T1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | CL01 | sing | 1.74Å | 1.79Å | |
| C03 | C02 | doub | 1.38Å | 1.53Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.45Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.49Å | Aromatic |
| N08 | C07 | sing | 1.47Å | 1.35Å | |
| C09 | N08 | sing | 1.47Å | 1.37Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| O11 | C10 | sing | 1.43Å | 1.43Å | |
| C12 | O11 | sing | 1.43Å | 1.37Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| C14 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| N08 | C13 | sing | 1.47Å | 1.42Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | C03 | 118.6° | 120.0° |
| CL01 | C02 | C14 | 121.3° | 120.0° |
| C02 | C03 | C04 | 120.3° | 120.0° |
| C03 | C02 | C14 | 120.1° | 120.0° |
| C02 | C03 | H031 | 119.9° | 120.0° |
| C03 | C04 | C05 | 119.7° | 120.1° |
| C04 | C03 | H031 | 119.9° | 120.1° |
| C03 | C04 | H041 | 120.2° | 120.0° |
| C04 | C05 | C06 | 120.3° | 120.0° |
| C05 | C04 | H041 | 120.1° | 120.0° |
| C04 | C05 | H051 | 119.9° | 120.1° |
| C05 | C06 | C07 | 119.2° | 120.0° |
| C05 | C06 | C14 | 120.1° | 120.0° |
| C06 | C05 | H051 | 119.9° | 119.9° |
| C07 | N08 | C09 | 114.6° | 111.0° |
| N08 | C07 | C06 | 111.7° | 109.5° |
| C07 | N08 | C13 | 110.8° | 111.0° |
| N08 | C07 | H071 | 108.9° | 109.5° |
| N08 | C07 | H072 | 108.9° | 109.4° |
| N08 | C09 | C10 | 116.0° | 109.2° |
| C09 | N08 | C13 | 110.4° | 110.7° |
| N08 | C09 | H091 | 107.8° | 109.5° |
| N08 | C09 | H092 | 107.8° | 109.6° |
| C09 | C10 | O11 | 115.9° | 109.3° |
| C09 | C10 | H101 | 107.8° | 109.5° |
| C09 | C10 | H102 | 107.9° | 109.6° |
| C10 | C09 | H091 | 107.8° | 109.5° |
| C10 | C09 | H092 | 107.8° | 109.5° |
| C10 | O11 | C12 | 117.9° | 113.7° |
| O11 | C10 | H101 | 107.8° | 109.5° |
| O11 | C10 | H102 | 107.8° | 109.5° |
| O11 | C12 | C13 | 115.0° | 109.3° |
| O11 | C12 | H121 | 108.1° | 109.6° |
| O11 | C12 | H122 | 108.1° | 109.5° |
| C12 | C13 | N08 | 110.9° | 109.2° |
| C12 | C13 | H131 | 109.1° | 109.5° |
| C12 | C13 | H132 | 109.1° | 109.5° |
| C13 | C12 | H121 | 108.1° | 109.5° |
| C13 | C12 | H122 | 108.1° | 109.5° |
| C07 | C06 | C14 | 120.7° | 120.0° |
| C06 | C07 | H071 | 108.9° | 109.5° |
| C06 | C07 | H072 | 108.9° | 109.5° |
| C06 | C14 | C02 | 119.5° | 120.0° |
| C06 | C14 | H141 | 120.2° | 120.0° |
| C02 | C14 | H141 | 120.2° | 120.0° |
| N08 | C13 | H131 | 109.1° | 109.6° |
| N08 | C13 | H132 | 109.1° | 109.5° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H131 | C13 | H132 | 109.4° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.6° |
| H121 | C12 | H122 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | C03 | C14 | 179.6° | 179.7° |
| CL01 | C02 | C03 | C04 | 179.6° | 180.0° |
| CL01 | C02 | C14 | C06 | 179.5° | 179.8° |
| CL01 | C02 | C03 | H031 | 0.4° | 0.1° |
| CL01 | C02 | C14 | H141 | 0.5° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C14 | C06 | 0.2° | 0.5° |
| C02 | C03 | C04 | H041 | 179.8° | 180.0° |
| C03 | C02 | C14 | H141 | 179.8° | 179.8° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.0° |
| C04 | C03 | C02 | C14 | 0.1° | 0.3° |
| C03 | C04 | C05 | H051 | 179.7° | 180.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 179.5° | 180.0° |
| C04 | C05 | C06 | C14 | 0.4° | 0.3° |
| C05 | C04 | C03 | H031 | 179.9° | 180.0° |
| C05 | C06 | C07 | N08 | 84.8° | 90.0° |
| C05 | C06 | C07 | C14 | 179.8° | 179.8° |
| C05 | C06 | C14 | C02 | 0.3° | 0.5° |
