XC8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.44Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.55Å | |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| F23 | C21 | sing | 1.40Å | 1.39Å | |
| N04 | C02 | sing | 1.35Å | 1.47Å | |
| N04 | C05 | sing | 1.47Å | 1.49Å | |
| F24 | C21 | sing | 1.40Å | 1.38Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C20 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | O03 | doub | 1.21Å | 1.22Å | |
| C16 | C25 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | O15 | sing | 1.36Å | 1.41Å | |
| C21 | F22 | sing | 1.40Å | 1.36Å | |
| C14 | O15 | sing | 1.43Å | 1.37Å | |
| C14 | C05 | sing | 1.53Å | 1.54Å | |
| C14 | O13 | sing | 1.43Å | 1.45Å | |
| C25 | C26 | sing | 1.48Å | 1.55Å | |
| C32 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.53Å | 1.50Å | |
| C06 | O07 | sing | 1.43Å | 1.45Å | |
| C06 | C08 | sing | 1.53Å | 1.49Å | |
| O13 | C10 | sing | 1.43Å | 1.52Å | |
| C10 | C08 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C26 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | C29 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | O09 | sing | 1.43Å | 1.44Å | |
| C11 | O12 | sing | 1.43Å | 1.40Å | |
| C27 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | F30 | sing | 1.35Å | 1.37Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| O07 | H071 | sing | 0.97Å | 0.95Å | |
| O09 | H091 | sing | 0.97Å | 0.95Å | |
| O12 | H121 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 119.8° | 120.3° |
| C18 | C19 | C20 | 119.9° | 120.2° |
| C19 | C18 | H181 | 120.1° | 119.8° |
| C18 | C19 | H191 | 120.1° | 119.9° |
| C18 | C17 | C16 | 119.3° | 120.1° |
| C18 | C17 | H171 | 120.3° | 120.0° |
| C17 | C18 | H181 | 120.1° | 119.8° |
| C01 | C02 | N04 | 116.9° | 120.0° |
| C01 | C02 | O03 | 120.7° | 120.1° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C19 | C20 | C21 | 121.2° | 120.0° |
| C19 | C20 | C25 | 119.8° | 119.9° |
| C20 | C19 | H191 | 120.0° | 119.9° |
| C17 | C16 | C25 | 120.7° | 119.8° |
| C17 | C16 | O15 | 124.9° | 120.2° |
| C16 | C17 | H171 | 120.3° | 120.0° |
| F23 | C21 | F24 | 111.8° | 109.5° |
| F23 | C21 | C20 | 107.5° | 109.5° |
| F23 | C21 | F22 | 108.8° | 109.5° |
| C02 | N04 | C05 | 121.0° | 120.1° |
| N04 | C02 | O03 | 122.4° | 119.9° |
| C02 | N04 | H041 | 119.5° | 120.0° |
| N04 | C05 | C14 | 106.0° | 109.6° |
| N04 | C05 | C06 | 110.9° | 109.5° |
| N04 | C05 | H051 | 109.1° | 109.5° |
| C05 | N04 | H041 | 119.5° | 119.9° |
| F24 | C21 | C20 | 108.7° | 109.5° |
| F24 | C21 | F22 | 109.3° | 109.5° |
