A1IRF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.38Å | 1.44Å | |
| C03 | C02 | doub | 1.40Å | 1.42Å | Aromatic |
| C04 | C03 | sing | 1.41Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.45Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| N09 | C08 | sing | 1.47Å | 1.45Å | |
| C10 | N09 | sing | 1.47Å | 1.21Å | |
| C11 | N09 | sing | 1.47Å | 1.44Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C06 | N05 | sing | 1.47Å | 1.47Å | |
| N13 | N05 | sing | 1.40Å | 1.37Å | Aromatic |
| C14 | N13 | doub | 1.31Å | 1.33Å | Aromatic |
| C15 | C14 | sing | 1.48Å | 1.41Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | O18 | sing | 1.36Å | 1.41Å | |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| O18 | C17 | sing | 1.36Å | 1.41Å | |
| C25 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| N05 | C04 | sing | 1.36Å | 1.37Å | Aromatic |
| N28 | C04 | doub | 1.33Å | 1.36Å | Aromatic |
| C29 | N28 | sing | 1.32Å | 1.33Å | Aromatic |
| N30 | C29 | doub | 1.32Å | 1.33Å | Aromatic |
| C02 | N30 | sing | 1.33Å | 1.33Å | Aromatic |
| C03 | C14 | sing | 1.46Å | 1.44Å | Aromatic |
| C06 | C12 | sing | 1.53Å | 1.45Å | |
| C15 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 120.4° | 120.9° |
| N01 | C02 | N30 | 119.7° | 120.8° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| C02 | N01 | H011 | 109.5° | 120.0° |
| C02 | C03 | C04 | 117.4° | 118.6° |
| C03 | C02 | N30 | 119.9° | 118.3° |
| C02 | C03 | C14 | 135.8° | 135.0° |
| C03 | C04 | N05 | 108.3° | 106.9° |
| C03 | C04 | N28 | 118.8° | 118.6° |
| C04 | C03 | C14 | 106.8° | 106.4° |
| C06 | C07 | C08 | 116.4° | 109.3° |
| C07 | C06 | N05 | 92.2° | 109.5° |
| C07 | C06 | C12 | 115.0° | 109.1° |
| C07 | C06 | H061 | 107.0° | 109.6° |
| C06 | C07 | H072 | 107.7° | 109.5° |
| C06 | C07 | H071 | 107.7° | 109.5° |
| C07 | C08 | N09 | 115.7° | 109.5° |
| C08 | C07 | H072 | 107.7° | 109.5° |
| C08 | C07 | H071 | 107.7° | 109.6° |
| C07 | C08 | H082 | 107.9° | 109.5° |
| C07 | C08 | H081 | 107.9° | 109.5° |
| C08 | N09 | C10 | 111.5° | 111.0° |
| C08 | N09 | C11 | 115.2° | 111.2° |
| N09 | C08 | H082 | 107.9° | 109.4° |
| N09 | C08 | H081 | 107.9° | 109.5° |
| C10 | N09 | C11 | 111.1° | 111.0° |
| N09 | C10 | H103 | 109.5° | 109.5° |
| N09 | C10 | H101 | 109.5° | 109.5° |
| N09 | C10 | H102 | 109.4° | 109.5° |
| N09 | C11 | C12 | 112.7° | 109.5° |
| N09 | C11 | H112 | 108.7° | 109.5° |
| N09 | C11 | H111 | 108.7° | 109.4° |
| C11 | C12 | C06 | 114.5° | 109.3° |
| C12 | C11 | H112 | 108.7° | 109.5° |
| C12 | C11 | H111 | 108.6° | 109.5° |
| C11 | C12 | H122 | 108.2° | 109.5° |
| C11 | C12 | H121 | 108.2° | 109.5° |
