DIZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.70Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.54Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.51Å | 1.55Å | |
| C7 | N1 | sing | 1.46Å | 1.55Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | O1 | doub | 1.21Å | 1.22Å | |
| C8 | O2 | sing | 1.34Å | 1.35Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N1 | C9 | sing | 1.33Å | 1.40Å | |
| N1 | C17 | sing | 1.46Å | 1.52Å | |
| C9 | O3 | doub | 1.22Å | 1.24Å | |
| C9 | C10 | sing | 1.47Å | 1.48Å | |
| C10 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | I1 | sing | 2.09Å | 2.04Å | |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | N2 | sing | 1.38Å | 1.40Å | |
| N2 | C16 | sing | 1.33Å | 1.38Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C16 | O4 | doub | 1.21Å | 1.23Å | |
| C16 | C17 | sing | 1.50Å | 1.57Å | |
| C17 | C18 | sing | 1.51Å | 1.57Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | CL2 | sing | 1.74Å | 1.67Å | |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.43Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 119.1° | 120.0° |
| CL1 | C1 | C6 | 120.1° | 120.0° |
| C2 | C1 | C6 | 120.8° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C1 | C6 | C5 | 119.8° | 120.0° |
| C1 | C6 | H6 | 120.1° | 120.1° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | C5 | 118.2° | 120.0° |
| C3 | C4 | C7 | 122.2° | 120.0° |
| C5 | C4 | C7 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C4 | C7 | C8 | 115.2° | 109.4° |
| C4 | C7 | N1 | 107.4° | 109.5° |
| C4 | C7 | H7 | 108.5° | 109.5° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.1° | 119.9° |
| C8 | C7 | N1 | 113.5° | 109.4° |
| C8 | C7 | H7 | 101.7° | 109.5° |
| C7 | C8 | O1 | 126.0° | 120.0° |
| C7 | C8 | O2 | 114.1° | 120.0° |
| N1 | C7 | H7 | 110.4° | 109.5° |
| C7 | N1 | C9 | 116.5° | 119.2° |
| C7 | N1 | C17 | 117.3° | 119.3° |
| O1 | C8 | O2 | 119.9° | 120.0° |
| C8 | O2 | HO2 | 109.5° | 120.0° |
| C9 | N1 | C17 | 126.2° | 121.5° |
| N1 | C9 | O3 | 121.9° | 117.8° |
| N1 | C9 | C10 | 121.7° | 124.5° |
| N1 | C17 | C16 | 108.7° | 108.8° |
| N1 | C17 | C18 | 118.6° | 109.6° |
| N1 | C17 | H17 | 104.7° | 109.5° |
| O3 | C9 | C10 | 116.5° | 117.7° |
| C9 | C10 | C11 | 115.0° | 117.5° |
| C9 | C10 | C15 | 125.0° | 123.3° |
| C11 | C10 | C15 | 120.0° | 119.2° |
| C10 | C11 | C12 | 120.6° | 120.5° |
| C10 | C11 | H11 | 119.7° | 119.7° |
| C10 | C15 | C14 | 118.8° | 119.4° |
| C10 | C15 | N2 | 125.1° | 123.4° |
| C12 | C11 | H11 | 119.7° | 119.8° |
| C11 | C12 | I1 | 117.5° | 120.0° |
| C11 | C12 | C13 | 121.2° | 120.0° |
| I1 | C12 | C13 | 121.3° | 120.0° |
| C12 | C13 | C14 | 118.8° | 120.1° |
| C12 | C13 | H13 | 120.6° | 119.9° |
| C14 | C13 | H13 | 120.6° | 119.9° |
| C13 | C14 | C15 | 120.5° | 120.7° |
| C13 | C14 | H14 | 119.8° | 119.6° |
| C15 | C14 | H14 | 119.7° | 119.7° |
| C14 | C15 | N2 | 116.1° | 117.2° |
| C15 | N2 | C16 | 127.8° | 125.6° |
| C15 | N2 | HN2 | 116.1° | 117.2° |
| C16 | N2 | HN2 | 116.1° | 117.2° |
| N2 | C16 | O4 | 118.5° | 119.0° |
| N2 | C16 | C17 | 121.2° | 122.0° |
| O4 | C16 | C17 | 120.3° | 119.0° |
| C16 | C17 | C18 | 113.0° | 109.7° |
| C16 | C17 | H17 | 111.5° | 109.6° |
| C18 | C17 | H17 | 99.6° | 109.6° |
| C17 | C18 | C19 | 121.1° | 120.0° |
| C17 | C18 | C23 | 122.7° | 120.0° |
