ZOT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.31Å | 1.39Å | Aromatic |
| C14 | C1 | sing | 1.47Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.39Å | Aromatic |
| CL1 | C1 | sing | 1.74Å | 1.71Å | |
| C1 | C2 | doub | 1.31Å | 1.39Å | Aromatic |
| S1 | C12 | sing | 1.76Å | 1.76Å | |
| S1 | C11 | sing | 1.76Å | 1.74Å | |
| C12 | C3 | doub | 1.31Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.48Å | 1.39Å | Aromatic |
| C15 | C11 | doub | 1.32Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.46Å | 1.39Å | |
| C11 | C10 | sing | 1.47Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.32Å | 1.39Å | Aromatic |
| C4 | C9 | doub | 1.27Å | 1.39Å | |
| C4 | O1 | sing | 1.36Å | 1.36Å | |
| C10 | C9 | sing | 1.46Å | 1.39Å | |
| C10 | C18 | doub | 1.32Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.47Å | 1.39Å | Aromatic |
| O1 | C5 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C1 | 119.6° | 119.5° |
| C14 | C13 | C12 | 120.5° | 120.6° |
| C14 | C13 | H1 | 119.8° | 119.7° |
| C13 | C14 | H2 | 120.2° | 120.3° |
| C14 | C1 | CL1 | 120.4° | 120.0° |
| C14 | C1 | C2 | 120.2° | 120.0° |
| C1 | C14 | H2 | 120.2° | 120.3° |
| C13 | C12 | S1 | 110.3° | 118.7° |
| C13 | C12 | C3 | 119.6° | 120.3° |
| C12 | C13 | H1 | 119.8° | 119.7° |
| CL1 | C1 | C2 | 119.4° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.8° |
| C1 | C2 | H7 | 119.9° | 119.6° |
| C12 | S1 | C11 | 102.8° | 103.0° |
| S1 | C12 | C3 | 130.0° | 121.1° |
| S1 | C11 | C15 | 110.1° | 120.0° |
| S1 | C11 | C10 | 129.9° | 119.7° |
| C12 | C3 | C2 | 119.8° | 119.0° |
| C12 | C3 | C4 | 130.3° | 123.3° |
| C2 | C3 | C4 | 109.8° | 117.7° |
| C3 | C2 | H7 | 119.8° | 119.6° |
| C11 | C15 | C16 | 120.3° | 120.0° |
| C15 | C11 | C10 | 119.9° | 120.3° |
| C11 | C15 | H3 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.9° | 119.9° |
| C16 | C15 | H3 | 119.8° | 120.0° |
| C15 | C16 | H4 | 120.1° | 120.1° |
| C3 | C4 | C9 | 127.6° | 130.6° |
| C3 | C4 | O1 | 113.4° | 114.7° |
| C11 | C10 | C9 | 130.3° | 120.6° |
| C11 | C10 | C18 | 119.6° | 119.6° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C17 | C16 | H4 | 120.1° | 120.0° |
| C16 | C17 | H5 | 120.2° | 120.0° |
| C9 | C4 | O1 | 118.9° | 114.7° |
| C4 | C9 | C10 | 129.5° | 128.5° |
| C4 | C9 | H18 | 115.2° | 115.8° |
| C4 | O1 | C5 | 111.5° | 117.0° |
| C9 | C10 | C18 | 110.0° | 119.9° |
| C10 | C9 | H18 | 115.2° | 115.8° |
| C10 | C18 | C17 | 120.5° | 120.2° |
| C10 | C18 | H6 | 119.7° | 119.9° |
| C18 | C17 | H5 | 120.1° | 119.9° |
| C17 | C18 | H6 | 119.7° | 119.9° |
| O1 | C5 | C6 | 108.9° | 109.5° |
| O1 | C5 | H8 | 109.6° | 109.5° |
| O1 | C5 | H9 | 109.6° | 109.4° |
| C5 | C6 | N1 | 111.2° | 109.5° |
| C6 | C5 | H8 | 109.6° | 109.5° |
| C6 | C5 | H9 | 109.6° | 109.5° |
| C5 | C6 | H10 | 109.0° | 109.5° |
| C5 | C6 | H11 | 109.1° | 109.4° |
| C6 | N1 | C7 | 109.3° | 111.0° |
| C6 | N1 | C8 | 109.1° | 111.0° |
