XCV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C21 | C19 | sing | 1.53Å | 1.51Å | |
| C06 | N05 | sing | 1.47Å | 1.45Å | |
| C06 | C08 | sing | 1.51Å | 1.53Å | |
| C14 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| O15 | C04 | doub | 1.22Å | 1.20Å | |
| C01 | C02 | sing | 1.51Å | 1.54Å | |
| N05 | C04 | sing | 1.35Å | 1.43Å | |
| C04 | C03 | sing | 1.47Å | 1.53Å | |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C18 | sing | 1.40Å | 1.37Å | Aromatic |
| C03 | N16 | sing | 1.38Å | 1.37Å | Aromatic |
| C08 | N09 | doub | 1.31Å | 1.33Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.52Å | |
| C19 | C22 | sing | 1.51Å | 1.55Å | |
| C18 | C17 | doub | 1.35Å | 1.39Å | Aromatic |
| N16 | C17 | sing | 1.36Å | 1.34Å | Aromatic |
| N13 | C12 | trip | 1.14Å | 1.13Å | |
| C12 | C11 | sing | 1.43Å | 1.52Å | |
| C11 | N10 | sing | 1.37Å | 1.31Å | Aromatic |
| N09 | N10 | sing | 1.40Å | 1.36Å | Aromatic |
| C22 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C31 | N30 | sing | 1.32Å | 1.33Å | Aromatic |
| N30 | C25 | doub | 1.32Å | 1.33Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.51Å | 1.53Å | |
| F29 | C26 | sing | 1.40Å | 1.34Å | |
| C26 | F28 | sing | 1.40Å | 1.36Å | |
| C26 | F27 | sing | 1.40Å | 1.35Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | 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 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | N05 | 108.4° | 109.4° |
| C07 | C06 | C08 | 112.2° | 109.5° |
| C07 | C06 | H061 | 109.7° | 109.5° |
| C06 | C07 | H072 | 109.5° | 109.5° |
| C06 | C07 | H073 | 109.5° | 109.5° |
| C06 | C07 | H071 | 109.5° | 109.4° |
| C21 | C20 | C19 | 59.1° | 60.0° |
| C20 | C21 | C19 | 61.2° | 60.0° |
| C21 | C20 | H202 | 120.1° | 117.5° |
| C21 | C20 | H201 | 120.1° | 117.5° |
| C20 | C21 | H212 | 119.8° | 117.5° |
| C20 | C21 | H211 | 119.8° | 117.5° |
| C20 | C19 | C21 | 59.6° | 60.1° |
| C20 | C19 | C18 | 120.0° | 117.5° |
| C20 | C19 | C22 | 116.4° | 117.5° |
| C19 | C20 | H202 | 120.1° | 117.5° |
| C19 | C20 | H201 | 120.1° | 117.5° |
| C21 | C19 | C18 | 113.7° | 117.5° |
| C21 | C19 | C22 | 125.0° | 117.5° |
| C19 | C21 | H212 | 119.8° | 117.5° |
| C19 | C21 | H211 | 119.8° | 117.5° |
| N05 | C06 | C08 | 106.1° | 109.5° |
| C06 | N05 | C04 | 120.8° | 120.0° |
| N05 | C06 | H061 | 110.8° | 109.5° |
| C06 | N05 | H051 | 119.6° | 120.0° |
| C06 | C08 | C14 | 128.5° | 125.6° |
