A1D95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | N07 | sing | 1.47Å | 1.45Å | |
| N06 | N07 | sing | 1.40Å | 1.36Å | Aromatic |
| N06 | C04 | doub | 1.31Å | 1.33Å | Aromatic |
| N07 | C02 | sing | 1.35Å | 1.33Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | sing | 1.41Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.37Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C03 | C09 | sing | 1.48Å | 1.54Å | |
| F11 | C10 | sing | 1.35Å | 1.37Å | |
| C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C30 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C30 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| N19 | C20 | sing | 1.36Å | 1.34Å | Aromatic |
| N19 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
| C20 | N21 | doub | 1.30Å | 1.34Å | Aromatic |
| C23 | O24 | sing | 1.36Å | 1.41Å | |
| C23 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.53Å | |
| C18 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.37Å | Aromatic |
| N21 | C17 | sing | 1.36Å | 1.36Å | Aromatic |
| O24 | C25 | sing | 1.43Å | 1.40Å | |
| C13 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | N16 | doub | 1.33Å | 1.36Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N16 | C15 | sing | 1.32Å | 1.31Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C26 | C27 | sing | 1.54Å | 1.47Å | |
| C26 | C29 | sing | 1.54Å | 1.47Å | |
| C27 | O28 | sing | 1.44Å | 1.47Å | |
| C29 | O28 | sing | 1.44Å | 1.47Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | 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 | H053 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H083 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | N07 | N06 | 123.0° | 125.9° |
| C08 | N07 | C02 | 127.3° | 125.9° |
| N07 | C08 | H082 | 109.5° | 109.4° |
| N07 | C08 | H083 | 109.5° | 109.4° |
| N07 | C08 | H081 | 109.5° | 109.5° |
| N07 | N06 | C04 | 108.3° | 108.5° |
| N06 | N07 | C02 | 109.7° | 108.2° |
| N06 | C04 | C05 | 125.0° | 125.9° |
| N06 | C04 | C03 | 107.3° | 108.1° |
| N07 | C02 | C03 | 107.3° | 107.6° |
| N07 | C02 | C01 | 127.7° | 126.2° |
| C05 | C04 | C03 | 127.7° | 126.0° |
| C04 | C05 | H053 | 109.5° | 109.5° |
| C04 | C05 | H051 | 109.5° | 109.5° |
| C04 | C05 | H052 | 109.4° | 109.5° |
| C04 | C03 | C02 | 107.4° | 107.5° |
| C04 | C03 | C09 | 126.9° | 126.2° |
| C03 | C02 | C01 | 125.0° | 126.2° |
| C02 | C03 | C09 | 125.7° | 126.2° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C03 | C09 | C10 | 120.0° | 120.0° |
| C03 | C09 | C30 | 121.7° | 120.0° |
| F11 | C10 | C09 | 116.5° | 120.1° |
| F11 | C10 | C12 | 121.9° | 120.1° |
