707
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| N1 | C4 | sing | 1.35Å | 1.37Å | |
| O2 | C4 | doub | 1.22Å | 1.25Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.48Å | 1.41Å | |
| C11 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C10 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | BR | sing | 1.89Å | 1.99Å | |
| C8 | O3 | sing | 1.36Å | 1.38Å | |
| O3 | C9 | sing | 1.43Å | 1.44Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | O4 | sing | 1.34Å | 1.26Å | |
| O4 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C3 | C2 | 110.7° | 109.4° |
| C3 | N1 | C4 | 119.5° | 119.9° |
| N1 | C3 | H4 | 109.2° | 109.5° |
| N1 | C3 | H5 | 109.2° | 109.5° |
| C3 | N1 | H6 | 120.2° | 120.0° |
| C3 | C2 | C1 | 109.9° | 109.4° |
| C3 | C2 | H2 | 109.4° | 109.4° |
| C3 | C2 | H3 | 109.3° | 109.5° |
| C2 | C3 | H4 | 109.1° | 109.4° |
| C2 | C3 | H5 | 109.2° | 109.5° |
| N1 | C4 | O2 | 121.0° | 120.0° |
| N1 | C4 | C5 | 119.7° | 120.0° |
| C4 | N1 | H6 | 120.2° | 120.0° |
| O2 | C4 | C5 | 119.0° | 120.0° |
| C2 | C1 | O1 | 124.1° | 120.0° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C2 | C1 | O4 | 110.5° | 120.0° |
| C4 | C5 | C11 | 126.3° | 120.1° |
| C4 | C5 | C6 | 115.4° | 120.1° |
| C5 | C11 | C10 | 120.8° | 119.9° |
| C11 | C5 | C6 | 118.2° | 119.8° |
| C5 | C11 | H12 | 119.6° | 120.0° |
| C11 | C10 | C8 | 119.9° | 120.1° |
| C11 | C10 | H11 | 120.1° | 120.0° |
| C10 | C11 | H12 | 119.6° | 120.1° |
| C5 | C6 | C7 | 122.2° | 119.9° |
| C5 | C6 | H7 | 118.9° | 120.1° |
| O1 | C1 | O4 | 107.5° | 119.9° |
| C10 | C8 | C7 | 119.3° | 120.2° |
| C10 | C8 | O3 | 123.2° | 119.9° |
| C8 | C10 | H11 | 120.0° | 119.9° |
| C6 | C7 | C8 | 119.5° | 120.0° |
| C6 | C7 | BR | 111.7° | 120.0° |
| C7 | C6 | H7 | 118.9° | 120.0° |
| C8 | C7 | BR | 128.8° | 120.0° |
| C7 | C8 | O3 | 117.5° | 119.9° |
| C8 | O3 | C9 | 120.5° | 117.0° |
| O3 | C9 | H8 | 109.5° | 109.5° |
| O3 | C9 | H9 | 109.4° | 109.5° |
| O3 | C9 | H10 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H8 | C9 | H10 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.4° | 109.5° |
| C1 | O4 | H1 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | C2 | H4 | 120.2° | 120.0° |
| N1 | C3 | C2 | H5 | 120.2° | 120.0° |
| C3 | N1 | C4 | H6 | 180.0° | 179.9° |
| C3 | N1 | C4 | O2 | 1.4° | 0.1° |
| N1 | C3 | C2 | C1 | 75.2° | 180.0° |
| C3 | N1 | C4 | C5 | 175.2° | 180.0° |
| N1 | C3 | C2 | H2 | 44.9° | 60.0° |
| N1 | C3 | C2 | H3 | 164.7° | 60.0° |
| N1 | C3 | H4 | H5 | 119.4° | 120.1° |
| C2 | C3 | N1 | C4 | 73.4° | 180.0° |
| C3 | C2 | C1 | H2 | 120.1° | 119.9° |
| C3 | C2 | C1 | H3 | 120.0° | 120.0° |
| C3 | C2 | C1 | O1 | 37.0° | 0.0° |
