SSX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | C08 | doub | 1.31Å | 1.25Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| O02 | C03 | sing | 1.36Å | 1.39Å | |
| S11 | C07 | sing | 1.76Å | 1.65Å | Aromatic |
| S11 | C04 | sing | 1.76Å | 1.66Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.48Å | |
| C08 | N09 | sing | 1.38Å | 1.43Å | |
| C03 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C03 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.33Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.52Å | Aromatic |
| C05 | C12 | doub | 1.42Å | 1.40Å | Aromatic |
| C18 | C12 | sing | 1.36Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C17 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | N16 | sing | 1.47Å | 1.45Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| N09 | H092 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N16 | H162 | sing | 1.01Å | 1.00Å | |
| N16 | H161 | sing | 1.01Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C08 | C07 | 117.8° | 120.0° |
| N10 | C08 | N09 | 125.3° | 120.0° |
| C08 | N10 | H101 | 112.0° | 120.0° |
| C01 | O02 | C03 | 116.1° | 117.0° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C03 | C04 | 116.6° | 120.0° |
| O02 | C03 | C19 | 123.4° | 119.9° |
| C07 | S11 | C04 | 98.1° | 91.6° |
| S11 | C07 | C08 | 122.4° | 124.7° |
| S11 | C07 | C06 | 111.4° | 110.7° |
| S11 | C04 | C03 | 130.4° | 130.6° |
| S11 | C04 | C05 | 109.2° | 109.6° |
| C07 | C08 | N09 | 116.8° | 120.0° |
| C08 | C07 | C06 | 126.2° | 124.7° |
| C08 | N09 | H092 | 120.0° | 120.0° |
| C08 | N09 | H091 | 120.0° | 120.0° |
| C04 | C03 | C19 | 120.0° | 120.1° |
| C03 | C04 | C05 | 120.4° | 119.8° |
| C03 | C19 | C18 | 119.5° | 120.1° |
| C03 | C19 | H191 | 120.3° | 119.9° |
| C07 | C06 | C05 | 107.2° | 115.6° |
| C07 | C06 | H061 | 126.4° | 122.2° |
| C04 | C05 | C06 | 114.1° | 112.5° |
| C04 | C05 | C12 | 120.5° | 118.6° |
| C19 | C18 | C12 | 120.1° | 120.7° |
| C18 | C19 | H191 | 120.2° | 119.9° |
| C19 | C18 | H181 | 120.0° | 119.7° |
| C06 | C05 | C12 | 125.4° | 128.9° |
| C05 | C06 | H061 | 126.4° | 122.2° |
| C05 | C12 | C18 | 119.5° | 120.7° |
| C05 | C12 | C13 | 116.7° | 119.7° |
| C18 | C12 | C13 | 123.8° | 119.7° |
| C12 | C18 | H181 | 120.0° | 119.7° |
| C12 | C13 | C14 | 116.0° | 109.5° |
| C12 | C13 | H132 | 107.8° | 109.5° |
| C12 | C13 | H131 | 107.8° | 109.4° |
| C17 | C14 | C13 | 109.6° | 109.5° |
| C17 | C14 | C15 | 112.2° | 109.5° |
| C17 | C14 | H141 | 108.7° | 109.5° |
| C14 | C17 | H173 | 109.5° | 109.5° |
| C14 | C17 | H172 | 109.5° | 109.5° |
| C14 | C17 | H171 | 109.4° | 109.5° |
| C13 | C14 | C15 | 108.9° | 109.5° |
| C14 | C13 | H132 | 107.9° | 109.5° |
| C14 | C13 | H131 | 107.8° | 109.5° |
| C13 | C14 | H141 | 108.7° | 109.5° |
| C14 | C15 | N16 | 111.0° | 109.4° |
| C15 | C14 | H141 | 108.8° | 109.4° |
| C14 | C15 | H151 | 109.1° | 109.4° |
| C14 | C15 | H152 | 109.1° | 109.5° |