| C10 | C09 | C30 | 118.3° | 119.9° |
| C09 | C10 | C12 | 121.4° | 119.8° |
| C09 | C30 | C23 | 120.5° | 120.1° |
| C09 | C30 | H301 | 119.7° | 120.0° |
| C10 | C12 | C22 | 119.2° | 119.9° |
| C10 | C12 | C13 | 118.2° | 120.1° |
| C30 | C23 | O24 | 117.5° | 119.9° |
| C30 | C23 | C22 | 121.0° | 120.2° |
| C23 | C30 | H301 | 119.7° | 119.9° |
| C20 | N19 | C18 | 109.3° | 107.2° |
| N19 | C20 | N21 | 108.2° | 110.1° |
| N19 | C20 | H201 | 125.9° | 124.9° |
| C20 | N19 | H191 | 125.4° | 126.4° |
| N19 | C18 | C13 | 134.7° | 134.4° |
| N19 | C18 | C17 | 106.5° | 106.2° |
| C18 | N19 | H191 | 125.4° | 126.4° |
| C20 | N21 | C17 | 108.1° | 109.7° |
| N21 | C20 | H201 | 125.9° | 124.9° |
| O24 | C23 | C22 | 121.5° | 119.9° |
| C23 | O24 | C25 | 118.5° | 117.0° |
| C23 | C22 | C12 | 119.2° | 120.1° |
| C23 | C22 | H221 | 120.4° | 120.0° |
| C22 | C12 | C13 | 122.1° | 120.0° |
| C12 | C22 | H221 | 120.4° | 120.0° |
| C12 | C13 | C18 | 122.3° | 121.0° |
| C12 | C13 | C14 | 120.6° | 121.1° |
| C13 | C18 | C17 | 118.8° | 119.3° |
| C18 | C13 | C14 | 117.0° | 117.9° |
| C18 | C17 | N21 | 108.0° | 106.8° |
| C18 | C17 | N16 | 122.3° | 120.0° |
| N21 | C17 | N16 | 129.7° | 133.2° |
| O24 | C25 | C26 | 107.7° | 109.5° |
| O24 | C25 | H252 | 109.9° | 109.5° |
| O24 | C25 | H251 | 109.9° | 109.5° |
| C13 | C14 | C15 | 120.3° | 119.4° |
| C13 | C14 | H141 | 119.8° | 120.3° |
| C17 | N16 | C15 | 119.5° | 121.8° |
| C14 | C15 | N16 | 122.0° | 121.6° |
| C14 | C15 | H151 | 119.0° | 119.2° |
| C15 | C14 | H141 | 119.8° | 120.3° |
| N16 | C15 | H151 | 119.0° | 119.2° |
| C25 | C26 | C27 | 112.8° | 113.8° |
| C25 | C26 | C29 | 111.9° | 113.8° |
| C25 | C26 | H261 | 113.3° | 113.1° |
| C26 | C25 | H252 | 109.9° | 109.5° |
| C26 | C25 | H251 | 109.9° | 109.5° |
| C27 | C26 | C29 | 88.1° | 85.9° |
| C26 | C27 | O28 | 89.4° | 85.5° |
| C27 | C26 | H261 | 114.2° | 113.8° |
| C26 | C27 | H272 | 114.2° | 113.9° |
| C26 | C27 | H271 | 114.2° | 113.8° |
| C26 | C29 | O28 | 89.1° | 85.5° |
| C29 | C26 | H261 | 114.1° | 113.8° |
| C26 | C29 | H292 | 114.3° | 113.8° |
| C26 | C29 | H291 | 114.3° | 113.9° |
| C27 | O28 | C29 | 88.2° | 93.4° |
| O28 | C27 | H272 | 114.2° | 113.9° |
| O28 | C27 | H271 | 114.2° | 113.8° |
| O28 | C29 | H292 | 114.3° | 113.8° |
| O28 | C29 | H291 | 114.3° | 113.8° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H053 | C05 | H051 | 109.4° | 109.5° |
| H053 | C05 | H052 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H082 | C08 | H083 | 109.4° | 109.5° |
| H082 | C08 | H081 | 109.4° | 109.5° |
| H083 | C08 | H081 | 109.5° | 109.5° |
| H252 | C25 | H251 | 109.5° | 109.5° |
