204
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13A | sing | 1.09Å | 1.12Å | |
| C2 | O3 | sing | 1.45Å | 1.42Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| O3 | C4 | sing | 1.35Å | 1.36Å | |
| C4 | O5 | doub | 1.22Å | 1.23Å | |
| C4 | C6 | sing | 1.47Å | 1.49Å | |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | N8 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| N8 | C9 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | N10 | sing | 1.38Å | 1.40Å | |
| C9 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| N10 | H101 | sing | 0.97Å | 1.02Å | |
| N10 | H102 | sing | 0.97Å | 1.02Å | |
| N11 | C12 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | O13 | sing | 1.35Å | 1.37Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 108.5° | 109.5° |
| C2 | C1 | H12 | 112.6° | 109.4° |
| C2 | C1 | H13A | 112.6° | 109.5° |
| C1 | C2 | O3 | 108.5° | 109.5° |
| C1 | C2 | H21 | 112.6° | 109.5° |
| C1 | C2 | H22 | 112.6° | 109.4° |
| H11 | C1 | H12 | 112.6° | 109.5° |
| H11 | C1 | H13A | 112.6° | 109.5° |
| H12 | C1 | H13A | 97.8° | 109.4° |
| O3 | C2 | H21 | 112.6° | 109.5° |
| O3 | C2 | H22 | 112.6° | 109.4° |
| C2 | O3 | C4 | 120.2° | 120.0° |
| H21 | C2 | H22 | 97.8° | 109.5° |
| O3 | C4 | O5 | 120.9° | 120.0° |
| O3 | C4 | C6 | 118.7° | 120.0° |
| O5 | C4 | C6 | 120.5° | 120.0° |
| C4 | C6 | C7 | 120.8° | 120.9° |
| C4 | C6 | C12 | 122.8° | 120.9° |
| C7 | C6 | C12 | 116.4° | 118.2° |
| C6 | C7 | N8 | 121.0° | 119.0° |
| C6 | C7 | H7 | 121.3° | 120.5° |
| C6 | C12 | N11 | 119.6° | 118.9° |
| C6 | C12 | O13 | 120.8° | 120.6° |
| N8 | C7 | H7 | 117.7° | 120.4° |
| C7 | N8 | C9 | 121.0° | 121.1° |
| N8 | C9 | N10 | 119.7° | 119.0° |
| N8 | C9 | N11 | 120.1° | 122.0° |
| N10 | C9 | N11 | 120.1° | 119.0° |
| C9 | N10 | H101 | 119.7° | 120.0° |
| C9 | N10 | H102 | 108.5° | 120.0° |
| C9 | N11 | C12 | 121.9° | 120.8° |
| H101 | N10 | H102 | 108.6° | 119.9° |
| N11 | C12 | O13 | 119.6° | 120.5° |
| C12 | O13 | H13 | 120.8° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 125.3° | 119.9° |
| C2 | C1 | H11 | H13A | 125.2° | 120.1° |
| C2 | C1 | H12 | H13A | 118.5° | 120.0° |
| C1 | C2 | O3 | H21 | 125.3° | 120.1° |
| C1 | C2 | O3 | H22 | 125.3° | 119.9° |
| C1 | C2 | H21 | H22 | 118.5° | 120.0° |
| C1 | C2 | O3 | C4 | 179.1° | 180.0° |
| H11 | C1 | H12 | H13A | 118.5° | 120.0° |
| H11 | C1 | C2 | O3 | 180.0° | 179.9° |
| H11 | C1 | C2 | H21 | 54.7° | 60.0° |
| H11 | C1 | C2 | H22 | 54.7° | 60.1° |
| H12 | C1 | C2 | O3 | 54.7° | 60.1° |
| H12 | C1 | C2 | H21 | 70.6° | 60.0° |
| H12 | C1 | C2 | H22 | 180.0° | 179.9° |
| H13A | C1 | C2 | O3 | 54.7° | 59.9° |
| H13A | C1 | C2 | H21 | 179.9° | 179.9° |
| H13A | C1 | C2 | H22 | 70.5° | 60.0° |
| O3 | C2 | H21 | H22 | 118.5° | 119.9° |
| C2 | O3 | C4 | O5 | 0.6° | 0.1° |
| C2 | O3 | C4 | C6 | 179.3° | 180.0° |
| H21 | C2 | O3 | C4 | 55.6° | 59.9° |
| H22 | C2 | O3 | C4 | 53.9° | 60.2° |
| O3 | C4 | O5 | C6 | 179.9° | 179.9° |
| O3 | C4 | C6 | C7 | 0.6° | 0.0° |
| O3 | C4 | C6 | C12 | 179.0° | 179.7° |
| O5 | C4 | C6 | C7 | 179.6° | 180.0° |
| O5 | C4 | C6 | C12 | 0.9° | 0.3° |
| C4 | C6 | C7 | C12 | 179.6° | 179.7° |
| C4 | C6 | C7 | N8 | 179.8° | 179.9° |
| C4 | C6 | C7 | H7 | 0.2° | 0.0° |
| C4 | C6 | C12 | N11 | 179.3° | 179.8° |
| C4 | C6 | C12 | O13 | 0.3° | 0.4° |
| C6 | C7 | N8 | H7 | 180.0° | 179.9° |
| C6 | C7 | N8 | C9 | 0.4° | 0.0° |
| C7 | C6 | C12 | N11 | 0.3° | 0.5° |
| C7 | C6 | C12 | O13 | 179.9° | 179.9° |
| C12 | C6 | C7 | N8 | 0.2° | 0.2° |
| C12 | C6 | C7 | H7 | 179.8° | 179.7° |
| C6 | C12 | N11 | C9 | 0.7° | 0.6° |
| C6 | C12 | N11 | O13 | 179.6° | 179.4° |
| C6 | C12 | O13 | H13 | 179.9° | 90.5° |
| C7 | N8 | C9 | N10 | 179.7° | 179.9° |
| C7 | N8 | C9 | N11 | 0.0° | 0.0° |
| H7 | C7 | N8 | C9 | 179.6° | 180.0° |
| N8 | C9 | N10 | N11 | 179.7° | 179.9° |
| N8 | C9 | N10 | H101 | 180.0° | 0.1° |
| N8 | C9 | N10 | H102 | 54.7° | 180.0° |
| N8 | C9 | N11 | C12 | 0.5° | 0.4° |
| C9 | N10 | H101 | H102 | 125.3° | 179.8° |
| N10 | C9 | N11 | C12 | 179.8° | 179.7° |
| N11 | C9 | N10 | H101 | 0.3° | 180.0° |
| N11 | C9 | N10 | H102 | 125.6° | 0.1° |
| C9 | N11 | C12 | O13 | 179.8° | 180.0° |
| N11 | C12 | O13 | H13 | 0.4° | 90.1° |
