A1IKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| C04 | C03 | sing | 1.53Å | 1.54Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C09 | C08 | sing | 1.53Å | 1.55Å | |
| N10 | C09 | sing | 1.47Å | 1.46Å | |
| C11 | N10 | sing | 1.38Å | 1.46Å | |
| N12 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | N12 | sing | 1.35Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| O17 | C16 | doub | 1.21Å | 1.26Å | |
| O18 | C16 | sing | 1.35Å | 1.26Å | |
| C16 | C15 | sing | 1.48Å | 1.52Å | |
| C19 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.47Å | 1.44Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| N24 | C23 | doub | 1.32Å | 1.33Å | Aromatic |
| C25 | N24 | sing | 1.32Å | 1.33Å | Aromatic |
| C26 | C25 | doub | 1.37Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.53Å | |
| N28 | C02 | sing | 1.35Å | 1.46Å | |
| O29 | N28 | sing | 1.42Å | 1.41Å | |
| C11 | C27 | sing | 1.46Å | 1.41Å | Aromatic |
| C13 | C21 | doub | 1.41Å | 1.38Å | Aromatic |
| C22 | C27 | doub | 1.41Å | 1.38Å | Aromatic |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å | |
| O18 | H1 | sing | 0.97Å | 0.95Å | |
| O29 | H291 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 119.8° | 120.0° |
| O01 | C02 | N28 | 119.1° | 119.9° |
| C03 | C04 | C05 | 113.6° | 109.5° |
| C04 | C03 | C02 | 113.3° | 109.5° |
| C04 | C03 | H032 | 108.5° | 109.5° |
| C04 | C03 | H031 | 108.5° | 109.4° |
| C03 | C04 | H042 | 108.4° | 109.4° |
| C03 | C04 | H041 | 108.4° | 109.5° |
| C04 | C05 | C06 | 112.6° | 109.5° |
| C05 | C04 | H042 | 108.4° | 109.5° |
| C05 | C04 | H041 | 108.4° | 109.5° |
| C04 | C05 | H051 | 108.7° | 109.4° |
| C04 | C05 | H052 | 108.7° | 109.5° |
| C05 | C06 | C07 | 113.7° | 109.5° |
| C06 | C05 | H051 | 108.7° | 109.5° |
| C06 | C05 | H052 | 108.7° | 109.5° |
| C05 | C06 | H062 | 108.4° | 109.5° |
| C05 | C06 | H061 | 108.4° | 109.5° |
| C06 | C07 | C08 | 112.6° | 109.5° |
| C07 | C06 | H062 | 108.4° | 109.5° |
| C07 | C06 | H061 | 108.4° | 109.5° |
| C06 | C07 | H071 | 108.7° | 109.5° |
| C06 | C07 | H072 | 108.7° | 109.5° |
| C07 | C08 | C09 | 113.9° | 109.5° |
| C08 | C07 | H071 | 108.7° | 109.4° |
| C08 | C07 | H072 | 108.7° | 109.5° |
| C07 | C08 | H082 | 108.4° | 109.4° |
| C07 | C08 | H081 | 108.4° | 109.5° |
| C08 | C09 | N10 | 109.3° | 109.5° |
| C09 | C08 | H082 | 108.3° | 109.5° |
| C09 | C08 | H081 | 108.3° | 109.5° |
| C08 | C09 | H091 | 109.5° | 109.5° |
| C08 | C09 | H092 | 109.5° | 109.4° |
| C09 | N10 | C11 | 119.5° | 120.0° |
