S4D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.54Å | 1.64Å | |
| C04 | C03 | sing | 1.54Å | 1.61Å | |
| C05 | C04 | sing | 1.54Å | 1.39Å | |
| C07 | N06 | sing | 1.47Å | 1.46Å | |
| C08 | C07 | sing | 1.51Å | 1.57Å | |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| O14 | C12 | sing | 1.36Å | 1.42Å | |
| C15 | O14 | sing | 1.44Å | 1.41Å | |
| O16 | C15 | sing | 1.44Å | 1.41Å | |
| N06 | C05 | sing | 1.47Å | 1.43Å | |
| C17 | C05 | sing | 1.55Å | 1.71Å | |
| C02 | C17 | sing | 1.55Å | 1.36Å | |
| C08 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | O16 | sing | 1.37Å | 1.43Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 112.0° | 110.5° |
| C01 | C02 | C17 | 112.3° | 110.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 109.1° | 110.4° |
| C02 | C03 | C04 | 105.4° | 106.6° |
| C03 | C02 | C17 | 104.1° | 104.2° |
| C03 | C02 | H021 | 107.7° | 110.6° |
| C02 | C03 | H032 | 110.5° | 110.0° |
| C02 | C03 | H031 | 110.5° | 110.0° |
| C03 | C04 | C05 | 106.0° | 106.6° |
| C04 | C03 | H032 | 110.5° | 110.1° |
| C04 | C03 | H031 | 110.5° | 110.0° |
| C03 | C04 | H042 | 110.3° | 110.0° |
| C03 | C04 | H041 | 110.3° | 110.1° |
| C04 | C05 | N06 | 112.7° | 110.5° |
| C04 | C05 | C17 | 108.5° | 104.2° |
| C05 | C04 | H042 | 110.3° | 110.0° |
| C05 | C04 | H041 | 110.3° | 110.1° |
| C04 | C05 | H051 | 111.1° | 110.5° |
| N06 | C07 | C08 | 111.0° | 109.5° |
| C07 | N06 | C05 | 108.4° | 111.0° |
| N06 | C07 | H071 | 109.1° | 109.5° |
| N06 | C07 | H072 | 109.1° | 109.5° |
| C07 | N06 | H061 | 109.7° | 111.0° |
| C07 | C08 | C09 | 121.5° | 119.9° |
| C07 | C08 | C13 | 117.8° | 119.9° |
| C08 | C07 | H071 | 109.1° | 109.4° |
| C08 | C07 | H072 | 109.1° | 109.5° |
| C08 | C09 | C10 | 119.0° | 120.1° |
| C09 | C08 | C13 | 120.7° | 120.2° |
| C08 | C09 | H091 | 120.5° | 120.0° |
| C09 | C10 | C11 | 120.2° | 120.0° |
| C09 | C10 | H101 | 119.9° | 120.0° |
| C10 | C09 | H091 | 120.5° | 119.9° |
| C10 | C11 | C12 | 120.3° | 119.9° |
| C10 | C11 | O16 | 132.3° | 131.5° |
| C11 | C10 | H101 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.4° | 119.8° |
| C11 | C12 | O14 | 109.5° | 108.6° |
| C12 | C11 | O16 | 107.3° | 108.6° |
| C13 | C12 | O14 | 131.1° | 131.6° |
| C12 | C13 | C08 | 120.4° | 120.1° |
| C12 | C13 | H131 | 119.8° | 119.9° |
| C12 | O14 | C15 | 107.4° | 105.5° |
| O14 | C15 | O16 | 107.0° | 103.8° |
| O14 | C15 | H151 | 110.1° | 110.6° |
| O14 | C15 | H152 | 110.1° | 110.5° |
| C15 | O16 | C11 | 108.2° | 105.5° |
| O16 | C15 | H151 | 110.1° | 110.7° |
| O16 | C15 | H152 | 110.1° | 110.5° |
| N06 | C05 | C17 | 107.0° | 110.5° |
| N06 | C05 | H051 | 110.4° | 110.6° |
| C05 | N06 | H061 | 109.7° | 111.0° |
| C05 | C17 | C02 | 106.5° | 102.7° |
| C05 | C17 | H172 | 110.2° | 110.8° |
| C05 | C17 | H171 | 110.2° | 110.7° |
| C17 | C05 | H051 | 107.0° | 110.5° |
| C02 | C17 | H172 | 110.2° | 110.8° |
| C02 | C17 | H171 | 110.2° | 110.9° |
| C17 | C02 | H021 | 111.5° | 110.5° |
| C08 | C13 | H131 | 119.8° | 120.0° |
| H151 | C15 | H152 | 109.5° | 110.6° |
| H172 | C17 | H171 | 109.5° | 110.7° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.4° | 110.1° |
