S63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | N20 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| N20 | C14 | doub | 1.33Å | 1.35Å | Aromatic |
| C16 | CL17 | sing | 1.74Å | 1.76Å | |
| C16 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| C14 | N13 | sing | 1.37Å | 1.35Å | Aromatic |
| C15 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
| N13 | C12 | sing | 1.37Å | 1.33Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.59Å | |
| C10 | C09 | sing | 1.51Å | 1.56Å | |
| C07 | C06 | sing | 1.55Å | 1.37Å | |
| C07 | N08 | sing | 1.48Å | 1.60Å | |
| C01 | C02 | sing | 1.53Å | 1.56Å | |
| C09 | N08 | sing | 1.35Å | 1.44Å | |
| C09 | O21 | doub | 1.21Å | 1.19Å | |
| C06 | C02 | sing | 1.55Å | 1.55Å | |
| N08 | C22 | sing | 1.48Å | 1.33Å | |
| C02 | C22 | sing | 1.54Å | 1.58Å | |
| C02 | C03 | sing | 1.51Å | 1.45Å | |
| C03 | O05 | doub | 1.21Å | 1.25Å | |
| C03 | O04 | sing | 1.34Å | 1.25Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | 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 | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| O04 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | N20 | 119.7° | 121.6° |
| C19 | C18 | C16 | 120.3° | 119.4° |
| C19 | C18 | H181 | 119.8° | 120.3° |
| C18 | C19 | H191 | 120.1° | 119.2° |
| C19 | N20 | C14 | 121.9° | 121.7° |
| N20 | C19 | H191 | 120.1° | 119.2° |
| C18 | C16 | CL17 | 120.4° | 121.0° |
| C18 | C16 | C15 | 118.2° | 118.0° |
| C16 | C18 | H181 | 119.9° | 120.3° |
| N20 | C14 | C15 | 121.6° | 119.8° |
| N20 | C14 | N13 | 129.5° | 133.2° |
| CL17 | C16 | C15 | 121.4° | 121.0° |
| C16 | C15 | C14 | 118.3° | 119.5° |
| C16 | C15 | C11 | 136.2° | 134.3° |
| C15 | C14 | N13 | 108.9° | 107.0° |
| C14 | C15 | C11 | 105.5° | 106.2° |
| C14 | N13 | C12 | 110.5° | 110.0° |
| C14 | N13 | H131 | 124.7° | 124.9° |
| C15 | C11 | C12 | 106.7° | 106.9° |
| C15 | C11 | C10 | 126.5° | 126.6° |
| N13 | C12 | C11 | 108.4° | 109.9° |
| N13 | C12 | H121 | 125.8° | 125.0° |
| C12 | N13 | H131 | 124.7° | 125.0° |
| C12 | C11 | C10 | 126.9° | 126.6° |
| C11 | C12 | H121 | 125.8° | 125.1° |
| C11 | C10 | C09 | 109.5° | 109.5° |
| C11 | C10 | H101 | 109.5° | 109.5° |
| C11 | C10 | H102 | 109.5° | 109.5° |
| C10 | C09 | N08 | 119.7° | 120.0° |
| C10 | C09 | O21 | 120.3° | 120.0° |
| C09 | C10 | H101 | 109.5° | 109.5° |
| C09 | C10 | H102 | 109.5° | 109.4° |
| C06 | C07 | N08 | 106.8° | 103.2° |
| C07 | C06 | C02 | 103.1° | 102.9° |
| C07 | C06 | H062 | 111.0° | 110.7° |
