69Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.74Å | |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | N21 | doub | 1.30Å | 1.30Å | Aromatic |
| C22 | N18 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.52Å | |
| N21 | C20 | sing | 1.34Å | 1.35Å | Aromatic |
| N18 | N17 | sing | 1.39Å | 1.38Å | Aromatic |
| N18 | C19 | sing | 1.37Å | 1.36Å | Aromatic |
| N17 | C16 | doub | 1.30Å | 1.28Å | Aromatic |
| C8 | C10 | sing | 1.54Å | 1.54Å | |
| C8 | N13 | sing | 1.47Å | 1.48Å | |
| C20 | C19 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.55Å | 1.55Å | |
| C11 | C12 | sing | 1.55Å | 1.55Å | |
| C19 | S24 | sing | 1.77Å | 1.77Å | Aromatic |
| N13 | C12 | sing | 1.47Å | 1.48Å | |
| N13 | C14 | sing | 1.35Å | 1.36Å | |
| C16 | C14 | sing | 1.48Å | 1.47Å | |
| C16 | S24 | sing | 1.77Å | 1.76Å | Aromatic |
| C14 | O15 | doub | 1.21Å | 1.21Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C7 | 119.8° | 120.0° |
| CL1 | C2 | C3 | 120.8° | 120.0° |
| C7 | C2 | C3 | 119.4° | 120.0° |
| C2 | C7 | C6 | 119.9° | 120.0° |
| C2 | C7 | H4 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C2 | C3 | H1 | 119.6° | 120.0° |
| C7 | C6 | C5 | 121.0° | 120.0° |
| C7 | C6 | H3 | 119.5° | 120.0° |
| C6 | C7 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C3 | H1 | 119.6° | 120.0° |
| C3 | C4 | H2 | 120.0° | 120.1° |
| C23 | C22 | N21 | 126.1° | 125.4° |
| C23 | C22 | N18 | 125.6° | 125.4° |
| C22 | C23 | H10 | 109.5° | 109.5° |
| C22 | C23 | H11 | 109.5° | 109.5° |
| C22 | C23 | H12 | 109.5° | 109.5° |
| C6 | C5 | C4 | 119.0° | 120.0° |
| C6 | C5 | C8 | 118.0° | 120.0° |
| C5 | C6 | H3 | 119.5° | 120.0° |
| C4 | C5 | C8 | 122.9° | 120.0° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| N21 | C22 | N18 | 108.3° | 109.2° |
| C22 | N21 | C20 | 109.2° | 109.5° |
| C22 | N18 | N17 | 140.5° | 139.9° |
| C22 | N18 | C19 | 107.4° | 105.4° |
| C5 | C8 | C10 | 109.4° | 109.9° |
| C5 | C8 | N13 | 114.4° | 109.9° |
| C5 | C8 | H5 | 108.9° | 109.9° |
| N21 | C20 | C19 | 108.7° | 107.8° |
| N21 | C20 | H15 | 125.6° | 126.1° |
| N17 | N18 | C19 | 112.1° | 114.6° |
| N18 | N17 | C16 | 117.4° | 119.2° |
| N18 | C19 | C20 | 106.4° | 108.0° |
| N18 | C19 | S24 | 110.2° | 105.6° |
| N17 | C16 | C14 | 123.3° | 127.0° |
| N17 | C16 | S24 | 110.8° | 106.1° |
| C10 | C8 | N13 | 106.0° | 107.2° |
| C8 | C10 | C11 | 101.0° | 103.0° |
| C10 | C8 | H5 | 108.6° | 109.9° |
| C8 | C10 | H13 | 111.5° | 110.8° |
| C8 | C10 | H14 | 111.5° | 110.8° |
| C8 | N13 | C12 | 107.5° | 108.7° |
| C8 | N13 | C14 | 128.6° | 125.6° |
| N13 | C8 | H5 | 109.4° | 110.0° |
| C20 | C19 | S24 | 143.4° | 146.3° |
| C19 | C20 | H15 | 125.7° | 126.1° |
| C10 | C11 | C12 | 101.9° | 101.6° |
| C10 | C11 | H6 | 111.3° | 111.0° |
| C10 | C11 | H7 | 111.3° | 111.1° |
| C11 | C10 | H13 | 111.6° | 110.7° |
| C11 | C10 | H14 | 111.6° | 110.7° |
| C11 | C12 | N13 | 107.0° | 104.8° |
| C12 | C11 | H6 | 111.4° | 110.9° |
| C12 | C11 | H7 | 111.4° | 111.0° |
| C11 | C12 | H8 | 110.1° | 110.4° |
| C11 | C12 | H9 | 110.1° | 110.4° |
