T54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.35Å | 1.47Å | |
| O03 | C02 | doub | 1.21Å | 1.21Å | |
| C04 | C02 | sing | 1.51Å | 1.57Å | |
| C05 | C04 | sing | 1.54Å | 1.34Å | |
| C06 | C05 | sing | 1.54Å | 1.61Å | |
| C07 | C06 | sing | 1.55Å | 1.57Å | |
| C08 | C07 | sing | 1.55Å | 1.36Å | |
| C09 | C08 | sing | 1.51Å | 1.55Å | |
| C10 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.33Å | 1.42Å | Aromatic |
| S12 | C11 | sing | 1.76Å | 1.75Å | Aromatic |
| C13 | S12 | sing | 1.76Å | 1.76Å | Aromatic |
| C04 | C08 | sing | 1.54Å | 1.67Å | |
| C09 | C13 | doub | 1.33Å | 1.41Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | O03 | 119.9° | 120.0° |
| N01 | C02 | C04 | 119.0° | 120.0° |
| C02 | N01 | H011 | 120.0° | 120.0° |
| C02 | N01 | H012 | 120.0° | 120.0° |
| O03 | C02 | C04 | 121.1° | 120.0° |
| C02 | C04 | C05 | 111.9° | 110.0° |
| C02 | C04 | C08 | 110.6° | 110.1° |
| C02 | C04 | H041 | 108.8° | 110.0° |
| C04 | C05 | C06 | 106.1° | 106.6° |
| C05 | C04 | C08 | 105.7° | 106.6° |
| C05 | C04 | H041 | 112.2° | 110.0° |
| C04 | C05 | H051 | 110.3° | 110.1° |
| C04 | C05 | H052 | 110.3° | 110.0° |
| C05 | C06 | C07 | 104.9° | 104.2° |
| C06 | C05 | H051 | 110.3° | 110.1° |
| C06 | C05 | H052 | 110.3° | 110.0° |
| C05 | C06 | H061 | 110.6° | 110.5° |
| C05 | C06 | H062 | 110.6° | 110.5° |
| C06 | C07 | C08 | 104.2° | 102.8° |
| C07 | C06 | H061 | 110.6° | 110.5° |
| C07 | C06 | H062 | 110.6° | 110.6° |
| C06 | C07 | H071 | 110.8° | 110.8° |
| C06 | C07 | H072 | 110.8° | 110.8° |
| C07 | C08 | C09 | 113.7° | 110.5° |
| C07 | C08 | C04 | 104.3° | 104.2° |
| C08 | C07 | H071 | 110.8° | 110.8° |
| C08 | C07 | H072 | 110.8° | 110.9° |
| C07 | C08 | H081 | 111.6° | 110.5° |
| C08 | C09 | C10 | 121.0° | 122.5° |
| C09 | C08 | C04 | 110.5° | 110.5° |
| C08 | C09 | C13 | 122.6° | 122.6° |
| C09 | C08 | H081 | 108.9° | 110.5° |
| C09 | C10 | C11 | 114.5° | 115.0° |
| C10 | C09 | C13 | 116.4° | 114.9° |
| C09 | C10 | H101 | 122.7° | 122.5° |
| C10 | C11 | S12 | 106.3° | 109.6° |
| C11 | C10 | H101 | 122.7° | 122.5° |
| C10 | C11 | H111 | 126.8° | 125.3° |
| C11 | S12 | C13 | 97.2° | 91.0° |
| S12 | C11 | H111 | 126.8° | 125.2° |
| S12 | C13 | C09 | 105.5° | 109.6° |
| S12 | C13 | H131 | 127.2° | 125.2° |
| C08 | C04 | H041 | 107.6° | 110.0° |
| C04 | C08 | H081 | 107.5° | 110.5° |
