DOY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | S4 | sing | 1.76Å | 1.75Å | |
| C3 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| S4 | C5 | sing | 1.82Å | 1.80Å | |
| C5 | C6 | sing | 1.51Å | 1.55Å | |
| C5 | C12 | sing | 1.54Å | 1.50Å | |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.50Å | 1.37Å | |
| C13 | O14 | doub | 1.21Å | 1.21Å | |
| C13 | N15 | sing | 1.34Å | 1.31Å | |
| N15 | C16 | sing | 1.47Å | 1.46Å | |
| N15 | C20 | sing | 1.40Å | 1.37Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | O18 | sing | 1.34Å | 1.34Å | |
| C17 | O19 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| O18 | HO18 | sing | 0.97Å | 0.95Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C22 | 118.6° | 120.3° |
| C1 | C2 | C3 | 120.8° | 119.6° |
| C2 | C1 | H1 | 120.7° | 119.9° |
| C1 | C2 | H2 | 119.6° | 120.2° |
| C1 | C22 | C21 | 119.4° | 120.3° |
| C22 | C1 | H1 | 120.7° | 119.9° |
| C1 | C22 | H22 | 120.3° | 119.8° |
| C2 | C3 | S4 | 116.1° | 120.5° |
| C2 | C3 | C20 | 121.1° | 120.1° |
| C3 | C2 | H2 | 119.6° | 120.2° |
| S4 | C3 | C20 | 122.8° | 119.4° |
| C3 | S4 | C5 | 99.0° | 102.5° |
| C3 | C20 | N15 | 121.8° | 119.5° |
| C3 | C20 | C21 | 117.4° | 120.0° |
| S4 | C5 | C6 | 112.2° | 109.9° |
| S4 | C5 | C12 | 107.1° | 107.5° |
| S4 | C5 | H5 | 114.4° | 109.8° |
| C6 | C5 | C12 | 120.9° | 109.9° |
| C5 | C6 | C7 | 119.3° | 120.0° |
| C5 | C6 | C11 | 121.3° | 120.0° |
| C6 | C5 | H5 | 97.9° | 109.9° |
| C5 | C12 | C13 | 106.7° | 110.5° |
| C12 | C5 | H5 | 104.1° | 109.9° |
| C5 | C12 | H12 | 110.4° | 109.3° |
| C5 | C12 | H12A | 110.4° | 109.3° |
| C7 | C6 | C11 | 119.4° | 120.0° |
| C6 | C7 | C8 | 121.2° | 120.0° |
| C6 | C7 | H7 | 119.4° | 120.0° |
| C6 | C11 | C10 | 119.4° | 120.0° |
| C6 | C11 | H11 | 120.3° | 120.0° |
| C7 | C8 | C9 | 119.6° | 120.0° |
| C8 | C7 | H7 | 119.4° | 120.0° |
| C7 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | C10 | 119.3° | 120.0° |
| C9 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | H9 | 120.3° | 120.0° |
| C9 | C10 | C11 | 121.0° | 120.0° |
| C10 | C9 | H9 | 120.4° | 120.0° |
| C9 | C10 | H10 | 119.5° | 120.0° |
| C11 | C10 | H10 | 119.5° | 120.0° |
| C10 | C11 | H11 | 120.3° | 120.0° |
| C12 | C13 | O14 | 125.5° | 119.5° |
| C12 | C13 | N15 | 110.3° | 121.1° |
| C13 | C12 | H12 | 110.4° | 109.2° |
| C13 | C12 | H12A | 110.4° | 109.2° |
| O14 | C13 | N15 | 123.4° | 119.5° |
| C13 | N15 | C16 | 118.0° | 120.0° |
| C13 | N15 | C20 | 118.7° | 119.9° |
| C16 | N15 | C20 | 121.7° | 120.1° |
| N15 | C16 | C17 | 115.4° | 109.5° |
| N15 | C16 | H16 | 107.6° | 109.5° |