| C19 | S24 | C16 | 89.5° | 94.4° |
| C12 | N13 | C14 | 123.9° | 125.7° |
| N13 | C12 | H8 | 110.1° | 110.3° |
| N13 | C12 | H9 | 110.1° | 110.5° |
| N13 | C14 | C16 | 120.6° | 119.9° |
| N13 | C14 | O15 | 119.9° | 120.0° |
| C14 | C16 | S24 | 126.0° | 126.9° |
| C16 | C14 | O15 | 119.5° | 120.0° |
| H6 | C11 | H7 | 109.5° | 110.9° |
| H8 | C12 | H9 | 109.4° | 110.3° |
| H10 | C23 | H11 | 109.5° | 109.4° |
| H10 | C23 | H12 | 109.4° | 109.4° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C7 | C3 | 179.8° | 179.8° |
| CL1 | C2 | C7 | C6 | 179.9° | 179.8° |
| CL1 | C2 | C3 | C4 | 179.8° | 179.7° |
| CL1 | C2 | C3 | H1 | 0.2° | 0.2° |
| CL1 | C2 | C7 | H4 | 0.0° | 0.3° |
| C2 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C7 | C6 | C5 | 0.1° | 0.1° |
| C7 | C2 | C3 | H1 | 179.9° | 180.0° |
| C2 | C7 | C6 | H3 | 179.9° | 180.0° |
| C3 | C2 | C7 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | H2 | 179.7° | 180.0° |
| C3 | C2 | C7 | H4 | 179.9° | 179.9° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.1° |
| C7 | C6 | C5 | C8 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C8 | 179.5° | 180.0° |
| C23 | C22 | N21 | N18 | 179.1° | 179.9° |
| C23 | C22 | N21 | C20 | 179.9° | 179.9° |
| C23 | C22 | N18 | N17 | 0.2° | 0.1° |
| C23 | C22 | N18 | C19 | 179.8° | 180.0° |
| C22 | C23 | H10 | H11 | 120.0° | 120.0° |
| C22 | C23 | H10 | H12 | 120.0° | 120.0° |
| C22 | C23 | H11 | H12 | 120.0° | 120.0° |
| C6 | C5 | C4 | C8 | 179.8° | 180.0° |
| C6 | C5 | C8 | C10 | 78.6° | 80.0° |
| C6 | C5 | C8 | N13 | 162.6° | 37.8° |
| C6 | C5 | C4 | H2 | 179.7° | 180.0° |
| C5 | C6 | C7 | H4 | 179.9° | 180.0° |
| C6 | C5 | C8 | H5 | 39.9° | 159.0° |
| C4 | C5 | C8 | C10 | 101.6° | 100.0° |
| C4 | C5 | C8 | N13 | 17.2° | 142.2° |
| C5 | C4 | C3 | H1 | 179.7° | 180.0° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C4 | C5 | C8 | H5 | 139.9° | 21.0° |
| N21 | C22 | N18 | N17 | 179.4° | 180.0° |
| N21 | C22 | N18 | C19 | 0.6° | 0.0° |
| C22 | N21 | C20 | C19 | 1.0° | 0.1° |
| N21 | C22 | C23 | H10 | 0.0° | 89.9° |
| N21 | C22 | C23 | H11 | 120.0° | 150.1° |
| N21 | C22 | C23 | H12 | 120.0° | 30.1° |
| C22 | N21 | C20 | H15 | 179.0° | 179.6° |
| N18 | C22 | N21 | C20 | 1.0° | 0.1° |
| C22 | N18 | N17 | C19 | 180.0° | 179.9° |
| C22 | N18 | N17 | C16 | 179.0° | 180.0° |
| C22 | N18 | C19 | C20 | 0.0° | 0.1° |
| C22 | N18 | C19 | S24 | 180.0° | 179.7° |
| N18 | C22 | C23 | H10 | 179.0° | 90.0° |
| N18 | C22 | C23 | H11 | 59.0° | 30.0° |
| N18 | C22 | C23 | H12 | 61.0° | 150.0° |
| C5 | C8 | C10 | N13 | 123.9° | 119.4° |
| C5 | C8 | C10 | H5 | 118.7° | 121.1° |
| C5 | C8 | N13 | H5 | 122.4° | 121.2° |
| C5 | C8 | C10 | C11 | 86.6° | 141.6° |
| C5 | C8 | N13 | C12 | 100.4° | 118.4° |
| C5 | C8 | N13 | C14 | 80.1° | 61.7° |
| C8 | C5 | C4 | H2 | 0.5° | 0.0° |
| C8 | C5 | C6 | H3 | 0.3° | 0.0° |
| C5 | C8 | C10 | H13 | 32.1° | 23.2° |
| C5 | C8 | C10 | H14 | 154.8° | 100.1° |
| N21 | C20 | C19 | N18 | 0.6° | 0.1° |
| N21 | C20 | C19 | H15 | 180.0° | 179.5° |
| N21 | C20 | C19 | S24 | 179.4° | 179.6° |
