89H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.21Å | 1.25Å | |
| N2 | C2 | sing | 1.35Å | 1.37Å | |
| N2 | N1 | doub | 1.23Å | 1.41Å | |
| C2 | C3 | sing | 1.48Å | 1.44Å | |
| N1 | C1 | sing | 1.35Å | 1.37Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C12 | sing | 1.48Å | 1.41Å | |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C4 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | O3 | sing | 1.43Å | 1.46Å | |
| C6 | C7 | sing | 1.53Å | 1.49Å | |
| C5 | O3 | sing | 1.36Å | 1.37Å | |
| C5 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| C8 | C9 | sing | 1.53Å | 1.49Å | |
| C7 | C9 | sing | 1.53Å | 1.49Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N2 | 118.7° | 120.7° |
| O2 | C2 | C3 | 124.0° | 120.7° |
| C2 | N2 | N1 | 121.7° | 124.3° |
| N2 | C2 | C3 | 117.4° | 118.6° |
| N2 | N1 | C1 | 121.5° | 124.5° |
| C2 | C3 | C4 | 121.0° | 123.0° |
| C2 | C3 | C12 | 120.6° | 117.0° |
| N1 | C1 | C12 | 118.2° | 118.7° |
| N1 | C1 | O1 | 119.2° | 120.6° |
| C4 | C3 | C12 | 118.4° | 120.1° |
| C3 | C4 | C5 | 120.6° | 119.3° |
| C3 | C4 | H1 | 119.8° | 120.3° |
| C3 | C12 | C1 | 120.5° | 116.9° |
| C3 | C12 | C11 | 120.2° | 120.2° |
| C12 | C1 | O1 | 122.5° | 120.7° |
| C1 | C12 | C11 | 119.3° | 122.9° |
| C4 | C5 | O3 | 122.6° | 119.8° |
| C4 | C5 | C10 | 120.1° | 120.5° |
| C5 | C4 | H1 | 119.7° | 120.4° |
| C12 | C11 | C10 | 120.9° | 119.4° |
| C12 | C11 | H4 | 119.5° | 120.4° |
| O3 | C6 | C7 | 109.3° | 109.4° |
| C6 | O3 | C5 | 117.0° | 117.0° |
| O3 | C6 | H2 | 109.5° | 109.5° |
| O3 | C6 | H3 | 109.5° | 109.5° |
| C6 | C7 | C8 | 117.0° | 117.5° |
| C6 | C7 | C9 | 118.8° | 117.5° |
| C7 | C6 | H2 | 109.5° | 109.5° |
| C7 | C6 | H3 | 109.5° | 109.4° |
| C6 | C7 | H5 | 116.5° | 115.6° |
| O3 | C5 | C10 | 117.2° | 119.7° |
| C5 | C10 | C11 | 119.9° | 120.6° |
| C5 | C10 | H10 | 120.1° | 119.7° |
| C10 | C11 | H4 | 119.6° | 120.2° |
| C11 | C10 | H10 | 120.1° | 119.7° |
| C7 | C8 | C9 | 60.0° | 60.0° |
| C8 | C7 | C9 | 59.9° | 60.0° |
| C8 | C7 | H5 | 116.4° | 117.5° |
| C7 | C8 | H6 | 120.0° | 117.4° |
| C7 | C8 | H7 | 120.0° | 117.5° |
| C8 | C9 | C7 | 60.1° | 60.0° |
| C9 | C8 | H6 | 120.0° | 117.4° |
| C9 | C8 | H7 | 120.0° | 117.5° |
| C8 | C9 | H8 | 120.0° | 117.4° |
| C8 | C9 | H9 | 120.0° | 117.5° |
| C9 | C7 | H5 | 116.4° | 117.5° |
| C7 | C9 | H8 | 120.0° | 117.5° |
| C7 | C9 | H9 | 120.0° | 117.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 115.6° |
| H8 | C9 | H9 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N2 | C3 | 179.3° | 179.9° |
| O2 | C2 | N2 | N1 | 178.7° | 180.0° |
| O2 | C2 | C3 | C4 | 1.6° | 0.0° |
| O2 | C2 | C3 | C12 | 177.9° | 180.0° |
| C2 | N2 | N1 | C1 | 0.6° | 0.2° |
| N2 | C2 | C3 | C4 | 179.1° | 179.9° |
| N2 | C2 | C3 | C12 | 1.3° | 0.0° |
| N1 | N2 | C2 | C3 | 0.6° | 0.1° |
| N2 | N1 | C1 | C12 | 1.2° | 0.5° |
| N2 | N1 | C1 | O1 | 179.2° | 180.0° |
| C2 | C3 | C4 | C12 | 179.6° | 180.0° |
| C2 | C3 | C12 | C1 | 2.0° | 0.2° |