| N10 | C09 | H091 | 109.5° | 109.5° |
| N10 | C09 | H092 | 109.5° | 109.5° |
| C09 | N10 | H101 | 106.9° | 120.0° |
| N10 | C11 | N12 | 119.3° | 119.7° |
| N10 | C11 | C27 | 118.7° | 119.7° |
| C11 | N10 | H101 | 106.9° | 120.0° |
| C11 | N12 | C13 | 121.8° | 123.4° |
| N12 | C11 | C27 | 122.0° | 120.6° |
| N12 | C13 | C14 | 119.8° | 120.0° |
| N12 | C13 | C21 | 119.6° | 121.0° |
| C13 | C14 | C15 | 119.1° | 119.8° |
| C14 | C13 | C21 | 120.6° | 118.9° |
| C13 | C14 | H141 | 120.5° | 120.1° |
| C14 | C15 | C16 | 119.8° | 119.8° |
| C14 | C15 | C19 | 120.7° | 120.4° |
| C15 | C14 | H141 | 120.5° | 120.0° |
| O17 | C16 | O18 | 120.9° | 120.0° |
| O17 | C16 | C15 | 121.2° | 120.0° |
| O18 | C16 | C15 | 117.8° | 120.0° |
| C16 | O18 | H1 | 109.5° | 117.0° |
| C16 | C15 | C19 | 119.5° | 119.8° |
| C15 | C19 | C20 | 120.0° | 120.4° |
| C15 | C19 | H191 | 120.0° | 119.8° |
| C19 | C20 | C21 | 119.5° | 120.2° |
| C20 | C19 | H191 | 120.0° | 119.8° |
| C19 | C20 | H201 | 120.3° | 119.9° |
| C20 | C21 | C22 | 120.0° | 121.3° |
| C20 | C21 | C13 | 120.2° | 120.2° |
| C21 | C20 | H201 | 120.2° | 119.9° |
| C21 | C22 | C23 | 121.2° | 123.3° |
| C22 | C21 | C13 | 119.8° | 118.5° |
| C21 | C22 | C27 | 118.7° | 117.7° |
| C22 | C23 | N24 | 119.6° | 119.8° |
| C23 | C22 | C27 | 120.0° | 119.0° |
| C22 | C23 | H231 | 120.2° | 120.1° |
| C23 | N24 | C25 | 122.0° | 122.6° |
| N24 | C23 | H231 | 120.2° | 120.1° |
| N24 | C25 | C26 | 121.4° | 121.8° |
| N24 | C25 | H251 | 119.3° | 119.1° |
| C25 | C26 | C27 | 118.6° | 118.6° |
| C26 | C25 | H251 | 119.3° | 119.1° |
| C25 | C26 | H261 | 120.7° | 120.7° |
| C26 | C27 | C11 | 123.5° | 123.0° |
| C26 | C27 | C22 | 118.4° | 118.3° |
| C27 | C26 | H261 | 120.7° | 120.7° |
| C03 | C02 | N28 | 121.1° | 120.0° |
| C02 | C03 | H032 | 108.5° | 109.5° |
| C02 | C03 | H031 | 108.5° | 109.5° |
| C02 | N28 | O29 | 120.1° | 120.0° |
| C02 | N28 | H281 | 120.0° | 120.0° |
| O29 | N28 | H281 | 119.9° | 120.0° |
| N28 | O29 | H291 | 109.5° | 114.0° |
| C11 | C27 | C22 | 118.1° | 118.7° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.4° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.4° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 168.4° | 0.0° |
| O01 | C02 | C03 | N28 | 180.0° | 179.7° |
| O01 | C02 | N28 | O29 | 0.1° | 0.0° |
| O01 | C02 | C03 | H032 | 47.9° | 120.0° |
| O01 | C02 | C03 | H031 | 71.0° | 120.0° |
| O01 | C02 | N28 | H281 | 179.9° | 180.0° |
| C03 | C04 | C05 | H042 | 120.6° | 120.0° |
| C03 | C04 | C05 | H041 | 120.6° | 120.1° |
