EQ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C5 | doub | 1.21Å | 1.28Å | |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | sing | 1.47Å | 1.48Å | |
| C5 | O2 | sing | 1.35Å | 1.24Å | |
| C5 | C4 | sing | 1.48Å | 1.52Å | |
| N1 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.47Å | 1.44Å | Aromatic |
| N2 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C5 | O2 | 125.5° | 119.9° |
| O3 | C5 | C4 | 119.0° | 120.0° |
| O1 | C2 | C1 | 121.8° | 120.0° |
| O1 | C2 | C3 | 120.4° | 120.0° |
| C1 | C2 | C3 | 117.8° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | N1 | 115.7° | 119.8° |
| C2 | C3 | C14 | 123.0° | 119.8° |
| O2 | C5 | C4 | 115.1° | 120.0° |
| C5 | O2 | H4 | 109.5° | 117.1° |
| C5 | C4 | N1 | 117.5° | 119.5° |
| C5 | C4 | C6 | 120.6° | 119.5° |
| C3 | N1 | C4 | 120.5° | 122.2° |
| N1 | C3 | C14 | 121.3° | 120.4° |
| N1 | C4 | C6 | 121.9° | 121.0° |
| C3 | C14 | C7 | 118.3° | 118.5° |
| C3 | C14 | N2 | 132.7° | 133.1° |
| C4 | C6 | C7 | 119.2° | 118.9° |
| C4 | C6 | H5 | 120.4° | 120.6° |
| C7 | C14 | N2 | 109.0° | 108.4° |
| C14 | C7 | C6 | 118.7° | 118.9° |
| C14 | C7 | C8 | 106.7° | 106.5° |
| C14 | N2 | C13 | 109.0° | 110.5° |
| C14 | N2 | H10 | 125.5° | 124.7° |
| C6 | C7 | C8 | 134.5° | 134.6° |
| C7 | C6 | H5 | 120.4° | 120.5° |
| C7 | C8 | C13 | 106.2° | 106.2° |
| C7 | C8 | C9 | 134.5° | 133.8° |
| N2 | C13 | C8 | 109.0° | 108.4° |
| N2 | C13 | C12 | 129.0° | 132.3° |
| C13 | N2 | H10 | 125.5° | 124.8° |
| C13 | C8 | C9 | 119.3° | 120.0° |
| C8 | C13 | C12 | 121.9° | 119.4° |
| C8 | C9 | C10 | 118.7° | 119.8° |
| C8 | C9 | H6 | 120.7° | 120.1° |
| C13 | C12 | C11 | 117.3° | 120.0° |
| C13 | C12 | H9 | 121.4° | 120.0° |
| C9 | C10 | C11 | 121.1° | 120.3° |
| C10 | C9 | H6 | 120.6° | 120.1° |
| C9 | C10 | H7 | 119.5° | 119.8° |
| C12 | C11 | C10 | 121.7° | 120.5° |
| C12 | C11 | H8 | 119.1° | 119.8° |
| C11 | C12 | H9 | 121.4° | 119.9° |
| C11 | C10 | H7 | 119.4° | 119.9° |
| C10 | C11 | H8 | 119.2° | 119.7° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C5 | O2 | C4 | 172.7° | 180.0° |
| O3 | C5 | C4 | N1 | 6.0° | 180.0° |
| O3 | C5 | C4 | C6 | 172.1° | 0.0° |
| O3 | C5 | O2 | H4 | 0.0° | 0.0° |
| O1 | C2 | C1 | C3 | 179.3° | 180.0° |
| O1 | C2 | C3 | N1 | 23.8° | 179.7° |
| O1 | C2 | C3 | C14 | 154.8° | 0.0° |
| O1 | C2 | C1 | H1 | 0.0° | 90.0° |
| O1 | C2 | C1 | H2 | 120.0° | 30.0° |
| O1 | C2 | C1 | H3 | 120.0° | 150.0° |
| C1 | C2 | C3 | N1 | 156.9° | 0.3° |
| C1 | C2 | C3 | C14 | 24.5° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C3 | N1 | C14 | 178.6° | 179.8° |
| C2 | C3 | N1 | C4 | 177.4° | 180.0° |
| C2 | C3 | C14 | C7 | 178.4° | 179.8° |
| C2 | C3 | C14 | N2 | 2.0° | 0.7° |
| C3 | C2 | C1 | H1 | 179.3° | 90.0° |
