XC6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N21 | S20 | sing | 1.66Å | 1.71Å | |
| C19 | S20 | sing | 1.81Å | 1.83Å | |
| C19 | C18 | sing | 1.51Å | 1.53Å | |
| S20 | O22 | doub | 1.42Å | 1.46Å | |
| S20 | O23 | doub | 1.42Å | 1.46Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| F25 | C24 | sing | 1.35Å | 1.37Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C26 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.54Å | |
| O12 | C11 | doub | 1.22Å | 1.27Å | |
| C11 | O13 | sing | 1.35Å | 1.24Å | |
| C11 | C10 | sing | 1.46Å | 1.49Å | |
| C14 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C27 | sing | 1.47Å | 1.40Å | Aromatic |
| C10 | N09 | sing | 1.38Å | 1.33Å | Aromatic |
| C27 | C28 | doub | 1.40Å | 1.41Å | Aromatic |
| C27 | C08 | sing | 1.41Å | 1.41Å | Aromatic |
| C28 | C29 | sing | 1.37Å | 1.38Å | Aromatic |
| N09 | C08 | sing | 1.37Å | 1.35Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.41Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.41Å | Aromatic |
| O03 | C02 | doub | 1.21Å | 1.20Å | |
| C07 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C05 | sing | 1.51Å | 1.57Å | |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| C02 | O04 | sing | 1.34Å | 1.39Å | |
| C05 | O04 | sing | 1.45Å | 1.42Å | |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N21 | H212 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N21 | S20 | C19 | 108.2° | 104.5° |
| N21 | S20 | O22 | 109.6° | 104.3° |
| N21 | S20 | O23 | 108.1° | 104.3° |
| S20 | N21 | H212 | 109.5° | 120.0° |
| S20 | N21 | H211 | 109.5° | 120.0° |
| S20 | C19 | C18 | 109.6° | 109.5° |
| C19 | S20 | O22 | 112.7° | 110.5° |
| C19 | S20 | O23 | 113.5° | 110.5° |
| S20 | C19 | H192 | 109.5° | 109.5° |
| S20 | C19 | H191 | 109.4° | 109.4° |
| C19 | C18 | C17 | 120.5° | 119.8° |
| C19 | C18 | C24 | 121.7° | 119.8° |
| C18 | C19 | H192 | 109.5° | 109.5° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| O22 | S20 | O23 | 104.7° | 121.1° |
| C17 | C18 | C24 | 117.8° | 120.3° |
| C18 | C17 | C16 | 121.7° | 120.1° |
| C18 | C17 | H171 | 119.1° | 120.0° |
| C18 | C24 | F25 | 121.0° | 120.0° |
| C18 | C24 | C26 | 120.9° | 120.1° |
| F25 | C24 | C26 | 118.0° | 120.0° |
| C17 | C16 | C15 | 119.4° | 119.9° |
| C17 | C16 | H161 | 120.3° | 120.0° |
| C16 | C17 | H171 | 119.2° | 119.9° |
| C24 | C26 | C15 | 119.8° | 119.8° |
| C24 | C26 | H261 | 120.1° | 120.1° |
| C16 | C15 | C26 | 120.2° | 119.7° |
| C16 | C15 | C14 | 120.6° | 120.1° |
| C15 | C16 | H161 | 120.3° | 120.0° |
| C26 | C15 | C14 | 118.8° | 120.1° |
| C15 | C26 | H261 | 120.1° | 120.1° |
| C15 | C14 | C10 | 128.5° | 126.8° |
| C15 | C14 | C27 | 125.7° | 126.7° |
| O12 | C11 | O13 | 122.6° | 120.0° |
| O12 | C11 | C10 | 116.5° | 120.0° |
| O13 | C11 | C10 | 119.7° | 120.0° |
| C11 | O13 | H1 | 109.5° | 114.0° |
