ZA6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.33Å | 1.47Å | Aromatic |
| C21 | S01 | sing | 1.76Å | 1.60Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.65Å | Aromatic |
| S01 | C20 | sing | 1.76Å | 1.60Å | Aromatic |
| C23 | C20 | doub | 1.33Å | 1.48Å | Aromatic |
| C20 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C18 | N03 | sing | 1.47Å | 1.46Å | |
| O01 | N01 | sing | 1.21Å | 1.37Å | Aromatic |
| O01 | C15 | sing | 1.34Å | 1.38Å | Aromatic |
| N01 | C09 | doub | 1.30Å | 1.32Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| N03 | C16 | sing | 1.47Å | 1.46Å | |
| N03 | C17 | sing | 1.47Å | 1.46Å | |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.54Å | |
| C15 | N02 | doub | 1.31Å | 1.35Å | Aromatic |
| C09 | C07 | sing | 1.51Å | 1.54Å | |
| C09 | N02 | sing | 1.35Å | 1.36Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.54Å | |
| C08 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| 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) |
| C22 | C21 | S01 | 107.9° | 109.6° |
| C21 | C22 | C23 | 108.7° | 114.9° |
| C22 | C21 | H21 | 126.0° | 125.2° |
| C21 | C22 | H22 | 125.6° | 122.5° |
| C21 | S01 | C20 | 107.2° | 91.0° |
| S01 | C21 | H21 | 126.1° | 125.2° |
| C22 | C23 | C20 | 108.0° | 115.0° |
| C23 | C22 | H22 | 125.6° | 122.6° |
| C22 | C23 | H23 | 126.0° | 122.5° |
| S01 | C20 | C23 | 108.1° | 109.5° |
| S01 | C20 | C18 | 125.9° | 125.2° |
| C23 | C20 | C18 | 126.0° | 125.2° |
| C20 | C23 | H23 | 126.0° | 122.5° |
| C20 | C18 | C19 | 108.0° | 109.5° |
| C20 | C18 | N03 | 108.7° | 109.5° |
| C20 | C18 | H17 | 109.3° | 109.5° |
| C19 | C18 | N03 | 111.1° | 109.5° |
| C19 | C18 | H17 | 109.4° | 109.5° |
| C18 | C19 | H18 | 109.5° | 109.5° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | N03 | C16 | 110.8° | 111.0° |
| C18 | N03 | C17 | 109.8° | 111.0° |
| N03 | C18 | H17 | 110.3° | 109.5° |
| N01 | O01 | C15 | 107.3° | 109.9° |
| O01 | N01 | C09 | 107.5° | 110.2° |
| O01 | C15 | C16 | 125.6° | 126.6° |
| O01 | C15 | N02 | 107.7° | 106.9° |
| N01 | C09 | C07 | 124.2° | 126.3° |
| N01 | C09 | N02 | 110.3° | 107.5° |
| C05 | C06 | C01 | 120.0° | 120.0° |
| C06 | C05 | C04 | 120.2° | 120.0° |
| C06 | C05 | H4 | 119.9° | 120.0° |
| C05 | C06 | H5 | 120.0° | 120.0° |
| C06 | C01 | C02 | 119.7° | 120.1° |
| C06 | C01 | H1 | 120.1° | 120.0° |
| C01 | C06 | H5 | 120.0° | 120.1° |
| C16 | N03 | C17 | 110.0° | 111.0° |
| N03 | C16 | C15 | 109.6° | 109.4° |
| N03 | C16 | H12 | 109.5° | 109.5° |
| N03 | C16 | H13 | 109.4° | 109.5° |
| N03 | C17 | H14 | 109.5° | 109.5° |
| N03 | C17 | H15 | 109.5° | 109.4° |
| N03 | C17 | H16 | 109.5° | 109.5° |
| C05 | C04 | C03 | 120.0° | 120.0° |
| C05 | C04 | C07 | 119.2° | 120.0° |
| C04 | C05 | H4 | 119.9° | 120.0° |
| C01 | C02 | C03 | 120.5° | 119.9° |
| C02 | C01 | H1 | 120.1° | 119.9° |
| C01 | C02 | H2 | 119.7° | 120.0° |
| C16 | C15 | N02 | 126.7° | 126.5° |