| C3 | C2 | H2 | H3 | 119.8° | 120.0° |
| C2 | C3 | H4 | H5 | 119.4° | 120.0° |
| C2 | C3 | N1 | H6 | 106.6° | 0.0° |
| C3 | C2 | C1 | O4 | 166.8° | 179.7° |
| N1 | C4 | O2 | C5 | 173.8° | 179.9° |
| N1 | C4 | C5 | C11 | 14.0° | 0.2° |
| N1 | C4 | C5 | C6 | 169.8° | 180.0° |
| C4 | N1 | C3 | H4 | 46.7° | 60.0° |
| C4 | N1 | C3 | H5 | 166.4° | 60.1° |
| O2 | C4 | C5 | C11 | 159.8° | 179.7° |
| O2 | C4 | C5 | C6 | 16.4° | 0.0° |
| O2 | C4 | N1 | H6 | 178.6° | 180.0° |
| C2 | C1 | O1 | O4 | 131.0° | 179.7° |
| C1 | C2 | H2 | H3 | 119.8° | 120.1° |
| C1 | C2 | C3 | H4 | 164.6° | 60.0° |
| C1 | C2 | C3 | H5 | 45.0° | 60.0° |
| C2 | C1 | O4 | H1 | 138.1° | 179.7° |
| C4 | C5 | C11 | C6 | 176.1° | 179.7° |
| C4 | C5 | C11 | C10 | 178.1° | 179.8° |
| C4 | C5 | C6 | C7 | 177.9° | 180.0° |
| C5 | C4 | N1 | H6 | 4.8° | 0.1° |
| C4 | C5 | C6 | H7 | 2.1° | 0.0° |
| C4 | C5 | C11 | H12 | 1.9° | 0.1° |
| C5 | C11 | C10 | H12 | 180.0° | 179.8° |
| C5 | C11 | C10 | C8 | 0.7° | 0.5° |
| C11 | C5 | C6 | C7 | 1.4° | 0.3° |
| C11 | C5 | C6 | H7 | 178.6° | 179.8° |
| C5 | C11 | C10 | H11 | 179.3° | 179.8° |
| C10 | C11 | C5 | C6 | 2.0° | 0.5° |
| C11 | C10 | C8 | H11 | 180.0° | 179.8° |
| C11 | C10 | C8 | C7 | 1.1° | 0.2° |
| C11 | C10 | C8 | O3 | 179.0° | 179.8° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C5 | C6 | C7 | BR | 179.6° | 180.0° |
| C6 | C5 | C11 | H12 | 178.1° | 179.6° |
| O1 | C1 | C2 | H2 | 83.1° | 119.9° |
| O1 | C1 | C2 | H3 | 157.1° | 120.0° |
| O1 | C1 | O4 | H1 | 0.0° | 0.0° |
| C10 | C8 | C7 | C6 | 1.6° | 0.0° |
| C10 | C8 | C7 | O3 | 178.1° | 180.0° |
| C10 | C8 | C7 | BR | 179.3° | 180.0° |
| C10 | C8 | O3 | C9 | 31.1° | 0.0° |
| C8 | C10 | C11 | H12 | 179.3° | 179.7° |
| C6 | C7 | C8 | BR | 179.1° | 180.0° |
| C6 | C7 | C8 | O3 | 179.7° | 180.0° |
| C7 | C8 | O3 | C9 | 150.9° | 180.0° |
| C8 | C7 | C6 | H7 | 179.6° | 180.0° |
| C7 | C8 | C10 | H11 | 178.9° | 180.0° |
| BR | C7 | C8 | O3 | 1.2° | 0.0° |
| BR | C7 | C6 | H7 | 0.4° | 0.0° |
| C8 | O3 | C9 | H8 | 180.0° | 180.0° |
| C8 | O3 | C9 | H9 | 60.0° | 60.0° |
| C8 | O3 | C9 | H10 | 60.0° | 60.0° |
| O3 | C8 | C10 | H11 | 1.0° | 0.0° |
| O3 | C9 | H8 | H9 | 120.0° | 120.0° |
| O3 | C9 | H8 | H10 | 120.0° | 120.0° |
| O3 | C9 | H9 | H10 | 120.0° | 119.9° |
| H2 | C2 | C3 | H4 | 75.3° | 180.0° |
| H2 | C2 | C3 | H5 | 165.0° | 60.0° |
| H2 | C2 | C1 | O4 | 46.8° | 59.8° |
| H3 | C2 | C3 | H4 | 44.5° | 60.0° |
| H3 | C2 | C3 | H5 | 75.1° | 180.0° |
| H3 | C2 | C1 | O4 | 73.1° | 60.3° |
| H4 | C3 | N1 | H6 | 133.3° | 119.9° |
| H5 | C3 | N1 | H6 | 13.6° | 120.0° |
| H8 | C9 | H9 | H10 | 120.0° | 120.0° |
| H11 | C10 | C11 | H12 | 0.7° | 0.1° |