| C11 | C10 | C14 | 129.7° | 125.5° |
| C11 | C10 | N09 | 119.9° | 125.5° |
| C10 | C14 | C27 | 105.5° | 106.4° |
| C14 | C10 | N09 | 109.9° | 109.0° |
| C14 | C27 | C28 | 132.4° | 133.6° |
| C14 | C27 | C08 | 107.3° | 106.4° |
| C10 | N09 | C08 | 109.8° | 110.1° |
| C10 | N09 | H091 | 125.1° | 124.9° |
| C28 | C27 | C08 | 120.3° | 120.0° |
| C27 | C28 | C29 | 119.1° | 119.8° |
| C27 | C28 | H281 | 120.5° | 120.1° |
| C27 | C08 | N09 | 107.5° | 108.0° |
| C27 | C08 | C07 | 120.2° | 119.2° |
| C28 | C29 | C30 | 120.6° | 120.5° |
| C29 | C28 | H281 | 120.4° | 120.1° |
| C28 | C29 | H291 | 119.7° | 119.8° |
| N09 | C08 | C07 | 132.2° | 132.8° |
| C08 | N09 | H091 | 125.1° | 125.0° |
| C08 | C07 | C30 | 118.7° | 119.9° |
| C08 | C07 | C05 | 118.9° | 120.1° |
| C29 | C30 | C07 | 121.0° | 120.7° |
| C30 | C29 | H291 | 119.7° | 119.8° |
| C29 | C30 | H301 | 119.5° | 119.7° |
| O03 | C02 | C01 | 123.0° | 120.0° |
| O03 | C02 | O04 | 120.5° | 120.0° |
| C30 | C07 | C05 | 122.4° | 120.0° |
| C07 | C30 | H301 | 119.5° | 119.7° |
| C07 | C05 | O04 | 110.7° | 109.5° |
| C07 | C05 | C06 | 110.0° | 109.5° |
| C07 | C05 | H051 | 109.2° | 109.5° |
| C01 | C02 | O04 | 116.5° | 120.0° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | O04 | C05 | 113.7° | 117.0° |
| O04 | C05 | C06 | 106.0° | 109.5° |
| O04 | C05 | H051 | 111.2° | 109.5° |
| C06 | C05 | H051 | 109.7° | 109.4° |
| C05 | C06 | H061 | 109.5° | 109.5° |
| C05 | C06 | H062 | 109.5° | 109.5° |
| C05 | C06 | H063 | 109.5° | 109.4° |
| H192 | C19 | H191 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H061 | C06 | H063 | 109.4° | 109.5° |
| H062 | C06 | H063 | 109.5° | 109.4° |
| H212 | N21 | H211 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N21 | S20 | C19 | O22 | 121.3° | 111.6° |
| N21 | S20 | C19 | O23 | 119.9° | 111.6° |
| N21 | S20 | C19 | C18 | 173.0° | 180.0° |
| N21 | S20 | O22 | O23 | 115.7° | 116.8° |
| N21 | S20 | C19 | H192 | 52.9° | 59.9° |
| N21 | S20 | C19 | H191 | 67.0° | 60.0° |
| S20 | N21 | H212 | H211 | 120.0° | 179.9° |
| S20 | C19 | C18 | H192 | 120.0° | 120.0° |
| S20 | C19 | C18 | H191 | 120.0° | 120.0° |
| C19 | S20 | O22 | O23 | 123.8° | 131.5° |
| S20 | C19 | C18 | C17 | 82.1° | 90.0° |
| S20 | C19 | C18 | C24 | 97.0° | 89.7° |
| S20 | C19 | H192 | H191 | 119.9° | 120.0° |
| C19 | S20 | N21 | H212 | 180.0° | 0.1° |
| C19 | S20 | N21 | H211 | 60.0° | 180.0° |
| C18 | C19 | S20 | O22 | 65.7° | 68.4° |
| C18 | C19 | S20 | O23 | 53.1° | 68.4° |
| C19 | C18 | C17 | C24 | 179.1° | 179.8° |
| C19 | C18 | C24 | F25 | 2.5° | 0.0° |
| C19 | C18 | C17 | C16 | 179.5° | 179.9° |
| C19 | C18 | C24 | C26 | 179.9° | 180.0° |
| C18 | C19 | H192 | H191 | 120.0° | 120.0° |
| C19 | C18 | C17 | H171 | 0.5° | 0.1° |
| O22 | S20 | C19 | H192 | 174.2° | 171.6° |
| O22 | S20 | C19 | H191 | 54.3° | 51.6° |
| O22 | S20 | N21 | H212 | 56.7° | 116.0° |