| N16 | C15 | H151 | 109.1° | 109.5° |
| N16 | C15 | H152 | 109.1° | 109.5° |
| C15 | N16 | H162 | 109.5° | 111.0° |
| C15 | N16 | H161 | 109.5° | 111.0° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H132 | C13 | H131 | 109.4° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H173 | C17 | H172 | 109.5° | 109.4° |
| H173 | C17 | H171 | 109.5° | 109.5° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H092 | N09 | H091 | 120.0° | 120.0° |
| H162 | N16 | H161 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C08 | C07 | S11 | 33.7° | 180.0° |
| N10 | C08 | C07 | N09 | 177.8° | 180.0° |
| N10 | C08 | C07 | C06 | 146.0° | 0.1° |
| N10 | C08 | N09 | H092 | 177.6° | 179.9° |
| N10 | C08 | N09 | H091 | 2.4° | 0.0° |
| C01 | O02 | C03 | C04 | 173.8° | 180.0° |
| C01 | O02 | C03 | C19 | 7.1° | 0.1° |
| O02 | C01 | H012 | H011 | 120.0° | 119.9° |
| O02 | C01 | H012 | H013 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C03 | C04 | S11 | 0.1° | 0.0° |
| O02 | C03 | C04 | C19 | 179.2° | 180.0° |
| O02 | C03 | C04 | C05 | 179.1° | 180.0° |
| O02 | C03 | C19 | C18 | 179.1° | 180.0° |
| O02 | C03 | C19 | H191 | 0.9° | 0.3° |
| C03 | O02 | C01 | H012 | 180.0° | 180.0° |
| C03 | O02 | C01 | H011 | 60.0° | 60.1° |
| C03 | O02 | C01 | H013 | 60.0° | 60.0° |
| S11 | C07 | C08 | C06 | 179.7° | 179.9° |
| S11 | C07 | C08 | N09 | 148.4° | 0.0° |
| C07 | S11 | C04 | C03 | 179.9° | 180.0° |
| C07 | S11 | C04 | C05 | 0.7° | 0.0° |
| S11 | C07 | C06 | C05 | 0.3° | 0.0° |
| S11 | C07 | C06 | H061 | 179.7° | 180.0° |
| C04 | S11 | C07 | C08 | 179.7° | 179.9° |
| S11 | C04 | C03 | C05 | 179.1° | 180.0° |
| S11 | C04 | C03 | C19 | 179.3° | 180.0° |
| C04 | S11 | C07 | C06 | 0.5° | 0.0° |
| S11 | C04 | C05 | C06 | 0.6° | 0.0° |
| S11 | C04 | C05 | C12 | 179.6° | 180.0° |
| C08 | C07 | C06 | C05 | 180.0° | 180.0° |
| C08 | C07 | C06 | H061 | 0.1° | 0.1° |
| C07 | C08 | N09 | H092 | 0.0° | 0.1° |
| C07 | C08 | N10 | H101 | 177.6° | 180.0° |
| C07 | C08 | N09 | H091 | 180.0° | 180.0° |
| N09 | C08 | C07 | C06 | 31.8° | 179.9° |
| C08 | N09 | H092 | H091 | 180.0° | 179.9° |
| N09 | C08 | N10 | H101 | 0.0° | 0.1° |
| C04 | C03 | C19 | C18 | 0.1° | 0.0° |
| C03 | C04 | C05 | C06 | 179.9° | 180.0° |
| C03 | C04 | C05 | C12 | 0.3° | 0.0° |
| C04 | C03 | C19 | H191 | 180.0° | 179.7° |
| C19 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C19 | C18 | H191 | 180.0° | 179.7° |
| C03 | C19 | C18 | C12 | 0.1° | 0.1° |
| C03 | C19 | C18 | H181 | 179.9° | 179.7° |
| C07 | C06 | C05 | C04 | 0.2° | 0.0° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | C12 | 180.0° | 180.0° |
| C04 | C05 | C06 | C12 | 179.8° | 179.9° |
| C04 | C05 | C12 | C18 | 0.4° | 0.1° |
| C04 | C05 | C12 | C13 | 179.7° | 180.0° |
| C04 | C05 | C06 | H061 | 179.8° | 180.0° |
| C19 | C18 | C12 | C05 | 0.3° | 0.1° |
| C19 | C18 | C12 | H181 | 180.0° | 179.8° |