| C21 | C20 | C25 | 119.1° | 120.0° |
| C20 | C21 | F22 | 110.7° | 109.5° |
| C20 | C25 | C16 | 120.5° | 119.7° |
| C20 | C25 | C26 | 123.9° | 120.2° |
| C25 | C16 | O15 | 114.4° | 120.1° |
| C16 | C25 | C26 | 115.5° | 120.2° |
| C16 | O15 | C14 | 116.0° | 117.0° |
| O15 | C14 | C05 | 106.6° | 109.5° |
| O15 | C14 | O13 | 108.1° | 109.5° |
| O15 | C14 | H141 | 111.0° | 109.5° |
| C05 | C14 | O13 | 112.8° | 109.4° |
| C14 | C05 | C06 | 113.4° | 109.2° |
| C14 | C05 | H051 | 108.4° | 109.5° |
| C05 | C14 | H141 | 108.6° | 109.4° |
| C14 | O13 | C10 | 111.8° | 114.1° |
| O13 | C14 | H141 | 109.7° | 109.5° |
| C25 | C26 | C32 | 119.8° | 120.1° |
| C25 | C26 | C27 | 119.5° | 120.1° |
| C26 | C32 | C31 | 119.5° | 119.9° |
| C32 | C26 | C27 | 120.7° | 119.8° |
| C26 | C32 | H321 | 120.2° | 120.0° |
| C32 | C31 | C29 | 119.9° | 120.1° |
| C32 | C31 | H311 | 120.0° | 119.9° |
| C31 | C32 | H321 | 120.3° | 120.1° |
| C05 | C06 | O07 | 107.3° | 109.6° |
| C05 | C06 | C08 | 107.3° | 109.0° |
| C06 | C05 | H051 | 109.0° | 109.6° |
| C05 | C06 | H061 | 110.0° | 109.6° |
| O07 | C06 | C08 | 111.6° | 109.6° |
| O07 | C06 | H061 | 110.7° | 109.6° |
| C06 | O07 | H071 | 109.5° | 114.0° |
| C06 | C08 | C10 | 110.9° | 109.2° |
| C06 | C08 | O09 | 105.8° | 109.5° |
| C08 | C06 | H061 | 110.0° | 109.6° |
| C06 | C08 | H081 | 109.0° | 109.5° |
| O13 | C10 | C08 | 109.8° | 109.4° |
| O13 | C10 | C11 | 106.8° | 109.5° |
| O13 | C10 | H101 | 108.4° | 109.5° |
| C08 | C10 | C11 | 114.4° | 109.5° |
| C10 | C08 | O09 | 112.2° | 109.5° |
| C08 | C10 | H101 | 108.6° | 109.5° |
| C10 | C08 | H081 | 108.9° | 109.5° |
| C10 | C11 | O12 | 111.4° | 109.5° |
| C10 | C11 | H111 | 109.0° | 109.5° |
| C10 | C11 | H112 | 109.0° | 109.5° |
| C11 | C10 | H101 | 108.7° | 109.5° |
| C26 | C27 | C28 | 119.7° | 119.9° |
| C26 | C27 | H271 | 120.2° | 120.1° |
| C31 | C29 | C28 | 120.3° | 120.2° |
| C31 | C29 | F30 | 118.6° | 119.9° |
| C29 | C31 | H311 | 120.0° | 120.0° |
| O09 | C08 | H081 | 109.9° | 109.6° |
| C08 | O09 | H091 | 109.5° | 114.0° |
| O12 | C11 | H111 | 109.0° | 109.5° |
| O12 | C11 | H112 | 109.0° | 109.5° |
| C11 | O12 | H121 | 109.5° | 114.0° |
| C27 | C28 | C29 | 119.9° | 120.2° |
| C28 | C27 | H271 | 120.1° | 120.1° |
| C27 | C28 | H281 | 120.0° | 119.9° |
| C28 | C29 | F30 | 121.1° | 120.0° |
| C29 | C28 | H281 | 120.1° | 119.9° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C18 | C19 | C20 | H191 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.8° | 0.0° |
| C18 | C19 | C20 | C21 | 179.7° | 180.0° |
| C18 | C19 | C20 | C25 | 0.0° | 0.0° |