| O22 | S20 | N21 | H211 | 63.3° | 63.9° |
| O23 | S20 | C19 | H192 | 67.0° | 51.7° |
| O23 | S20 | C19 | H191 | 173.1° | 171.6° |
| O23 | S20 | N21 | H212 | 56.8° | 116.1° |
| O23 | S20 | N21 | H211 | 176.7° | 64.0° |
| C17 | C18 | C24 | F25 | 178.4° | 179.7° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C17 | C18 | C24 | C26 | 0.8° | 0.3° |
| C18 | C17 | C16 | C15 | 1.7° | 0.1° |
| C18 | C17 | C16 | H161 | 178.3° | 180.0° |
| C17 | C18 | C19 | H192 | 157.9° | 150.0° |
| C17 | C18 | C19 | H191 | 37.9° | 30.0° |
| C18 | C24 | F25 | C26 | 177.7° | 180.0° |
| C24 | C18 | C17 | C16 | 0.4° | 0.3° |
| C18 | C24 | C26 | C15 | 0.9° | 0.0° |
| C24 | C18 | C19 | H192 | 23.1° | 30.3° |
| C24 | C18 | C19 | H191 | 143.0° | 150.3° |
| C18 | C24 | C26 | H261 | 179.1° | 180.0° |
| C24 | C18 | C17 | H171 | 179.6° | 179.7° |
| F25 | C24 | C26 | C15 | 176.8° | 180.0° |
| F25 | C24 | C26 | H261 | 3.2° | 0.0° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | C26 | 3.4° | 0.2° |
| C17 | C16 | C15 | C14 | 176.7° | 180.0° |
| C24 | C26 | C15 | C16 | 3.1° | 0.2° |
| C24 | C26 | C15 | H261 | 180.0° | 180.0° |
| C24 | C26 | C15 | C14 | 176.4° | 180.0° |
| C16 | C15 | C26 | C14 | 173.4° | 179.8° |
| C16 | C15 | C14 | C10 | 144.8° | 64.9° |
| C16 | C15 | C14 | C27 | 42.7° | 115.0° |
| C16 | C15 | C26 | H261 | 177.0° | 179.8° |
| C15 | C16 | C17 | H171 | 178.3° | 179.9° |
| C26 | C15 | C14 | C10 | 41.8° | 115.3° |
| C26 | C15 | C14 | C27 | 130.6° | 64.8° |
| C26 | C15 | C16 | H161 | 176.6° | 179.8° |
| C15 | C14 | C10 | C11 | 13.1° | 0.2° |
| C15 | C14 | C10 | C27 | 173.7° | 180.0° |
| C15 | C14 | C10 | N09 | 175.2° | 180.0° |
| C15 | C14 | C27 | C28 | 5.3° | 0.3° |
| C15 | C14 | C27 | C08 | 175.2° | 179.8° |
| C14 | C15 | C16 | H161 | 3.3° | 0.0° |
| C14 | C15 | C26 | H261 | 3.6° | 0.0° |
| O12 | C11 | O13 | C10 | 167.4° | 179.9° |
| O12 | C11 | C10 | C14 | 40.2° | 0.2° |
| O12 | C11 | C10 | N09 | 130.9° | 179.9° |
| O12 | C11 | O13 | H1 | 0.0° | 0.1° |
| O13 | C11 | C10 | C14 | 151.6° | 179.7° |
| O13 | C11 | C10 | N09 | 37.3° | 0.0° |
| C11 | C10 | C14 | N09 | 171.8° | 179.8° |
| C11 | C10 | C14 | C27 | 173.2° | 179.8° |
| C11 | C10 | N09 | C08 | 173.8° | 179.9° |
| C11 | C10 | N09 | H091 | 6.2° | 0.1° |
| C10 | C11 | O13 | H1 | 167.4° | 180.0° |
| C10 | C14 | C27 | C28 | 179.2° | 179.8° |
| C10 | C14 | C27 | C08 | 1.3° | 0.3° |
| C14 | C10 | N09 | C08 | 1.1° | 0.3° |
| C14 | C10 | N09 | H091 | 178.9° | 179.7° |
| C27 | C14 | C10 | N09 | 1.5° | 0.0° |
| C14 | C27 | C28 | C08 | 179.5° | 179.4° |
| C14 | C27 | C28 | C29 | 177.1° | 179.4° |
| C14 | C27 | C08 | N09 | 0.7° | 0.5° |
| C14 | C27 | C08 | C07 | 176.9° | 179.6° |
| C14 | C27 | C28 | H281 | 2.9° | 0.5° |
| C10 | N09 | C08 | C27 | 0.2° | 0.5° |
| C10 | N09 | C08 | H091 | 180.0° | 180.0° |
| C10 | N09 | C08 | C07 | 177.4° | 179.7° |