| C2 | C3 | C4 | C5 | 179.7° | 180.0° |
| C2 | C3 | C12 | C11 | 178.7° | 179.5° |
| C2 | C3 | C4 | H1 | 0.3° | 0.3° |
| N1 | C1 | C12 | C3 | 1.9° | 0.5° |
| N1 | C1 | C12 | O1 | 179.6° | 179.5° |
| N1 | C1 | C12 | C11 | 178.8° | 179.7° |
| C4 | C3 | C12 | C1 | 178.5° | 179.8° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C12 | C11 | 0.9° | 0.5° |
| C3 | C4 | C5 | O3 | 179.8° | 179.8° |
| C3 | C4 | C5 | C10 | 1.1° | 0.3° |
| C3 | C12 | C1 | C11 | 179.4° | 179.2° |
| C3 | C12 | C1 | O1 | 178.5° | 180.0° |
| C12 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C12 | C11 | C10 | 1.0° | 0.8° |
| C12 | C3 | C4 | H1 | 179.9° | 179.7° |
| C3 | C12 | C11 | H4 | 179.0° | 179.7° |
| C1 | C12 | C11 | C10 | 178.4° | 180.0° |
| C1 | C12 | C11 | H4 | 1.7° | 0.5° |
| O1 | C1 | C12 | C11 | 0.9° | 0.8° |
| C4 | C5 | O3 | C6 | 24.4° | 180.0° |
| C4 | C5 | O3 | C10 | 179.2° | 179.9° |
| C4 | C5 | C10 | C11 | 1.0° | 0.1° |
| C4 | C5 | C10 | H10 | 179.0° | 180.0° |
| C12 | C11 | C10 | C5 | 0.1° | 0.5° |
| C12 | C11 | C10 | H4 | 180.0° | 179.5° |
| C12 | C11 | C10 | H10 | 180.0° | 179.5° |
| O3 | C6 | C7 | H2 | 120.0° | 120.0° |
| O3 | C6 | C7 | H3 | 119.9° | 120.0° |
| C6 | O3 | C5 | C10 | 156.4° | 0.0° |
| O3 | C6 | C7 | C8 | 149.9° | 116.4° |
| O3 | C6 | C7 | C9 | 81.2° | 175.0° |
| O3 | C6 | H2 | H3 | 120.1° | 120.1° |
| O3 | C6 | C7 | H5 | 66.0° | 29.3° |
| C7 | C6 | O3 | C5 | 149.6° | 180.0° |
| C6 | C7 | C8 | C9 | 109.2° | 107.5° |
| C6 | C7 | C8 | H5 | 144.2° | 145.0° |
| C6 | C7 | C9 | H5 | 147.1° | 145.1° |
| C7 | C6 | H2 | H3 | 120.1° | 120.0° |
| C6 | C7 | C8 | H6 | 0.2° | 0.1° |
| C6 | C7 | C8 | H7 | 141.3° | 145.0° |
| C6 | C7 | C9 | H8 | 3.3° | 145.1° |
| C6 | C7 | C9 | H9 | 144.3° | 0.0° |
| O3 | C5 | C10 | C11 | 179.8° | 180.0° |
| O3 | C5 | C4 | H1 | 0.3° | 0.0° |
| C5 | O3 | C6 | H2 | 90.4° | 60.1° |
| C5 | O3 | C6 | H3 | 29.6° | 60.1° |
| O3 | C5 | C10 | H10 | 0.2° | 0.0° |
| C5 | C10 | C11 | H10 | 180.0° | 180.0° |
| C10 | C5 | C4 | H1 | 178.9° | 180.0° |
| C5 | C10 | C11 | H4 | 179.9° | 180.0° |
| C7 | C8 | C9 | H6 | 109.5° | 107.5° |
| C7 | C8 | C9 | H7 | 109.5° | 107.5° |
| C8 | C7 | C9 | H5 | 106.6° | 107.5° |
| C8 | C7 | C6 | H2 | 29.9° | 3.6° |
| C8 | C7 | C6 | H3 | 90.2° | 123.7° |
| C7 | C8 | H6 | H7 | 144.7° | 145.8° |
| C7 | C8 | C9 | H8 | 109.5° | 107.5° |
| C7 | C8 | C9 | H9 | 109.5° | 107.5° |
| C9 | C8 | H6 | H7 | 144.7° | 145.7° |
| C8 | C9 | H8 | H9 | 144.7° | 145.7° |
| C9 | C7 | C6 | H2 | 38.8° | 65.0° |
| C9 | C7 | C6 | H3 | 158.9° | 55.1° |
| C7 | C9 | H8 | H9 | 144.7° | 145.7° |
| H2 | C6 | C7 | H5 | 174.1° | 149.3° |
| H3 | C6 | C7 | H5 | 54.0° | 90.7° |
| H4 | C11 | C10 | H10 | 0.1° | 0.0° |
| H5 | C7 | C8 | H6 | 143.9° | 145.1° |
| H5 | C7 | C8 | H7 | 2.9° | 0.0° |
| H5 | C7 | C9 | H8 | 143.9° | 0.0° |
| H5 | C7 | C9 | H9 | 2.9° | 145.0° |
| H6 | C8 | C9 | H8 | 0.0° | 145.1° |
| H6 | C8 | C9 | H9 | 141.0° | 0.0° |
| H7 | C8 | C9 | H8 | 141.0° | 0.0° |
| H7 | C8 | C9 | H9 | 0.1° | 145.0° |