| C19 | C18 | C17 | H171 | 179.2° | 180.0° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C18 | C17 | C16 | H171 | 180.0° | 180.0° |
| C18 | C17 | C16 | C25 | 0.6° | 0.0° |
| C18 | C17 | C16 | O15 | 179.8° | 179.7° |
| C17 | C18 | C19 | H191 | 179.5° | 179.9° |
| C01 | C02 | N04 | O03 | 179.0° | 180.0° |
| C01 | C02 | N04 | C05 | 179.6° | 180.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | N04 | H041 | 0.3° | 0.0° |
| C19 | C20 | C21 | F23 | 0.7° | 120.0° |
| C19 | C20 | C21 | F24 | 121.8° | 120.0° |
| C19 | C20 | C21 | C25 | 179.7° | 180.0° |
| C19 | C20 | C25 | C16 | 0.2° | 0.0° |
| C19 | C20 | C21 | F22 | 118.1° | 0.0° |
| C19 | C20 | C25 | C26 | 179.6° | 179.7° |
| C20 | C19 | C18 | H181 | 179.5° | 180.0° |
| C17 | C16 | C25 | C20 | 0.1° | 0.0° |
| C17 | C16 | C25 | O15 | 179.6° | 179.7° |
| C17 | C16 | O15 | C14 | 0.5° | 0.3° |
| C17 | C16 | C25 | C26 | 179.3° | 179.7° |
| C16 | C17 | C18 | H181 | 179.3° | 180.0° |
| F23 | C21 | F24 | C20 | 118.5° | 120.0° |
| F23 | C21 | F24 | F22 | 120.5° | 120.0° |
| F23 | C21 | C20 | F22 | 118.7° | 120.0° |
| F23 | C21 | C20 | C25 | 179.0° | 60.0° |
| C02 | N04 | C05 | H041 | 180.0° | 179.9° |
| C02 | N04 | C05 | C14 | 109.6° | 85.2° |
| C02 | N04 | C05 | C06 | 126.9° | 155.0° |
| N04 | C02 | C01 | H013 | 179.0° | 90.0° |
| N04 | C02 | C01 | H012 | 59.1° | 30.0° |
| N04 | C02 | C01 | H011 | 61.0° | 150.0° |
| C02 | N04 | C05 | H051 | 6.9° | 34.9° |
| C05 | N04 | C02 | O03 | 1.3° | 0.0° |
| N04 | C05 | C14 | O15 | 68.8° | 62.4° |
| N04 | C05 | C14 | C06 | 121.9° | 120.0° |
| N04 | C05 | C14 | H051 | 117.0° | 120.1° |
| N04 | C05 | C14 | O13 | 172.7° | 177.6° |
| N04 | C05 | C06 | H051 | 120.0° | 120.1° |
| N04 | C05 | C06 | O07 | 65.9° | 63.1° |
| N04 | C05 | C06 | C08 | 174.1° | 177.0° |
| N04 | C05 | C06 | H061 | 54.5° | 57.1° |
| N04 | C05 | C14 | H141 | 50.8° | 57.6° |
| F24 | C21 | C20 | F22 | 120.1° | 120.0° |
| F24 | C21 | C20 | C25 | 57.9° | 60.0° |
| C21 | C20 | C25 | C16 | 179.9° | 180.0° |
| C21 | C20 | C25 | C26 | 0.8° | 0.3° |
| C21 | C20 | C19 | H191 | 0.4° | 0.1° |
| C20 | C25 | C16 | C26 | 179.4° | 179.7° |
| C20 | C25 | C16 | O15 | 179.8° | 179.7° |
| C25 | C20 | C21 | F22 | 62.3° | 180.0° |
| C20 | C25 | C26 | C32 | 94.1° | 114.4° |
| C20 | C25 | C26 | C27 | 88.1° | 65.3° |
| C25 | C20 | C19 | H191 | 180.0° | 179.9° |
| O03 | C02 | C01 | H013 | 0.0° | 90.0° |
| O03 | C02 | C01 | H012 | 120.0° | 150.0° |
| O03 | C02 | C01 | H011 | 120.0° | 29.9° |
| O03 | C02 | N04 | H041 | 178.7° | 179.9° |
| C25 | C16 | O15 | C14 | 179.8° | 180.0° |
| C16 | C25 | C26 | C32 | 86.5° | 65.3° |
