5° | 109.6° |
| C12 | C13 | H13 | 109.5° | 109.4° |
| C12 | C13 | H13A | 109.4° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| H12 | C12 | H12A | 110.4° | 109.4° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| O21 | C22 | H22 | 109.5° | 109.5° |
| O21 | C22 | H22A | 109.5° | 109.5° |
| O21 | C22 | H22B | 109.5° | 109.5° |
| H22 | C22 | H22A | 109.4° | 109.5° |
| H22 | C22 | H22B | 109.5° | 109.5° |
| H22A | C22 | H22B | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | O21 | N3 | 179.2° | 179.9° |
| N1 | C2 | N3 | C4 | 0.6° | 0.1° |
| C2 | N1 | C6 | N5 | 0.6° | 0.0° |
| C2 | N1 | C6 | N11 | 178.9° | 180.0° |
| N1 | C2 | O21 | C22 | 1.6° | 0.0° |
| C6 | N1 | C2 | O21 | 179.6° | 180.0° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| N1 | C6 | N5 | C4 | 1.3° | 0.0° |
| N1 | C6 | N5 | N11 | 178.4° | 180.0° |
| N1 | C6 | N11 | C12 | 155.4° | 0.1° |
| N1 | C6 | N11 | HN11 | 84.6° | 180.0° |
| O21 | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | O21 | C22 | H22 | 180.0° | 60.0° |
| C2 | O21 | C22 | H22A | 60.0° | 60.1° |
| C2 | O21 | C22 | H22B | 60.0° | 180.0° |
| C2 | N3 | C4 | N7 | 177.4° | 180.0° |
| C2 | N3 | C4 | N5 | 0.1° | 0.1° |
| N3 | C2 | O21 | C22 | 179.2° | 179.9° |
| N3 | C4 | N7 | N5 | 177.4° | 179.9° |
| N3 | C4 | N5 | C6 | 1.0° | 0.0° |
| N3 | C4 | N7 | C8 | 164.4° | 0.1° |
| N3 | C4 | N7 | HN7 | 44.4° | 180.0° |
| N7 | C4 | N5 | C6 | 178.6° | 179.9° |
| C4 | N7 | C8 | HN7 | 120.0° | 179.9° |
| C4 | N7 | C8 | C10 | 62.2° | 155.0° |
| C4 | N7 | C8 | C9 | 162.3° | 85.0° |
| C4 | N7 | C8 | H8 | 53.6° | 35.0° |
| C4 | N5 | C6 | N11 | 179.7° | 180.0° |
| N5 | C4 | N7 | C8 | 13.0° | 180.0° |
| N5 | C4 | N7 | HN7 | 133.0° | 0.1° |
| N5 | C6 | N11 | C12 | 23.0° | 179.9° |
| N5 | C6 | N11 | HN11 | 97.0° | 0.0° |
| C6 | N11 | C12 | HN11 | 120.0° | 179.9° |
| C6 | N11 | C12 | C13 | 25.6° | 180.0° |
| C6 | N11 | C12 | H12 | 94.4° | 60.0° |
| C6 | N11 | C12 | H12A | 145.6° | 59.9° |
| N7 | C8 | C10 | C9 | 136.1° | 120.0° |
| N7 | C8 | C10 | H8 | 114.8° | 120.0° |
| N7 | C8 | C9 | H8 | 112.7° | 120.0° |
| N7 | C8 | C9 | H9 | 180.0° | 60.1° |
| N7 | C8 | C9 | H9A | 60.0° | 60.0° |
| N7 | C8 | C9 | H9B | 60.0° | 180.0° |
| N7 | C8 | C10 | H10 | 180.0° | 60.0° |
| N7 | C8 | C10 | H10A | 60.0° | 180.0° |
| N7 | C8 | C10 | H10B | 60.0° | 60.0° |
| HN7 | N7 | C8 | C10 | 57.8° | 25.0° |
| HN7 | N7 | C8 | C9 | 77.7° | 94.9° |
| HN7 | N7 | C8 | H8 | 173.5° | 145.1° |
| C10 | C8 | C9 | H8 | 114.1° | 120.0° |
| C10 | C8 | C9 | H9 | 46.8° | 180.0° |
| C10 | C8 | C9 | H9A | 73.2° | 59.9° |
| C10 | C8 | C9 | H9B | 166.8° | 60.1° |
| C8 | C10 | H10 | H10A | 120.0° | 119.9° |
| C8 | C10 | H10 | H10B | 120.0° | 120.0° |
| C8 | C10 | H10A | H10B | 120.0° | 120.0° |
| C8 | C9 | H9 | H9A | 120.0° | 120.1° |
| C8 | C9 | H9 | H9B | 120.0° | 119.9° |
| C8 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | C8 | C10 | H10 | 43.9° | 180.0° |
| C9 | C8 | C10 | H10A | 163.9° | 60.1° |
| C9 | C8 | C10 | H10B | 76.1° | 59.9° |
| H8 | C8 | C9 | H9 | 67.3° | 59.9° |
| H8 | C8 | C9 | H9A | 172.7° | 180.0° |
| H8 | C8 | C9 | H9B | 52.7° | 60.0° |
| H8 | C8 | C10 | H10 | 65.3° | 60.0° |
| H8 | C8 | C10 | H10A | 54.8° | 60.0° |
| H8 | C8 | C10 | H10B | 174.8° | 179.9° |
| H9 | C9 | H9A | H9B | 120.0° | 119.9° |
| H10 | C10 | H10A | H10B | 120.0° | 120.1° |
| N11 | C12 | C13 | H12 | 120.0° | 119.9° |
| N11 | C12 | C13 | H12A | 120.0° | 120.0° |
| N11 | C12 | H12 | H12A | 118.7° | 119.9° |
| N11 | C12 | C13 | H13 | 180.0° | 60.1° |
| N11 | C12 | C13 | H13A | 60.0° | 60.0° |
| N11 | C12 | C13 | H13B | 60.0° | 180.0° |
| HN11 | N11 | C12 | C13 | 145.6° | 0.1° |
| HN11 | N11 | C12 | H12 | 25.6° | 120.1° |
| HN11 | N11 | C12 | H12A | 94.4° | 120.0° |
| C13 | C12 | H12 | H12A | 118.7° | 120.1° |
| C12 | C13 | H13 | H13A | 120.0° | 120.1° |
| C12 | C13 | H13 | H13B | 120.0° | 119.9° |
| C12 | C13 | H13A | H13B | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 60.0° | 180.0° |
| H12 | C12 | C13 | H13A | 180.0° | 59.9° |
| H12 | C12 | C13 | H13B | 60.0° | 60.1° |
| H12A | C12 | C13 | H13 | 60.0° | 59.9° |
| H12A | C12 | C13 | H13A | 60.0° | 180.0° |
| H12A | C12 | C13 | H13B | 180.0° | 60.0° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
| O21 | C22 | H22 | H22A | 120.0° | 120.1° |
| O21 | C22 | H22 | H22B | 120.0° | 120.0° |
| O21 | C22 | H22A | H22B | 120.0° | 120.0° |
| H22 | C22 | H22A | H22B | 120.0° | 119.9° |