| H272 | C27 | H271 | 109.5° | 113.2° |
| H292 | C29 | H291 | 109.5° | 113.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | N07 | N06 | C02 | 178.2° | 179.7° |
| C08 | N07 | N06 | C04 | 179.1° | 180.0° |
| C08 | N07 | C02 | C03 | 179.1° | 180.0° |
| C08 | N07 | C02 | C01 | 1.3° | 0.2° |
| N07 | C08 | H082 | H083 | 120.0° | 119.9° |
| N07 | C08 | H082 | H081 | 120.0° | 120.0° |
| N07 | C08 | H083 | H081 | 120.0° | 120.0° |
| N07 | N06 | C04 | C05 | 178.7° | 179.8° |
| N07 | N06 | C04 | C03 | 0.4° | 0.2° |
| N06 | N07 | C02 | C03 | 1.1° | 0.3° |
| N06 | N07 | C02 | C01 | 179.3° | 179.9° |
| N06 | N07 | C08 | H082 | 0.0° | 90.0° |
| N06 | N07 | C08 | H083 | 120.0° | 150.0° |
| N06 | N07 | C08 | H081 | 120.0° | 30.0° |
| C04 | N06 | N07 | C02 | 0.9° | 0.3° |
| N06 | C04 | C05 | C03 | 178.9° | 180.0° |
| N06 | C04 | C03 | C02 | 0.2° | 0.0° |
| N06 | C04 | C03 | C09 | 179.9° | 180.0° |
| N06 | C04 | C05 | H053 | 0.0° | 90.0° |
| N06 | C04 | C05 | H051 | 120.0° | 30.0° |
| N06 | C04 | C05 | H052 | 120.0° | 150.0° |
| N07 | C02 | C03 | C04 | 0.8° | 0.2° |
| N07 | C02 | C03 | C01 | 179.6° | 179.8° |
| N07 | C02 | C03 | C09 | 179.5° | 179.8° |
| N07 | C02 | C01 | H013 | 90.2° | 90.2° |
| N07 | C02 | C01 | H012 | 149.8° | 29.7° |
| N07 | C02 | C01 | H011 | 29.8° | 149.7° |
| C02 | N07 | C08 | H082 | 177.8° | 90.3° |
| C02 | N07 | C08 | H083 | 57.9° | 29.6° |
| C02 | N07 | C08 | H081 | 62.2° | 149.6° |
| C05 | C04 | C03 | C02 | 179.3° | 180.0° |
| C05 | C04 | C03 | C09 | 1.0° | 0.1° |
| C04 | C05 | H053 | H051 | 120.0° | 120.0° |
| C04 | C05 | H053 | H052 | 120.0° | 120.0° |
| C04 | C05 | H051 | H052 | 120.0° | 120.0° |
| C04 | C03 | C02 | C09 | 179.7° | 180.0° |
| C04 | C03 | C02 | C01 | 179.6° | 180.0° |
| C04 | C03 | C09 | C10 | 70.3° | 89.9° |
| C04 | C03 | C09 | C30 | 108.7° | 90.0° |
| C03 | C04 | C05 | H053 | 178.9° | 90.0° |
| C03 | C04 | C05 | H051 | 58.9° | 150.0° |
| C03 | C04 | C05 | H052 | 61.1° | 30.0° |
| C02 | C03 | C09 | C10 | 109.4° | 90.0° |
| C02 | C03 | C09 | C30 | 71.7° | 90.0° |
| C03 | C02 | C01 | H013 | 90.2° | 90.0° |
| C03 | C02 | C01 | H012 | 29.8° | 150.1° |
| C03 | C02 | C01 | H011 | 149.8° | 30.0° |
| C01 | C02 | C03 | C09 | 0.1° | 0.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C02 | C01 | H012 | H011 | 120.0° | 120.1° |
| C03 | C09 | C10 | F11 | 0.6° | 0.2° |
| C03 | C09 | C10 | C30 | 179.0° | 180.0° |
| C03 | C09 | C10 | C12 | 176.4° | 180.0° |
| C03 | C09 | C30 | C23 | 179.9° | 180.0° |
| C03 | C09 | C30 | H301 | 0.0° | 0.0° |
| F11 | C10 | C09 | C12 | 175.8° | 179.8° |
| F11 | C10 | C09 | C30 | 179.6° | 179.7° |