| C03 | C04 | C05 | C06 | 179.7° | 180.0° |
| C04 | C03 | C02 | H032 | 120.5° | 120.0° |
| C04 | C03 | C02 | H031 | 120.5° | 120.0° |
| C04 | C03 | C02 | N28 | 11.6° | 179.7° |
| C04 | C03 | H032 | H031 | 118.3° | 119.9° |
| C03 | C04 | H042 | H041 | 118.1° | 120.0° |
| C03 | C04 | C05 | H051 | 59.8° | 60.0° |
| C03 | C04 | C05 | H052 | 59.3° | 60.0° |
| C04 | C05 | C06 | H051 | 120.5° | 120.0° |
| C04 | C05 | C06 | H052 | 120.5° | 120.0° |
| C04 | C05 | C06 | C07 | 146.3° | 180.0° |
| C05 | C04 | C03 | C02 | 143.9° | 180.0° |
| C05 | C04 | C03 | H032 | 23.3° | 60.0° |
| C05 | C04 | C03 | H031 | 95.6° | 60.0° |
| C05 | C04 | H042 | H041 | 118.1° | 120.0° |
| C04 | C05 | H051 | H052 | 118.6° | 120.0° |
| C04 | C05 | C06 | H062 | 25.7° | 60.0° |
| C04 | C05 | C06 | H061 | 93.1° | 60.0° |
| C05 | C06 | C07 | H062 | 120.6° | 120.1° |
| C05 | C06 | C07 | H061 | 120.6° | 120.0° |
| C05 | C06 | C07 | C08 | 168.6° | 180.0° |
| C06 | C05 | C04 | H042 | 59.1° | 60.0° |
| C06 | C05 | C04 | H041 | 59.6° | 59.9° |
| C06 | C05 | H051 | H052 | 118.6° | 120.0° |
| C05 | C06 | H062 | H061 | 118.1° | 120.0° |
| C05 | C06 | C07 | H071 | 70.9° | 60.0° |
| C05 | C06 | C07 | H072 | 48.2° | 60.0° |
| C06 | C07 | C08 | H071 | 120.5° | 120.0° |
| C06 | C07 | C08 | H072 | 120.4° | 120.0° |
| C06 | C07 | C08 | C09 | 152.6° | 180.0° |
| C07 | C06 | C05 | H051 | 93.2° | 60.0° |
| C07 | C06 | C05 | H052 | 25.8° | 60.0° |
| C07 | C06 | H062 | H061 | 118.1° | 120.0° |
| C06 | C07 | H071 | H072 | 118.6° | 120.0° |
| C06 | C07 | C08 | H082 | 32.0° | 60.0° |
| C06 | C07 | C08 | H081 | 86.7° | 60.0° |
| C07 | C08 | C09 | H082 | 120.7° | 120.0° |
| C07 | C08 | C09 | H081 | 120.7° | 120.0° |
| C07 | C08 | C09 | N10 | 116.8° | 180.0° |
| C08 | C07 | C06 | H062 | 48.0° | 59.9° |
| C08 | C07 | C06 | H061 | 70.7° | 60.0° |
| C08 | C07 | H071 | H072 | 118.6° | 119.9° |
| C07 | C08 | H082 | H081 | 118.0° | 119.9° |
| C07 | C08 | C09 | H091 | 123.2° | 59.9° |
| C07 | C08 | C09 | H092 | 3.2° | 60.0° |
| C08 | C09 | N10 | H091 | 120.0° | 120.0° |
| C08 | C09 | N10 | H092 | 120.0° | 120.0° |
| C08 | C09 | N10 | C11 | 139.7° | 180.0° |
| C09 | C08 | C07 | H071 | 86.9° | 60.0° |
| C09 | C08 | C07 | H072 | 32.2° | 60.0° |
| C09 | C08 | H082 | H081 | 118.0° | 120.0° |
| C08 | C09 | H091 | H092 | 120.1° | 119.9° |
| C08 | C09 | N10 | H101 | 18.3° | 0.0° |
| C09 | N10 | C11 | H101 | 121.4° | 180.0° |
| C09 | N10 | C11 | N12 | 7.6° | 0.3° |
| C09 | N10 | C11 | C27 | 172.0° | 180.0° |
| N10 | C09 | C08 | H082 | 3.8° | 60.0° |
