6ET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C22 | sing | 1.74Å | 1.76Å | |
| C22 | C21 | doub | 1.38Å | 1.36Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.36Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.35Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.35Å | Aromatic |
| C25 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.50Å | |
| C18 | C17 | sing | 1.53Å | 1.47Å | |
| C17 | N16 | sing | 1.47Å | 1.41Å | |
| S15 | C14 | doub | 1.71Å | 1.59Å | |
| N16 | C14 | sing | 1.35Å | 1.42Å | |
| C14 | N08 | sing | 1.35Å | 1.43Å | |
| N08 | C09 | sing | 1.47Å | 1.42Å | |
| N08 | C07 | sing | 1.45Å | 1.40Å | |
| C09 | C10 | sing | 1.50Å | 1.53Å | |
| C07 | C06 | sing | 1.54Å | 1.49Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C04 | sing | 1.38Å | 1.33Å | Aromatic |
| C06 | C05 | sing | 1.53Å | 1.50Å | |
| C05 | C04 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C03 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.38Å | |
| C12 | C02 | doub | 1.39Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.36Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.38Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| O13 | H131 | sing | 0.97Å | 0.95Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C22 | C21 | 120.8° | 120.0° |
| CL2 | C22 | C24 | 119.1° | 120.0° |
| C21 | C22 | C24 | 120.2° | 120.0° |
| C22 | C21 | C20 | 121.1° | 120.0° |
| C22 | C21 | H211 | 119.4° | 120.0° |
| C22 | C24 | C25 | 119.4° | 120.0° |
| C22 | C24 | H241 | 120.3° | 120.0° |
| C21 | C20 | C19 | 119.8° | 120.0° |
| C21 | C20 | H201 | 120.1° | 120.0° |
| C20 | C21 | H211 | 119.5° | 120.0° |
| C24 | C25 | C19 | 118.8° | 120.0° |
| C25 | C24 | H241 | 120.3° | 120.0° |
| C24 | C25 | H251 | 120.6° | 120.0° |
| C20 | C19 | C25 | 120.9° | 120.0° |
| C20 | C19 | C18 | 115.9° | 120.0° |
| C19 | C20 | H201 | 120.1° | 119.9° |
| C25 | C19 | C18 | 123.2° | 120.0° |
| C19 | C25 | H251 | 120.6° | 120.0° |
| C19 | C18 | C17 | 107.6° | 109.5° |
| C19 | C18 | H181 | 109.9° | 109.5° |
| C19 | C18 | H182 | 109.9° | 109.5° |
| C18 | C17 | N16 | 113.1° | 109.5° |
| C18 | C17 | H172 | 108.5° | 109.4° |
| C18 | C17 | H171 | 108.6° | 109.5° |
| C17 | C18 | H181 | 109.9° | 109.4° |
| C17 | C18 | H182 | 109.9° | 109.5° |
| C17 | N16 | C14 | 117.9° | 120.0° |
| N16 | C17 | H172 | 108.6° | 109.5° |
| N16 | C17 | H171 | 108.5° | 109.5° |
| C17 | N16 | H161 | 121.0° | 120.0° |
| S15 | C14 | N16 | 119.1° | 120.0° |
| S15 | C14 | N08 | 123.1° | 120.0° |
| N16 | C14 | N08 | 117.8° | 120.0° |
| C14 | N16 | H161 | 121.1° | 120.0° |
| C14 | N08 | C09 | 118.1° | 121.4° |
| C14 | N08 | C07 | 111.3° | 121.4° |
| C09 | N08 | C07 | 130.5° | 117.3° |
| N08 | C09 | C10 | 115.5° | 110.6° |
| N08 | C09 | H091 | 107.9° | 109.2° |
| N08 | C09 | H092 | 107.9° | 109.2° |
| N08 | C07 | C06 | 117.6° | 108.2° |
| N08 | C07 | H071 | 107.4° | 109.7° |