| F11 | C10 | C12 | C22 | 176.9° | 179.7° |
| F11 | C10 | C12 | C13 | 4.4° | 0.3° |
| C10 | C09 | C30 | C23 | 1.0° | 0.0° |
| C09 | C10 | C12 | C22 | 7.5° | 0.0° |
| C09 | C10 | C12 | C13 | 180.0° | 180.0° |
| C10 | C09 | C30 | H301 | 179.0° | 180.0° |
| C30 | C09 | C10 | C12 | 4.6° | 0.0° |
| C09 | C30 | C23 | H301 | 180.0° | 180.0° |
| C09 | C30 | C23 | O24 | 179.7° | 180.0° |
| C09 | C30 | C23 | C22 | 0.2° | 0.0° |
| C10 | C12 | C22 | C23 | 6.6° | 0.0° |
| C10 | C12 | C22 | C13 | 172.2° | 180.0° |
| C10 | C12 | C13 | C18 | 45.0° | 64.7° |
| C10 | C12 | C13 | C14 | 133.7° | 115.0° |
| C10 | C12 | C22 | H221 | 173.5° | 179.9° |
| C30 | C23 | O24 | C22 | 179.6° | 180.0° |
| C30 | C23 | C22 | C12 | 3.0° | 0.0° |
| C30 | C23 | O24 | C25 | 178.7° | 180.0° |
| C30 | C23 | C22 | H221 | 177.0° | 179.9° |
| C20 | N19 | C18 | H191 | 180.0° | 180.0° |
| N19 | C20 | N21 | H201 | 180.0° | 180.0° |
| C20 | N19 | C18 | C13 | 179.6° | 180.0° |
| C20 | N19 | C18 | C17 | 0.8° | 0.0° |
| N19 | C20 | N21 | C17 | 0.1° | 0.0° |
| C18 | N19 | C20 | N21 | 0.6° | 0.0° |
| N19 | C18 | C13 | C12 | 3.3° | 0.4° |
| N19 | C18 | C13 | C17 | 179.5° | 179.9° |
| N19 | C18 | C17 | N21 | 0.8° | 0.0° |
| N19 | C18 | C13 | C14 | 178.0° | 180.0° |
| N19 | C18 | C17 | N16 | 178.8° | 179.5° |
| C18 | N19 | C20 | H201 | 179.4° | 180.0° |
| C20 | N21 | C17 | C18 | 0.4° | 0.0° |
| C20 | N21 | C17 | N16 | 179.2° | 179.4° |
| N21 | C20 | N19 | H191 | 179.4° | 179.9° |
| O24 | C23 | C22 | C12 | 177.4° | 180.0° |
| C23 | O24 | C25 | C26 | 167.7° | 180.0° |
| O24 | C23 | C22 | H221 | 2.6° | 0.1° |
| C23 | O24 | C25 | H252 | 48.0° | 60.0° |
| C23 | O24 | C25 | H251 | 72.5° | 60.0° |
| O24 | C23 | C30 | H301 | 0.2° | 0.0° |
| C23 | C22 | C12 | H221 | 180.0° | 179.9° |
| C23 | C22 | C12 | C13 | 178.7° | 180.0° |
| C22 | C23 | O24 | C25 | 0.9° | 0.0° |
| C22 | C23 | C30 | H301 | 179.8° | 180.0° |
| C22 | C12 | C13 | C18 | 142.8° | 115.3° |
| C22 | C12 | C13 | C14 | 38.5° | 65.0° |
| C12 | C13 | C18 | C14 | 178.7° | 179.7° |
| C12 | C13 | C18 | C17 | 177.2° | 179.7° |
| C12 | C13 | C14 | C15 | 176.1° | 180.0° |
| C13 | C12 | C22 | H221 | 1.3° | 0.1° |
| C12 | C13 | C14 | H141 | 3.9° | 0.0° |
| C13 | C18 | C17 | N21 | 179.6° | 180.0° |
| C13 | C18 | C17 | N16 | 0.8° | 0.5° |
| C18 | C13 | C14 | C15 | 2.6° | 0.3° |
| C18 | C13 | C14 | H141 | 177.4° | 179.7° |
| C13 | C18 | N19 | H191 | 0.4° | 0.0° |
| C18 | C17 | N21 | N16 | 179.6° | 179.4° |
| C17 | C18 | C13 | C14 | 1.5° | 0.0° |
| C18 | C17 | N16 | C15 | 1.2° | 0.8° |
| C17 | C18 | N19 | H191 | 179.2° | 179.9° |
| N21 | C17 | N16 | C15 | 179.3° | 179.9° |