| C15 | C16 | H12 | 109.4° | 109.5° |
| C15 | C16 | H13 | 109.5° | 109.5° |
| C15 | N02 | C09 | 107.1° | 105.6° |
| C07 | C09 | N02 | 125.5° | 126.3° |
| C09 | C07 | C04 | 110.6° | 109.5° |
| C09 | C07 | C08 | 109.9° | 109.4° |
| C09 | C07 | H6 | 107.9° | 109.5° |
| C03 | C04 | C07 | 120.8° | 120.0° |
| C04 | C03 | C02 | 119.6° | 120.1° |
| C04 | C03 | H3 | 120.2° | 120.0° |
| C04 | C07 | C08 | 112.4° | 109.5° |
| C04 | C07 | H6 | 108.1° | 109.5° |
| C03 | C02 | H2 | 119.7° | 120.0° |
| C02 | C03 | H3 | 120.2° | 120.0° |
| C07 | C08 | C13 | 119.8° | 120.0° |
| C07 | C08 | C10 | 121.8° | 120.0° |
| C08 | C07 | H6 | 107.9° | 109.4° |
| C13 | C08 | C10 | 118.5° | 120.0° |
| C08 | C13 | C12 | 120.9° | 120.0° |
| C08 | C13 | H10 | 119.5° | 120.0° |
| C08 | C10 | C14 | 120.1° | 120.0° |
| C08 | C10 | H7 | 120.0° | 120.0° |
| C13 | C12 | C11 | 119.9° | 120.0° |
| C13 | C12 | H9 | 120.1° | 120.0° |
| C12 | C13 | H10 | 119.6° | 120.0° |
| C10 | C14 | C11 | 120.5° | 120.0° |
| C14 | C10 | H7 | 120.0° | 120.0° |
| C10 | C14 | H11 | 119.8° | 119.9° |
| C12 | C11 | C14 | 120.3° | 120.0° |
| C12 | C11 | H8 | 119.9° | 120.0° |
| C11 | C12 | H9 | 120.1° | 120.0° |
| C14 | C11 | H8 | 119.9° | 120.0° |
| C11 | C14 | H11 | 119.7° | 120.0° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.4° | 109.4° |
| H14 | C17 | H16 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.4° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.4° |
| H18 | C19 | H20 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | S01 | H21 | 180.0° | 179.9° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C22 | C21 | S01 | C20 | 0.4° | 0.2° |
| C21 | C22 | C23 | C20 | 0.1° | 0.2° |
| C21 | C22 | C23 | H23 | 179.9° | 179.9° |
| S01 | C21 | C22 | C23 | 0.4° | 0.0° |
| C21 | S01 | C20 | C23 | 0.3° | 0.3° |
| C21 | S01 | C20 | C18 | 179.9° | 180.0° |
| S01 | C21 | C22 | H22 | 179.6° | 180.0° |
| C22 | C23 | C20 | S01 | 0.1° | 0.3° |
| C22 | C23 | C20 | H23 | 180.0° | 179.9° |
| C22 | C23 | C20 | C18 | 179.7° | 180.0° |
| C23 | C22 | C21 | H21 | 179.6° | 180.0° |
| S01 | C20 | C23 | C18 | 179.5° | 179.7° |
| S01 | C20 | C18 | C19 | 160.7° | 74.3° |
| S01 | C20 | C18 | N03 | 78.7° | 45.7° |
| S01 | C20 | C18 | H17 | 41.7° | 165.7° |
| C20 | S01 | C21 | H21 | 179.6° | 179.9° |
| S01 | C20 | C23 | H23 | 179.9° | 179.8° |
| C23 | C20 | C18 | C19 | 19.8° | 105.3° |
| C23 | C20 | C18 | N03 | 100.7° | 134.6° |
| C23 | C20 | C18 | H17 | 138.8° | 14.6° |
| C20 | C23 | C22 | H22 | 179.8° | 179.8° |
| C20 | C18 | C19 | N03 | 119.1° | 120.0° |
| C20 | C18 | C19 | H17 | 118.9° | 120.0° |
| C20 | C18 | N03 | H17 | 119.9° | 120.0° |
| C20 | C18 | N03 | C16 | 138.8° | 60.2° |
| C20 | C18 | N03 | C17 | 99.4° | 175.9° |
| C20 | C18 | C19 | H18 | 180.0° | 60.0° |
| C20 | C18 | C19 | H19 | 60.0° | 60.0° |
| C20 | C18 | C19 | H20 | 60.0° | 180.0° |
| C18 | C20 | C23 | H23 | 0.3° | 0.1° |
