7E5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.52Å | |
| C11 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | O4 | doub | 1.21Å | 1.25Å | |
| C12 | O5 | sing | 1.35Å | 1.25Å | |
| C6 | O3 | sing | 1.36Å | 1.38Å | |
| C2 | C1 | sing | 1.54Å | 1.53Å | |
| C2 | O3 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C1 | C4 | sing | 1.54Å | 1.54Å | |
| C3 | N1 | sing | 1.49Å | 1.47Å | |
| O2 | C5 | doub | 1.21Å | 1.25Å | |
| C4 | C5 | sing | 1.51Å | 1.54Å | |
| C4 | N1 | sing | 1.49Å | 1.47Å | |
| C5 | O1 | sing | 1.34Å | 1.25Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| O5 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 120.1° | 120.3° |
| C9 | C10 | C11 | 121.6° | 119.9° |
| C9 | C10 | H6 | 119.2° | 120.0° |
| C10 | C9 | H13 | 119.9° | 119.8° |
| C9 | C8 | C7 | 119.4° | 120.4° |
| C9 | C8 | H5 | 120.3° | 119.8° |
| C8 | C9 | H13 | 120.0° | 119.9° |
| C10 | C11 | C12 | 117.7° | 120.2° |
| C10 | C11 | C6 | 118.4° | 119.6° |
| C11 | C10 | H6 | 119.2° | 120.0° |
| C8 | C7 | C6 | 121.5° | 120.1° |
| C8 | C7 | H4 | 119.3° | 119.9° |
| C7 | C8 | H5 | 120.3° | 119.8° |
| C12 | C11 | C6 | 123.9° | 120.2° |
| C11 | C12 | O4 | 122.5° | 120.0° |
| C11 | C12 | O5 | 119.4° | 120.0° |
| C11 | C6 | C7 | 118.9° | 119.7° |
| C11 | C6 | O3 | 119.2° | 120.1° |
| C7 | C6 | O3 | 121.8° | 120.1° |
| C6 | C7 | H4 | 119.2° | 120.0° |
| O4 | C12 | O5 | 118.1° | 120.0° |
| C12 | O5 | H14 | 109.5° | 117.0° |
| C6 | O3 | C2 | 121.6° | 117.0° |
| C1 | C2 | O3 | 110.6° | 110.4° |
| C1 | C2 | C3 | 101.8° | 105.1° |
| C2 | C1 | C4 | 103.1° | 105.1° |
| C2 | C1 | H8 | 111.0° | 110.4° |
| C2 | C1 | H9 | 111.0° | 110.4° |
| C1 | C2 | H12 | 111.8° | 110.3° |
| O3 | C2 | C3 | 106.4° | 110.3° |
| O3 | C2 | H12 | 113.6° | 110.3° |
| C2 | C3 | N1 | 104.5° | 104.6° |
| C2 | C3 | H10 | 110.7° | 110.4° |
| C2 | C3 | H11 | 110.7° | 110.5° |
| C3 | C2 | H12 | 111.9° | 110.4° |
| C1 | C4 | C5 | 113.3° | 110.4° |
| C1 | C4 | N1 | 106.3° | 104.6° |
| C1 | C4 | H3 | 109.6° | 110.6° |
| C4 | C1 | H8 | 111.0° | 110.4° |
| C4 | C1 | H9 | 111.0° | 110.3° |
| C3 | N1 | C4 | 108.4° | 104.2° |
| C3 | N1 | H1 | 109.8° | 111.0° |
| N1 | C3 | H10 | 110.7° | 110.4° |
| N1 | C3 | H11 | 110.7° | 110.4° |
| O2 | C5 | C4 | 118.8° | 120.0° |