| C07 | C06 | H061 | 111.0° | 110.9° |
| C06 | C07 | H072 | 110.1° | 110.7° |
| C06 | C07 | H071 | 110.1° | 110.7° |
| C07 | N08 | C09 | 125.3° | 127.1° |
| C07 | N08 | C22 | 109.4° | 105.9° |
| N08 | C07 | H072 | 110.2° | 110.6° |
| N08 | C07 | H071 | 110.1° | 110.7° |
| C01 | C02 | C06 | 108.1° | 110.3° |
| C01 | C02 | C22 | 109.2° | 110.3° |
| C01 | C02 | C03 | 110.6° | 110.3° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| N08 | C09 | O21 | 120.0° | 120.0° |
| C09 | N08 | C22 | 125.3° | 127.0° |
| C06 | C02 | C22 | 103.2° | 105.0° |
| C06 | C02 | C03 | 112.6° | 110.5° |
| C02 | C06 | H062 | 111.0° | 110.7° |
| C02 | C06 | H061 | 111.1° | 110.7° |
| N08 | C22 | C02 | 104.6° | 107.1° |
| N08 | C22 | H222 | 110.7° | 109.9° |
| N08 | C22 | H221 | 110.7° | 110.0° |
| C22 | C02 | C03 | 112.8° | 110.3° |
| C02 | C22 | H222 | 110.7° | 110.0° |
| C02 | C22 | H221 | 110.7° | 110.0° |
| C02 | C03 | O05 | 119.8° | 120.0° |
| C02 | C03 | O04 | 120.9° | 120.0° |
| O05 | C03 | O04 | 119.3° | 120.0° |
| C03 | O04 | H1 | 109.5° | 117.0° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H062 | C06 | H061 | 109.5° | 110.7° |
| H072 | C07 | H071 | 109.5° | 110.7° |
| H222 | C22 | H221 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | N20 | H191 | 180.0° | 179.5° |
| C19 | C18 | C16 | H181 | 180.0° | 179.8° |
| C18 | C19 | N20 | C14 | 1.6° | 0.6° |
| C19 | C18 | C16 | CL17 | 178.8° | 179.8° |
| C19 | C18 | C16 | C15 | 1.4° | 0.2° |
| N20 | C19 | C18 | C16 | 1.9° | 0.5° |
| C19 | N20 | C14 | C15 | 0.7° | 0.3° |
| C19 | N20 | C14 | N13 | 179.0° | 179.7° |
| N20 | C19 | C18 | H181 | 178.1° | 179.7° |
| C18 | C16 | CL17 | C15 | 179.8° | 180.0° |
| C18 | C16 | C15 | C14 | 0.5° | 0.0° |
| C18 | C16 | C15 | C11 | 179.5° | 179.9° |
| C16 | C18 | C19 | H191 | 178.1° | 180.0° |
| N20 | C14 | C15 | C16 | 0.1° | 0.1° |
| N20 | C14 | C15 | N13 | 179.8° | 180.0° |
| N20 | C14 | C15 | C11 | 179.4° | 180.0° |
| N20 | C14 | N13 | C12 | 179.4° | 180.0° |
| C14 | N20 | C19 | H191 | 178.4° | 179.9° |
| N20 | C14 | N13 | H131 | 0.6° | 0.0° |
| CL17 | C16 | C15 | C14 | 179.7° | 180.0° |
| CL17 | C16 | C15 | C11 | 0.7° | 0.1° |
| CL17 | C16 | C18 | H181 | 1.2° | 0.0° |
| C16 | C15 | C14 | C11 | 179.3° | 179.9° |
| C16 | C15 | C14 | N13 | 179.7° | 180.0° |
| C16 | C15 | C11 | C12 | 179.4° | 180.0° |
| C16 | C15 | C11 | C10 | 0.0° | 0.1° |
| C15 | C16 | C18 | H181 | 178.6° | 180.0° |
| C15 | C14 | N13 | C12 | 0.3° | 0.0° |