| N17 | N18 | C19 | C20 | 180.0° | 179.9° |
| N17 | N18 | C19 | S24 | 0.0° | 0.2° |
| N18 | N17 | C16 | C14 | 179.1° | 180.0° |
| N18 | N17 | C16 | S24 | 1.5° | 0.3° |
| C19 | N18 | N17 | C16 | 1.0° | 0.0° |
| N18 | C19 | C20 | S24 | 180.0° | 179.7° |
| N18 | C19 | S24 | C16 | 0.7° | 0.3° |
| N18 | C19 | C20 | H15 | 179.4° | 179.6° |
| N17 | C16 | S24 | C19 | 1.2° | 0.4° |
| N17 | C16 | C14 | N13 | 47.1° | 0.3° |
| N17 | C16 | C14 | S24 | 179.4° | 179.6° |
| N17 | C16 | C14 | O15 | 133.0° | 179.7° |
| C10 | C8 | N13 | H5 | 116.9° | 119.5° |
| C8 | C10 | C11 | H13 | 118.6° | 118.4° |
| C8 | C10 | C11 | H14 | 118.6° | 118.4° |
| C8 | C10 | C11 | C12 | 39.1° | 35.5° |
| C10 | C8 | N13 | C12 | 20.3° | 1.0° |
| C10 | C8 | N13 | C14 | 159.2° | 178.9° |
| C8 | C10 | C11 | H6 | 79.7° | 82.5° |
| C8 | C10 | C11 | H7 | 157.9° | 153.6° |
| C8 | C10 | H13 | H14 | 123.9° | 123.3° |
| N13 | C8 | C10 | C11 | 37.3° | 22.2° |
| C8 | N13 | C12 | C11 | 5.4° | 24.1° |
| C8 | N13 | C12 | C14 | 179.5° | 179.9° |
| C8 | N13 | C14 | C16 | 0.8° | 180.0° |
| C8 | N13 | C14 | O15 | 179.1° | 0.0° |
| C8 | N13 | C12 | H8 | 125.0° | 94.8° |
| C8 | N13 | C12 | H9 | 114.3° | 143.0° |
| N13 | C8 | C10 | H13 | 155.9° | 96.1° |
| N13 | C8 | C10 | H14 | 81.3° | 140.5° |
| C20 | C19 | S24 | C16 | 179.4° | 179.9° |
| C10 | C11 | C12 | H6 | 118.7° | 118.1° |
| C10 | C11 | C12 | H7 | 118.8° | 118.2° |
| C10 | C11 | C12 | N13 | 28.3° | 37.0° |
| C11 | C10 | C8 | H5 | 154.7° | 97.4° |
| C10 | C11 | H6 | H7 | 123.5° | 124.0° |
| C10 | C11 | C12 | H8 | 148.0° | 81.8° |
| C10 | C11 | C12 | H9 | 91.3° | 155.9° |
| C11 | C10 | H13 | H14 | 124.0° | 123.1° |
| C11 | C12 | N13 | H8 | 119.6° | 118.8° |
| C11 | C12 | N13 | H9 | 119.6° | 118.9° |
| C11 | C12 | N13 | C14 | 175.1° | 155.8° |
| C12 | C11 | H6 | H7 | 123.6° | 123.8° |
| C11 | C12 | H8 | H9 | 121.1° | 122.3° |
| C12 | C11 | C10 | H13 | 157.7° | 82.9° |
| C12 | C11 | C10 | H14 | 79.6° | 153.9° |
| C19 | S24 | C16 | C14 | 179.4° | 179.9° |
| S24 | C19 | C20 | H15 | 0.6° | 0.1° |
| C12 | N13 | C14 | C16 | 179.8° | 0.1° |
| C12 | N13 | C14 | O15 | 0.3° | 179.9° |
| C12 | N13 | C8 | H5 | 137.1° | 120.5° |
| N13 | C12 | C11 | H6 | 90.4° | 81.1° |
| N13 | C12 | C11 | H7 | 147.1° | 155.1° |
| N13 | C12 | H8 | H9 | 121.1° | 122.3° |
| N13 | C14 | C16 | O15 | 179.9° | 180.0° |
| N13 | C14 | C16 | S24 | 133.5° | 180.0° |
| C14 | N13 | C8 | H5 | 42.3° | 59.5° |
| C14 | N13 | C12 | H8 | 55.5° | 85.3° |
| C14 | N13 | C12 | H9 | 65.2° | 36.9° |
| S24 | C16 | C14 | O15 | 46.4° | 0.0° |
| H1 | C3 | C4 | H2 | 0.3° | 0.0° |
| H3 | C6 | C7 | H4 | 0.1° | 0.1° |
| H5 | C8 | C10 | H13 | 86.7° | 144.3° |
| H5 | C8 | C10 | H14 | 36.1° | 21.0° |
| H6 | C11 | C12 | H8 | 29.2° | 160.1° |
| H6 | C11 | C12 | H9 | 150.0° | 37.9° |
| H6 | C11 | C10 | H13 | 38.9° | 159.1° |
| H6 | C11 | C10 | H14 | 161.7° | 35.9° |
| H7 | C11 | C12 | H8 | 93.3° | 36.3° |
| H7 | C11 | C12 | H9 | 27.5° | 85.9° |
| H7 | C11 | C10 | H13 | 83.5° | 35.2° |
| H7 | C11 | C10 | H14 | 39.2° | 88.0° |
| H10 | C23 | H11 | H12 | 120.0° | 119.9° |
