T0S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| O03 | C02 | doub | 1.21Å | 1.18Å | |
| N04 | C02 | sing | 1.35Å | 1.46Å | |
| C05 | N04 | sing | 1.46Å | 1.46Å | |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| S12 | C09 | sing | 1.76Å | 1.81Å | |
| O13 | S12 | doub | 1.42Å | 1.46Å | |
| O14 | S12 | doub | 1.42Å | 1.47Å | |
| N15 | S12 | sing | 1.66Å | 1.70Å | |
| C06 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 117.9° | 120.0° |
| C01 | C02 | N04 | 123.1° | 120.0° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| O03 | C02 | N04 | 119.0° | 120.0° |
| C02 | N04 | C05 | 121.5° | 120.0° |
| C02 | N04 | H041 | 119.2° | 120.1° |
| N04 | C05 | C06 | 117.2° | 109.5° |
| N04 | C05 | H051 | 107.5° | 109.5° |
| N04 | C05 | H052 | 107.5° | 109.5° |
| C05 | N04 | H041 | 119.2° | 120.0° |
| C05 | C06 | C07 | 120.2° | 120.0° |
| C05 | C06 | C11 | 119.7° | 120.0° |
| C06 | C05 | H051 | 107.5° | 109.4° |
| C06 | C05 | H052 | 107.5° | 109.5° |
| C06 | C07 | C08 | 119.5° | 120.0° |
| C07 | C06 | C11 | 120.0° | 120.0° |
| C06 | C07 | H071 | 120.3° | 120.0° |
| C07 | C08 | C09 | 119.9° | 120.0° |
| C08 | C07 | H071 | 120.2° | 120.0° |
| C07 | C08 | H081 | 120.1° | 120.0° |
| C08 | C09 | C10 | 120.2° | 120.0° |
| C08 | C09 | S12 | 121.6° | 120.0° |
| C09 | C08 | H081 | 120.1° | 120.0° |
| C11 | C10 | C09 | 119.8° | 120.0° |
| C10 | C11 | C06 | 120.6° | 120.0° |
| C11 | C10 | H101 | 120.1° | 120.0° |
| C10 | C11 | H111 | 119.7° | 120.0° |
| C10 | C09 | S12 | 118.2° | 120.1° |
| C09 | C10 | H101 | 120.1° | 119.9° |
| C09 | S12 | O13 | 111.8° | 106.4° |
| C09 | S12 | O14 | 111.3° | 106.4° |
| C09 | S12 | N15 | 110.8° | 107.2° |
| O13 | S12 | O14 | 102.2° | 123.2° |
| O13 | S12 | N15 | 109.3° | 106.4° |
| O14 | S12 | N15 | 111.2° | 106.4° |
| S12 | N15 | H152 | 109.5° | 120.0° |
| S12 | N15 | H151 | 109.5° | 120.0° |
| C06 | C11 | H111 | 119.7° | 120.0° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.4° |
| H152 | N15 | H151 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | N04 | 178.6° | 179.9° |
| C01 | C02 | N04 | C05 | 2.3° | 179.9° |
| C02 | C01 | H013 | H011 | 120.0° | 119.9° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | N04 | H041 | 177.7° | 0.1° |
| O03 | C02 | N04 | C05 | 179.2° | 0.0° |
| O03 | C02 | C01 | H013 | 0.0° | 180.0° |
| O03 | C02 | C01 | H011 | 120.0° | 60.1° |
| O03 | C02 | C01 | H012 | 120.0° | 59.9° |
| O03 | C02 | N04 | H041 | 0.9° | 180.0° |
| C02 | N04 | C05 | H041 | 180.0° | 180.0° |
| C02 | N04 | C05 | C06 | 133.9° | 180.0° |
| N04 | C02 | C01 | H013 | 178.5° | 0.1° |
| N04 | C02 | C01 | H011 | 61.5° | 120.0° |
| N04 | C02 | C01 | H012 | 58.5° | 120.0° |
| C02 | N04 | C05 | H051 | 12.8° | 60.0° |