| O2 | C5 | O1 | 122.9° | 120.0° |
| C5 | C4 | N1 | 107.3° | 110.4° |
| C4 | C5 | O1 | 118.4° | 120.0° |
| C5 | C4 | H3 | 109.7° | 110.3° |
| C4 | N1 | H1 | 109.7° | 111.0° |
| N1 | C4 | H3 | 110.6° | 110.4° |
| C5 | O1 | H7 | 109.5° | 117.0° |
| H8 | C1 | H9 | 109.5° | 110.3° |
| H10 | C3 | H11 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H13 | 180.0° | 179.7° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C9 | C10 | C11 | C12 | 179.9° | 179.9° |
| C9 | C10 | C11 | C6 | 0.0° | 0.5° |
| C10 | C9 | C8 | H5 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H4 | 179.9° | 179.9° |
| C8 | C9 | C10 | H6 | 179.9° | 179.8° |
| C10 | C11 | C12 | C6 | 179.9° | 179.4° |
| C10 | C11 | C6 | C7 | 0.0° | 0.5° |
| C10 | C11 | C12 | O4 | 158.2° | 180.0° |
| C10 | C11 | C12 | O5 | 21.5° | 0.1° |
| C10 | C11 | C6 | O3 | 179.9° | 179.7° |
| C11 | C10 | C9 | H13 | 179.8° | 180.0° |
| C8 | C7 | C6 | C11 | 0.0° | 0.2° |
| C8 | C7 | C6 | H4 | 180.0° | 179.8° |
| C8 | C7 | C6 | O3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H13 | 179.8° | 179.7° |
| C12 | C11 | C6 | C7 | 179.9° | 179.9° |
| C11 | C12 | O4 | O5 | 179.7° | 179.9° |
| C12 | C11 | C6 | O3 | 0.0° | 0.3° |
| C12 | C11 | C10 | H6 | 0.2° | 0.1° |
| C11 | C12 | O5 | H14 | 179.7° | 180.0° |
| C11 | C6 | C7 | O3 | 179.9° | 179.8° |
| C6 | C11 | C12 | O4 | 21.7° | 0.6° |
| C6 | C11 | C12 | O5 | 158.6° | 179.5° |
| C11 | C6 | O3 | C2 | 140.3° | 174.8° |
| C11 | C6 | C7 | H4 | 180.0° | 179.6° |
| C6 | C11 | C10 | H6 | 180.0° | 179.5° |
| C7 | C6 | O3 | C2 | 39.6° | 5.4° |
| C6 | C7 | C8 | H5 | 179.8° | 180.0° |
| O4 | C12 | O5 | H14 | 0.0° | 0.1° |
| C6 | O3 | C2 | C1 | 150.8° | 156.1° |
| C6 | O3 | C2 | C3 | 99.5° | 88.2° |
| O3 | C6 | C7 | H4 | 0.0° | 0.1° |
| C6 | O3 | C2 | H12 | 24.1° | 34.0° |
| C1 | C2 | O3 | C3 | 109.8° | 115.7° |
| C1 | C2 | O3 | H12 | 126.7° | 122.1° |
| C1 | C2 | C3 | H12 | 119.5° | 118.9° |
| C2 | C1 | C4 | H8 | 119.0° | 119.0° |
| C2 | C1 | C4 | H9 | 119.0° | 118.9° |
| C1 | C2 | C3 | N1 | 38.9° | 23.8° |
| C2 | C1 | C4 | C5 | 139.5° | 142.7° |
| C2 | C1 | C4 | N1 | 21.9° | 23.9° |
| C2 | C1 | C4 | H3 | 97.7° | 94.9° |
| C2 | C1 | H8 | H9 | 122.9° | 122.2° |
| C1 | C2 | C3 | H10 | 80.3° | 95.0° |
