XCD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O10 | N09 | sing | 1.21Å | 1.38Å | Aromatic |
| O10 | C11 | sing | 1.34Å | 1.33Å | Aromatic |
| N09 | C08 | doub | 1.30Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C13 | doub | 1.35Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.50Å | |
| C08 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C08 | C06 | sing | 1.51Å | 1.50Å | |
| C06 | N05 | sing | 1.47Å | 1.41Å | |
| N05 | C04 | sing | 1.35Å | 1.41Å | |
| O14 | C04 | doub | 1.22Å | 1.20Å | |
| C04 | C03 | sing | 1.47Å | 1.50Å | |
| C03 | N15 | sing | 1.38Å | 1.34Å | Aromatic |
| C03 | C02 | doub | 1.37Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.36Å | 1.34Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.37Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.49Å | 1.52Å | |
| C18 | C22 | sing | 1.47Å | 1.42Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.37Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.41Å | 1.38Å | Aromatic |
| C19 | N20 | sing | 1.37Å | 1.34Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | N20 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C30 | doub | 1.39Å | 1.42Å | Aromatic |
| C25 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| F28 | C26 | sing | 1.40Å | 1.33Å | |
| C26 | F27 | sing | 1.40Å | 1.33Å | |
| C26 | F29 | sing | 1.40Å | 1.34Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N09 | O10 | C11 | 111.4° | 111.6° |
| O10 | N09 | C08 | 106.6° | 111.6° |
| O10 | C11 | C12 | 125.8° | 126.8° |
| O10 | C11 | C13 | 106.7° | 106.5° |
| N09 | C08 | C13 | 108.1° | 106.5° |
| N09 | C08 | C06 | 125.7° | 126.8° |
| C12 | C11 | C13 | 127.4° | 126.8° |
| C11 | C12 | H121 | 109.5° | 109.4° |
| C11 | C12 | H123 | 109.4° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C13 | C08 | 107.1° | 103.9° |
| C11 | C13 | H131 | 126.4° | 128.0° |
| C07 | C06 | C08 | 112.8° | 109.5° |
| C07 | C06 | N05 | 109.7° | 109.4° |
| C07 | C06 | H061 | 109.8° | 109.5° |
| C06 | C07 | H073 | 109.5° | 109.4° |
| C06 | C07 | H071 | 109.5° | 109.5° |
| C06 | C07 | H072 | 109.5° | 109.5° |
| C13 | C08 | C06 | 126.1° | 126.8° |
| C08 | C13 | H131 | 126.4° | 128.1° |
| C08 | C06 | N05 | 103.7° | 109.5° |
| C08 | C06 | H061 | 109.7° | 109.5° |
| C06 | N05 | C04 | 120.1° | 120.0° |
| N05 | C06 | H061 | 111.0° | 109.5° |
| C06 | N05 | H051 | 120.0° | 120.0° |
| N05 | C04 | O14 | 120.3° | 120.1° |
| N05 | C04 | C03 | 116.6° | 120.0° |
| C04 | N05 | H051 | 119.9° | 120.0° |
| O14 | C04 | C03 | 123.1° | 120.0° |
| C04 | C03 | N15 | 122.5° | 126.0° |
| C04 | C03 | C02 | 129.3° | 126.0° |
| N15 | C03 | C02 | 108.1° | 108.0° |
| C03 | N15 | C16 | 110.1° | 108.8° |
| C03 | N15 | H151 | 124.9° | 125.6° |
| C03 | C02 | C01 | 127.2° | 126.4° |
| C03 | C02 | C17 | 106.2° | 107.2° |
| N15 | C16 | C17 | 107.6° | 108.5° |
| N15 | C16 | H161 | 126.2° | 125.7° |
| C16 | N15 | H151 | 124.9° | 125.6° |