| C06 | C08 | N09 | 122.9° | 125.6° |
| C08 | C06 | H061 | 109.6° | 109.5° |
| C08 | C14 | C11 | 106.0° | 107.7° |
| C14 | C08 | N09 | 108.6° | 108.8° |
| C08 | C14 | H141 | 127.0° | 126.2° |
| C14 | C11 | C12 | 129.4° | 126.4° |
| C14 | C11 | N10 | 107.5° | 107.0° |
| C11 | C14 | H141 | 127.0° | 126.2° |
| O15 | C04 | N05 | 120.0° | 120.0° |
| O15 | C04 | C03 | 126.2° | 120.0° |
| C01 | C02 | C03 | 127.2° | 126.5° |
| C01 | C02 | C18 | 126.0° | 126.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| N05 | C04 | C03 | 113.7° | 120.0° |
| C04 | N05 | H051 | 119.6° | 120.0° |
| C04 | C03 | C02 | 128.4° | 126.3° |
| C04 | C03 | N16 | 123.9° | 126.2° |
| C03 | C02 | C18 | 106.7° | 107.1° |
| C02 | C03 | N16 | 107.7° | 107.5° |
| C02 | C18 | C19 | 125.4° | 126.1° |
| C02 | C18 | C17 | 109.1° | 107.9° |
| C03 | N16 | C17 | 109.9° | 108.7° |
| C03 | N16 | H161 | 125.0° | 125.6° |
| C08 | N09 | N10 | 106.5° | 108.8° |
| C18 | C19 | C22 | 112.7° | 115.5° |
| C19 | C18 | C17 | 125.1° | 126.0° |
| C19 | C22 | C31 | 117.7° | 120.4° |
| C19 | C22 | C23 | 122.3° | 120.4° |
| C18 | C17 | N16 | 106.5° | 108.8° |
| C18 | C17 | H171 | 126.7° | 125.6° |
| N16 | C17 | H171 | 126.7° | 125.6° |
| C17 | N16 | H161 | 125.1° | 125.7° |
| N13 | C12 | C11 | 178.5° | 179.9° |
| C12 | C11 | N10 | 123.1° | 126.5° |
| C11 | N10 | N09 | 111.5° | 107.8° |
| C11 | N10 | H101 | 124.3° | 126.1° |
| N09 | N10 | H101 | 124.3° | 126.1° |
| C31 | C22 | C23 | 119.8° | 119.2° |
| C22 | C31 | N30 | 121.4° | 120.8° |
| C22 | C31 | H311 | 119.3° | 119.6° |
| C22 | C23 | C24 | 117.9° | 118.4° |
| C22 | C23 | H231 | 121.0° | 120.8° |
| C31 | N30 | C25 | 119.3° | 121.7° |
| N30 | C31 | H311 | 119.3° | 119.7° |
| N30 | C25 | C24 | 123.9° | 120.8° |
| N30 | C25 | C26 | 116.4° | 119.6° |
| C23 | C24 | C25 | 117.6° | 119.2° |
| C24 | C23 | H231 | 121.0° | 120.8° |
| C23 | C24 | H241 | 121.2° | 120.4° |
| C24 | C25 | C26 | 119.8° | 119.6° |
| C25 | C24 | H241 | 121.2° | 120.4° |
| C25 | C26 | F29 | 108.1° | 109.5° |
| C25 | C26 | F28 | 110.2° | 109.5° |
| C25 | C26 | F27 | 109.8° | 109.5° |
| F29 | C26 | F28 | 108.8° | 109.5° |
| F29 | C26 | F27 | 109.1° | 109.4° |
| F28 | C26 | F27 | 110.7° | 109.5° |
| H202 | C20 | H201 | 109.5° | 115.6° |
| H212 | C21 | H211 | 109.4° | 115.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H072 | C07 | H073 | 109.4° | 109.5° |
| H072 | C07 | H071 | 109.4° | 109.5° |