| N15 | C16 | H16A | 107.6° | 109.5° |
| N15 | C20 | C21 | 120.7° | 120.5° |
| C16 | C17 | O18 | 114.9° | 120.0° |
| C16 | C17 | O19 | 124.1° | 120.0° |
| C17 | C16 | H16 | 107.5° | 109.5° |
| C17 | C16 | H16A | 107.5° | 109.5° |
| O18 | C17 | O19 | 120.9° | 120.0° |
| C17 | O18 | HO18 | 109.5° | 117.0° |
| C20 | C21 | C22 | 122.6° | 119.7° |
| C20 | C21 | H21 | 118.7° | 120.2° |
| C22 | C21 | H21 | 118.7° | 120.1° |
| C21 | C22 | H22 | 120.3° | 119.9° |
| H12 | C12 | H12A | 108.5° | 109.2° |
| H16 | C16 | H16A | 111.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C22 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | S4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C20 | 0.1° | 0.2° |
| C2 | C1 | C22 | C21 | 0.3° | 0.2° |
| C2 | C1 | C22 | H22 | 179.7° | 179.9° |
| C22 | C1 | C2 | C3 | 0.3° | 0.1° |
| C1 | C22 | C21 | C20 | 0.2° | 0.0° |
| C1 | C22 | C21 | H22 | 180.0° | 179.9° |
| C22 | C1 | C2 | H2 | 179.8° | 179.8° |
| C1 | C22 | C21 | H21 | 179.8° | 179.9° |
| C2 | C3 | S4 | C20 | 179.9° | 179.8° |
| C2 | C3 | S4 | C5 | 119.6° | 107.2° |
| C2 | C3 | C20 | N15 | 179.7° | 179.3° |
| C2 | C3 | C20 | C21 | 0.0° | 0.4° |
| C3 | C2 | C1 | H1 | 179.8° | 179.6° |
| C3 | S4 | C5 | C6 | 113.7° | 160.8° |
| C3 | S4 | C5 | C12 | 21.2° | 41.3° |
| S4 | C3 | C20 | N15 | 0.4° | 0.9° |
| S4 | C3 | C20 | C21 | 179.9° | 179.5° |
| S4 | C3 | C2 | H2 | 0.0° | 0.3° |
| C3 | S4 | C5 | H5 | 136.0° | 78.2° |
| C20 | C3 | S4 | C5 | 60.5° | 72.9° |
| C3 | C20 | N15 | C13 | 53.7° | 50.4° |
| C3 | C20 | N15 | C16 | 141.3° | 129.6° |
| C3 | C20 | N15 | C21 | 179.7° | 179.6° |
| C3 | C20 | C21 | C22 | 0.0° | 0.3° |
| C20 | C3 | C2 | H2 | 179.9° | 179.9° |
| C3 | C20 | C21 | H21 | 179.9° | 179.6° |
| S4 | C5 | C6 | C12 | 127.9° | 118.0° |
| S4 | C5 | C6 | H5 | 120.5° | 121.0° |
| S4 | C5 | C12 | H5 | 121.5° | 119.5° |
| S4 | C5 | C6 | C7 | 138.8° | 47.1° |
| S4 | C5 | C6 | C11 | 41.0° | 132.5° |
| S4 | C5 | C12 | C13 | 71.0° | 42.0° |
| S4 | C5 | C12 | H12 | 49.0° | 162.3° |
| S4 | C5 | C12 | H12A | 169.0° | 78.2° |
| C6 | C5 | C12 | H5 | 108.3° | 121.0° |
| C5 | C6 | C7 | C11 | 179.8° | 179.7° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C5 | C6 | C11 | C10 | 179.9° | 179.8° |
| C6 | C5 | C12 | C13 | 158.8° | 77.5° |
| C5 | C6 | C7 | H7 | 0.0° | 0.1° |
| C5 | C6 | C11 | H11 | 0.1° | 0.0° |
| C6 | C5 | C12 | H12 | 81.2° | 42.7° |
| C6 | C5 | C12 | H12A | 38.8° | 162.2° |
| C12 | C5 | C6 | C7 | 93.2° | 70.9° |
| C12 | C5 | C6 | C11 | 86.9° | 109.4° |
| C5 | C12 | C13 | H12 | 120.0° | 120.3° |
| C5 | C12 | C13 | H12A | 120.0° | 120.3° |
