T4U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | sing | 1.53Å | 1.48Å | |
| C04 | C09 | sing | 1.52Å | 1.41Å | |
| C02 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.36Å | Aromatic |
| C05 | N13 | sing | 1.45Å | 1.38Å | |
| C09 | C11 | sing | 1.37Å | 1.28Å | Aromatic |
| C03 | C10 | doub | 1.38Å | 1.28Å | Aromatic |
| N13 | C07 | sing | 1.44Å | 1.47Å | |
| C11 | C08 | sing | 1.51Å | 1.43Å | |
| C11 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | CL12 | sing | 1.74Å | 1.51Å | |
| C08 | C07 | sing | 1.53Å | 1.46Å | |
| C08 | C01 | sing | 1.53Å | 1.48Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C09 | 113.3° | 108.3° |
| C04 | C05 | N13 | 116.4° | 110.9° |
| C05 | C04 | H042 | 108.5° | 109.7° |
| C05 | C04 | H041 | 108.5° | 109.7° |
| C04 | C05 | H052 | 107.7° | 109.2° |
| C04 | C05 | H051 | 107.7° | 109.2° |
| C04 | C09 | C02 | 111.0° | 119.8° |
| C04 | C09 | C11 | 127.1° | 119.9° |
| C09 | C04 | H042 | 108.5° | 109.7° |
| C09 | C04 | H041 | 108.5° | 109.7° |
| C09 | C02 | C03 | 119.4° | 119.7° |
| C02 | C09 | C11 | 121.9° | 120.3° |
| C09 | C02 | H021 | 120.3° | 120.2° |
| C02 | C03 | C10 | 117.3° | 120.1° |
| C03 | C02 | H021 | 120.3° | 120.2° |
| C02 | C03 | H031 | 121.3° | 120.0° |
| C05 | N13 | C07 | 116.8° | 116.3° |
| N13 | C05 | H052 | 107.7° | 109.2° |
| N13 | C05 | H051 | 107.7° | 109.2° |
| C05 | N13 | H131 | 107.6° | 111.0° |
| C09 | C11 | C08 | 121.7° | 119.9° |
| C09 | C11 | C06 | 119.3° | 120.3° |
| C03 | C10 | C06 | 126.1° | 120.0° |
| C03 | C10 | CL12 | 122.4° | 119.9° |
| C10 | C03 | H031 | 121.3° | 119.9° |
| N13 | C07 | C08 | 123.4° | 110.5° |
| N13 | C07 | H072 | 105.9° | 109.9° |
| N13 | C07 | H071 | 105.9° | 108.9° |
| C07 | N13 | H131 | 107.6° | 112.0° |
| C08 | C11 | C06 | 118.9° | 119.8° |
| C11 | C08 | C07 | 113.4° | 108.3° |
| C11 | C08 | C01 | 110.2° | 109.7° |
| C11 | C08 | H081 | 108.8° | 109.7° |
| C11 | C06 | C10 | 115.9° | 119.6° |
| C11 | C06 | H061 | 122.0° | 120.2° |
| C06 | C10 | CL12 | 111.5° | 120.0° |
| C10 | C06 | H061 | 122.0° | 120.2° |
| C07 | C08 | C01 | 107.7° | 109.7° |
| C08 | C07 | H072 | 105.9° | 109.2° |
| C08 | C07 | H071 | 105.9° | 109.2° |
| C07 | C08 | H081 | 108.4° | 109.7° |
| C08 | C01 | H012 | 109.5° | 109.5° |
| C08 | C01 | H013 | 109.5° | 109.5° |
| C08 | C01 | H011 | 109.5° | 109.4° |
| C01 | C08 | H081 | 108.1° | 109.7° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.8° |
| H052 | C05 | H051 | 109.4° | 109.1° |
| H072 | C07 | H071 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C09 | H042 | 120.6° | 119.7° |
| C05 | C04 | C09 | H041 | 120.6° | 119.7° |
| C05 | C04 | C09 | C02 | 118.3° | 110.6° |
| C04 | C05 | N13 | H052 | 121.0° | 120.3° |
| C04 | C05 | N13 | H051 | 121.0° | 120.4° |
| C05 | C04 | C09 | C11 | 62.5° | 68.7° |
| C04 | C05 | N13 | C07 | 55.0° | 70.9° |
| C05 | C04 | H042 | H041 | 118.3° | 120.6° |
| C04 | C05 | H052 | H051 | 116.8° | 119.3° |
| C04 | C05 | N13 | H131 | 176.1° | 58.7° |
| C04 | C09 | C02 | C11 | 179.3° | 179.3° |
| C04 | C09 | C02 | C03 | 179.6° | 180.0° |
| C09 | C04 | C05 | N13 | 76.0° | 84.8° |
| C04 | C09 | C11 | C08 | 0.9° | 0.2° |
| C04 | C09 | C11 | C06 | 179.2° | 179.8° |
| C04 | C09 | C02 | H021 | 0.4° | 0.7° |
| C09 | C04 | H042 | H041 | 118.3° | 120.6° |
| C09 | C04 | C05 | H052 | 45.0° | 154.8° |
| C09 | C04 | C05 | H051 | 162.9° | 35.6° |
| C09 | C02 | C03 | H021 | 180.0° | 179.3° |
| C09 | C02 | C03 | C10 | 0.3° | 0.5° |
| C02 | C09 | C11 | C08 | 178.2° | 179.5° |
| C02 | C09 | C11 | C06 | 0.1° | 0.5° |