| H073 | C07 | H071 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | N05 | C08 | 120.7° | 119.9° |
| C07 | C06 | N05 | H061 | 120.4° | 120.0° |
| C07 | C06 | C08 | H061 | 122.1° | 120.0° |
| C07 | C06 | C08 | C14 | 46.1° | 85.0° |
| C07 | C06 | N05 | C04 | 80.6° | 85.1° |
| C07 | C06 | C08 | N09 | 134.0° | 94.9° |
| C06 | C07 | H072 | H073 | 120.0° | 120.0° |
| C06 | C07 | H072 | H071 | 120.0° | 120.0° |
| C06 | C07 | H073 | H071 | 120.0° | 119.9° |
| C07 | C06 | N05 | H051 | 99.3° | 95.0° |
| C21 | C20 | C19 | H202 | 109.2° | 107.5° |
| C21 | C20 | C19 | H201 | 109.2° | 107.4° |
| C20 | C21 | C19 | H212 | 109.8° | 107.5° |
| C20 | C21 | C19 | H211 | 109.8° | 107.4° |
| C21 | C20 | C19 | C18 | 101.5° | 107.5° |
| C21 | C20 | C19 | C22 | 116.8° | 107.5° |
| C21 | C20 | H202 | H201 | 145.2° | 145.7° |
| C20 | C21 | H212 | H211 | 144.1° | 145.6° |
| C20 | C19 | C18 | C02 | 59.5° | 80.1° |
| C20 | C19 | C18 | C22 | 143.0° | 145.7° |
| C20 | C19 | C18 | C17 | 112.5° | 99.9° |
| C20 | C19 | C22 | C31 | 28.4° | 4.6° |
| C20 | C19 | C22 | C23 | 156.6° | 175.1° |
| C19 | C20 | H202 | H201 | 145.2° | 145.7° |
| C21 | C19 | C18 | C02 | 126.9° | 148.8° |
| C21 | C19 | C18 | C22 | 149.6° | 145.6° |
| C21 | C19 | C18 | C17 | 45.1° | 31.2° |
| C21 | C19 | C22 | C31 | 41.6° | 64.1° |
| C21 | C19 | C22 | C23 | 133.3° | 116.2° |
| C19 | C21 | H212 | H211 | 144.1° | 145.7° |
| N05 | C06 | C08 | H061 | 119.7° | 120.0° |
| N05 | C06 | C08 | C14 | 72.1° | 155.0° |
| C06 | N05 | C04 | O15 | 0.2° | 0.0° |
| C06 | N05 | C04 | H051 | 180.0° | 179.9° |
| C06 | N05 | C04 | C03 | 178.3° | 179.9° |
| N05 | C06 | C08 | N09 | 107.7° | 25.0° |
| N05 | C06 | C07 | H072 | 180.0° | 60.0° |
| N05 | C06 | C07 | H073 | 60.0° | 60.1° |
| N05 | C06 | C07 | H071 | 60.0° | 180.0° |
| C06 | C08 | C14 | N09 | 179.9° | 180.0° |
| C06 | C08 | C14 | C11 | 179.4° | 179.9° |
| C08 | C06 | N05 | C04 | 158.7° | 155.0° |
| C06 | C08 | N09 | N10 | 179.4° | 180.0° |
| C06 | C08 | C14 | H141 | 0.6° | 0.1° |
| C08 | C06 | C07 | H072 | 63.1° | 60.0° |
| C08 | C06 | C07 | H073 | 56.8° | 180.0° |
| C08 | C06 | C07 | H071 | 176.9° | 60.0° |
| C08 | C06 | N05 | H051 | 21.3° | 24.9° |
| C08 | C14 | C11 | H141 | 180.0° | 180.0° |
| C08 | C14 | C11 | C12 | 179.5° | 179.8° |
| C08 | C14 | C11 | N10 | 0.3° | 0.0° |
| C14 | C08 | N09 | N10 | 0.5° | 0.0° |
| C14 | C08 | C06 | H061 | 168.2° | 35.0° |
| C11 | C14 | C08 | N09 | 0.5° | 0.0° |