| C19 | C18 | N03 | H17 | 121.5° | 120.0° |
| C19 | C18 | N03 | C16 | 102.5° | 179.8° |
| C19 | C18 | N03 | C17 | 19.3° | 55.8° |
| C18 | C19 | H18 | H19 | 120.0° | 120.0° |
| C18 | C19 | H18 | H20 | 120.0° | 120.1° |
| C18 | C19 | H19 | H20 | 120.0° | 120.1° |
| C18 | N03 | C16 | C17 | 121.6° | 123.9° |
| C18 | N03 | C16 | C15 | 35.3° | 170.0° |
| C18 | N03 | C16 | H12 | 84.7° | 50.0° |
| C18 | N03 | C16 | H13 | 155.4° | 70.0° |
| C18 | N03 | C17 | H14 | 180.0° | 53.9° |
| C18 | N03 | C17 | H15 | 60.0° | 173.9° |
| C18 | N03 | C17 | H16 | 60.0° | 66.2° |
| N03 | C18 | C19 | H18 | 60.9° | 60.0° |
| N03 | C18 | C19 | H19 | 59.1° | 180.0° |
| N03 | C18 | C19 | H20 | 179.1° | 60.0° |
| N01 | O01 | C15 | C16 | 179.6° | 179.8° |
| N01 | O01 | C15 | N02 | 0.4° | 0.1° |
| O01 | N01 | C09 | C07 | 179.6° | 180.0° |
| O01 | N01 | C09 | N02 | 0.2° | 0.2° |
| C15 | O01 | N01 | C09 | 0.4° | 0.1° |
| O01 | C15 | C16 | N03 | 96.4° | 90.3° |
| O01 | C15 | C16 | N02 | 179.1° | 179.7° |
| O01 | C15 | N02 | C09 | 0.2° | 0.2° |
| O01 | C15 | C16 | H12 | 23.6° | 29.7° |
| O01 | C15 | C16 | H13 | 143.5° | 149.7° |
| N01 | C09 | N02 | C15 | 0.0° | 0.3° |
| N01 | C09 | C07 | N02 | 179.3° | 179.7° |
| N01 | C09 | C07 | C04 | 107.7° | 59.7° |
| N01 | C09 | C07 | C08 | 127.8° | 60.3° |
| N01 | C09 | C07 | H6 | 10.3° | 179.7° |
| C05 | C06 | C01 | H5 | 180.0° | 179.5° |
| C06 | C05 | C04 | H4 | 180.0° | 179.7° |
| C05 | C06 | C01 | C02 | 0.4° | 0.5° |
| C06 | C05 | C04 | C03 | 0.4° | 0.3° |
| C06 | C05 | C04 | C07 | 179.9° | 179.7° |
| C05 | C06 | C01 | H1 | 179.6° | 179.7° |
| C01 | C06 | C05 | C04 | 0.5° | 0.5° |
| C06 | C01 | C02 | H1 | 180.0° | 179.8° |
| C06 | C01 | C02 | C03 | 0.2° | 0.3° |
| C06 | C01 | C02 | H2 | 179.8° | 179.8° |
| C01 | C06 | C05 | H4 | 179.5° | 179.7° |
| N03 | C16 | C15 | H12 | 120.0° | 120.0° |
| N03 | C16 | C15 | H13 | 120.0° | 120.0° |
| N03 | C16 | C15 | N02 | 82.6° | 90.0° |
| N03 | C16 | H12 | H13 | 119.9° | 120.0° |
| C16 | N03 | C17 | H14 | 57.8° | 70.0° |
| C16 | N03 | C17 | H15 | 177.7° | 50.0° |
| C16 | N03 | C17 | H16 | 62.3° | 169.9° |
| C16 | N03 | C18 | H17 | 19.0° | 59.8° |
| C17 | N03 | C16 | C15 | 86.3° | 66.1° |
| C17 | N03 | C16 | H12 | 153.7° | 173.9° |
| C17 | N03 | C16 | H13 | 33.7° | 53.9° |
| N03 | C17 | H14 | H15 | 120.0° | 119.9° |
| N03 | C17 | H14 | H16 | 120.0° | 120.1° |
| N03 | C17 | H15 | H16 | 120.0° | 120.0° |
| C17 | N03 | C18 | H17 | 140.7° | 64.2° |
| C05 | C04 | C07 | C09 | 129.6° | 52.6° |
| C05 | C04 | C03 | C07 | 179.5° | 180.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C07 | C08 | 107.2° | 67.4° |
| C05 | C04 | C03 | H3 | 179.8° | 180.0° |
| C04 | C05 | C06 | H5 | 179.5° | 180.0° |
| C05 | C04 | C07 | H6 | 11.7° | 172.6° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H2 | 180.0° | 179.9° |
| C01 | C02 | C03 | H3 | 180.0° | 180.0° |
| C02 | C01 | C06 | H5 | 179.6° | 180.0° |