| N08 | C07 | H072 | 107.4° | 109.7° |
| C09 | C10 | C11 | 123.4° | 117.8° |
| C09 | C10 | C04 | 117.7° | 121.7° |
| C10 | C09 | H091 | 107.9° | 109.3° |
| C10 | C09 | H092 | 107.9° | 109.3° |
| C07 | C06 | C05 | 117.0° | 108.9° |
| C07 | C06 | H062 | 107.5° | 109.6° |
| C07 | C06 | H061 | 107.5° | 109.6° |
| C06 | C07 | H071 | 107.4° | 109.7° |
| C06 | C07 | H072 | 107.4° | 109.7° |
| C11 | C10 | C04 | 118.9° | 120.5° |
| C10 | C11 | C12 | 119.5° | 120.6° |
| C10 | C11 | H111 | 120.3° | 119.7° |
| C10 | C04 | C05 | 117.4° | 125.4° |
| C10 | C04 | C03 | 122.4° | 118.8° |
| C06 | C05 | C04 | 102.8° | 112.8° |
| C06 | C05 | H051 | 111.1° | 108.8° |
| C06 | C05 | H052 | 111.1° | 108.8° |
| C05 | C06 | H062 | 107.6° | 109.6° |
| C05 | C06 | H061 | 107.6° | 109.6° |
| C05 | C04 | C03 | 120.0° | 115.7° |
| C04 | C05 | H051 | 111.1° | 108.8° |
| C04 | C05 | H052 | 111.1° | 108.8° |
| C11 | C12 | O13 | 119.9° | 120.4° |
| C11 | C12 | C02 | 120.6° | 119.2° |
| C12 | C11 | H111 | 120.3° | 119.7° |
| C04 | C03 | C02 | 119.1° | 121.0° |
| C04 | C03 | H031 | 120.5° | 119.5° |
| O13 | C12 | C02 | 119.6° | 120.4° |
| C12 | O13 | H131 | 109.5° | 114.0° |
| C12 | C02 | C03 | 119.5° | 119.8° |
| C12 | C02 | O01 | 119.9° | 120.1° |
| C03 | C02 | O01 | 120.6° | 120.1° |
| C02 | C03 | H031 | 120.4° | 119.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 108.8° |
| H062 | C06 | H061 | 109.5° | 109.6° |
| H071 | C07 | H072 | 109.5° | 109.8° |
| H091 | C09 | H092 | 109.4° | 109.2° |
| H181 | C18 | H182 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C22 | C21 | C24 | 179.8° | 180.0° |
| CL2 | C22 | C21 | C20 | 179.7° | 180.0° |
| CL2 | C22 | C24 | C25 | 180.0° | 180.0° |
| CL2 | C22 | C21 | H211 | 0.3° | 0.0° |
| CL2 | C22 | C24 | H241 | 0.0° | 0.0° |
| C22 | C21 | C20 | H211 | 180.0° | 180.0° |
| C21 | C22 | C24 | C25 | 0.1° | 0.0° |
| C22 | C21 | C20 | C19 | 0.6° | 0.0° |
| C22 | C21 | C20 | H201 | 179.4° | 179.7° |
| C21 | C22 | C24 | H241 | 179.8° | 180.0° |
| C24 | C22 | C21 | C20 | 0.5° | 0.0° |
| C22 | C24 | C25 | H241 | 180.0° | 180.0° |
| C22 | C24 | C25 | C19 | 0.1° | 0.0° |
| C24 | C22 | C21 | H211 | 179.5° | 180.0° |
| C22 | C24 | C25 | H251 | 179.8° | 180.0° |
| C21 | C20 | C19 | H201 | 180.0° | 179.7° |
| C21 | C20 | C19 | C25 | 0.3° | 0.0° |
| C21 | C20 | C19 | C18 | 179.9° | 179.7° |
| C24 | C25 | C19 | C20 | 0.1° | 0.0° |
| C24 | C25 | C19 | H251 | 180.0° | 180.0° |
| C24 | C25 | C19 | C18 | 179.5° | 179.7° |
| C20 | C19 | C25 | C18 | 179.6° | 179.7° |
| C20 | C19 | C18 | C17 | 57.4° | 90.0° |
| C19 | C20 | C21 | H211 | 179.4° | 180.0° |
| C20 | C19 | C18 | H181 | 177.2° | 30.0° |
| C20 | C19 | C18 | H182 | 62.3° | 150.0° |
| C20 | C19 | C25 | H251 | 179.9° | 180.0° |
| C25 | C19 | C18 | C17 | 122.9° | 90.3° |
| C25 | C19 | C20 | H201 | 179.7° | 179.7° |
| C19 | C25 | C24 | H241 | 179.9° | 180.0° |