| C14 | C11 | C12 | N13 | 160.8° | 139.7° |
| C14 | C11 | C12 | N10 | 179.1° | 179.8° |
| C14 | C11 | N10 | N09 | 0.0° | 0.0° |
| C14 | C11 | N10 | H101 | 180.0° | 179.8° |
| O15 | C04 | N05 | C03 | 178.1° | 180.0° |
| O15 | C04 | C03 | C02 | 5.1° | 0.0° |
| O15 | C04 | C03 | N16 | 176.1° | 179.7° |
| O15 | C04 | N05 | H051 | 179.8° | 179.9° |
| C01 | C02 | C03 | C04 | 0.6° | 0.0° |
| C01 | C02 | C03 | C18 | 177.7° | 180.0° |
| C01 | C02 | C03 | N16 | 179.6° | 179.8° |
| C01 | C02 | C18 | C19 | 6.4° | 0.0° |
| C01 | C02 | C18 | C17 | 179.5° | 180.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N05 | C04 | C03 | C02 | 172.9° | 180.0° |
| N05 | C04 | C03 | N16 | 5.9° | 0.3° |
| C04 | N05 | C06 | H061 | 39.8° | 35.0° |
| C04 | C03 | C02 | N16 | 179.0° | 179.8° |
| C04 | C03 | C02 | C18 | 178.3° | 180.0° |
| C04 | C03 | N16 | C17 | 179.3° | 179.9° |
| C03 | C04 | N05 | H051 | 1.7° | 0.0° |
| C04 | C03 | N16 | H161 | 0.7° | 0.1° |
| C03 | C02 | C18 | C19 | 175.8° | 180.0° |
| C03 | C02 | C18 | C17 | 2.7° | 0.0° |
| C02 | C03 | N16 | C17 | 1.7° | 0.3° |
| C03 | C02 | C01 | H013 | 91.4° | 94.6° |
| C03 | C02 | C01 | H011 | 148.6° | 145.4° |
| C03 | C02 | C01 | H012 | 28.6° | 25.4° |
| C02 | C03 | N16 | H161 | 178.3° | 179.9° |
| C18 | C02 | C03 | N16 | 2.7° | 0.2° |
| C02 | C18 | C19 | C17 | 172.0° | 180.0° |
| C02 | C18 | C19 | C22 | 83.5° | 65.6° |
| C02 | C18 | C17 | N16 | 1.7° | 0.2° |
| C02 | C18 | C17 | H171 | 178.3° | 180.0° |
| C18 | C02 | C01 | H013 | 91.3° | 85.4° |
| C18 | C02 | C01 | H011 | 28.7° | 34.6° |
| C18 | C02 | C01 | H012 | 148.7° | 154.6° |
| C03 | N16 | C17 | C18 | 0.0° | 0.3° |
| C03 | N16 | C17 | H161 | 180.0° | 179.7° |
| C03 | N16 | C17 | H171 | 179.9° | 179.9° |
| C08 | N09 | N10 | C11 | 0.4° | 0.0° |
| N09 | C08 | C14 | H141 | 179.5° | 180.0° |
| N09 | C08 | C06 | H061 | 11.9° | 145.1° |
| C08 | N09 | N10 | H101 | 179.6° | 179.7° |
| C19 | C18 | C17 | N16 | 174.8° | 179.8° |
| C18 | C19 | C22 | C31 | 172.8° | 150.3° |
| C18 | C19 | C22 | C23 | 12.2° | 29.4° |
| C19 | C18 | C17 | H171 | 5.2° | 0.0° |
| C18 | C19 | C20 | H202 | 7.7° | 145.0° |
| C18 | C19 | C20 | H201 | 149.3° | 0.0° |
| C18 | C19 | C21 | H212 | 138.1° | 0.0° |
| C18 | C19 | C21 | H211 | 2.2° | 145.0° |
| C22 | C19 | C18 | C17 | 104.5° | 114.4° |
| C19 | C22 | C31 | C23 | 175.1° | 179.7° |
| C19 | C22 | C31 | N30 | 177.6° | 179.8° |