| C16 | C15 | N02 | C09 | 179.4° | 179.9° |
| C15 | C16 | H12 | H13 | 120.0° | 120.0° |
| C15 | N02 | C09 | C07 | 179.4° | 180.0° |
| N02 | C15 | C16 | H12 | 157.3° | 150.0° |
| N02 | C15 | C16 | H13 | 37.4° | 29.9° |
| C09 | C07 | C04 | C03 | 49.9° | 127.4° |
| C09 | C07 | C04 | C08 | 123.1° | 120.0° |
| C09 | C07 | C04 | H6 | 117.9° | 120.0° |
| C09 | C07 | C08 | H6 | 117.4° | 120.0° |
| C09 | C07 | C08 | C13 | 38.9° | 127.4° |
| C09 | C07 | C08 | C10 | 141.3° | 52.3° |
| N02 | C09 | C07 | C04 | 73.0° | 120.0° |
| N02 | C09 | C07 | C08 | 51.6° | 120.0° |
| N02 | C09 | C07 | H6 | 169.0° | 0.1° |
| C04 | C03 | C02 | H3 | 180.0° | 180.0° |
| C03 | C04 | C07 | C08 | 73.2° | 112.6° |
| C04 | C03 | C02 | H2 | 179.9° | 179.9° |
| C03 | C04 | C05 | H4 | 179.6° | 180.0° |
| C03 | C04 | C07 | H6 | 167.8° | 7.4° |
| C07 | C04 | C03 | C02 | 179.7° | 180.0° |
| C04 | C07 | C08 | H6 | 119.1° | 120.0° |
| C04 | C07 | C08 | C13 | 162.4° | 112.6° |
| C04 | C07 | C08 | C10 | 17.8° | 67.7° |
| C07 | C04 | C03 | H3 | 0.3° | 0.0° |
| C07 | C04 | C05 | H4 | 0.1° | 0.0° |
| C03 | C02 | C01 | H1 | 179.8° | 180.0° |
| C07 | C08 | C13 | C10 | 179.8° | 179.7° |
| C07 | C08 | C13 | C12 | 179.5° | 180.0° |
| C07 | C08 | C10 | C14 | 179.8° | 180.0° |
| C07 | C08 | C10 | H7 | 0.2° | 0.0° |
| C07 | C08 | C13 | H10 | 0.5° | 0.0° |
| C08 | C13 | C12 | H10 | 180.0° | 180.0° |
| C13 | C08 | C10 | C14 | 0.0° | 0.3° |
| C08 | C13 | C12 | C11 | 0.3° | 0.0° |
| C13 | C08 | C07 | H6 | 78.5° | 7.5° |
| C13 | C08 | C10 | H7 | 180.0° | 179.8° |
| C08 | C13 | C12 | H9 | 179.7° | 179.9° |
| C10 | C08 | C13 | C12 | 0.2° | 0.3° |
| C08 | C10 | C14 | H7 | 180.0° | 179.9° |
| C08 | C10 | C14 | C11 | 0.3° | 0.1° |
| C10 | C08 | C07 | H6 | 101.3° | 172.3° |
| C10 | C08 | C13 | H10 | 179.7° | 179.7° |
| C08 | C10 | C14 | H11 | 179.8° | 179.9° |
| C13 | C12 | C11 | H9 | 180.0° | 179.9° |
| C13 | C12 | C11 | C14 | 0.1° | 0.2° |
| C13 | C12 | C11 | H8 | 179.9° | 179.9° |
| C10 | C14 | C11 | C12 | 0.2° | 0.2° |
| C10 | C14 | C11 | H11 | 180.0° | 180.0° |
| C10 | C14 | C11 | H8 | 179.8° | 180.0° |
| C12 | C11 | C14 | H8 | 180.0° | 179.8° |
| C11 | C12 | C13 | H10 | 179.7° | 180.0° |
| C12 | C11 | C14 | H11 | 179.8° | 179.8° |
| C11 | C14 | C10 | H7 | 179.8° | 180.0° |
| C14 | C11 | C12 | H9 | 179.9° | 179.8° |
| H1 | C01 | C02 | H2 | 0.2° | 0.0° |
| H1 | C01 | C06 | H5 | 0.4° | 0.2° |
| H2 | C02 | C03 | H3 | 0.0° | 0.1° |
| H4 | C05 | C06 | H5 | 0.5° | 0.2° |
| H7 | C10 | C14 | H11 | 0.2° | 0.0° |
| H8 | C11 | C12 | H9 | 0.1° | 0.0° |
| H8 | C11 | C14 | H11 | 0.1° | 0.0° |
| H9 | C12 | C13 | H10 | 0.3° | 0.1° |
| H14 | C17 | H15 | H16 | 120.0° | 120.0° |
| H17 | C18 | C19 | H18 | 61.1° | 180.0° |
| H17 | C18 | C19 | H19 | 178.9° | 60.0° |
| H17 | C18 | C19 | H20 | 58.9° | 60.0° |
| H18 | C19 | H19 | H20 | 120.0° | 119.9° |
| H21 | C21 | C22 | H22 | 0.4° | 0.0° |
| H22 | C22 | C23 | H23 | 0.2° | 0.1° |