| H042 | C04 | H041 | 109.5° | 110.0° |
| H071 | C07 | H072 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C17 | 121.6° | 118.7° |
| C01 | C02 | C03 | H021 | 119.9° | 122.5° |
| C01 | C02 | C03 | C04 | 150.7° | 142.3° |
| C01 | C02 | C17 | C05 | 151.4° | 156.6° |
| C01 | C02 | C17 | H021 | 122.8° | 122.5° |
| C01 | C02 | C17 | H172 | 89.1° | 38.3° |
| C01 | C02 | C17 | H171 | 31.9° | 85.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H032 | 89.9° | 98.4° |
| C01 | C02 | C03 | H031 | 31.4° | 23.0° |
| C02 | C03 | C04 | H032 | 119.4° | 119.3° |
| C02 | C03 | C04 | H031 | 119.4° | 119.3° |
| C02 | C03 | C04 | C05 | 14.0° | 0.0° |
| C03 | C02 | C17 | C05 | 30.0° | 37.9° |
| C03 | C02 | C17 | H021 | 115.8° | 118.8° |
| C03 | C02 | C17 | H172 | 149.6° | 80.4° |
| C03 | C02 | C17 | H171 | 89.5° | 156.3° |
| C03 | C02 | C01 | H011 | 180.0° | 54.8° |
| C03 | C02 | C01 | H013 | 60.0° | 65.2° |
| C03 | C02 | C01 | H012 | 60.0° | 174.8° |
| C02 | C03 | H032 | H031 | 121.9° | 121.4° |
| C02 | C03 | C04 | H042 | 105.4° | 119.3° |
| C02 | C03 | C04 | H041 | 133.5° | 119.3° |
| C03 | C04 | C05 | H042 | 119.5° | 119.3° |
| C03 | C04 | C05 | H041 | 119.4° | 119.4° |
| C03 | C04 | C05 | N06 | 121.4° | 142.3° |
| C03 | C04 | C05 | C17 | 3.1° | 23.6° |
| C04 | C03 | C02 | C17 | 29.1° | 23.6° |
| C04 | C03 | C02 | H021 | 89.4° | 95.2° |
| C04 | C03 | H032 | H031 | 121.9° | 121.5° |
| C03 | C04 | H042 | H041 | 121.6° | 121.4° |
| C03 | C04 | C05 | H051 | 114.2° | 95.0° |
| C04 | C05 | N06 | C07 | 90.7° | 90.3° |
| C04 | C05 | N06 | C17 | 119.2° | 114.7° |
| C04 | C05 | N06 | H051 | 124.8° | 122.6° |
| C04 | C05 | C17 | H051 | 119.9° | 118.7° |
| C04 | C05 | C17 | C02 | 23.1° | 37.9° |
| C04 | C05 | C17 | H172 | 142.6° | 80.4° |
| C04 | C05 | C17 | H171 | 96.4° | 156.4° |
| C05 | C04 | C03 | H032 | 133.4° | 119.2° |
| C05 | C04 | C03 | H031 | 105.3° | 119.3° |
| C05 | C04 | H042 | H041 | 121.6° | 121.4° |
| C04 | C05 | N06 | H061 | 149.5° | 145.8° |
| N06 | C07 | C08 | H071 | 120.2° | 120.0° |
| N06 | C07 | C08 | H072 | 120.2° | 120.1° |
| N06 | C07 | C08 | C09 | 51.8° | 90.5° |
| C07 | N06 | C05 | H061 | 119.8° | 123.9° |
| C07 | N06 | C05 | C17 | 150.2° | 155.0° |
| N06 | C07 | C08 | C13 | 130.0° | 90.0° |
| C07 | N06 | C05 | H051 | 34.1° | 32.3° |
| N06 | C07 | H071 | H072 | 119.3° | 120.1° |
| C07 | C08 | C09 | C13 | 178.1° | 179.5° |
| C07 | C08 | C09 | C10 | 179.0° | 180.0° |
| C07 | C08 | C13 | C12 | 179.2° | 180.0° |
| C08 | C07 | N06 | C05 | 173.8° | 180.0° |
| C07 | C08 | C13 | H131 | 0.8° | 0.1° |
| C08 | C07 | H071 | H072 | 119.3° | 120.0° |
| C07 | C08 | C09 | H091 | 1.1° | 0.0° |
| C08 | C07 | N06 | H061 | 54.0° | 56.1° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.4° | 0.2° |
| C09 | C08 | C13 | C12 | 1.0° | 0.5° |
| C08 | C09 | C10 | H101 | 179.6° | 179.9° |
| C09 | C08 | C13 | H131 | 179.0° | 179.7° |
| C09 | C08 | C07 | H071 | 172.0° | 29.5° |
| C09 | C08 | C07 | H072 | 68.4° | 149.4° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 0.3° | 0.1° |
| C10 | C09 | C08 | C13 | 0.8° | 0.5° |
| C09 | C10 | C11 | O16 | 179.5° | 180.0° |