| C3 | C2 | C1 | H2 | 59.2° | 150.0° |
| C3 | C2 | C1 | H3 | 60.7° | 30.0° |
| O2 | C5 | C4 | N1 | 179.2° | 0.0° |
| O2 | C5 | C4 | C6 | 1.2° | 180.0° |
| C5 | C4 | N1 | C3 | 176.2° | 180.0° |
| C5 | C4 | N1 | C6 | 178.0° | 180.0° |
| C5 | C4 | C6 | C7 | 176.7° | 180.0° |
| C4 | C5 | O2 | H4 | 172.7° | 180.0° |
| C5 | C4 | C6 | H5 | 3.3° | 0.1° |
| C3 | N1 | C4 | C6 | 1.8° | 0.0° |
| N1 | C3 | C14 | C7 | 0.1° | 0.5° |
| N1 | C3 | C14 | N2 | 179.5° | 179.6° |
| C4 | N1 | C3 | C14 | 1.2° | 0.2° |
| N1 | C4 | C6 | C7 | 1.2° | 0.0° |
| N1 | C4 | C6 | H5 | 178.8° | 179.9° |
| C3 | C14 | C7 | N2 | 179.7° | 179.3° |
| C3 | C14 | C7 | C6 | 0.5° | 0.5° |
| C3 | C14 | C7 | C8 | 179.8° | 179.7° |
| C3 | C14 | N2 | C13 | 179.9° | 179.6° |
| C3 | C14 | N2 | H10 | 0.0° | 0.7° |
| C4 | C6 | C7 | C14 | 0.1° | 0.2° |
| C4 | C6 | C7 | H5 | 180.0° | 179.9° |
| C4 | C6 | C7 | C8 | 179.6° | 180.0° |
| C14 | C7 | C6 | C8 | 179.7° | 179.8° |
| C7 | C14 | N2 | C13 | 0.5° | 0.4° |
| C14 | C7 | C8 | C13 | 0.2° | 0.3° |
| C14 | C7 | C8 | C9 | 179.6° | 179.8° |
| C14 | C7 | C6 | H5 | 179.9° | 179.8° |
| C7 | C14 | N2 | H10 | 179.6° | 179.9° |
| N2 | C14 | C7 | C6 | 179.9° | 179.8° |
| N2 | C14 | C7 | C8 | 0.1° | 0.4° |
| C14 | N2 | C13 | H10 | 180.0° | 179.7° |
| C14 | N2 | C13 | C8 | 0.6° | 0.2° |
| C14 | N2 | C13 | C12 | 179.9° | 179.7° |
| C6 | C7 | C8 | C13 | 179.4° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C8 | C13 | N2 | 0.5° | 0.0° |
| C7 | C8 | C13 | C9 | 179.4° | 180.0° |
| C7 | C8 | C13 | C12 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 179.4° | 180.0° |
| C8 | C7 | C6 | H5 | 0.4° | 0.1° |
| C7 | C8 | C9 | H6 | 0.6° | 0.1° |
| N2 | C13 | C8 | C12 | 179.4° | 180.0° |
| N2 | C13 | C8 | C9 | 180.0° | 180.0° |
| N2 | C13 | C12 | C11 | 179.6° | 180.0° |
| N2 | C13 | C12 | H9 | 0.4° | 0.0° |
| C13 | C8 | C9 | C10 | 0.2° | 0.0° |
| C8 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C8 | C9 | H6 | 179.8° | 179.9° |
| C8 | C13 | C12 | H9 | 179.7° | 180.0° |
| C8 | C13 | N2 | H10 | 179.4° | 180.0° |
| C9 | C8 | C13 | C12 | 0.7° | 0.0° |
| C8 | C9 | C10 | H6 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C8 | C9 | C10 | H7 | 179.4° | 180.0° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C13 | C12 | C11 | H8 | 179.6° | 180.0° |
| C12 | C13 | N2 | H10 | 0.1° | 0.0° |
| C9 | C10 | C11 | C12 | 1.0° | 0.0° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | H8 | 179.1° | 180.0° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | H7 | 179.0° | 180.0° |
| C11 | C10 | C9 | H6 | 179.4° | 179.9° |
| C10 | C11 | C12 | H9 | 179.5° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H6 | C9 | C10 | H7 | 0.6° | 0.1° |
| H7 | C10 | C11 | H8 | 0.9° | 0.0° |
| H8 | C11 | C12 | H9 | 0.4° | 0.0° |