| C01 | C02 | C17 | 126.6° | 126.4° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C17 | C16 | 107.9° | 107.5° |
| C02 | C17 | C18 | 126.4° | 126.3° |
| C16 | C17 | C18 | 125.6° | 126.2° |
| C17 | C16 | H161 | 126.2° | 125.8° |
| C17 | C18 | C22 | 123.5° | 126.6° |
| C17 | C18 | C19 | 129.3° | 126.6° |
| C22 | C18 | C19 | 107.2° | 106.8° |
| C18 | C22 | C23 | 133.6° | 134.0° |
| C18 | C22 | C21 | 106.0° | 106.0° |
| C18 | C19 | N20 | 108.3° | 109.8° |
| C18 | C19 | H191 | 125.9° | 125.1° |
| C22 | C23 | C24 | 119.2° | 119.8° |
| C23 | C22 | C21 | 120.4° | 120.0° |
| C22 | C23 | H231 | 120.4° | 120.1° |
| C23 | C24 | C25 | 120.5° | 120.5° |
| C24 | C23 | H231 | 120.4° | 120.1° |
| C23 | C24 | H241 | 119.8° | 119.8° |
| C22 | C21 | N20 | 109.0° | 107.3° |
| C22 | C21 | C30 | 120.1° | 119.3° |
| C19 | N20 | C21 | 109.5° | 110.1° |
| N20 | C19 | H191 | 125.8° | 125.1° |
| C19 | N20 | H201 | 125.3° | 125.0° |
| C24 | C25 | C30 | 119.9° | 120.6° |
| C24 | C25 | C26 | 120.7° | 119.7° |
| C25 | C24 | H241 | 119.7° | 119.7° |
| N20 | C21 | C30 | 130.9° | 133.4° |
| C21 | N20 | H201 | 125.3° | 124.9° |
| C21 | C30 | C25 | 120.0° | 119.8° |
| C21 | C30 | H301 | 120.0° | 120.1° |
| C30 | C25 | C26 | 119.4° | 119.7° |
| C25 | C30 | H301 | 120.0° | 120.1° |
| C25 | C26 | F28 | 107.9° | 109.5° |
| C25 | C26 | F27 | 111.6° | 109.5° |
| C25 | C26 | F29 | 110.6° | 109.5° |
| F28 | C26 | F27 | 108.5° | 109.5° |
| F28 | C26 | F29 | 108.3° | 109.4° |
| F27 | C26 | F29 | 109.9° | 109.5° |
| H121 | C12 | H123 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H123 | C12 | H122 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H073 | C07 | H071 | 109.4° | 109.4° |
| H073 | C07 | H072 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N09 | O10 | C11 | C12 | 178.4° | 179.8° |
| N09 | O10 | C11 | C13 | 0.5° | 0.1° |
| O10 | N09 | C08 | C13 | 0.2° | 0.1° |
| O10 | N09 | C08 | C06 | 178.5° | 179.8° |
| C11 | O10 | N09 | C08 | 0.4° | 0.0° |
| O10 | C11 | C12 | C13 | 178.7° | 179.9° |
| O10 | C11 | C13 | C08 | 0.3° | 0.2° |
| O10 | C11 | C12 | H121 | 0.0° | 90.0° |
| O10 | C11 | C12 | H123 | 120.0° | 29.9° |
| O10 | C11 | C12 | H122 | 120.0° | 150.0° |
| O10 | C11 | C13 | H131 | 179.7° | 179.9° |
| N09 | C08 | C13 | C11 | 0.1° | 0.2° |
| N09 | C08 | C06 | C07 | 129.6° | 95.0° |
| N09 | C08 | C13 | C06 | 178.6° | 180.0° |
| N09 | C08 | C06 | N05 | 111.8° | 25.0° |
| N09 | C08 | C13 | H131 | 179.9° | 179.9° |
| N09 | C08 | C06 | H061 | 6.8° | 145.0° |
| C12 | C11 | C13 | C08 | 178.5° | 179.7° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H123 | H122 | 120.0° | 120.0° |
| C12 | C11 | C13 | H131 | 1.4° | 0.0° |
| C11 | C13 | C08 | H131 | 180.0° | 179.7° |
| C11 | C13 | C08 | C06 | 178.7° | 179.8° |
| C13 | C11 | C12 | H121 | 178.7° | 90.1° |
| C13 | C11 | C12 | H123 | 61.3° | 150.0° |
| C13 | C11 | C12 | H122 | 58.7° | 30.0° |