| C25 | C19 | C18 | H181 | 3.2° | 149.8° |
| C25 | C19 | C18 | H182 | 117.4° | 29.8° |
| C19 | C18 | C17 | H181 | 119.7° | 120.0° |
| C19 | C18 | C17 | H182 | 119.7° | 120.0° |
| C19 | C18 | C17 | N16 | 167.2° | 180.0° |
| C19 | C18 | C17 | H172 | 46.6° | 60.0° |
| C19 | C18 | C17 | H171 | 72.3° | 60.0° |
| C18 | C19 | C20 | H201 | 0.1° | 0.0° |
| C19 | C18 | H181 | H182 | 120.9° | 120.0° |
| C18 | C19 | C25 | H251 | 0.5° | 0.3° |
| C18 | C17 | N16 | H172 | 120.5° | 120.0° |
| C18 | C17 | N16 | H171 | 120.6° | 120.0° |
| C18 | C17 | N16 | C14 | 81.4° | 180.0° |
| C18 | C17 | H172 | H171 | 118.3° | 120.0° |
| C18 | C17 | N16 | H161 | 98.5° | 0.0° |
| C17 | C18 | H181 | H182 | 120.9° | 120.0° |
| C17 | N16 | C14 | S15 | 3.1° | 0.0° |
| C17 | N16 | C14 | H161 | 180.0° | 180.0° |
| C17 | N16 | C14 | N08 | 178.5° | 180.0° |
| N16 | C17 | H172 | H171 | 118.3° | 120.0° |
| N16 | C17 | C18 | H181 | 73.1° | 60.0° |
| N16 | C17 | C18 | H182 | 47.5° | 60.0° |
| S15 | C14 | N16 | N08 | 178.3° | 180.0° |
| S15 | C14 | N08 | C09 | 1.0° | 180.0° |
| S15 | C14 | N08 | C07 | 178.9° | 0.0° |
| S15 | C14 | N16 | H161 | 176.8° | 179.9° |
| N16 | C14 | N08 | C09 | 179.3° | 0.0° |
| N16 | C14 | N08 | C07 | 2.8° | 180.0° |
| C14 | N16 | C17 | H172 | 39.1° | 60.0° |
| C14 | N16 | C17 | H171 | 158.0° | 60.0° |
| C14 | N08 | C09 | C07 | 177.4° | 180.0° |
| C14 | N08 | C09 | C10 | 155.2° | 88.7° |
| C14 | N08 | C07 | C06 | 158.3° | 148.0° |
| C14 | N08 | C07 | H071 | 37.1° | 92.3° |
| C14 | N08 | C07 | H072 | 80.5° | 28.3° |
| C14 | N08 | C09 | H091 | 34.3° | 31.6° |
| C14 | N08 | C09 | H092 | 83.9° | 151.0° |
| N08 | C14 | N16 | H161 | 1.5° | 0.0° |
| N08 | C09 | C10 | H091 | 120.9° | 120.2° |
| N08 | C09 | C10 | H092 | 120.9° | 120.3° |
| C09 | N08 | C07 | C06 | 19.2° | 32.0° |
| N08 | C09 | C10 | C11 | 119.6° | 132.7° |
| N08 | C09 | C10 | C04 | 63.2° | 49.5° |
| C09 | N08 | C07 | H071 | 140.4° | 87.7° |
| C09 | N08 | C07 | H072 | 102.0° | 151.7° |
| N08 | C09 | H091 | H092 | 117.2° | 119.4° |
| C07 | N08 | C09 | C10 | 27.5° | 91.3° |
| N08 | C07 | C06 | H071 | 121.2° | 119.7° |
| N08 | C07 | C06 | H072 | 121.2° | 119.7° |
| N08 | C07 | C06 | C05 | 12.0° | 60.8° |
| N08 | C07 | C06 | H062 | 133.1° | 59.0° |
| N08 | C07 | C06 | H061 | 109.1° | 179.3° |
| N08 | C07 | H071 | H072 | 116.3° | 120.6° |
| C07 | N08 | C09 | H091 | 148.3° | 148.4° |
| C07 | N08 | C09 | H092 | 93.5° | 29.0° |
| C09 | C10 | C11 | C04 | 177.2° | 177.8° |
| C09 | C10 | C04 | C05 | 4.0° | 7.4° |
| C09 | C10 | C11 | C12 | 179.1° | 176.0° |
| C09 | C10 | C04 | C03 | 179.5° | 175.0° |
| C10 | C09 | H091 | H092 | 117.2° | 119.5° |
| C09 | C10 | C11 | H111 | 1.0° | 4.0° |
| C07 | C06 | C05 | H062 | 121.1° | 119.8° |
| C07 | C06 | C05 | H061 | 121.1° | 119.9° |
| C07 | C06 | C05 | C04 | 80.5° | 87.3° |
| C07 | C06 | C05 | H051 | 38.4° | 151.8° |
| C07 | C06 | C05 | H052 | 160.6° | 33.5° |