| C19 | C18 | C23 | 116.2° | 120.1° |
| C18 | C19 | C20 | 123.2° | 120.0° |
| C18 | C19 | H19 | 118.4° | 120.0° |
| C18 | C23 | C22 | 120.9° | 120.0° |
| C18 | C23 | H23 | 119.5° | 120.0° |
| C20 | C19 | H19 | 118.4° | 120.0° |
| C19 | C20 | C21 | 119.4° | 120.0° |
| C19 | C20 | H20 | 120.3° | 120.1° |
| C21 | C20 | H20 | 120.3° | 120.0° |
| C20 | C21 | CL2 | 118.0° | 120.0° |
| C20 | C21 | C22 | 121.0° | 120.0° |
| CL2 | C21 | C22 | 121.0° | 120.0° |
| C21 | C22 | C23 | 119.3° | 120.0° |
| C21 | C22 | H22 | 120.4° | 120.0° |
| C23 | C22 | H22 | 120.4° | 120.0° |
| C22 | C23 | H23 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | C6 | 179.3° | 180.0° |
| CL1 | C1 | C2 | C3 | 178.4° | 180.0° |
| CL1 | C1 | C2 | H2 | 1.6° | 0.1° |
| CL1 | C1 | C6 | C5 | 178.5° | 179.7° |
| CL1 | C1 | C6 | H6 | 1.5° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.2° |
| C2 | C1 | C6 | H6 | 179.2° | 180.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.0° |
| C6 | C1 | C2 | H2 | 179.1° | 179.9° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.8° | 0.2° |
| C2 | C3 | C4 | C7 | 176.8° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 179.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | C7 | 177.6° | 179.7° |
| C3 | C4 | C5 | C6 | 0.9° | 0.5° |
| C3 | C4 | C5 | H5 | 179.1° | 180.0° |
| C3 | C4 | C7 | C8 | 32.6° | 120.9° |
| C3 | C4 | C7 | N1 | 94.9° | 119.1° |
| C3 | C4 | C7 | H7 | 145.8° | 0.9° |
| H3 | C3 | C4 | C5 | 179.2° | 179.7° |
| H3 | C3 | C4 | C7 | 3.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | C4 | C7 | C8 | 149.9° | 59.3° |
| C5 | C4 | C7 | N1 | 82.7° | 60.6° |
| C5 | C4 | C7 | H7 | 36.7° | 179.3° |
| C7 | C4 | C5 | C6 | 176.7° | 179.8° |
| C7 | C4 | C5 | H5 | 3.3° | 0.2° |
| C4 | C7 | C8 | N1 | 124.3° | 120.0° |
| C4 | C7 | C8 | H7 | 117.1° | 120.0° |
| C4 | C7 | N1 | H7 | 118.1° | 120.1° |
| C4 | C7 | C8 | O1 | 52.9° | 120.0° |
| C4 | C7 | C8 | O2 | 127.0° | 60.0° |
| C4 | C7 | N1 | C9 | 125.2° | 109.5° |
| C4 | C7 | N1 | C17 | 54.1° | 70.2° |
| H5 | C5 | C6 | H6 | 0.1° | 0.2° |
| C8 | C7 | N1 | H7 | 113.4° | 120.0° |
| C7 | C8 | O1 | O2 | 179.9° | 180.0° |
| C7 | C8 | O2 | HO2 | 179.9° | 179.9° |
| C8 | C7 | N1 | C9 | 106.4° | 130.6° |
| C8 | C7 | N1 | C17 | 74.4° | 49.7° |
| N1 | C7 | C8 | O1 | 177.2° | 0.0° |
| N1 | C7 | C8 | O2 | 2.7° | 180.0° |
| C7 | N1 | C9 | C17 | 179.2° | 179.7° |
| C7 | N1 | C9 | O3 | 0.6° | 0.9° |
| C7 | N1 | C9 | C10 | 178.8° | 179.4° |
| C7 | N1 | C17 | C16 | 121.8° | 117.1° |
| C7 | N1 | C17 | C18 | 107.3° | 122.9° |
| C7 | N1 | C17 | H17 | 2.5° | 2.7° |
| H7 | C7 | C8 | O1 | 64.3° | 120.0° |
| H7 | C7 | C8 | O2 | 115.9° | 60.0° |
| H7 | C7 | N1 | C9 | 7.1° | 10.6° |
| H7 | C7 | N1 | C17 | 172.2° | 169.7° |
| O1 | C8 | O2 | HO2 | 0.0° | 0.0° |
| N1 | C9 | O3 | C10 | 179.4° | 179.7° |
| N1 | C9 | C10 | C11 | 141.4° | 140.0° |
| N1 | C9 | C10 | C15 | 37.4° | 39.6° |
| C9 | N1 | C17 | C16 | 59.0° | 63.2° |
| C9 | N1 | C17 | C18 | 71.8° | 56.7° |
| C9 | N1 | C17 | H17 | 178.4° | 177.0° |
| C17 | N1 | C9 | O3 | 179.8° | 179.4° |
| C17 | N1 | C9 | C10 | 0.4° | 0.3° |
| N1 | C17 | C16 | N2 | 59.4° | 63.7° |
| N1 | C17 | C16 | O4 | 120.9° | 116.4° |
| N1 | C17 | C16 | C18 | 133.9° | 119.9° |
| N1 | C17 | C16 | H17 | 114.9° | 119.8° |