| C17 | N21 | C20 | H201 | 179.9° | 180.0° |
| O24 | C25 | C26 | H252 | 119.7° | 120.0° |
| O24 | C25 | C26 | H251 | 119.7° | 120.0° |
| O24 | C25 | C26 | C27 | 71.7° | 175.0° |
| O24 | C25 | C26 | C29 | 169.2° | 88.8° |
| O24 | C25 | C26 | H261 | 60.0° | 43.1° |
| O24 | C25 | H252 | H251 | 120.8° | 120.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 3.2° | 0.0° |
| C13 | C14 | C15 | H151 | 176.9° | 180.0° |
| C17 | N16 | C15 | C14 | 2.3° | 0.5° |
| C17 | N16 | C15 | H151 | 177.7° | 179.5° |
| C14 | C15 | N16 | H151 | 180.0° | 180.0° |
| N16 | C15 | C14 | H141 | 176.8° | 180.0° |
| C25 | C26 | C27 | C29 | 113.0° | 114.3° |
| C25 | C26 | C27 | H261 | 131.3° | 131.6° |
| C25 | C26 | C29 | H261 | 130.4° | 131.6° |
| C25 | C26 | C27 | O28 | 95.9° | 136.8° |
| C25 | C26 | C29 | O28 | 96.9° | 136.8° |
| C26 | C25 | H252 | H251 | 120.9° | 120.0° |
| C25 | C26 | C27 | H272 | 147.6° | 109.0° |
| C25 | C26 | C27 | H271 | 20.5° | 22.7° |
| C25 | C26 | C29 | H292 | 19.5° | 22.7° |
| C25 | C26 | C29 | H291 | 146.7° | 109.1° |
| C27 | C26 | C29 | H261 | 115.7° | 114.2° |
| C26 | C27 | O28 | H272 | 116.4° | 114.2° |
| C26 | C27 | O28 | H271 | 116.4° | 114.1° |
| C27 | C26 | C29 | O28 | 17.0° | 22.6° |
| C27 | C26 | C25 | H252 | 48.0° | 65.0° |
| C27 | C26 | C25 | H251 | 168.6° | 55.0° |
| C26 | C27 | H272 | H271 | 129.5° | 132.1° |
| C27 | C26 | C29 | H292 | 133.4° | 91.6° |
| C27 | C26 | C29 | H291 | 99.4° | 136.7° |
| C26 | C29 | O28 | H292 | 116.4° | 114.1° |
| C26 | C29 | O28 | H291 | 116.4° | 114.2° |
| C29 | C26 | C25 | H252 | 49.5° | 31.2° |
| C29 | C26 | C25 | H251 | 71.1° | 151.2° |
| C29 | C26 | C27 | H272 | 99.3° | 136.7° |
| C29 | C26 | C27 | H271 | 133.5° | 91.6° |
| C26 | C29 | H292 | H291 | 129.6° | 132.1° |
| O28 | C27 | C26 | H261 | 132.8° | 91.6° |
| O28 | C27 | H272 | H271 | 129.6° | 132.1° |
| C27 | O28 | C29 | H292 | 133.4° | 89.9° |
| C27 | O28 | C29 | H291 | 99.3° | 138.3° |
| O28 | C29 | C26 | H261 | 132.8° | 91.6° |
| C29 | O28 | C27 | H272 | 99.4° | 138.3° |
| C29 | O28 | C27 | H271 | 133.5° | 89.9° |
| O28 | C29 | H292 | H291 | 129.7° | 132.1° |
| H151 | C15 | C14 | H141 | 3.1° | 0.0° |
| H201 | C20 | N19 | H191 | 0.6° | 0.0° |
| H261 | C26 | C25 | H252 | 179.7° | 163.1° |
| H261 | C26 | C25 | H251 | 59.7° | 76.9° |
| H261 | C26 | C27 | H272 | 16.4° | 22.5° |
| H261 | C26 | C27 | H271 | 110.8° | 154.3° |
| H261 | C26 | C29 | H292 | 110.8° | 154.3° |
| H261 | C26 | C29 | H291 | 16.4° | 22.5° |
| H013 | C01 | H012 | H011 | 120.0° | 119.9° |
| H053 | C05 | H051 | H052 | 120.0° | 120.0° |
| H082 | C08 | H083 | H081 | 120.0° | 120.1° |