| C06 | N05 | N13 | 126.4° | 125.3° |
| C06 | N05 | C04 | 126.2° | 125.3° |
| N05 | C06 | C12 | 127.0° | 109.5° |
| N05 | C06 | H061 | 106.8° | 109.5° |
| N05 | N13 | C14 | 111.4° | 109.9° |
| N13 | N05 | C04 | 107.4° | 109.5° |
| N13 | C14 | C15 | 123.0° | 126.4° |
| N13 | C14 | C03 | 106.0° | 107.3° |
| C14 | C15 | C16 | 118.0° | 120.2° |
| C15 | C14 | C03 | 131.0° | 126.3° |
| C14 | C15 | C27 | 124.0° | 120.1° |
| C15 | C16 | C17 | 122.9° | 119.8° |
| C16 | C15 | C27 | 117.9° | 119.8° |
| C15 | C16 | H161 | 118.6° | 120.1° |
| C16 | C17 | O18 | 116.1° | 120.0° |
| C16 | C17 | C25 | 119.2° | 120.0° |
| C17 | C16 | H161 | 118.6° | 120.1° |
| O18 | C19 | C20 | 121.0° | 120.1° |
| C19 | O18 | C17 | 121.4° | 118.0° |
| O18 | C19 | C24 | 119.2° | 120.0° |
| C19 | C20 | C21 | 119.3° | 119.9° |
| C20 | C19 | C24 | 119.7° | 119.9° |
| C19 | C20 | H201 | 120.4° | 120.0° |
| C20 | C21 | C22 | 121.5° | 120.1° |
| C21 | C20 | H201 | 120.3° | 120.0° |
| C20 | C21 | H211 | 119.3° | 120.0° |
| C21 | C22 | C23 | 119.0° | 120.1° |
| C22 | C21 | H211 | 119.3° | 119.9° |
| C21 | C22 | H221 | 120.5° | 120.0° |
| C22 | C23 | C24 | 119.7° | 120.1° |
| C23 | C22 | H221 | 120.5° | 119.9° |
| C22 | C23 | H231 | 120.1° | 120.0° |
| C23 | C24 | C19 | 120.8° | 119.9° |
| C23 | C24 | H241 | 119.6° | 120.1° |
| C24 | C23 | H231 | 120.2° | 120.0° |
| O18 | C17 | C25 | 124.7° | 120.0° |
| C17 | C25 | C26 | 118.3° | 120.2° |
| C17 | C25 | H251 | 120.8° | 119.9° |
| C25 | C26 | C27 | 121.8° | 120.2° |
| C25 | C26 | H261 | 119.1° | 119.9° |
| C26 | C25 | H251 | 120.9° | 119.9° |
| C26 | C27 | C15 | 119.8° | 120.0° |
| C27 | C26 | H261 | 119.1° | 119.9° |
| C26 | C27 | H271 | 120.1° | 120.0° |
| N05 | C04 | N28 | 132.9° | 134.5° |
| C04 | N28 | C29 | 122.2° | 120.7° |
| N28 | C29 | N30 | 120.1° | 122.7° |
| N28 | C29 | H291 | 119.9° | 118.7° |
| C29 | N30 | C02 | 121.7° | 121.1° |
| N30 | C29 | H291 | 120.0° | 118.6° |
| C12 | C06 | H061 | 107.0° | 109.5° |
| C06 | C12 | H122 | 108.2° | 109.5° |
| C06 | C12 | H121 | 108.2° | 109.5° |
| C15 | C27 | H271 | 120.1° | 120.0° |
| C19 | C24 | H241 | 119.6° | 120.0° |
| H103 | C10 | H101 | 109.4° | 109.5° |
| H103 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H012 | N01 | H011 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | N30 | 179.5° | 179.7° |
| N01 | C02 | C03 | C04 | 179.6° | 180.0° |
| N01 | C02 | N30 | C29 | 179.6° | 179.8° |
| N01 | C02 | C03 | C14 | 0.1° | 0.0° |
| C02 | N01 | H012 | H011 | 120.0° | 180.0° |
| C02 | C03 | C04 | C14 | 179.8° | 180.0° |
| C02 | C03 | C14 | N13 | 179.4° | 180.0° |
| C02 | C03 | C14 | C15 | 0.8° | 0.1° |