| C09 | C13 | H131 | 127.3° | 125.2° |
| H051 | C05 | H052 | 109.5° | 110.0° |
| H061 | C06 | H062 | 109.5° | 110.4° |
| H071 | C07 | H072 | 109.5° | 110.6° |
| H011 | N01 | H012 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | O03 | C04 | 179.3° | 180.0° |
| N01 | C02 | C04 | C05 | 120.4° | 149.6° |
| N01 | C02 | C04 | C08 | 122.0° | 93.2° |
| N01 | C02 | C04 | H041 | 4.0° | 28.2° |
| C02 | N01 | H011 | H012 | 179.9° | 179.9° |
| O03 | C02 | C04 | C05 | 60.2° | 30.4° |
| O03 | C02 | C04 | C08 | 57.3° | 86.8° |
| O03 | C02 | C04 | H041 | 175.3° | 151.8° |
| O03 | C02 | N01 | H011 | 0.0° | 180.0° |
| O03 | C02 | N01 | H012 | 180.0° | 0.0° |
| C02 | C04 | C05 | C08 | 120.5° | 119.3° |
| C02 | C04 | C05 | H041 | 122.6° | 121.4° |
| C02 | C04 | C05 | C06 | 98.1° | 119.3° |
| C02 | C04 | C08 | C07 | 81.8° | 95.7° |
| C02 | C04 | C08 | C09 | 40.8° | 23.0° |
| C02 | C04 | C08 | H041 | 118.7° | 121.4° |
| C02 | C04 | C05 | H051 | 142.4° | 121.4° |
| C02 | C04 | C05 | H052 | 21.3° | 0.0° |
| C02 | C04 | C08 | H081 | 159.6° | 145.6° |
| C04 | C02 | N01 | H011 | 179.4° | 0.0° |
| C04 | C02 | N01 | H012 | 0.7° | 180.0° |
| C04 | C05 | C06 | H051 | 119.5° | 119.3° |
| C04 | C05 | C06 | H052 | 119.5° | 119.3° |
| C04 | C05 | C06 | C07 | 2.3° | 23.6° |
| C05 | C04 | C08 | C07 | 39.5° | 23.6° |
| C05 | C04 | C08 | C09 | 162.1° | 142.3° |
| C05 | C04 | C08 | H041 | 120.0° | 119.3° |
| C04 | C05 | H051 | H052 | 121.6° | 121.4° |
| C04 | C05 | C06 | H061 | 121.6° | 95.1° |
| C04 | C05 | C06 | H062 | 116.9° | 142.4° |
| C05 | C04 | C08 | H081 | 79.2° | 95.1° |
| C05 | C06 | C07 | H061 | 119.3° | 118.7° |
| C05 | C06 | C07 | H062 | 119.3° | 118.8° |
| C05 | C06 | C07 | C08 | 23.3° | 37.9° |
| C06 | C05 | C04 | C08 | 22.3° | 0.0° |
| C06 | C05 | C04 | H041 | 139.3° | 119.3° |
| C06 | C05 | H051 | H052 | 121.6° | 121.4° |
| C05 | C06 | H061 | H062 | 122.1° | 122.6° |
| C05 | C06 | C07 | H071 | 142.5° | 156.3° |
| C05 | C06 | C07 | H072 | 95.8° | 80.6° |
| C06 | C07 | C08 | H071 | 119.1° | 118.4° |
| C06 | C07 | C08 | H072 | 119.1° | 118.4° |
| C06 | C07 | C08 | C09 | 156.0° | 156.6° |
| C06 | C07 | C08 | C04 | 35.5° | 38.0° |
| C07 | C06 | C05 | H051 | 117.1° | 142.9° |
| C07 | C06 | C05 | H052 | 121.8° | 95.7° |
| C07 | C06 | H061 | H062 | 122.1° | 122.7° |
| C06 | C07 | H071 | H072 | 122.4° | 123.2° |
| C06 | C07 | C08 | H081 | 80.3° | 80.8° |