| C19 | C22 | C23 | C24 | 177.7° | 180.0° |
| C22 | C19 | C20 | H202 | 133.9° | 0.0° |
| C22 | C19 | C20 | H201 | 7.6° | 145.0° |
| C22 | C19 | C21 | H212 | 7.2° | 145.0° |
| C22 | C19 | C21 | H211 | 147.5° | 0.1° |
| C19 | C22 | C23 | H231 | 2.3° | 0.1° |
| C19 | C22 | C31 | H311 | 2.4° | 0.0° |
| C18 | C17 | N16 | H171 | 180.0° | 179.8° |
| C18 | C17 | N16 | H161 | 180.0° | 179.9° |
| N13 | C12 | C11 | N10 | 20.1° | 40.1° |
| C12 | C11 | N10 | N09 | 179.3° | 179.8° |
| C12 | C11 | C14 | H141 | 0.5° | 0.2° |
| C12 | C11 | N10 | H101 | 0.8° | 0.0° |
| C11 | N10 | N09 | H101 | 180.0° | 179.7° |
| N10 | C11 | C14 | H141 | 179.7° | 180.0° |
| C22 | C31 | N30 | H311 | 180.0° | 179.7° |
| C22 | C31 | N30 | C25 | 1.2° | 0.5° |
| C31 | C22 | C23 | C24 | 2.8° | 0.3° |
| C31 | C22 | C23 | H231 | 177.2° | 179.8° |
| C23 | C22 | C31 | N30 | 2.5° | 0.5° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 1.8° | 0.0° |
| C22 | C23 | C24 | H241 | 178.2° | 180.0° |
| C23 | C22 | C31 | H311 | 177.5° | 179.8° |
| C31 | N30 | C25 | C24 | 0.2° | 0.3° |
| C31 | N30 | C25 | C26 | 179.9° | 179.7° |
| N30 | C25 | C24 | C23 | 0.6° | 0.0° |
| N30 | C25 | C24 | C26 | 179.7° | 180.0° |
| N30 | C25 | C26 | F29 | 57.4° | 30.0° |
| N30 | C25 | C26 | F28 | 61.5° | 90.0° |
| N30 | C25 | C26 | F27 | 176.3° | 150.0° |
| N30 | C25 | C24 | H241 | 179.4° | 180.0° |
| C25 | N30 | C31 | H311 | 178.8° | 179.8° |
| C23 | C24 | C25 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 179.7° | 180.0° |
| C24 | C25 | C26 | F29 | 122.3° | 150.0° |
| C24 | C25 | C26 | F28 | 118.8° | 90.0° |
| C24 | C25 | C26 | F27 | 3.4° | 30.0° |
| C25 | C24 | C23 | H231 | 178.1° | 179.9° |
| C25 | C26 | F29 | F28 | 119.8° | 120.0° |
| C25 | C26 | F29 | F27 | 119.3° | 120.0° |
| C25 | C26 | F28 | F27 | 121.7° | 120.1° |
| C26 | C25 | C24 | H241 | 0.3° | 0.0° |
| F29 | C26 | F28 | F27 | 119.9° | 120.0° |
| H171 | C17 | N16 | H161 | 0.0° | 0.2° |
| H202 | C20 | C21 | H212 | 141.0° | 145.0° |
| H202 | C20 | C21 | H211 | 0.6° | 0.0° |
| H201 | C20 | C21 | H212 | 0.6° | 0.0° |
| H201 | C20 | C21 | H211 | 141.0° | 145.0° |
| H231 | C23 | C24 | H241 | 1.9° | 0.1° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H061 | C06 | C07 | H072 | 58.9° | 180.0° |
| H061 | C06 | C07 | H073 | 178.9° | 60.0° |
| H061 | C06 | C07 | H071 | 61.1° | 60.0° |
| H061 | C06 | N05 | H051 | 140.3° | 145.0° |
| H072 | C07 | H073 | H071 | 120.0° | 120.0° |