| C16 | C25 | C26 | C27 | 91.3° | 115.0° |
| C25 | C16 | C17 | H171 | 179.4° | 180.0° |
| C16 | O15 | C14 | C05 | 163.7° | 175.0° |
| C16 | O15 | C14 | O13 | 74.7° | 65.1° |
| O15 | C16 | C25 | C26 | 0.3° | 0.0° |
| C16 | O15 | C14 | H141 | 45.6° | 55.0° |
| O15 | C16 | C17 | H171 | 0.2° | 0.3° |
| O15 | C14 | C05 | O13 | 118.5° | 120.0° |
| O15 | C14 | C05 | H141 | 119.6° | 120.0° |
| O15 | C14 | O13 | H141 | 121.2° | 120.0° |
| O15 | C14 | C05 | C06 | 169.3° | 177.6° |
| O15 | C14 | O13 | C10 | 166.8° | 178.8° |
| O15 | C14 | C05 | H051 | 48.1° | 57.7° |
| C05 | C14 | O13 | H141 | 121.2° | 119.9° |
| C14 | C05 | C06 | H051 | 120.8° | 119.9° |
| C14 | C05 | C06 | O07 | 174.9° | 176.8° |
| C14 | C05 | C06 | C08 | 54.9° | 57.0° |
| C05 | C14 | O13 | C10 | 49.3° | 61.1° |
| C14 | C05 | C06 | H061 | 64.6° | 62.9° |
| C14 | C05 | N04 | H041 | 70.4° | 94.7° |
| O13 | C14 | C05 | C06 | 50.8° | 57.6° |
| C14 | O13 | C10 | C08 | 55.2° | 61.2° |
| C14 | O13 | C10 | C11 | 179.8° | 178.8° |
| C14 | O13 | C10 | H101 | 63.2° | 58.8° |
| O13 | C14 | C05 | H051 | 70.3° | 62.3° |
| C25 | C26 | C32 | C27 | 177.7° | 179.7° |
| C25 | C26 | C32 | C31 | 178.9° | 179.6° |
| C25 | C26 | C27 | C28 | 178.9° | 180.0° |
| C25 | C26 | C27 | H271 | 1.1° | 0.0° |
| C25 | C26 | C32 | H321 | 1.1° | 0.0° |
| C26 | C32 | C31 | H321 | 180.0° | 179.6° |
| C26 | C32 | C31 | C29 | 0.6° | 0.7° |
| C32 | C26 | C27 | C28 | 1.2° | 0.3° |
| C32 | C26 | C27 | H271 | 178.8° | 179.8° |
| C26 | C32 | C31 | H311 | 179.4° | 179.7° |
| C31 | C32 | C26 | C27 | 1.2° | 0.6° |
| C32 | C31 | C29 | H311 | 180.0° | 179.6° |
| C32 | C31 | C29 | C28 | 0.1° | 0.4° |
| C32 | C31 | C29 | F30 | 180.0° | 179.7° |
| C05 | C06 | O07 | C08 | 117.2° | 119.5° |
| C05 | C06 | O07 | H061 | 120.0° | 120.2° |
| C05 | C06 | C08 | H061 | 119.6° | 119.9° |
| C05 | C06 | C08 | C10 | 61.5° | 57.0° |
| C05 | C06 | C08 | O09 | 60.5° | 62.9° |
| C05 | C06 | C08 | H081 | 178.5° | 176.9° |
| C06 | C05 | C14 | H141 | 71.1° | 62.4° |
| C06 | C05 | N04 | H041 | 53.1° | 25.1° |
| C05 | C06 | O07 | H071 | 180.0° | 180.0° |
| O07 | C06 | C08 | H061 | 123.2° | 120.2° |
| O07 | C06 | C08 | C10 | 178.7° | 176.9° |
| O07 | C06 | C08 | O09 | 56.8° | 57.0° |
| O07 | C06 | C05 | H051 | 54.1° | 56.9° |
| O07 | C06 | C08 | H081 | 61.3° | 63.2° |
| C06 | C08 | C10 | O13 | 62.2° | 57.6° |
| C06 | C08 | C10 | O09 | 118.1° | 119.9° |
| C06 | C08 | C10 | H081 | 120.0° | 119.9° |
| C06 | C08 | C10 | C11 | 177.7° | 177.6° |
| C06 | C08 | O09 | H081 | 117.6° | 120.1° |
| C06 | C08 | C10 | H101 | 56.1° | 62.4° |