| N10 | C09 | C08 | H081 | 122.5° | 60.0° |
| N10 | C09 | H091 | H092 | 120.0° | 120.0° |
| N10 | C11 | N12 | C27 | 179.5° | 179.7° |
| N10 | C11 | N12 | C13 | 179.6° | 180.0° |
| N10 | C11 | C27 | C26 | 0.1° | 0.1° |
| N10 | C11 | C27 | C22 | 179.6° | 180.0° |
| C11 | N10 | C09 | H091 | 100.4° | 60.0° |
| C11 | N10 | C09 | H092 | 19.7° | 60.0° |
| C11 | N12 | C13 | C14 | 179.9° | 180.0° |
| N12 | C11 | C27 | C26 | 179.6° | 179.7° |
| C11 | N12 | C13 | C21 | 0.1° | 0.0° |
| N12 | C11 | C27 | C22 | 0.1° | 0.3° |
| N12 | C11 | N10 | H101 | 129.0° | 179.7° |
| N12 | C13 | C14 | C21 | 179.8° | 180.0° |
| N12 | C13 | C14 | C15 | 179.5° | 180.0° |
| N12 | C13 | C21 | C20 | 179.9° | 180.0° |
| N12 | C13 | C21 | C22 | 0.4° | 0.3° |
| C13 | N12 | C11 | C27 | 0.1° | 0.3° |
| N12 | C13 | C14 | H141 | 0.5° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 178.8° | 180.0° |
| C13 | C14 | C15 | C19 | 0.5° | 0.0° |
| C14 | C13 | C21 | C20 | 0.3° | 0.0° |
| C14 | C13 | C21 | C22 | 179.8° | 179.8° |
| C14 | C15 | C16 | O17 | 15.7° | 0.0° |
| C14 | C15 | C16 | O18 | 162.0° | 179.9° |
| C14 | C15 | C16 | C19 | 178.3° | 180.0° |
| C14 | C15 | C19 | C20 | 0.0° | 0.0° |
| C15 | C14 | C13 | C21 | 0.3° | 0.0° |
| C14 | C15 | C19 | H191 | 179.9° | 179.9° |
| O17 | C16 | O18 | C15 | 177.7° | 180.0° |
| O17 | C16 | C15 | C19 | 166.0° | 180.0° |
| O17 | C16 | O18 | H1 | 0.0° | 0.1° |
| O18 | C16 | C15 | C19 | 16.3° | 0.0° |
| C16 | C15 | C19 | C20 | 178.3° | 180.0° |
| C16 | C15 | C14 | H141 | 1.2° | 0.0° |
| C16 | C15 | C19 | H191 | 1.7° | 0.1° |
| C15 | C16 | O18 | H1 | 177.7° | 179.9° |
| C15 | C19 | C20 | H191 | 180.0° | 179.9° |
| C15 | C19 | C20 | C21 | 0.6° | 0.1° |
| C19 | C15 | C14 | H141 | 179.5° | 180.0° |
| C15 | C19 | C20 | H201 | 179.4° | 179.9° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 179.7° | 179.7° |
| C19 | C20 | C21 | C13 | 0.8° | 0.1° |
| C20 | C21 | C22 | C13 | 179.5° | 179.8° |
| C20 | C21 | C22 | C23 | 0.4° | 0.2° |
| C20 | C21 | C22 | C27 | 179.9° | 180.0° |
| C21 | C20 | C19 | H191 | 179.4° | 180.0° |
| C21 | C22 | C23 | C27 | 179.7° | 179.9° |
| C21 | C22 | C23 | N24 | 179.8° | 180.0° |
| C21 | C22 | C27 | C26 | 179.9° | 179.9° |
| C21 | C22 | C27 | C11 | 0.1° | 0.0° |
| C22 | C21 | C20 | H201 | 0.3° | 0.2° |
| C21 | C22 | C23 | H231 | 0.3° | 0.1° |
| C22 | C23 | N24 | H231 | 180.0° | 179.9° |
| C22 | C23 | N24 | C25 | 0.4° | 0.2° |
| C23 | C22 | C27 | C26 | 0.4° | 0.2° |
| C23 | C22 | C27 | C11 | 179.9° | 179.8° |
| C23 | C22 | C21 | C13 | 179.9° | 179.9° |