| C19 | C18 | C12 | C13 | 179.8° | 180.0° |
| C06 | C05 | C12 | C18 | 179.9° | 180.0° |
| C06 | C05 | C12 | C13 | 0.0° | 0.1° |
| C05 | C12 | C18 | C13 | 179.9° | 179.9° |
| C05 | C12 | C13 | C14 | 177.7° | 85.0° |
| C12 | C05 | C06 | H061 | 0.0° | 0.1° |
| C05 | C12 | C13 | H132 | 56.7° | 155.0° |
| C05 | C12 | C13 | H131 | 61.4° | 35.0° |
| C05 | C12 | C18 | H181 | 179.7° | 179.7° |
| C18 | C12 | C13 | C14 | 2.2° | 94.9° |
| C12 | C18 | C19 | H191 | 179.9° | 179.8° |
| C18 | C12 | C13 | H132 | 123.2° | 25.1° |
| C18 | C12 | C13 | H131 | 118.7° | 145.1° |
| C12 | C13 | C14 | C17 | 156.3° | 65.0° |
| C12 | C13 | C14 | H132 | 121.0° | 120.0° |
| C12 | C13 | C14 | H131 | 120.9° | 119.9° |
| C12 | C13 | C14 | C15 | 80.7° | 175.0° |
| C12 | C13 | H132 | H131 | 117.0° | 120.0° |
| C12 | C13 | C14 | H141 | 37.7° | 55.0° |
| C13 | C12 | C18 | H181 | 0.2° | 0.2° |
| C17 | C14 | C13 | C15 | 123.1° | 120.0° |
| C17 | C14 | C13 | H141 | 118.6° | 120.0° |
| C17 | C14 | C15 | H141 | 120.2° | 120.0° |
| C17 | C14 | C15 | N16 | 67.5° | 65.0° |
| C17 | C14 | C13 | H132 | 35.3° | 55.0° |
| C17 | C14 | C13 | H131 | 82.8° | 175.1° |
| C17 | C14 | C15 | H151 | 172.3° | 55.0° |
| C17 | C14 | C15 | H152 | 52.8° | 175.0° |
| C14 | C17 | H173 | H172 | 120.0° | 120.0° |
| C14 | C17 | H173 | H171 | 120.0° | 120.0° |
| C14 | C17 | H172 | H171 | 120.0° | 120.1° |
| C13 | C14 | C15 | H141 | 118.3° | 120.0° |
| C13 | C14 | C15 | N16 | 54.0° | 175.0° |
| C14 | C13 | H132 | H131 | 117.0° | 120.0° |
| C13 | C14 | C15 | H151 | 66.2° | 65.0° |
| C13 | C14 | C15 | H152 | 174.2° | 55.0° |
| C13 | C14 | C17 | H173 | 180.0° | 60.0° |
| C13 | C14 | C17 | H172 | 60.0° | 180.0° |
| C13 | C14 | C17 | H171 | 60.0° | 60.0° |
| C14 | C15 | N16 | H151 | 120.3° | 119.9° |
| C14 | C15 | N16 | H152 | 120.2° | 120.0° |
| C15 | C14 | C13 | H132 | 158.4° | 65.0° |
| C15 | C14 | C13 | H131 | 40.3° | 55.0° |
| C14 | C15 | H151 | H152 | 119.3° | 120.0° |
| C15 | C14 | C17 | H173 | 58.9° | 60.0° |
| C15 | C14 | C17 | H172 | 178.9° | 60.0° |
| C15 | C14 | C17 | H171 | 61.1° | 180.0° |
| C14 | C15 | N16 | H162 | 180.0° | 56.0° |
| C14 | C15 | N16 | H161 | 60.0° | 180.0° |
| N16 | C15 | C14 | H141 | 172.3° | 55.0° |
| N16 | C15 | H151 | H152 | 119.3° | 120.1° |
| C15 | N16 | H162 | H161 | 120.0° | 124.0° |
| H191 | C19 | C18 | H181 | 0.1° | 0.0° |
| H012 | C01 | H011 | H013 | 119.9° | 120.0° |
| H132 | C13 | C14 | H141 | 83.3° | 175.0° |
| H131 | C13 | C14 | H141 | 158.6° | 64.9° |
| H141 | C14 | C15 | H151 | 52.0° | 175.0° |
| H141 | C14 | C15 | H152 | 67.5° | 65.0° |
| H141 | C14 | C17 | H173 | 61.4° | 180.0° |
| H141 | C14 | C17 | H172 | 58.6° | 60.0° |
| H141 | C14 | C17 | H171 | 178.6° | 60.0° |
| H151 | C15 | N16 | H162 | 59.7° | 63.9° |
| H151 | C15 | N16 | H161 | 179.7° | 60.1° |
| H152 | C15 | N16 | H162 | 59.8° | 176.0° |
| H152 | C15 | N16 | H161 | 60.2° | 60.0° |
| H173 | C17 | H172 | H171 | 120.0° | 119.9° |