| C10 | C11 | C12 | O16 | 179.4° | 179.9° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C10 | C11 | C12 | O14 | 179.2° | 179.7° |
| C10 | C11 | O16 | C15 | 174.4° | 162.6° |
| C11 | C10 | C09 | H091 | 179.6° | 179.8° |
| C11 | C12 | C13 | O14 | 179.6° | 179.8° |
| C11 | C12 | O14 | C15 | 4.6° | 17.0° |
| C12 | C11 | O16 | C15 | 5.0° | 17.3° |
| C11 | C12 | C13 | C08 | 0.8° | 0.2° |
| C12 | C11 | C10 | H101 | 179.7° | 179.8° |
| C11 | C12 | C13 | H131 | 179.2° | 180.0° |
| C13 | C12 | O14 | C15 | 175.0° | 162.8° |
| C12 | C13 | C08 | H131 | 180.0° | 179.9° |
| C13 | C12 | C11 | O16 | 179.9° | 180.0° |
| C12 | O14 | C15 | O16 | 7.5° | 26.9° |
| O14 | C12 | C13 | C08 | 178.7° | 180.0° |
| O14 | C12 | C11 | O16 | 0.2° | 0.2° |
| O14 | C12 | C13 | H131 | 1.2° | 0.2° |
| C12 | O14 | C15 | H151 | 112.1° | 145.7° |
| C12 | O14 | C15 | H152 | 127.1° | 91.5° |
| O14 | C15 | O16 | H151 | 119.6° | 118.7° |
| O14 | C15 | O16 | H152 | 119.6° | 118.5° |
| O14 | C15 | O16 | C11 | 7.7° | 27.0° |
| O14 | C15 | H151 | H152 | 121.2° | 122.8° |
| O16 | C15 | H151 | H152 | 121.1° | 122.8° |
| N06 | C05 | C17 | H051 | 118.3° | 122.7° |
| N06 | C05 | C17 | C02 | 144.9° | 156.6° |
| N06 | C05 | C17 | H172 | 95.5° | 38.3° |
| N06 | C05 | C17 | H171 | 25.4° | 85.0° |
| N06 | C05 | C04 | H042 | 119.1° | 98.4° |
| N06 | C05 | C04 | H041 | 2.0° | 22.9° |
| C05 | N06 | C07 | H071 | 53.6° | 60.1° |
| C05 | N06 | C07 | H072 | 65.9° | 60.0° |
| C05 | C17 | C02 | H172 | 119.5° | 118.3° |
| C05 | C17 | C02 | H171 | 119.5° | 118.3° |
| C05 | C17 | H172 | H171 | 121.4° | 123.3° |
| C05 | C17 | C02 | H021 | 85.8° | 80.9° |
| C17 | C05 | C04 | H042 | 122.6° | 142.9° |
| C17 | C05 | C04 | H041 | 116.4° | 95.7° |
| C17 | C05 | N06 | H061 | 30.3° | 31.1° |
| C02 | C17 | H172 | H171 | 121.4° | 123.4° |
| C17 | C02 | C01 | H011 | 63.2° | 60.0° |
| C17 | C02 | C01 | H013 | 56.8° | 180.0° |
| C17 | C02 | C01 | H012 | 176.8° | 60.0° |
| C17 | C02 | C03 | H032 | 148.5° | 142.9° |
| C17 | C02 | C03 | H031 | 90.3° | 95.7° |
| C02 | C17 | C05 | H051 | 96.8° | 80.7° |
| C13 | C08 | C07 | H071 | 9.8° | 150.1° |
| C13 | C08 | C07 | H072 | 109.8° | 30.1° |
| C13 | C08 | C09 | H091 | 179.2° | 179.5° |
| O16 | C11 | C10 | H101 | 0.5° | 0.1° |
| C11 | O16 | C15 | H151 | 111.9° | 145.7° |
| C11 | O16 | C15 | H152 | 127.4° | 91.5° |
| H101 | C10 | C09 | H091 | 0.4° | 0.0° |
| H172 | C17 | C02 | H021 | 33.7° | 160.8° |
| H172 | C17 | C05 | H051 | 22.7° | 161.0° |
| H171 | C17 | C02 | H021 | 154.7° | 37.5° |
| H171 | C17 | C05 | H051 | 143.7° | 37.7° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 60.9° | 177.5° |
| H013 | C01 | C02 | H021 | 179.1° | 57.5° |
| H012 | C01 | C02 | H021 | 59.1° | 62.6° |
| H021 | C02 | C03 | H032 | 30.0° | 24.1° |
| H021 | C02 | C03 | H031 | 151.3° | 145.6° |
| H032 | C03 | C04 | H042 | 13.9° | 0.1° |
| H032 | C03 | C04 | H041 | 107.2° | 121.4° |
| H031 | C03 | C04 | H042 | 135.2° | 121.4° |
| H031 | C03 | C04 | H041 | 14.1° | 0.1° |
| H042 | C04 | C05 | H051 | 5.3° | 24.3° |
| H041 | C04 | C05 | H051 | 126.4° | 145.6° |
| H051 | C05 | N06 | H061 | 85.7° | 91.6° |
| H071 | C07 | N06 | H061 | 66.2° | 176.0° |
| H072 | C07 | N06 | H061 | 174.2° | 63.9° |