| C27 | C28 | C29 | H281 | 180.0° | 180.0° |
| C28 | C27 | C08 | N09 | 179.7° | 180.0° |
| C28 | C27 | C08 | C07 | 2.7° | 0.1° |
| C27 | C28 | C29 | C30 | 0.8° | 0.0° |
| C27 | C28 | C29 | H291 | 179.2° | 180.0° |
| C08 | C27 | C28 | C29 | 2.3° | 0.0° |
| C27 | C08 | N09 | C07 | 177.2° | 179.9° |
| C27 | C08 | C07 | C30 | 1.4° | 0.1° |
| C27 | C08 | C07 | C05 | 179.8° | 180.0° |
| C08 | C27 | C28 | H281 | 177.6° | 179.9° |
| C27 | C08 | N09 | H091 | 179.7° | 179.5° |
| C28 | C29 | C30 | H291 | 180.0° | 180.0° |
| C28 | C29 | C30 | C07 | 0.4° | 0.1° |
| C28 | C29 | C30 | H301 | 179.6° | 179.9° |
| N09 | C08 | C07 | C30 | 178.3° | 180.0° |
| N09 | C08 | C07 | C05 | 2.9° | 0.1° |
| C08 | C07 | C30 | C29 | 0.1° | 0.1° |
| C08 | C07 | C30 | C05 | 178.7° | 179.9° |
| C08 | C07 | C05 | O04 | 114.4° | 154.9° |
| C08 | C07 | C05 | C06 | 128.9° | 85.1° |
| C08 | C07 | C05 | H051 | 8.4° | 34.9° |
| C08 | C07 | C30 | H301 | 179.9° | 180.0° |
| C07 | C08 | N09 | H091 | 2.5° | 0.4° |
| C29 | C30 | C07 | H301 | 180.0° | 179.9° |
| C29 | C30 | C07 | C05 | 178.6° | 180.0° |
| C30 | C29 | C28 | H281 | 179.2° | 179.9° |
| O03 | C02 | C01 | O04 | 178.2° | 180.0° |
| O03 | C02 | O04 | C05 | 1.0° | 0.0° |
| O03 | C02 | C01 | H011 | 0.0° | 120.0° |
| O03 | C02 | C01 | H013 | 120.0° | 0.0° |
| O03 | C02 | C01 | H012 | 120.0° | 120.0° |
| C30 | C07 | C05 | O04 | 66.9° | 25.0° |
| C30 | C07 | C05 | C06 | 49.9° | 95.0° |
| C30 | C07 | C05 | H051 | 170.3° | 145.0° |
| C07 | C30 | C29 | H291 | 179.6° | 180.0° |
| C07 | C05 | O04 | C02 | 78.1° | 150.0° |
| C07 | C05 | O04 | C06 | 119.2° | 120.0° |
| C07 | C05 | O04 | H051 | 121.5° | 120.0° |
| C07 | C05 | C06 | H051 | 120.1° | 120.0° |
| C07 | C05 | C06 | H061 | 180.0° | 60.0° |
| C07 | C05 | C06 | H062 | 60.0° | 60.0° |
| C07 | C05 | C06 | H063 | 60.0° | 180.0° |
| C05 | C07 | C30 | H301 | 1.4° | 0.1° |
| C01 | C02 | O04 | C05 | 179.3° | 180.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | O04 | C05 | C06 | 162.7° | 90.0° |
| O04 | C02 | C01 | H011 | 178.2° | 60.0° |
| O04 | C02 | C01 | H013 | 58.2° | 180.0° |
| O04 | C02 | C01 | H012 | 61.8° | 60.0° |
| C02 | O04 | C05 | H051 | 43.4° | 30.0° |
| O04 | C05 | C06 | H051 | 120.2° | 120.0° |
| O04 | C05 | C06 | H061 | 60.3° | 60.0° |
| O04 | C05 | C06 | H062 | 59.7° | 180.0° |
| O04 | C05 | C06 | H063 | 179.7° | 60.0° |
| C05 | C06 | H061 | H062 | 120.0° | 120.0° |
| C05 | C06 | H061 | H063 | 120.0° | 120.0° |
| C05 | C06 | H062 | H063 | 120.0° | 120.0° |
| H161 | C16 | C17 | H171 | 1.7° | 0.0° |
| H281 | C28 | C29 | H291 | 0.8° | 0.0° |
| H011 | C01 | H013 | H012 | 120.0° | 119.9° |
| H051 | C05 | C06 | H061 | 59.9° | 180.0° |
| H051 | C05 | C06 | H062 | 179.9° | 60.0° |
| H051 | C05 | C06 | H063 | 60.1° | 60.0° |
| H061 | C06 | H062 | H063 | 120.0° | 120.0° |
| H291 | C29 | C30 | H301 | 0.4° | 0.1° |