| C09 | C02 | C03 | H031 | 179.7° | 179.6° |
| C02 | C09 | C04 | H042 | 121.2° | 9.1° |
| C02 | C09 | C04 | H041 | 2.3° | 129.7° |
| C03 | C02 | C09 | C11 | 0.3° | 0.7° |
| C02 | C03 | C10 | H031 | 180.0° | 179.9° |
| C02 | C03 | C10 | C06 | 0.0° | 0.0° |
| C02 | C03 | C10 | CL12 | 177.2° | 179.8° |
| C05 | N13 | C07 | H131 | 121.1° | 129.1° |
| C05 | N13 | C07 | C08 | 52.1° | 70.9° |
| N13 | C05 | C04 | H042 | 44.5° | 155.5° |
| N13 | C05 | C04 | H041 | 163.4° | 34.9° |
| N13 | C05 | H052 | H051 | 116.9° | 119.3° |
| C05 | N13 | C07 | H072 | 69.9° | 49.7° |
| C05 | N13 | C07 | H071 | 173.9° | 169.2° |
| C09 | C11 | C08 | C06 | 178.3° | 180.0° |
| C09 | C11 | C06 | C10 | 0.2° | 0.0° |
| C09 | C11 | C08 | C07 | 57.1° | 69.4° |
| C09 | C11 | C08 | C01 | 177.9° | 50.3° |
| C11 | C09 | C02 | H021 | 179.7° | 180.0° |
| C11 | C09 | C04 | H042 | 58.1° | 171.6° |
| C11 | C09 | C04 | H041 | 177.0° | 51.0° |
| C09 | C11 | C06 | H061 | 179.8° | 180.0° |
| C09 | C11 | C08 | H081 | 63.7° | 170.9° |
| C03 | C10 | C06 | C11 | 0.2° | 0.2° |
| C03 | C10 | C06 | CL12 | 177.5° | 179.8° |
| C10 | C03 | C02 | H021 | 179.7° | 179.8° |
| C03 | C10 | C06 | H061 | 179.8° | 179.8° |
| N13 | C07 | C08 | C11 | 66.8° | 85.4° |
| N13 | C07 | C08 | H072 | 121.9° | 121.0° |
| N13 | C07 | C08 | H071 | 121.9° | 119.7° |
| N13 | C07 | C08 | C01 | 171.0° | 34.3° |
| C07 | N13 | C05 | H052 | 66.0° | 168.8° |
| C07 | N13 | C05 | H051 | 176.1° | 49.5° |
| N13 | C07 | H072 | H071 | 113.7° | 119.3° |
| N13 | C07 | C08 | H081 | 54.2° | 154.9° |
| C08 | C11 | C06 | C10 | 178.5° | 180.0° |
| C11 | C08 | C07 | C01 | 122.2° | 119.7° |
| C11 | C08 | C07 | H081 | 121.0° | 119.7° |
| C11 | C08 | C01 | H081 | 118.8° | 120.6° |
| C11 | C08 | C01 | H012 | 180.0° | 90.4° |
| C11 | C08 | C01 | H013 | 60.0° | 149.6° |
| C11 | C08 | C01 | H011 | 60.0° | 29.6° |
| C08 | C11 | C06 | H061 | 1.5° | 0.0° |
| C11 | C08 | C07 | H072 | 55.1° | 35.6° |
| C11 | C08 | C07 | H071 | 171.3° | 154.9° |
| C11 | C06 | C10 | H061 | 180.0° | 180.0° |
| C11 | C06 | C10 | CL12 | 177.3° | 180.0° |
| C06 | C11 | C08 | C07 | 124.6° | 110.6° |
| C06 | C11 | C08 | C01 | 3.8° | 129.7° |
| C06 | C11 | C08 | H081 | 114.6° | 9.1° |
| C06 | C10 | C03 | H031 | 180.0° | 180.0° |
| CL12 | C10 | C03 | H031 | 2.8° | 0.2° |
| CL12 | C10 | C06 | H061 | 2.7° | 0.0° |
| C07 | C08 | C01 | H081 | 117.0° | 120.6° |
| C07 | C08 | C01 | H012 | 55.9° | 28.4° |
| C07 | C08 | C01 | H013 | 175.8° | 91.6° |
| C07 | C08 | C01 | H011 | 64.2° | 148.4° |
| C08 | C07 | H072 | H071 | 113.7° | 119.3° |
| C08 | C07 | N13 | H131 | 173.1° | 58.3° |
| C08 | C01 | H012 | H013 | 120.0° | 120.0° |
| C08 | C01 | H012 | H011 | 120.0° | 120.0° |
| C08 | C01 | H013 | H011 | 120.0° | 119.9° |
| C01 | C08 | C07 | H072 | 67.1° | 155.3° |
| C01 | C08 | C07 | H071 | 49.1° | 85.4° |
| H012 | C01 | H013 | H011 | 120.0° | 120.1° |
| H012 | C01 | C08 | H081 | 61.1° | 149.0° |
| H013 | C01 | C08 | H081 | 58.8° | 29.0° |
| H011 | C01 | C08 | H081 | 178.8° | 91.0° |
| H021 | C02 | C03 | H031 | 0.2° | 0.3° |
| H042 | C04 | C05 | H052 | 165.5° | 35.2° |
| H042 | C04 | C05 | H051 | 76.5° | 84.1° |
| H041 | C04 | C05 | H052 | 75.6° | 85.5° |
| H041 | C04 | C05 | H051 | 42.3° | 155.3° |
| H052 | C05 | N13 | H131 | 55.1° | 61.6° |
| H051 | C05 | N13 | H131 | 62.9° | 179.2° |
| H072 | C07 | C08 | H081 | 176.1° | 84.1° |
| H072 | C07 | N13 | H131 | 51.2° | 178.8° |
| H071 | C07 | C08 | H081 | 67.7° | 35.2° |
| H071 | C07 | N13 | H131 | 65.0° | 61.6° |