| C02 | C03 | C04 | N05 | 179.6° | 180.0° |
| C02 | C03 | C04 | N28 | 0.5° | 0.1° |
| C03 | C02 | N30 | C29 | 0.1° | 0.5° |
| C03 | C02 | N01 | H012 | 179.5° | 168.5° |
| C03 | C02 | N01 | H011 | 59.5° | 11.5° |
| C03 | C04 | N05 | C06 | 179.4° | 180.0° |
| C03 | C04 | N05 | N13 | 0.2° | 0.0° |
| C04 | C03 | C14 | N13 | 0.8° | 0.0° |
| C04 | C03 | C14 | C15 | 179.4° | 180.0° |
| C03 | C04 | N05 | N28 | 180.0° | 179.9° |
| C03 | C04 | N28 | C29 | 0.9° | 0.1° |
| C04 | C03 | C02 | N30 | 0.1° | 0.2° |
| C06 | C07 | C08 | H072 | 121.0° | 119.9° |
| C06 | C07 | C08 | H071 | 121.0° | 120.0° |
| C06 | C07 | C08 | N09 | 39.6° | 59.2° |
| C07 | C06 | C12 | C11 | 14.7° | 57.7° |
| C07 | C06 | N05 | C12 | 124.0° | 119.7° |
| C07 | C06 | N05 | H061 | 108.5° | 120.2° |
| C07 | C06 | N05 | N13 | 55.8° | 59.6° |
| C07 | C06 | N05 | C04 | 123.8° | 120.3° |
| C07 | C06 | C12 | H061 | 118.7° | 120.0° |
| C06 | C07 | H072 | H071 | 116.9° | 120.1° |
| C06 | C07 | C08 | H082 | 81.3° | 60.8° |
| C06 | C07 | C08 | H081 | 160.5° | 179.2° |
| C07 | C06 | C12 | H122 | 106.0° | 62.3° |
| C07 | C06 | C12 | H121 | 135.4° | 177.6° |
| C07 | C08 | N09 | H082 | 120.9° | 120.0° |
| C07 | C08 | N09 | H081 | 120.9° | 120.0° |
| C07 | C08 | N09 | C10 | 128.0° | 174.2° |
| C07 | C08 | N09 | C11 | 0.2° | 61.7° |
| C08 | C07 | C06 | N05 | 163.1° | 177.6° |
| C08 | C07 | C06 | C12 | 30.1° | 57.7° |
| C08 | C07 | C06 | H061 | 88.6° | 62.2° |
| C08 | C07 | H072 | H071 | 116.9° | 120.1° |
| C07 | C08 | H082 | H081 | 117.2° | 120.0° |
| C08 | N09 | C10 | C11 | 129.9° | 124.2° |
| C08 | N09 | C11 | C12 | 44.4° | 61.7° |
| C08 | N09 | C10 | H103 | 180.0° | 64.2° |
| C08 | N09 | C10 | H101 | 60.0° | 55.8° |
| C08 | N09 | C10 | H102 | 60.0° | 175.8° |
| N09 | C08 | C07 | H072 | 160.6° | 179.1° |
| N09 | C08 | C07 | H071 | 81.4° | 60.8° |
| N09 | C08 | H082 | H081 | 117.2° | 120.0° |
| C08 | N09 | C11 | H112 | 164.9° | 178.3° |
| C08 | N09 | C11 | H111 | 76.1° | 58.3° |
| C10 | N09 | C11 | C12 | 83.6° | 174.2° |
| N09 | C10 | H103 | H101 | 120.0° | 120.0° |
| N09 | C10 | H103 | H102 | 120.0° | 120.0° |
| N09 | C10 | H101 | H102 | 120.0° | 120.0° |
| C10 | N09 | C08 | H082 | 7.1° | 65.8° |
| C10 | N09 | C08 | H081 | 111.1° | 54.1° |
| C10 | N09 | C11 | H112 | 36.9° | 54.2° |
| C10 | N09 | C11 | H111 | 156.0° | 65.8° |
| N09 | C11 | C12 | H112 | 120.5° | 120.0° |
| N09 | C11 | C12 | H111 | 120.5° | 120.0° |
| N09 | C11 | C12 | C06 | 54.0° | 59.2° |
| C11 | N09 | C10 | H103 | 50.0° | 60.0° |
| C11 | N09 | C10 | H101 | 69.9° | 180.0° |
| C11 | N09 | C10 | H102 | 170.0° | 60.0° |
| C11 | N09 | C08 | H082 | 120.7° | 58.3° |
| C11 | N09 | C08 | H081 | 121.1° | 178.3° |
