8IK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C5 | N6 | sing | 1.37Å | 1.32Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C14 | sing | 1.51Å | 1.54Å | |
| N6 | C7 | sing | 1.38Å | 1.33Å | Aromatic |
| O15 | C14 | doub | 1.21Å | 1.27Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C8 | sing | 1.46Å | 1.41Å | Aromatic |
| C14 | O16 | sing | 1.34Å | 1.26Å | |
| C7 | C8 | doub | 1.41Å | 1.38Å | Aromatic |
| C7 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C2 | H021 | sing | 1.09Å | 1.10Å | |
| C5 | H051 | sing | 1.08Å | 1.08Å | |
| C9 | H091 | sing | 1.08Å | 1.08Å | |
| C3 | H031 | sing | 1.09Å | 1.10Å | |
| C3 | H032 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H012 | sing | 1.01Å | 1.00Å | |
| N6 | H061 | sing | 0.97Å | 1.00Å | |
| O16 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 111.4° | 109.4° |
| N1 | C2 | C14 | 108.0° | 109.4° |
| N1 | C2 | H021 | 109.1° | 109.5° |
| C2 | N1 | H1 | 109.5° | 111.0° |
| C2 | N1 | H012 | 109.5° | 111.0° |
| N6 | C5 | C4 | 108.5° | 109.9° |
| C5 | N6 | C7 | 110.7° | 109.9° |
| N6 | C5 | H051 | 125.8° | 125.1° |
| C5 | N6 | H061 | 124.7° | 125.0° |
| C5 | C4 | C3 | 126.2° | 126.5° |
| C5 | C4 | C8 | 106.2° | 107.0° |
| C4 | C5 | H051 | 125.8° | 125.0° |
| C3 | C2 | C14 | 111.9° | 109.5° |
| C2 | C3 | C4 | 112.8° | 109.5° |
| C3 | C2 | H021 | 108.2° | 109.5° |
| C2 | C3 | H031 | 108.6° | 109.5° |
| C2 | C3 | H032 | 108.6° | 109.4° |
| C2 | C14 | O15 | 120.9° | 120.0° |
| C2 | C14 | O16 | 119.3° | 119.9° |
| C14 | C2 | H021 | 108.1° | 109.5° |
| N6 | C7 | C8 | 108.5° | 107.1° |
| N6 | C7 | C13 | 130.9° | 133.5° |
| C7 | N6 | H061 | 124.7° | 125.1° |
| O15 | C14 | O16 | 119.7° | 120.1° |
| C3 | C4 | C8 | 127.6° | 126.5° |
| C4 | C3 | H031 | 108.6° | 109.5° |
| C4 | C3 | H032 | 108.6° | 109.4° |
| C4 | C8 | C7 | 106.1° | 106.1° |
| C4 | C8 | C9 | 134.2° | 134.1° |
| C14 | O16 | H2 | 109.5° | 117.0° |
| C8 | C7 | C13 | 120.6° | 119.4° |
| C7 | C8 | C9 | 119.7° | 119.9° |
| C7 | C13 | C11 | 119.9° | 119.8° |
| C7 | C13 | H131 | 120.1° | 120.2° |
| C8 | C9 | C10 | 119.9° | 119.8° |
| C8 | C9 | H091 | 120.1° | 120.1° |
| C13 | C11 | C10 | 119.8° | 120.6° |
| C13 | C11 | C12 | 119.6° | 119.7° |
| C11 | C13 | H131 | 120.1° | 120.1° |
| C9 | C10 | C11 | 120.2° | 120.6° |
| C9 | C10 | H101 | 119.9° | 119.8° |
| C10 | C9 | H091 | 120.1° | 120.1° |
| C10 | C11 | C12 | 120.6° | 119.7° |
| C11 | C10 | H101 | 119.9° | 119.7° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C11 | C12 | H123 | 109.5° | 109.4° |
| H031 | C3 | H032 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H121 | C12 | H123 | 109.4° | 109.5° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| H1 | N1 | H012 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C14 | 121.1° | 119.9° |
| N1 | C2 | C3 | H021 | 119.9° | 120.0° |
| N1 | C2 | C14 | H021 | 117.9° | 120.0° |
| N1 | C2 | C14 | O15 | 6.7° | 20.0° |
| N1 | C2 | C3 | C4 | 46.2° | 65.1° |
| N1 | C2 | C14 | O16 | 171.9° | 160.0° |
| N1 | C2 | C3 | H031 | 166.7° | 55.0° |
| N1 | C2 | C3 | H032 | 74.3° | 175.0° |
| C2 | N1 | H1 | H012 | 120.0° | 124.0° |
| N6 | C5 | C4 | H051 | 180.0° | 179.7° |
| C5 | N6 | C7 | H061 | 180.0° | 179.7° |
| N6 | C5 | C4 | C3 | 179.2° | 180.0° |
| N6 | C5 | C4 | C8 | 0.3° | 0.4° |
| C5 | N6 | C7 | C8 | 0.3° | 0.0° |
| C5 | N6 | C7 | C13 | 179.7° | 179.7° |
| C5 | C4 | C3 | C2 | 94.0° | 94.5° |
| C4 | C5 | N6 | C7 | 0.4° | 0.3° |