| N1 | C17 | C18 | H17 | 112.7° | 120.2° |
| N1 | C17 | C18 | C19 | 28.1° | 153.6° |
| N1 | C17 | C18 | C23 | 153.1° | 26.6° |
| O3 | C9 | C10 | C11 | 38.0° | 40.3° |
| O3 | C9 | C10 | C15 | 143.2° | 140.1° |
| C9 | C10 | C11 | C15 | 178.9° | 179.6° |
| C9 | C10 | C11 | C12 | 179.1° | 179.4° |
| C9 | C10 | C11 | H11 | 0.9° | 0.7° |
| C9 | C10 | C15 | C14 | 178.9° | 179.3° |
| C9 | C10 | C15 | N2 | 0.5° | 0.8° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | I1 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C11 | C10 | C15 | C14 | 0.1° | 0.3° |
| C11 | C10 | C15 | N2 | 179.3° | 179.7° |
| C15 | C10 | C11 | C12 | 0.3° | 0.2° |
| C15 | C10 | C11 | H11 | 179.7° | 179.7° |
| C10 | C15 | C14 | C13 | 0.0° | 0.2° |
| C10 | C15 | C14 | N2 | 179.4° | 180.0° |
| C10 | C15 | C14 | H14 | 180.0° | 179.8° |
| C10 | C15 | N2 | C16 | 38.9° | 41.0° |
| C10 | C15 | N2 | HN2 | 141.1° | 139.0° |
| C11 | C12 | I1 | C13 | 179.6° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.2° |
| C11 | C12 | C13 | H13 | 179.7° | 179.9° |
| H11 | C11 | C12 | I1 | 0.0° | 0.1° |
| H11 | C11 | C12 | C13 | 179.6° | 180.0° |
| I1 | C12 | C13 | C14 | 179.9° | 179.9° |
| I1 | C12 | C13 | H13 | 0.1° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N2 | 179.4° | 179.8° |
| H13 | C13 | C14 | C15 | 179.8° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| C14 | C15 | N2 | C16 | 140.5° | 139.0° |
| C14 | C15 | N2 | HN2 | 39.5° | 40.9° |
| H14 | C14 | C15 | N2 | 0.6° | 0.2° |
| C15 | N2 | C16 | HN2 | 180.0° | 180.0° |
| C15 | N2 | C16 | O4 | 179.5° | 177.4° |
| C15 | N2 | C16 | C17 | 0.3° | 2.5° |
| N2 | C16 | O4 | C17 | 179.7° | 180.0° |
| N2 | C16 | C17 | C18 | 74.5° | 56.2° |
| N2 | C16 | C17 | H17 | 174.3° | 176.5° |
| HN2 | N2 | C16 | O4 | 0.5° | 2.5° |
| HN2 | N2 | C16 | C17 | 179.7° | 177.5° |
| O4 | C16 | C17 | C18 | 105.2° | 123.7° |
| O4 | C16 | C17 | H17 | 5.9° | 3.4° |
| C16 | C17 | C18 | H17 | 118.4° | 120.4° |
| C16 | C17 | C18 | C19 | 157.1° | 34.2° |
| C16 | C17 | C18 | C23 | 24.2° | 146.0° |
| C17 | C18 | C19 | C23 | 178.9° | 179.8° |
| C17 | C18 | C19 | C20 | 178.3° | 180.0° |
| C17 | C18 | C19 | H19 | 1.7° | 0.0° |
| C17 | C18 | C23 | C22 | 178.1° | 179.8° |
| C17 | C18 | C23 | H23 | 1.9° | 0.2° |
| H17 | C17 | C18 | C19 | 84.5° | 86.2° |
| H17 | C17 | C18 | C23 | 94.2° | 93.6° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C18 | C23 | C22 | 0.7° | 0.5° |
| C19 | C18 | C23 | H23 | 179.3° | 180.0° |
| C23 | C18 | C19 | C20 | 0.6° | 0.2° |
| C23 | C18 | C19 | H19 | 179.4° | 179.8° |
| C18 | C23 | C22 | C21 | 0.1° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.5° |
| C18 | C23 | C22 | H22 | 179.9° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | CL2 | 178.6° | 180.0° |
| C19 | C20 | C21 | C22 | 0.9° | 0.0° |
| H19 | C19 | C20 | C21 | 179.8° | 180.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| C20 | C21 | CL2 | C22 | 179.5° | 180.0° |
| C20 | C21 | C22 | C23 | 0.7° | 0.2° |
| C20 | C21 | C22 | H22 | 179.3° | 179.9° |
| H20 | C20 | C21 | CL2 | 1.4° | 0.1° |
| H20 | C20 | C21 | C22 | 179.1° | 180.0° |
| CL2 | C21 | C22 | C23 | 178.7° | 179.7° |
| CL2 | C21 | C22 | H22 | 1.3° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 179.8° |
| C21 | C22 | C23 | H23 | 179.9° | 180.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.2° |