| C08 | C06 | C05 | H051 | 65.9° | 63.0° |
| C08 | C06 | O07 | H071 | 62.8° | 60.4° |
| C06 | C08 | O09 | H091 | 180.0° | 179.7° |
| O13 | C10 | C08 | C11 | 120.1° | 120.0° |
| O13 | C10 | C08 | H101 | 118.3° | 120.0° |
| O13 | C10 | C11 | H101 | 116.8° | 120.1° |
| O13 | C10 | C08 | O09 | 55.9° | 62.3° |
| O13 | C10 | C11 | O12 | 43.9° | 65.0° |
| O13 | C10 | C11 | H111 | 76.4° | 174.9° |
| O13 | C10 | C11 | H112 | 164.2° | 55.0° |
| O13 | C10 | C08 | H081 | 177.7° | 177.5° |
| C10 | O13 | C14 | H141 | 72.0° | 58.8° |
| C08 | C10 | C11 | H101 | 121.5° | 120.0° |
| C10 | C08 | O09 | H081 | 121.4° | 120.2° |
| C08 | C10 | C11 | O12 | 77.8° | 175.0° |
| C08 | C10 | C11 | H111 | 161.9° | 55.0° |
| C08 | C10 | C11 | H112 | 42.4° | 65.0° |
| C10 | C08 | C06 | H061 | 58.1° | 62.9° |
| C10 | C08 | O09 | H091 | 58.9° | 60.0° |
| C11 | C10 | C08 | O09 | 64.2° | 57.7° |
| C10 | C11 | O12 | H111 | 120.3° | 120.0° |
| C10 | C11 | O12 | H112 | 120.3° | 120.0° |
| C10 | C11 | H111 | H112 | 119.1° | 120.0° |
| C11 | C10 | C08 | H081 | 57.7° | 62.5° |
| C10 | C11 | O12 | H121 | 180.0° | 180.0° |
| C26 | C27 | C28 | H271 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.7° | 0.0° |
| C26 | C27 | C28 | H281 | 179.3° | 180.0° |
| C27 | C26 | C32 | H321 | 178.8° | 179.8° |
| C31 | C29 | C28 | C27 | 0.1° | 0.0° |
| C31 | C29 | C28 | F30 | 180.0° | 180.0° |
| C31 | C29 | C28 | H281 | 179.9° | 180.0° |
| C29 | C31 | C32 | H321 | 179.4° | 179.7° |
| O09 | C08 | C10 | H101 | 174.2° | 177.7° |
| O09 | C08 | C06 | H061 | 180.0° | 177.2° |
| O12 | C11 | H111 | H112 | 119.1° | 120.0° |
| O12 | C11 | C10 | H101 | 160.6° | 55.0° |
| C27 | C28 | C29 | H281 | 180.0° | 180.0° |
| C27 | C28 | C29 | F30 | 179.9° | 180.0° |
| C29 | C28 | C27 | H271 | 179.4° | 179.9° |
| C28 | C29 | C31 | H311 | 179.9° | 180.0° |
| F30 | C29 | C28 | H281 | 0.1° | 0.0° |
| F30 | C29 | C31 | H311 | 0.1° | 0.0° |
| H111 | C11 | C10 | H101 | 40.4° | 65.1° |
| H111 | C11 | O12 | H121 | 59.7° | 59.9° |
| H112 | C11 | C10 | H101 | 79.1° | 175.0° |
| H112 | C11 | O12 | H121 | 59.7° | 60.0° |
| H101 | C10 | C08 | H081 | 63.9° | 57.5° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 174.6° | 177.1° |
| H051 | C05 | C14 | H141 | 167.8° | 177.7° |
| H051 | C05 | N04 | H041 | 173.1° | 145.2° |
| H061 | C06 | C08 | H081 | 61.9° | 57.0° |
| H061 | C06 | O07 | H071 | 60.0° | 59.8° |
| H081 | C08 | O09 | H091 | 62.5° | 60.1° |
| H171 | C17 | C18 | H181 | 0.8° | 0.1° |
| H181 | C18 | C19 | H191 | 0.5° | 0.0° |
| H271 | C27 | C28 | H281 | 0.6° | 0.1° |
| H311 | C31 | C32 | H321 | 0.6° | 0.1° |