| C1 | C2 | C3 | H11 | 158.1° | 142.6° |
| O3 | C2 | C3 | H12 | 124.6° | 122.2° |
| O3 | C2 | C1 | C4 | 76.0° | 118.9° |
| O3 | C2 | C3 | N1 | 77.0° | 142.8° |
| O3 | C2 | C1 | H8 | 42.9° | 122.2° |
| O3 | C2 | C1 | H9 | 165.0° | 0.0° |
| O3 | C2 | C3 | H10 | 163.8° | 23.9° |
| O3 | C2 | C3 | H11 | 42.2° | 98.4° |
| C3 | C2 | C1 | C4 | 36.7° | 0.1° |
| C2 | C3 | N1 | H10 | 119.2° | 118.8° |
| C2 | C3 | N1 | H11 | 119.2° | 118.9° |
| C2 | C3 | N1 | C4 | 26.0° | 39.5° |
| C2 | C3 | N1 | H1 | 145.9° | 80.1° |
| C3 | C2 | C1 | H8 | 155.7° | 118.9° |
| C3 | C2 | C1 | H9 | 82.3° | 118.9° |
| C2 | C3 | H10 | H11 | 122.3° | 122.5° |
| C1 | C4 | N1 | C3 | 2.4° | 39.5° |
| C1 | C4 | C5 | O2 | 44.7° | 96.6° |
| C1 | C4 | C5 | N1 | 117.0° | 115.1° |
| C1 | C4 | C5 | H3 | 122.8° | 122.5° |
| C1 | C4 | N1 | H3 | 118.9° | 119.0° |
| C1 | C4 | C5 | O1 | 135.4° | 83.4° |
| C1 | C4 | N1 | H1 | 122.3° | 80.0° |
| C4 | C1 | H8 | H9 | 123.0° | 122.1° |
| C4 | C1 | C2 | H12 | 156.3° | 119.0° |
| C3 | N1 | C4 | C5 | 119.1° | 158.3° |
| C3 | N1 | C4 | H1 | 119.9° | 119.6° |
| C3 | N1 | C4 | H3 | 121.3° | 79.4° |
| N1 | C3 | H10 | H11 | 122.3° | 122.4° |
| N1 | C3 | C2 | H12 | 158.4° | 95.1° |
| O2 | C5 | C4 | O1 | 180.0° | 180.0° |
| O2 | C5 | C4 | N1 | 161.7° | 18.6° |
| O2 | C5 | C4 | H3 | 78.2° | 140.9° |
| O2 | C5 | O1 | H7 | 0.0° | 0.0° |
| C5 | C4 | N1 | H3 | 119.6° | 122.3° |
| C5 | C4 | N1 | H1 | 0.8° | 38.7° |
| C4 | C5 | O1 | H7 | 179.9° | 180.0° |
| C5 | C4 | C1 | H8 | 101.5° | 23.7° |
| C5 | C4 | C1 | H9 | 20.5° | 98.4° |
| N1 | C4 | C5 | O1 | 18.4° | 161.5° |
| N1 | C4 | C1 | H8 | 140.9° | 95.0° |
| N1 | C4 | C1 | H9 | 97.1° | 142.8° |
| C4 | N1 | C3 | H10 | 93.2° | 79.3° |
| C4 | N1 | C3 | H11 | 145.2° | 158.4° |
| O1 | C5 | C4 | H3 | 101.8° | 39.1° |
| H1 | N1 | C4 | H3 | 118.8° | 161.0° |
| H1 | N1 | C3 | H10 | 26.7° | 161.1° |
| H1 | N1 | C3 | H11 | 94.9° | 38.7° |
| H3 | C4 | C1 | H8 | 21.3° | 146.1° |
| H3 | C4 | C1 | H9 | 143.4° | 24.0° |
| H4 | C7 | C8 | H5 | 0.2° | 0.1° |
| H5 | C8 | C9 | H13 | 0.2° | 0.3° |
| H6 | C10 | C9 | H13 | 0.2° | 0.0° |
| H8 | C1 | C2 | H12 | 84.7° | 0.1° |
| H9 | C1 | C2 | H12 | 37.3° | 122.1° |
| H10 | C3 | C2 | H12 | 39.2° | 146.1° |
| H11 | C3 | C2 | H12 | 82.4° | 23.7° |