| C07 | C08 | C09 | C04 | 117.0° | 114.8° |
| C07 | C08 | C09 | H081 | 125.1° | 122.6° |
| C07 | C08 | C09 | C10 | 165.3° | 141.2° |
| C07 | C08 | C04 | H081 | 118.7° | 118.7° |
| C07 | C08 | C09 | C13 | 15.6° | 38.8° |
| C07 | C08 | C04 | H041 | 159.5° | 142.9° |
| C08 | C07 | C06 | H061 | 95.9° | 80.8° |
| C08 | C07 | C06 | H062 | 142.6° | 156.7° |
| C08 | C07 | H071 | H072 | 122.4° | 123.4° |
| C08 | C09 | C10 | C13 | 179.1° | 180.0° |
| C08 | C09 | C10 | C11 | 179.6° | 179.8° |
| C08 | C09 | C13 | S12 | 179.5° | 179.7° |
| C09 | C08 | C04 | H081 | 118.7° | 122.6° |
| C08 | C09 | C10 | H101 | 0.4° | 0.0° |
| C08 | C09 | C13 | H131 | 0.4° | 0.0° |
| C09 | C08 | C04 | H041 | 77.9° | 98.4° |
| C09 | C08 | C07 | H071 | 84.8° | 85.0° |
| C09 | C08 | C07 | H072 | 36.9° | 38.2° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | S12 | 0.2° | 0.0° |
| C10 | C09 | C13 | S12 | 0.4° | 0.4° |
| C10 | C09 | C08 | C04 | 48.3° | 104.1° |
| C10 | C09 | C13 | H131 | 179.6° | 179.9° |
| C10 | C09 | C08 | H081 | 69.6° | 18.5° |
| C09 | C10 | C11 | H111 | 179.8° | 180.0° |
| C10 | C11 | S12 | H111 | 180.0° | 180.0° |
| C10 | C11 | S12 | C13 | 0.0° | 0.2° |
| C11 | C10 | C09 | C13 | 0.5° | 0.2° |
| C11 | S12 | C13 | C09 | 0.2° | 0.3° |
| S12 | C11 | C10 | H101 | 179.8° | 179.8° |
| C11 | S12 | C13 | H131 | 179.8° | 180.0° |
| S12 | C13 | C09 | H131 | 180.0° | 179.7° |
| C13 | S12 | C11 | H111 | 180.0° | 179.9° |
| C04 | C08 | C09 | C13 | 132.6° | 76.0° |
| C08 | C04 | C05 | H051 | 97.1° | 119.3° |
| C08 | C04 | C05 | H052 | 141.8° | 119.3° |
| C04 | C08 | C07 | H071 | 154.6° | 156.3° |
| C04 | C08 | C07 | H072 | 83.6° | 80.5° |
| C13 | C09 | C10 | H101 | 179.6° | 180.0° |
| C13 | C09 | C08 | H081 | 109.5° | 161.4° |
| H101 | C10 | C11 | H111 | 0.2° | 0.2° |
| H041 | C04 | C05 | H051 | 19.8° | 0.0° |
| H041 | C04 | C05 | H052 | 101.3° | 121.4° |
| H041 | C04 | C08 | H081 | 40.8° | 24.2° |
| H051 | C05 | C06 | H061 | 2.2° | 24.2° |
| H051 | C05 | C06 | H062 | 123.6° | 98.3° |
| H052 | C05 | C06 | H061 | 118.9° | 145.6° |
| H052 | C05 | C06 | H062 | 2.5° | 23.1° |
| H061 | C06 | C07 | H071 | 23.2° | 37.6° |
| H061 | C06 | C07 | H072 | 144.9° | 160.7° |
| H062 | C06 | C07 | H071 | 98.2° | 84.9° |
| H062 | C06 | C07 | H072 | 23.5° | 38.2° |
| H071 | C07 | C08 | H081 | 38.8° | 37.6° |
| H072 | C07 | C08 | H081 | 160.5° | 160.8° |