| N09 | C11 | H112 | H111 | 118.6° | 120.0° |
| N09 | C11 | C12 | H122 | 66.8° | 60.8° |
| N09 | C11 | C12 | H121 | 174.7° | 179.1° |
| C11 | C12 | C06 | N05 | 99.2° | 177.6° |
| C11 | C12 | C06 | H122 | 120.7° | 120.0° |
| C11 | C12 | C06 | H121 | 120.7° | 119.9° |
| C11 | C12 | C06 | H061 | 133.4° | 62.3° |
| C12 | C11 | H112 | H111 | 118.5° | 120.0° |
| C11 | C12 | H122 | H121 | 117.7° | 120.1° |
| C06 | N05 | N13 | C04 | 179.6° | 180.0° |
| C06 | N05 | N13 | C14 | 179.9° | 180.0° |
| C06 | N05 | C04 | N28 | 0.6° | 0.1° |
| N05 | C06 | C12 | H061 | 127.4° | 120.1° |
| N05 | C06 | C07 | H072 | 75.9° | 62.5° |
| N05 | C06 | C07 | H071 | 42.1° | 57.6° |
| N05 | C06 | C12 | H122 | 140.1° | 57.6° |
| N05 | C06 | C12 | H121 | 21.5° | 62.5° |
| N05 | N13 | C14 | C15 | 179.4° | 180.0° |
| N13 | N05 | C04 | N28 | 179.8° | 179.9° |
| N05 | N13 | C14 | C03 | 0.7° | 0.0° |
| N13 | N05 | C06 | C12 | 68.2° | 60.0° |
| N13 | N05 | C06 | H061 | 164.3° | 179.8° |
| N13 | C14 | C15 | C03 | 178.4° | 179.9° |
| N13 | C14 | C15 | C16 | 49.5° | 135.2° |
| C14 | N13 | N05 | C04 | 0.3° | 0.0° |
| N13 | C14 | C15 | C27 | 128.1° | 44.5° |
| C14 | C15 | C16 | C27 | 177.8° | 179.7° |
| C14 | C15 | C16 | C17 | 179.0° | 180.0° |
| C14 | C15 | C27 | C26 | 179.5° | 180.0° |
| C14 | C15 | C16 | H161 | 1.0° | 0.1° |
| C14 | C15 | C27 | H271 | 0.5° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | O18 | 178.8° | 180.0° |
| C15 | C16 | C17 | C25 | 0.2° | 0.0° |
| C16 | C15 | C27 | C26 | 1.8° | 0.3° |
| C16 | C15 | C14 | C03 | 128.9° | 44.7° |
| C16 | C15 | C27 | H271 | 178.2° | 179.7° |
| C16 | C17 | O18 | C19 | 154.5° | 79.0° |
| C16 | C17 | O18 | C25 | 178.5° | 180.0° |
| C16 | C17 | C25 | C26 | 0.9° | 0.4° |
| C17 | C16 | C15 | C27 | 1.2° | 0.3° |
| C16 | C17 | C25 | H251 | 179.1° | 179.7° |
| O18 | C19 | C20 | C24 | 176.9° | 180.0° |
| O18 | C19 | C20 | C21 | 177.8° | 179.7° |
| O18 | C19 | C24 | C23 | 177.5° | 179.5° |
| C19 | O18 | C17 | C25 | 26.9° | 101.0° |
| O18 | C19 | C20 | H201 | 2.2° | 0.0° |
| O18 | C19 | C24 | H241 | 2.5° | 0.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| C20 | C19 | C24 | C23 | 0.5° | 0.5° |
| C20 | C19 | O18 | C17 | 65.8° | 3.5° |
| C19 | C20 | C21 | H211 | 179.6° | 180.0° |
| C20 | C19 | C24 | H241 | 179.5° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.5° | 0.0° |
| C21 | C20 | C19 | C24 | 0.9° | 0.3° |
| C20 | C21 | C22 | H221 | 179.5° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.9° | 0.3° |
| C22 | C21 | C20 | H201 | 179.6° | 179.7° |
| C21 | C22 | C23 | H231 | 179.0° | 179.8° |
| C22 | C23 | C24 | H231 | 180.0° | 179.5° |