| C02 | N04 | C05 | H052 | 105.0° | 60.0° |
| N04 | C05 | C06 | H051 | 121.1° | 120.0° |
| N04 | C05 | C06 | H052 | 121.1° | 120.1° |
| N04 | C05 | C06 | C07 | 122.9° | 89.9° |
| N04 | C05 | C06 | C11 | 59.8° | 90.0° |
| N04 | C05 | H051 | H052 | 116.5° | 120.0° |
| C05 | C06 | C07 | C11 | 177.3° | 179.9° |
| C05 | C06 | C07 | C08 | 178.4° | 179.7° |
| C05 | C06 | C11 | C10 | 178.3° | 180.0° |
| C06 | C05 | H051 | H052 | 116.5° | 120.0° |
| C05 | C06 | C07 | H071 | 1.6° | 0.1° |
| C05 | C06 | C11 | H111 | 1.7° | 0.0° |
| C06 | C05 | N04 | H041 | 46.0° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C06 | C07 | C08 | C09 | 0.6° | 0.5° |
| C07 | C06 | C11 | C10 | 1.0° | 0.1° |
| C07 | C06 | C05 | H051 | 1.8° | 30.1° |
| C07 | C06 | C05 | H052 | 116.0° | 150.0° |
| C06 | C07 | C08 | H081 | 179.4° | 179.9° |
| C07 | C06 | C11 | H111 | 179.0° | 179.9° |
| C07 | C08 | C09 | H081 | 180.0° | 179.4° |
| C07 | C08 | C09 | C10 | 0.0° | 0.5° |
| C07 | C08 | C09 | S12 | 180.0° | 179.5° |
| C08 | C07 | C06 | C11 | 1.1° | 0.2° |
| C08 | C09 | C10 | C11 | 0.1° | 0.3° |
| C08 | C09 | C10 | S12 | 180.0° | 180.0° |
| C08 | C09 | S12 | O13 | 32.0° | 23.5° |
| C08 | C09 | S12 | O14 | 81.6° | 156.4° |
| C08 | C09 | S12 | N15 | 154.2° | 90.0° |
| C08 | C09 | C10 | H101 | 179.9° | 180.0° |
| C09 | C08 | C07 | H071 | 179.4° | 179.7° |
| C11 | C10 | C09 | H101 | 180.0° | 179.7° |
| C11 | C10 | C09 | S12 | 179.9° | 179.7° |
| C10 | C11 | C06 | H111 | 180.0° | 180.0° |
| C10 | C09 | S12 | O13 | 148.1° | 156.5° |
| C10 | C09 | S12 | O14 | 98.4° | 23.5° |
| C10 | C09 | S12 | N15 | 25.9° | 90.0° |
| C09 | C10 | C11 | C06 | 0.4° | 0.0° |
| C10 | C09 | C08 | H081 | 180.0° | 180.0° |
| C09 | C10 | C11 | H111 | 179.6° | 180.0° |
| C09 | S12 | O13 | O14 | 119.1° | 123.0° |
| C09 | S12 | O13 | N15 | 123.1° | 114.1° |
| C09 | S12 | O14 | N15 | 124.0° | 114.1° |
| S12 | C09 | C10 | H101 | 0.2° | 0.0° |
| S12 | C09 | C08 | H081 | 0.1° | 0.1° |
| C09 | S12 | N15 | H152 | 180.0° | 180.0° |
| C09 | S12 | N15 | H151 | 60.0° | 0.0° |
| O13 | S12 | O14 | N15 | 116.5° | 122.9° |
| O13 | S12 | N15 | H152 | 56.4° | 66.5° |
| O13 | S12 | N15 | H151 | 63.6° | 113.6° |
| O14 | S12 | N15 | H152 | 55.7° | 66.5° |
| O14 | S12 | N15 | H151 | 175.7° | 113.5° |
| S12 | N15 | H152 | H151 | 120.0° | 179.9° |
| C06 | C11 | C10 | H101 | 179.6° | 179.7° |
| C11 | C06 | C05 | H051 | 179.1° | 150.0° |
| C11 | C06 | C05 | H052 | 61.3° | 30.1° |
| C11 | C06 | C07 | H071 | 178.9° | 180.0° |
| H101 | C10 | C11 | H111 | 0.4° | 0.3° |
| H013 | C01 | H011 | H012 | 120.0° | 120.1° |
| H051 | C05 | N04 | H041 | 167.1° | 120.0° |
| H052 | C05 | N04 | H041 | 75.1° | 120.0° |
| H071 | C07 | C08 | H081 | 0.5° | 0.3° |