| C07 | C06 | H062 | H061 | 116.6° | 120.3° |
| C06 | C07 | H071 | H072 | 116.3° | 120.7° |
| C11 | C10 | C04 | C05 | 178.6° | 174.9° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C11 | C10 | C04 | C03 | 3.1° | 2.8° |
| C10 | C11 | C12 | O13 | 179.5° | 179.9° |
| C10 | C11 | C12 | C02 | 0.3° | 0.0° |
| C11 | C10 | C09 | H091 | 1.3° | 12.5° |
| C11 | C10 | C09 | H092 | 119.5° | 107.0° |
| C10 | C04 | C05 | C06 | 78.5° | 31.2° |
| C10 | C04 | C05 | C03 | 175.6° | 177.7° |
| C04 | C10 | C11 | C12 | 1.9° | 1.9° |
| C10 | C04 | C03 | C02 | 2.7° | 1.9° |
| C10 | C04 | C03 | H031 | 177.3° | 178.1° |
| C10 | C04 | C05 | H051 | 40.4° | 152.1° |
| C10 | C04 | C05 | H052 | 162.6° | 89.6° |
| C04 | C10 | C09 | H091 | 175.9° | 169.7° |
| C04 | C10 | C09 | H092 | 57.7° | 70.8° |
| C04 | C10 | C11 | H111 | 178.1° | 178.2° |
| C06 | C05 | C04 | H051 | 118.9° | 120.8° |
| C06 | C05 | C04 | H052 | 118.9° | 120.8° |
| C06 | C05 | C04 | C03 | 97.1° | 151.1° |
| C06 | C05 | H051 | H052 | 123.1° | 118.4° |
| C05 | C06 | H062 | H061 | 116.6° | 120.2° |
| C05 | C06 | C07 | H071 | 109.2° | 179.5° |
| C05 | C06 | C07 | H072 | 133.2° | 58.8° |
| C05 | C04 | C03 | C02 | 178.1° | 176.0° |
| C05 | C04 | C03 | H031 | 1.9° | 4.1° |
| C04 | C05 | H051 | H052 | 123.1° | 118.4° |
| C04 | C05 | C06 | H062 | 158.4° | 32.5° |
| C04 | C05 | C06 | H061 | 40.6° | 152.8° |
| C11 | C12 | O13 | C02 | 179.7° | 179.9° |
| C11 | C12 | C02 | C03 | 0.2° | 0.9° |
| C11 | C12 | C02 | O01 | 179.8° | 179.1° |
| C11 | C12 | O13 | H131 | 180.0° | 90.0° |
| C04 | C03 | C02 | C12 | 1.0° | 0.1° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | O01 | 179.0° | 180.0° |
| C03 | C04 | C05 | H051 | 144.0° | 30.2° |
| C03 | C04 | C05 | H052 | 21.8° | 88.2° |
| O13 | C12 | C02 | C03 | 179.9° | 179.0° |
| O13 | C12 | C02 | O01 | 0.1° | 1.0° |
| O13 | C12 | C11 | H111 | 0.5° | 0.1° |
| C12 | C02 | C03 | O01 | 180.0° | 179.9° |
| C12 | C02 | O01 | H011 | 180.0° | 90.0° |
| C12 | C02 | C03 | H031 | 179.0° | 179.9° |
| C02 | C12 | C11 | H111 | 179.8° | 180.0° |
| C02 | C12 | O13 | H131 | 0.3° | 89.9° |
| C03 | C02 | O01 | H011 | 0.0° | 90.0° |
| O01 | C02 | C03 | H031 | 1.0° | 0.1° |
| H172 | C17 | N16 | H161 | 140.9° | 119.9° |
| H172 | C17 | C18 | H181 | 166.3° | 180.0° |
| H172 | C17 | C18 | H182 | 73.1° | 60.0° |
| H171 | C17 | N16 | H161 | 22.0° | 120.0° |
| H171 | C17 | C18 | H181 | 47.4° | 60.0° |
| H171 | C17 | C18 | H182 | 168.0° | 180.0° |
| H201 | C20 | C21 | H211 | 0.6° | 0.3° |
| H241 | C24 | C25 | H251 | 0.2° | 0.0° |
| H051 | C05 | C06 | H062 | 82.6° | 88.3° |
| H051 | C05 | C06 | H061 | 159.5° | 31.9° |
| H052 | C05 | C06 | H062 | 39.5° | 153.3° |
| H052 | C05 | C06 | H061 | 78.3° | 86.5° |
| H062 | C06 | C07 | H071 | 11.9° | 60.6° |
| H062 | C06 | C07 | H072 | 105.7° | 178.7° |
| H061 | C06 | C07 | H071 | 129.8° | 59.6° |
| H061 | C06 | C07 | H072 | 12.1° | 61.0° |