| C07 | C06 | C08 | C13 | 52.0° | 85.0° |
| C07 | C06 | C08 | N05 | 118.6° | 120.0° |
| C07 | C06 | C08 | H061 | 122.8° | 120.0° |
| C07 | C06 | N05 | H061 | 121.5° | 120.0° |
| C07 | C06 | N05 | C04 | 88.9° | 85.1° |
| C06 | C07 | H073 | H071 | 120.0° | 119.9° |
| C06 | C07 | H073 | H072 | 120.0° | 120.0° |
| C06 | C07 | H071 | H072 | 120.0° | 120.1° |
| C07 | C06 | N05 | H051 | 91.0° | 95.1° |
| C13 | C08 | C06 | N05 | 66.6° | 155.0° |
| C13 | C08 | C06 | H061 | 174.8° | 35.0° |
| C08 | C06 | N05 | H061 | 117.8° | 120.0° |
| C08 | C06 | N05 | C04 | 150.3° | 155.0° |
| C06 | C08 | C13 | H131 | 1.3° | 0.0° |
| C08 | C06 | C07 | H073 | 180.0° | 180.0° |
| C08 | C06 | C07 | H071 | 60.0° | 60.1° |
| C08 | C06 | C07 | H072 | 60.0° | 60.0° |
| C08 | C06 | N05 | H051 | 29.7° | 24.9° |
| C06 | N05 | C04 | H051 | 180.0° | 179.9° |
| C06 | N05 | C04 | O14 | 1.1° | 0.0° |
| C06 | N05 | C04 | C03 | 178.8° | 180.0° |
| N05 | C06 | C07 | H073 | 65.0° | 60.0° |
| N05 | C06 | C07 | H071 | 175.1° | 180.0° |
| N05 | C06 | C07 | H072 | 55.1° | 60.0° |
| N05 | C04 | O14 | C03 | 177.5° | 180.0° |
| N05 | C04 | C03 | N15 | 0.7° | 0.0° |
| N05 | C04 | C03 | C02 | 176.3° | 179.7° |
| C04 | N05 | C06 | H061 | 32.5° | 34.9° |
| O14 | C04 | C03 | N15 | 178.3° | 180.0° |
| O14 | C04 | C03 | C02 | 1.2° | 0.3° |
| O14 | C04 | N05 | H051 | 178.9° | 179.9° |
| C04 | C03 | N15 | C02 | 177.6° | 179.7° |
| C04 | C03 | N15 | C16 | 178.1° | 180.0° |
| C04 | C03 | C02 | C01 | 2.0° | 0.3° |
| C04 | C03 | C02 | C17 | 177.6° | 179.7° |
| C03 | C04 | N05 | H051 | 1.2° | 0.1° |
| C04 | C03 | N15 | H151 | 1.9° | 0.2° |
| C03 | N15 | C16 | H151 | 180.0° | 179.8° |
| N15 | C03 | C02 | C01 | 179.3° | 180.0° |
| N15 | C03 | C02 | C17 | 0.2° | 0.0° |
| C03 | N15 | C16 | C17 | 0.6° | 0.4° |
| C03 | N15 | C16 | H161 | 179.4° | 179.7° |
| C02 | C03 | N15 | C16 | 0.5° | 0.2° |
| C03 | C02 | C01 | C17 | 179.4° | 180.0° |
| C03 | C02 | C17 | C16 | 0.2° | 0.3° |
| C03 | C02 | C17 | C18 | 178.4° | 180.0° |
| C03 | C02 | C01 | H013 | 89.7° | 90.0° |
| C03 | C02 | C01 | H012 | 150.3° | 30.0° |
| C03 | C02 | C01 | H011 | 30.3° | 150.0° |
| C02 | C03 | N15 | H151 | 179.5° | 180.0° |
| N15 | C16 | C17 | C02 | 0.5° | 0.4° |
| N15 | C16 | C17 | H161 | 180.0° | 179.9° |
| N15 | C16 | C17 | C18 | 178.7° | 179.9° |
| C01 | C02 | C17 | C16 | 179.7° | 179.8° |
| C01 | C02 | C17 | C18 | 2.1° | 0.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C17 | C16 | C18 | 178.2° | 179.7° |
| C02 | C17 | C18 | C22 | 80.6° | 65.0° |
| C02 | C17 | C18 | C19 | 99.5° | 114.7° |
| C17 | C02 | C01 | H013 | 89.7° | 90.0° |
| C17 | C02 | C01 | H012 | 30.3° | 150.0° |
| C17 | C02 | C01 | H011 | 150.2° | 30.0° |
| C02 | C17 | C16 | H161 | 179.5° | 179.7° |
| C16 | C17 | C18 | C22 | 97.3° | 115.3° |
| C16 | C17 | C18 | C19 | 82.6° | 65.0° |
| C17 | C16 | N15 | H151 | 179.4° | 179.8° |