| C22 | C23 | C24 | C19 | 0.4° | 0.5° |
| C23 | C22 | C21 | H211 | 179.4° | 180.0° |
| C22 | C23 | C24 | H241 | 179.6° | 180.0° |
| C23 | C24 | C19 | H241 | 180.0° | 179.5° |
| C24 | C23 | C22 | H221 | 179.1° | 179.8° |
| O18 | C17 | C25 | C26 | 179.4° | 179.7° |
| C17 | O18 | C19 | C24 | 117.3° | 176.5° |
| O18 | C17 | C16 | H161 | 1.2° | 0.1° |
| O18 | C17 | C25 | H251 | 0.6° | 0.3° |
| C17 | C25 | C26 | H251 | 180.0° | 179.9° |
| C17 | C25 | C26 | C27 | 0.3° | 0.4° |
| C17 | C25 | C26 | H261 | 179.7° | 180.0° |
| C25 | C17 | C16 | H161 | 179.8° | 179.9° |
| C25 | C26 | C27 | H261 | 180.0° | 179.6° |
| C25 | C26 | C27 | C15 | 1.1° | 0.1° |
| C25 | C26 | C27 | H271 | 178.9° | 180.0° |
| C26 | C27 | C15 | H271 | 180.0° | 180.0° |
| C27 | C26 | C25 | H251 | 179.7° | 179.7° |
| N05 | C04 | N28 | C29 | 179.2° | 180.0° |
| N05 | C04 | C03 | C14 | 0.6° | 0.0° |
| C04 | N05 | C06 | C12 | 112.3° | 120.0° |
| C04 | N05 | C06 | H061 | 15.3° | 0.1° |
| C04 | N28 | C29 | N30 | 0.8° | 0.2° |
| N28 | C04 | C03 | C14 | 179.4° | 180.0° |
| C04 | N28 | C29 | H291 | 179.2° | 179.9° |
| N28 | C29 | N30 | H291 | 180.0° | 179.7° |
| N28 | C29 | N30 | C02 | 0.4° | 0.5° |
| N30 | C02 | C03 | C14 | 179.7° | 179.7° |
| C02 | N30 | C29 | H291 | 179.6° | 179.7° |
| N30 | C02 | N01 | H012 | 0.0° | 11.8° |
| N30 | C02 | N01 | H011 | 120.0° | 168.2° |
| C03 | C14 | C15 | C27 | 53.5° | 135.6° |
| C12 | C06 | C07 | H072 | 151.1° | 177.6° |
| C12 | C06 | C07 | H071 | 90.9° | 62.3° |
| C06 | C12 | C11 | H112 | 174.5° | 179.2° |
| C06 | C12 | C11 | H111 | 66.5° | 60.8° |
| C06 | C12 | H122 | H121 | 117.7° | 120.1° |
| C15 | C27 | C26 | H261 | 178.9° | 179.6° |
| C27 | C15 | C16 | H161 | 178.8° | 179.8° |
| C24 | C19 | C20 | H201 | 179.1° | 180.0° |
| C19 | C24 | C23 | H231 | 179.6° | 180.0° |
| H103 | C10 | H101 | H102 | 120.0° | 120.0° |
| H201 | C20 | C21 | H211 | 0.4° | 0.3° |
| H211 | C21 | C22 | H221 | 0.5° | 0.0° |
| H221 | C22 | C23 | H231 | 0.9° | 0.3° |
| H241 | C24 | C23 | H231 | 0.4° | 0.5° |
| H261 | C26 | C25 | H251 | 0.3° | 0.1° |
| H261 | C26 | C27 | H271 | 1.1° | 0.4° |
| H061 | C06 | C07 | H072 | 32.4° | 57.7° |
| H061 | C06 | C07 | H071 | 150.4° | 177.7° |
| H061 | C06 | C12 | H122 | 12.7° | 177.7° |
| H061 | C06 | C12 | H121 | 105.9° | 57.6° |
| H072 | C07 | C08 | H082 | 39.7° | 59.1° |
| H072 | C07 | C08 | H081 | 78.5° | 60.9° |
| H071 | C07 | C08 | H082 | 157.7° | 179.2° |
| H071 | C07 | C08 | H081 | 39.5° | 59.2° |
| H112 | C11 | C12 | H122 | 53.7° | 59.2° |
| H112 | C11 | C12 | H121 | 64.8° | 60.9° |
| H111 | C11 | C12 | H122 | 172.7° | 179.3° |
| H111 | C11 | C12 | H121 | 54.2° | 59.2° |