| C23 | N24 | C25 | C26 | 0.3° | 0.4° |
| N24 | C23 | C22 | C27 | 0.0° | 0.2° |
| C23 | N24 | C25 | H251 | 179.7° | 179.9° |
| N24 | C25 | C26 | H251 | 180.0° | 179.7° |
| N24 | C25 | C26 | C27 | 0.1° | 0.3° |
| C25 | N24 | C23 | H231 | 179.6° | 180.0° |
| N24 | C25 | C26 | H261 | 180.0° | 180.0° |
| C25 | C26 | C27 | H261 | 180.0° | 179.8° |
| C25 | C26 | C27 | C11 | 179.9° | 180.0° |
| C25 | C26 | C27 | C22 | 0.4° | 0.0° |
| C26 | C27 | C11 | C22 | 179.7° | 179.9° |
| C27 | C26 | C25 | H251 | 179.9° | 179.9° |
| C03 | C02 | N28 | O29 | 179.9° | 179.7° |
| C02 | C03 | H032 | H031 | 118.3° | 120.0° |
| C02 | C03 | C04 | H042 | 23.2° | 60.0° |
| C02 | C03 | C04 | H041 | 95.5° | 60.0° |
| C03 | C02 | N28 | H281 | 0.1° | 0.3° |
| C02 | N28 | O29 | H281 | 180.0° | 179.9° |
| N28 | C02 | C03 | H032 | 132.1° | 59.7° |
| N28 | C02 | C03 | H031 | 109.0° | 60.3° |
| C02 | N28 | O29 | H291 | 0.0° | 180.0° |
| C11 | C27 | C26 | H261 | 0.1° | 0.2° |
| C27 | C11 | N10 | H101 | 50.5° | 0.0° |
| C13 | C21 | C22 | C27 | 0.4° | 0.2° |
| C21 | C13 | C14 | H141 | 179.7° | 180.0° |
| C13 | C21 | C20 | H201 | 179.2° | 179.9° |
| C27 | C22 | C23 | H231 | 180.0° | 179.7° |
| C22 | C27 | C26 | H261 | 179.6° | 179.7° |
| H032 | C03 | C04 | H042 | 97.3° | 180.0° |
| H032 | C03 | C04 | H041 | 143.9° | 60.1° |
| H031 | C03 | C04 | H042 | 143.8° | 60.0° |
| H031 | C03 | C04 | H041 | 25.0° | 179.9° |
| H042 | C04 | C05 | H051 | 179.6° | 180.0° |
| H042 | C04 | C05 | H052 | 61.3° | 60.0° |
| H041 | C04 | C05 | H051 | 60.9° | 60.1° |
| H041 | C04 | C05 | H052 | 179.9° | 180.0° |
| H051 | C05 | C06 | H062 | 146.2° | 180.0° |
| H051 | C05 | C06 | H061 | 27.4° | 60.0° |
| H052 | C05 | C06 | H062 | 94.8° | 60.0° |
| H052 | C05 | C06 | H061 | 146.5° | 180.0° |
| H062 | C06 | C07 | H071 | 168.5° | 180.0° |
| H062 | C06 | C07 | H072 | 72.4° | 60.0° |
| H061 | C06 | C07 | H071 | 49.7° | 60.0° |
| H061 | C06 | C07 | H072 | 168.8° | 180.0° |
| H071 | C07 | C08 | H082 | 152.4° | 180.0° |
| H071 | C07 | C08 | H081 | 33.8° | 60.0° |
| H072 | C07 | C08 | H082 | 88.5° | 60.0° |
| H072 | C07 | C08 | H081 | 152.8° | 180.0° |
| H082 | C08 | C09 | H091 | 116.1° | 180.0° |
| H082 | C08 | C09 | H092 | 123.8° | 60.0° |
| H081 | C08 | C09 | H091 | 2.5° | 60.0° |
| H081 | C08 | C09 | H092 | 117.5° | 180.0° |
| H091 | C09 | N10 | H101 | 138.2° | 120.0° |
| H092 | C09 | N10 | H101 | 101.7° | 120.0° |
| H191 | C19 | C20 | H201 | 0.6° | 0.1° |
| H251 | C25 | C26 | H261 | 0.1° | 0.3° |
| H281 | N28 | O29 | H291 | 180.0° | 0.1° |