| C17 | C18 | C22 | C19 | 179.9° | 179.7° |
| C17 | C18 | C22 | C23 | 0.7° | 0.0° |
| C17 | C18 | C22 | C21 | 180.0° | 180.0° |
| C17 | C18 | C19 | N20 | 179.6° | 180.0° |
| C17 | C18 | C19 | H191 | 0.4° | 0.0° |
| C18 | C17 | C16 | H161 | 1.3° | 0.0° |
| C18 | C22 | C23 | C21 | 179.3° | 180.0° |
| C18 | C22 | C23 | C24 | 179.7° | 180.0° |
| C22 | C18 | C19 | N20 | 0.3° | 0.2° |
| C18 | C22 | C21 | N20 | 0.5° | 0.1° |
| C18 | C22 | C21 | C30 | 179.9° | 180.0° |
| C22 | C18 | C19 | H191 | 179.7° | 179.7° |
| C18 | C22 | C23 | H231 | 0.3° | 0.0° |
| C19 | C18 | C22 | C23 | 179.2° | 179.8° |
| C19 | C18 | C22 | C21 | 0.1° | 0.2° |
| C18 | C19 | N20 | H191 | 180.0° | 180.0° |
| C18 | C19 | N20 | C21 | 0.6° | 0.2° |
| C18 | C19 | N20 | H201 | 179.4° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C23 | C22 | C21 | N20 | 178.9° | 179.8° |
| C23 | C22 | C21 | C30 | 0.6° | 0.0° |
| C22 | C23 | C24 | H241 | 179.7° | 180.0° |
| C24 | C23 | C22 | C21 | 0.4° | 0.0° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C30 | 0.4° | 0.0° |
| C23 | C24 | C25 | C26 | 179.1° | 180.0° |
| C22 | C21 | N20 | C19 | 0.8° | 0.0° |
| C22 | C21 | N20 | C30 | 179.5° | 179.8° |
| C22 | C21 | C30 | C25 | 0.7° | 0.0° |
| C21 | C22 | C23 | H231 | 179.6° | 179.9° |
| C22 | C21 | C30 | H301 | 179.3° | 179.8° |
| C22 | C21 | N20 | H201 | 179.3° | 179.9° |
| C19 | N20 | C21 | H201 | 180.0° | 179.9° |
| C19 | N20 | C21 | C30 | 179.8° | 179.8° |
| C24 | C25 | C30 | C21 | 0.6° | 0.0° |
| C24 | C25 | C30 | C26 | 178.7° | 180.0° |
| C24 | C25 | C26 | F28 | 54.5° | 120.0° |
| C24 | C25 | C26 | F27 | 64.6° | 0.0° |
| C24 | C25 | C26 | F29 | 172.8° | 120.0° |
| C25 | C24 | C23 | H231 | 179.7° | 179.9° |
| C24 | C25 | C30 | H301 | 179.4° | 179.8° |
| N20 | C21 | C30 | C25 | 178.7° | 179.8° |
| C21 | N20 | C19 | H191 | 179.4° | 179.8° |
| N20 | C21 | C30 | H301 | 1.3° | 0.0° |
| C21 | C30 | C25 | H301 | 180.0° | 179.9° |
| C21 | C30 | C25 | C26 | 179.3° | 180.0° |
| C30 | C21 | N20 | H201 | 0.2° | 0.1° |
| C30 | C25 | C26 | F28 | 124.2° | 60.0° |
| C30 | C25 | C26 | F27 | 116.7° | 180.0° |
| C30 | C25 | C26 | F29 | 6.0° | 60.0° |
| C30 | C25 | C24 | H241 | 179.6° | 180.0° |
| C25 | C26 | F28 | F27 | 121.1° | 120.0° |
| C25 | C26 | F28 | F29 | 119.7° | 120.0° |
| C25 | C26 | F27 | F29 | 123.0° | 120.0° |
| C26 | C25 | C24 | H241 | 0.9° | 0.0° |
| C26 | C25 | C30 | H301 | 0.7° | 0.2° |
| F28 | C26 | F27 | F29 | 118.2° | 120.0° |
| H121 | C12 | H123 | H122 | 120.0° | 120.0° |
| H191 | C19 | N20 | H201 | 0.6° | 0.1° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H061 | C06 | C07 | H073 | 57.2° | 60.0° |
| H061 | C06 | C07 | H071 | 62.7° | 60.0° |
| H061 | C06 | C07 | H072 | 177.3° | 180.0° |
| H061 | C06 | N05 | H051 | 147.5° | 144.9° |
| H073 | C07 | H071 | H072 | 120.0° | 120.0° |
| H161 | C16 | N15 | H151 | 0.6° | 0.1° |
| H231 | C23 | C24 | H241 | 0.3° | 0.0° |