| N1 | C6 | H10 | 109.1° | 109.5° |
| N1 | C6 | H11 | 109.0° | 109.4° |
| C7 | N1 | C8 | 109.6° | 110.9° |
| N1 | C7 | H12 | 109.5° | 109.5° |
| N1 | C7 | H13 | 109.4° | 109.5° |
| N1 | C7 | H14 | 109.5° | 109.4° |
| N1 | C8 | H15 | 109.5° | 109.4° |
| N1 | C8 | H16 | 109.5° | 109.5° |
| N1 | C8 | H17 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.4° |
| H10 | C6 | H11 | 109.4° | 109.4° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H14 | 109.5° | 109.5° |
| H13 | C7 | H14 | 109.4° | 109.4° |
| H15 | C8 | H16 | 109.5° | 109.4° |
| H15 | C8 | H17 | 109.4° | 109.4° |
| H16 | C8 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C1 | H2 | 180.0° | 179.9° |
| C14 | C13 | C12 | H1 | 180.0° | 180.0° |
| C13 | C14 | C1 | CL1 | 179.9° | 179.9° |
| C13 | C14 | C1 | C2 | 0.4° | 0.1° |
| C14 | C13 | C12 | S1 | 179.3° | 179.6° |
| C14 | C13 | C12 | C3 | 2.8° | 0.2° |
| C1 | C14 | C13 | C12 | 1.3° | 0.0° |
| C14 | C1 | CL1 | C2 | 179.5° | 179.7° |
| C14 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C14 | C13 | H1 | 178.8° | 180.0° |
| C14 | C1 | C2 | H7 | 179.6° | 180.0° |
| C13 | C12 | S1 | C3 | 176.0° | 179.8° |
| C13 | C12 | S1 | C11 | 143.3° | 118.5° |
| C13 | C12 | C3 | C2 | 2.8° | 0.3° |
| C13 | C12 | C3 | C4 | 179.7° | 179.5° |
| C12 | C13 | C14 | H2 | 178.7° | 180.0° |
| CL1 | C1 | C2 | C3 | 179.9° | 179.7° |
| CL1 | C1 | C14 | H2 | 0.1° | 0.2° |
| CL1 | C1 | C2 | H7 | 0.1° | 0.2° |
| C1 | C2 | C3 | C12 | 1.2° | 0.2° |
| C1 | C2 | C3 | H7 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 178.7° | 179.6° |
| C2 | C1 | C14 | H2 | 179.6° | 179.9° |
| S1 | C12 | C3 | C2 | 178.5° | 179.5° |
| C12 | S1 | C11 | C15 | 143.6° | 120.2° |
| S1 | C12 | C3 | C4 | 4.6° | 0.7° |
| C12 | S1 | C11 | C10 | 39.9° | 60.0° |
| S1 | C12 | C13 | H1 | 0.7° | 0.4° |
| C11 | S1 | C12 | C3 | 40.7° | 61.7° |
| S1 | C11 | C15 | C10 | 176.9° | 179.8° |
| S1 | C11 | C15 | C16 | 179.5° | 179.8° |
| S1 | C11 | C10 | C9 | 4.5° | 0.3° |
| S1 | C11 | C10 | C18 | 179.3° | 179.8° |
| S1 | C11 | C15 | H3 | 0.5° | 0.3° |
| C12 | C3 | C2 | C4 | 177.5° | 179.9° |
| C12 | C3 | C4 | C9 | 26.1° | 46.0° |
| C12 | C3 | C4 | O1 | 158.1° | 133.9° |
| C3 | C12 | C13 | H1 | 177.2° | 179.8° |
| C12 | C3 | C2 | H7 | 178.8° | 179.8° |
| C2 | C3 | C4 | C9 | 151.1° | 133.8° |
| C2 | C3 | C4 | O1 | 24.8° | 46.2° |
| C11 | C15 | C16 | H3 | 180.0° | 179.9° |
| C11 | C15 | C16 | C17 | 1.0° | 0.0° |
| C15 | C11 | C10 | C9 | 179.3° | 179.9° |
| C15 | C11 | C10 | C18 | 3.0° | 0.0° |
| C11 | C15 | C16 | H4 | 179.0° | 180.0° |
| C16 | C15 | C11 | C10 | 2.6° | 0.0° |
| C15 | C16 | C17 | H4 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C15 | C16 | C17 | H5 | 179.9° | 180.0° |
| C3 | C4 | C9 | O1 | 175.6° | 180.0° |
| C3 | C4 | C9 | C10 | 1.9° | 1.5° |
| C3 | C4 | O1 | C5 | 135.2° | 174.8° |
| C4 | C3 | C2 | H7 | 1.3° | 0.3° |
| C3 | C4 | C9 | H18 | 178.1° | 178.5° |