| C5 | C12 | C13 | O14 | 86.4° | 89.1° |
| C5 | C12 | C13 | N15 | 103.3° | 90.8° |
| C5 | C12 | H12 | H12A | 121.1° | 119.5° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.1° |
| C7 | C6 | C11 | C10 | 0.3° | 0.5° |
| C7 | C6 | C5 | H5 | 18.4° | 168.1° |
| C6 | C7 | C8 | H8 | 179.9° | 179.9° |
| C7 | C6 | C11 | H11 | 179.7° | 179.7° |
| C11 | C6 | C7 | C8 | 0.2° | 0.3° |
| C6 | C11 | C10 | C9 | 0.2° | 0.5° |
| C6 | C11 | C10 | H11 | 180.0° | 179.8° |
| C11 | C6 | C5 | H5 | 161.4° | 11.6° |
| C11 | C6 | C7 | H7 | 179.8° | 179.8° |
| C6 | C11 | C10 | H10 | 179.8° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C9 | C10 | C11 | H11 | 179.8° | 179.7° |
| C11 | C10 | C9 | H9 | 179.9° | 179.8° |
| C12 | C13 | O14 | N15 | 169.0° | 180.0° |
| C12 | C13 | N15 | C16 | 159.4° | 169.4° |
| C12 | C13 | N15 | C20 | 6.1° | 10.6° |
| C13 | C12 | C5 | H5 | 50.5° | 161.5° |
| C13 | C12 | H12 | H12A | 121.1° | 119.4° |
| O14 | C13 | N15 | C16 | 11.1° | 10.6° |
| O14 | C13 | N15 | C20 | 176.6° | 169.4° |
| O14 | C13 | C12 | H12 | 153.6° | 31.1° |
| O14 | C13 | C12 | H12A | 33.6° | 150.6° |
| C13 | N15 | C16 | C20 | 165.1° | 180.0° |
| C13 | N15 | C16 | C17 | 67.9° | 90.0° |
| C13 | N15 | C20 | C21 | 126.0° | 129.2° |
| N15 | C13 | C12 | H12 | 16.6° | 148.9° |
| N15 | C13 | C12 | H12A | 136.6° | 29.4° |
| C13 | N15 | C16 | H16 | 52.1° | 150.0° |
| C13 | N15 | C16 | H16A | 172.1° | 30.0° |
| N15 | C16 | C17 | H16 | 120.0° | 120.0° |
| N15 | C16 | C17 | H16A | 120.0° | 120.1° |
| N15 | C16 | C17 | O18 | 29.9° | 180.0° |
| N15 | C16 | C17 | O19 | 150.3° | 0.1° |
| C16 | N15 | C20 | C21 | 39.0° | 50.8° |
| N15 | C16 | H16 | H16A | 117.6° | 120.0° |
| C20 | N15 | C16 | C17 | 97.1° | 90.0° |
| N15 | C20 | C21 | C22 | 179.7° | 179.4° |
| C20 | N15 | C16 | H16 | 142.9° | 30.0° |
| C20 | N15 | C16 | H16A | 22.9° | 150.0° |
| N15 | C20 | C21 | H21 | 0.3° | 0.7° |
| C16 | C17 | O18 | O19 | 179.8° | 179.9° |
| C17 | C16 | H16 | H16A | 117.5° | 120.0° |
| C16 | C17 | O18 | HO18 | 179.9° | 180.0° |
| O18 | C17 | C16 | H16 | 149.9° | 60.0° |
| O18 | C17 | C16 | H16A | 90.1° | 59.9° |
| O19 | C17 | C16 | H16 | 30.3° | 120.0° |
| O19 | C17 | C16 | H16A | 89.7° | 120.0° |
| O19 | C17 | O18 | HO18 | 0.0° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | H22 | 179.8° | 179.9° |
| C21 | C22 | C1 | H1 | 179.7° | 179.5° |
| H1 | C1 | C2 | H2 | 0.2° | 0.5° |
| H1 | C1 | C22 | H22 | 0.3° | 0.4° |
| H5 | C5 | C12 | H12 | 170.5° | 78.3° |
| H5 | C5 | C12 | H12A | 69.5° | 41.2° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| H21 | C21 | C22 | H22 | 0.2° | 0.2° |