| C14 | C15 | C11 | C12 | 0.3° | 0.1° |
| C14 | C15 | C11 | C10 | 179.0° | 180.0° |
| C15 | C14 | N13 | H131 | 179.7° | 179.9° |
| N13 | C14 | C15 | C11 | 0.4° | 0.1° |
| C14 | N13 | C12 | H131 | 180.0° | 180.0° |
| C14 | N13 | C12 | C11 | 0.1° | 0.0° |
| C14 | N13 | C12 | H121 | 179.9° | 180.0° |
| C15 | C11 | C12 | N13 | 0.1° | 0.1° |
| C15 | C11 | C12 | C10 | 179.3° | 179.9° |
| C15 | C11 | C10 | C09 | 61.2° | 85.0° |
| C15 | C11 | C12 | H121 | 179.9° | 180.0° |
| C15 | C11 | C10 | H101 | 58.8° | 154.9° |
| C15 | C11 | C10 | H102 | 178.8° | 34.9° |
| N13 | C12 | C11 | H121 | 180.0° | 179.9° |
| N13 | C12 | C11 | C10 | 179.2° | 180.0° |
| C12 | C11 | C10 | C09 | 118.0° | 95.1° |
| C12 | C11 | C10 | H101 | 122.0° | 25.0° |
| C12 | C11 | C10 | H102 | 2.0° | 145.0° |
| C11 | C12 | N13 | H131 | 179.9° | 180.0° |
| C11 | C10 | C09 | H101 | 120.0° | 120.0° |
| C11 | C10 | C09 | H102 | 120.0° | 120.0° |
| C11 | C10 | C09 | N08 | 165.6° | 180.0° |
| C11 | C10 | C09 | O21 | 13.0° | 0.0° |
| C10 | C11 | C12 | H121 | 0.8° | 0.1° |
| C11 | C10 | H101 | H102 | 120.0° | 120.0° |
| C10 | C09 | N08 | C07 | 0.6° | 0.1° |
| C10 | C09 | N08 | O21 | 178.5° | 180.0° |
| C10 | C09 | N08 | C22 | 179.1° | 180.0° |
| C09 | C10 | H101 | H102 | 120.0° | 120.0° |
| C06 | C07 | N08 | H072 | 119.6° | 118.4° |
| C06 | C07 | N08 | H071 | 119.6° | 118.5° |
| C07 | C06 | C02 | C01 | 79.5° | 97.0° |
| C06 | C07 | N08 | C09 | 171.6° | 140.7° |
| C07 | C06 | C02 | H062 | 119.0° | 118.4° |
| C07 | C06 | C02 | H061 | 119.0° | 118.5° |
| C06 | C07 | N08 | C22 | 8.6° | 39.3° |
| C07 | C06 | C02 | C22 | 36.1° | 21.9° |
| C07 | C06 | C02 | C03 | 158.0° | 140.8° |
| C07 | C06 | H062 | H061 | 123.0° | 123.4° |
| C06 | C07 | H072 | H071 | 121.2° | 123.2° |
| C07 | N08 | C09 | C22 | 179.7° | 179.9° |
| C07 | N08 | C09 | O21 | 179.2° | 180.0° |
| N08 | C07 | C06 | C02 | 27.5° | 37.4° |
| C07 | N08 | C22 | C02 | 14.6° | 25.5° |
| N08 | C07 | C06 | H062 | 146.4° | 80.9° |
| N08 | C07 | C06 | H061 | 91.5° | 155.8° |
| N08 | C07 | H072 | H071 | 121.3° | 123.0° |
| C07 | N08 | C22 | H222 | 104.6° | 93.9° |
| C07 | N08 | C22 | H221 | 133.9° | 145.0° |
| C01 | C02 | C06 | C22 | 115.6° | 118.8° |
| C01 | C02 | C06 | C03 | 122.5° | 122.2° |
| C01 | C02 | C22 | N08 | 83.9° | 120.2° |
| C01 | C02 | C22 | C03 | 123.5° | 122.1° |
| C01 | C02 | C03 | O05 | 10.6° | 120.7° |
| C01 | C02 | C03 | O04 | 168.9° | 59.3° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C01 | C02 | C06 | H062 | 39.5° | 144.7° |