| C5 | C4 | C3 | C8 | 179.4° | 179.5° |
| C5 | C4 | C8 | C7 | 0.1° | 0.4° |
| C5 | C4 | C8 | C9 | 179.7° | 179.9° |
| C5 | C4 | C3 | H031 | 145.5° | 145.5° |
| C5 | C4 | C3 | H032 | 26.5° | 25.5° |
| C4 | C5 | N6 | H061 | 179.6° | 180.0° |
| C3 | C2 | C14 | H021 | 119.0° | 120.1° |
| C3 | C2 | C14 | O15 | 116.3° | 100.0° |
| C2 | C3 | C4 | H031 | 120.5° | 120.1° |
| C2 | C3 | C4 | H032 | 120.5° | 119.9° |
| C2 | C3 | C4 | C8 | 85.4° | 85.0° |
| C3 | C2 | C14 | O16 | 65.1° | 80.0° |
| C2 | C3 | H031 | H032 | 118.5° | 120.0° |
| C3 | C2 | N1 | H1 | 180.0° | 176.0° |
| C3 | C2 | N1 | H012 | 60.0° | 60.0° |
| C2 | C14 | O15 | O16 | 178.7° | 180.0° |
| C14 | C2 | C3 | C4 | 74.8° | 175.0° |
| C14 | C2 | C3 | H031 | 45.7° | 64.9° |
| C14 | C2 | C3 | H032 | 164.7° | 55.1° |
| C14 | C2 | N1 | H1 | 56.7° | 64.0° |
| C14 | C2 | N1 | H012 | 63.3° | 60.0° |
| C2 | C14 | O16 | H2 | 178.7° | 179.9° |
| N6 | C7 | C8 | C4 | 0.1° | 0.3° |
| N6 | C7 | C8 | C13 | 179.9° | 179.7° |
| N6 | C7 | C8 | C9 | 179.9° | 180.0° |
| N6 | C7 | C13 | C11 | 179.7° | 179.6° |
| N6 | C7 | C13 | H131 | 0.3° | 0.3° |
| C7 | N6 | C5 | H051 | 179.6° | 180.0° |
| O15 | C14 | C2 | H021 | 124.7° | 140.0° |
| O15 | C14 | O16 | H2 | 0.0° | 0.1° |
| C3 | C4 | C8 | C7 | 179.4° | 180.0° |
| C3 | C4 | C8 | C9 | 0.8° | 0.3° |
| C4 | C3 | C2 | H021 | 166.2° | 54.9° |
| C3 | C4 | C5 | H051 | 0.8° | 0.3° |
| C4 | C3 | H031 | H032 | 118.5° | 120.0° |
| C4 | C8 | C7 | C9 | 179.8° | 179.7° |
| C4 | C8 | C7 | C13 | 179.9° | 180.0° |
| C4 | C8 | C9 | C10 | 179.9° | 179.8° |
| C8 | C4 | C5 | H051 | 179.7° | 179.9° |
| C4 | C8 | C9 | H091 | 0.1° | 0.0° |
| C8 | C4 | C3 | H031 | 35.1° | 35.0° |
| C8 | C4 | C3 | H032 | 154.1° | 155.0° |
| O16 | C14 | C2 | H021 | 54.0° | 40.0° |
| C8 | C7 | C13 | C11 | 0.2° | 0.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.5° |
| C8 | C7 | C13 | H131 | 179.8° | 180.0° |
| C7 | C8 | C9 | H091 | 179.7° | 179.7° |
| C8 | C7 | N6 | H061 | 179.6° | 179.7° |
| C13 | C7 | C8 | C9 | 0.1° | 0.2° |
| C7 | C13 | C11 | H131 | 180.0° | 179.9° |
| C7 | C13 | C11 | C10 | 0.3° | 0.0° |
| C7 | C13 | C11 | C12 | 179.8° | 180.0° |
| C13 | C7 | N6 | H061 | 0.3° | 0.0° |
| C8 | C9 | C10 | H091 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.2° | 0.5° |
| C8 | C9 | C10 | H101 | 179.8° | 179.7° |
| C13 | C11 | C10 | C9 | 0.1° | 0.2° |
| C13 | C11 | C10 | C12 | 179.9° | 180.0° |
| C13 | C11 | C10 | H101 | 179.9° | 180.0° |
| C13 | C11 | C12 | H121 | 90.0° | 90.0° |
| C13 | C11 | C12 | H122 | 149.9° | 30.0° |
| C13 | C11 | C12 | H123 | 29.9° | 150.0° |
| C9 | C10 | C11 | H101 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 180.0° | 179.7° |
| C10 | C11 | C13 | H131 | 179.7° | 180.0° |
| C11 | C10 | C9 | H091 | 179.8° | 179.7° |
| C10 | C11 | C12 | H121 | 90.1° | 90.0° |
| C10 | C11 | C12 | H122 | 30.0° | 150.0° |
| C10 | C11 | C12 | H123 | 149.9° | 30.0° |
| C12 | C11 | C10 | H101 | 0.0° | 0.0° |
| C12 | C11 | C13 | H131 | 0.2° | 0.1° |
| C11 | C12 | H121 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H123 | 120.0° | 120.0° |
| C11 | C12 | H122 | H123 | 120.0° | 119.9° |
| H101 | C10 | C9 | H091 | 0.2° | 0.1° |
| H021 | C2 | C3 | H031 | 73.3° | 175.0° |
| H021 | C2 | C3 | H032 | 45.7° | 65.0° |
| H021 | C2 | N1 | H1 | 60.6° | 56.0° |
| H021 | C2 | N1 | H012 | 179.4° | 180.0° |
| H051 | C5 | N6 | H061 | 0.4° | 0.3° |
| H121 | C12 | H122 | H123 | 119.9° | 120.1° |