| C06 | C05 | C04 | H041 | 179.7° | 180.0° |
| C05 | C06 | C07 | H071 | 35.5° | 150.0° |
| C05 | C06 | C07 | H072 | 154.9° | 30.0° |
| C05 | C06 | C14 | H141 | 179.7° | 179.8° |
| C07 | N08 | C09 | C13 | 125.9° | 123.7° |
| C07 | N08 | C09 | C10 | 177.1° | 177.6° |
| C07 | N08 | C13 | C12 | 172.2° | 177.6° |
| N08 | C07 | C06 | H071 | 120.3° | 120.0° |
| N08 | C07 | C06 | H072 | 120.3° | 120.0° |
| N08 | C07 | C06 | C14 | 95.0° | 89.8° |
| C07 | N08 | C13 | H131 | 67.6° | 62.4° |
| C07 | N08 | C13 | H132 | 51.9° | 57.7° |
| N08 | C07 | H071 | H072 | 119.0° | 119.9° |
| C07 | N08 | C09 | H091 | 56.1° | 57.8° |
| C07 | N08 | C09 | H092 | 62.0° | 62.5° |
| N08 | C09 | C10 | H091 | 121.0° | 119.9° |
| N08 | C09 | C10 | H092 | 121.0° | 120.0° |
| N08 | C09 | C10 | O11 | 32.6° | 56.9° |
| C09 | N08 | C13 | C12 | 59.8° | 58.7° |
| C09 | N08 | C07 | C06 | 72.8° | 170.0° |
| N08 | C09 | C10 | H101 | 153.5° | 176.8° |
| N08 | C09 | C10 | H102 | 88.4° | 63.1° |
| C09 | N08 | C13 | H131 | 60.4° | 61.3° |
| C09 | N08 | C13 | H132 | 180.0° | 178.6° |
| C09 | N08 | C07 | H071 | 47.5° | 70.0° |
| C09 | N08 | C07 | H072 | 166.9° | 50.0° |
| N08 | C09 | H091 | H092 | 117.0° | 120.2° |
| C09 | C10 | O11 | H101 | 120.9° | 119.9° |
| C09 | C10 | O11 | H102 | 121.0° | 120.0° |
| C09 | C10 | O11 | C12 | 23.5° | 58.7° |
| C10 | C09 | N08 | C13 | 51.2° | 58.7° |
| C09 | C10 | H101 | H102 | 117.1° | 120.2° |
| C10 | C09 | H091 | H092 | 117.0° | 120.1° |
| C10 | O11 | C12 | C13 | 33.5° | 58.7° |
| O11 | C10 | H101 | H102 | 117.0° | 120.1° |
| O11 | C10 | C09 | H091 | 88.4° | 176.8° |
| O11 | C10 | C09 | H092 | 153.5° | 63.1° |
| C10 | O11 | C12 | H121 | 154.3° | 61.3° |
| C10 | O11 | C12 | H122 | 87.3° | 178.6° |
| O11 | C12 | C13 | H121 | 120.8° | 120.0° |
| O11 | C12 | C13 | H122 | 120.8° | 119.9° |
| O11 | C12 | C13 | N08 | 51.9° | 56.9° |
| C12 | O11 | C10 | H101 | 144.5° | 178.6° |
| C12 | O11 | C10 | H102 | 97.4° | 61.3° |
| O11 | C12 | C13 | H131 | 68.3° | 63.1° |
| O11 | C12 | C13 | H132 | 172.1° | 176.8° |
| O11 | C12 | H121 | H122 | 117.5° | 120.1° |
| C12 | C13 | N08 | H131 | 120.2° | 120.0° |
| C12 | C13 | N08 | H132 | 120.2° | 119.9° |
| C12 | C13 | H131 | H132 | 119.3° | 120.1° |
| C13 | C12 | H121 | H122 | 117.5° | 120.0° |
| C07 | C06 | C14 | C02 | 179.5° | 179.8° |
| C06 | C07 | N08 | C13 | 161.6° | 66.4° |
| C07 | C06 | C05 | H051 | 0.5° | 0.0° |
| C06 | C07 | H071 | H072 | 119.0° | 120.1° |
| C07 | C06 | C14 | H141 | 0.5° | 0.0° |
| C06 | C14 | C02 | H141 | 180.0° | 179.7° |
| C14 | C06 | C05 | H051 | 179.6° | 179.8° |
| C14 | C06 | C07 | H071 | 144.7° | 30.2° |
| C14 | C06 | C07 | H072 | 25.3° | 150.3° |
| C14 | C02 | C03 | H031 | 179.9° | 179.8° |
| N08 | C13 | H131 | H132 | 119.3° | 120.1° |
| C13 | N08 | C07 | H071 | 78.1° | 53.6° |
| C13 | N08 | C07 | H072 | 41.2° | 173.6° |
| C13 | N08 | C09 | H091 | 69.8° | 178.5° |
| C13 | N08 | C09 | H092 | 172.1° | 61.2° |
| N08 | C13 | C12 | H121 | 172.7° | 63.1° |
| N08 | C13 | C12 | H122 | 68.9° | 176.8° |
| H101 | C10 | C09 | H091 | 32.6° | 63.3° |
| H101 | C10 | C09 | H092 | 85.5° | 56.8° |
| H102 | C10 | C09 | H091 | 150.7° | 56.8° |
| H102 | C10 | C09 | H092 | 32.6° | 177.0° |
| H131 | C13 | C12 | H121 | 52.5° | 176.9° |
| H131 | C13 | C12 | H122 | 170.9° | 56.9° |
| H132 | C13 | C12 | H121 | 67.1° | 56.8° |
| H132 | C13 | C12 | H122 | 51.3° | 63.2° |
| H031 | C03 | C04 | H041 | 0.1° | 0.0° |
| H041 | C04 | C05 | H051 | 0.3° | 0.0° |