| C11 | C10 | C9 | C4 | 23.9° | 42.2° |
| C11 | C10 | C9 | C18 | 176.6° | 179.9° |
| C11 | C10 | C18 | C17 | 1.9° | 0.0° |
| C10 | C11 | C15 | H3 | 177.4° | 179.9° |
| C11 | C10 | C18 | H6 | 178.1° | 180.0° |
| C11 | C10 | C9 | H18 | 156.1° | 137.9° |
| C16 | C17 | C18 | C10 | 0.3° | 0.1° |
| C16 | C17 | C18 | H5 | 180.0° | 179.9° |
| C17 | C16 | C15 | H3 | 179.0° | 180.0° |
| C16 | C17 | C18 | H6 | 179.7° | 179.9° |
| C4 | C9 | C10 | H18 | 180.0° | 179.9° |
| C4 | C9 | C10 | C18 | 152.7° | 137.7° |
| C9 | C4 | O1 | C5 | 48.6° | 5.2° |
| O1 | C4 | C9 | C10 | 177.5° | 178.5° |
| C4 | O1 | C5 | C6 | 127.3° | 180.0° |
| C4 | O1 | C5 | H8 | 112.8° | 59.9° |
| C4 | O1 | C5 | H9 | 7.4° | 60.0° |
| O1 | C4 | C9 | H18 | 2.5° | 1.6° |
| C9 | C10 | C18 | C17 | 178.9° | 179.9° |
| C9 | C10 | C18 | H6 | 1.1° | 0.1° |
| C10 | C18 | C17 | H6 | 180.0° | 180.0° |
| C10 | C18 | C17 | H5 | 179.7° | 180.0° |
| C18 | C10 | C9 | H18 | 27.4° | 42.2° |
| C18 | C17 | C16 | H4 | 179.9° | 179.9° |
| O1 | C5 | C6 | H8 | 119.9° | 120.1° |
| O1 | C5 | C6 | H9 | 119.9° | 120.0° |
| O1 | C5 | C6 | N1 | 141.5° | 64.9° |
| O1 | C5 | H8 | H9 | 120.3° | 119.9° |
| O1 | C5 | C6 | H10 | 98.2° | 175.0° |
| O1 | C5 | C6 | H11 | 21.2° | 55.0° |
| C5 | C6 | N1 | H10 | 120.3° | 120.1° |
| C5 | C6 | N1 | H11 | 120.3° | 119.9° |
| C5 | C6 | N1 | C7 | 179.0° | 66.1° |
| C5 | C6 | N1 | C8 | 61.2° | 170.0° |
| C6 | C5 | H8 | H9 | 120.2° | 120.0° |
| C5 | C6 | H10 | H11 | 119.2° | 119.9° |
| C6 | N1 | C7 | C8 | 119.5° | 123.9° |
| N1 | C6 | C5 | H8 | 21.6° | 175.0° |
| N1 | C6 | C5 | H9 | 98.6° | 55.0° |
| N1 | C6 | H10 | H11 | 119.2° | 120.0° |
| C6 | N1 | C7 | H12 | 180.0° | 60.0° |
| C6 | N1 | C7 | H13 | 60.0° | 180.0° |
| C6 | N1 | C7 | H14 | 60.0° | 60.0° |
| C6 | N1 | C8 | H15 | 180.0° | 60.0° |
| C6 | N1 | C8 | H16 | 60.0° | 180.0° |
| C6 | N1 | C8 | H17 | 60.0° | 59.9° |
| C7 | N1 | C6 | H10 | 58.8° | 54.0° |
| C7 | N1 | C6 | H11 | 60.7° | 173.9° |
| N1 | C7 | H12 | H13 | 120.0° | 120.1° |
| N1 | C7 | H12 | H14 | 120.0° | 120.0° |
| N1 | C7 | H13 | H14 | 120.0° | 119.9° |
| C7 | N1 | C8 | H15 | 60.4° | 176.0° |
| C7 | N1 | C8 | H16 | 59.6° | 56.1° |
| C7 | N1 | C8 | H17 | 179.6° | 64.0° |
| C8 | N1 | C6 | H10 | 178.5° | 69.9° |
| C8 | N1 | C6 | H11 | 59.1° | 50.0° |
| C8 | N1 | C7 | H12 | 60.5° | 64.0° |
| C8 | N1 | C7 | H13 | 179.4° | 56.1° |
| C8 | N1 | C7 | H14 | 59.5° | 176.0° |
| N1 | C8 | H15 | H16 | 120.0° | 120.0° |
| N1 | C8 | H15 | H17 | 120.0° | 120.0° |
| N1 | C8 | H16 | H17 | 120.0° | 120.1° |
| H1 | C13 | C14 | H2 | 1.2° | 0.1° |
| H3 | C15 | C16 | H4 | 1.0° | 0.1° |
| H4 | C16 | C17 | H5 | 0.1° | 0.0° |
| H5 | C17 | C18 | H6 | 0.3° | 0.0° |
| H8 | C5 | C6 | H10 | 141.8° | 54.9° |
| H8 | C5 | C6 | H11 | 98.7° | 65.1° |
| H9 | C5 | C6 | H10 | 21.7° | 65.1° |
| H9 | C5 | C6 | H11 | 141.1° | 175.0° |
| H12 | C7 | H13 | H14 | 120.0° | 120.0° |
| H15 | C8 | H16 | H17 | 119.9° | 120.0° |