| C01 | C02 | C06 | H061 | 161.5° | 21.5° |
| C01 | C02 | C22 | H222 | 156.9° | 0.9° |
| C01 | C02 | C22 | H221 | 35.3° | 120.3° |
| C09 | N08 | C22 | C02 | 165.1° | 154.6° |
| N08 | C09 | C10 | H101 | 45.6° | 60.0° |
| N08 | C09 | C10 | H102 | 74.4° | 60.0° |
| C09 | N08 | C07 | H072 | 52.1° | 22.3° |
| C09 | N08 | C07 | H071 | 68.8° | 100.7° |
| C09 | N08 | C22 | H222 | 75.7° | 86.0° |
| C09 | N08 | C22 | H221 | 45.9° | 35.1° |
| O21 | C09 | N08 | C22 | 0.6° | 0.0° |
| O21 | C09 | C10 | H101 | 133.0° | 120.0° |
| O21 | C09 | C10 | H102 | 107.1° | 119.9° |
| C06 | C02 | C22 | N08 | 30.9° | 1.3° |
| C06 | C02 | C22 | C03 | 121.8° | 119.0° |
| C06 | C02 | C03 | O05 | 131.7° | 117.1° |
| C06 | C02 | C03 | O04 | 47.8° | 62.9° |
| C06 | C02 | C01 | H013 | 180.0° | 55.6° |
| C06 | C02 | C01 | H011 | 60.0° | 64.4° |
| C06 | C02 | C01 | H012 | 60.0° | 175.6° |
| C02 | C06 | H062 | H061 | 123.0° | 123.2° |
| C02 | C06 | C07 | H072 | 147.1° | 155.7° |
| C02 | C06 | C07 | H071 | 92.1° | 81.1° |
| C06 | C02 | C22 | H222 | 88.3° | 118.0° |
| C06 | C02 | C22 | H221 | 150.1° | 120.9° |
| N08 | C22 | C02 | H222 | 119.2° | 119.3° |
| N08 | C22 | C02 | H221 | 119.2° | 119.5° |
| N08 | C22 | C02 | C03 | 152.7° | 117.7° |
| C22 | N08 | C07 | H072 | 128.2° | 157.7° |
| C22 | N08 | C07 | H071 | 110.9° | 79.2° |
| N08 | C22 | H222 | H221 | 122.3° | 121.2° |
| C22 | C02 | C03 | O05 | 112.0° | 1.4° |
| C22 | C02 | C03 | O04 | 68.5° | 178.6° |
| C22 | C02 | C01 | H013 | 68.4° | 60.0° |
| C22 | C02 | C01 | H011 | 51.6° | 180.0° |
| C22 | C02 | C01 | H012 | 171.6° | 60.0° |
| C22 | C02 | C06 | H062 | 155.0° | 96.5° |
| C22 | C02 | C06 | H061 | 82.9° | 140.4° |
| C02 | C22 | H222 | H221 | 122.3° | 121.2° |
| C02 | C03 | O05 | O04 | 179.5° | 180.0° |
| C03 | C02 | C01 | H013 | 56.3° | 177.9° |
| C03 | C02 | C01 | H011 | 176.3° | 57.9° |
| C03 | C02 | C01 | H012 | 63.7° | 62.1° |
| C03 | C02 | C06 | H062 | 83.0° | 22.5° |
| C03 | C02 | C06 | H061 | 39.1° | 100.7° |
| C03 | C02 | C22 | H222 | 33.5° | 123.0° |
| C03 | C02 | C22 | H221 | 88.1° | 1.8° |
| C02 | C03 | O04 | H1 | 179.5° | 180.0° |
| O05 | C03 | O04 | H1 | 0.0° | 0.0° |
| H181 | C18 | C19 | H191 | 1.9° | 0.2° |
| H121 | C12 | N13 | H131 | 0.1° | 0.1° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H062 | C06 | C07 | H072 | 94.0° | 37.4° |
| H062 | C06 | C07 | H071 | 26.9° | 160.6° |
| H061 | C06 | C07 | H072 | 28.1° | 85.8° |
| H061 | C06 | C07 | H071 | 148.9° | 37.3° |
