A1IOQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | sing | 1.47Å | 1.46Å | |
| C03 | N02 | sing | 1.34Å | 1.46Å | |
| O04 | C03 | doub | 1.22Å | 1.19Å | |
| N05 | C03 | sing | 1.35Å | 1.47Å | |
| C06 | N05 | sing | 1.47Å | 1.46Å | |
| C07 | N05 | sing | 1.39Å | 1.48Å | |
| N08 | C07 | sing | 1.34Å | 1.35Å | Aromatic |
| C09 | N08 | doub | 1.31Å | 1.34Å | Aromatic |
| N10 | C09 | sing | 1.35Å | 1.34Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| CL13 | C12 | sing | 1.80Å | 1.80Å | |
| C11 | N10 | sing | 1.47Å | 1.46Å | |
| C14 | N10 | sing | 1.38Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.53Å | |
| O16 | C15 | doub | 1.22Å | 1.19Å | |
| N02 | C15 | sing | 1.35Å | 1.43Å | |
| C07 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 121.3° | 119.5° |
| C01 | N02 | C15 | 119.0° | 119.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.5° | 109.4° |
| N02 | C03 | O04 | 120.7° | 119.2° |
| N02 | C03 | N05 | 120.5° | 121.7° |
| C03 | N02 | C15 | 119.7° | 121.0° |
| O04 | C03 | N05 | 118.8° | 119.2° |
| C03 | N05 | C06 | 121.5° | 119.9° |
| C03 | N05 | C07 | 119.4° | 120.1° |
| C06 | N05 | C07 | 119.1° | 119.9° |
| N05 | C06 | H061 | 109.5° | 109.4° |
| N05 | C06 | H062 | 109.5° | 109.5° |
| N05 | C06 | H063 | 109.4° | 109.5° |
| N05 | C07 | N08 | 131.9° | 133.9° |
| N05 | C07 | C14 | 120.7° | 118.8° |
| C07 | N08 | C09 | 107.8° | 109.8° |
| N08 | C07 | C14 | 107.4° | 107.2° |
| N08 | C09 | N10 | 110.2° | 109.7° |
| N08 | C09 | H091 | 124.9° | 125.2° |
| C09 | N10 | C11 | 125.7° | 126.5° |
| C09 | N10 | C14 | 107.5° | 107.0° |
| N10 | C09 | H091 | 124.9° | 125.1° |
| C11 | C12 | CL13 | 113.8° | 109.5° |
| C12 | C11 | N10 | 112.0° | 109.5° |
| C12 | C11 | H112 | 108.8° | 109.5° |
| C12 | C11 | H111 | 108.9° | 109.5° |
| C11 | C12 | H121 | 108.4° | 109.5° |
| C11 | C12 | H122 | 108.4° | 109.5° |
| CL13 | C12 | H121 | 108.4° | 109.4° |
| CL13 | C12 | H122 | 108.4° | 109.5° |
| C11 | N10 | C14 | 126.8° | 126.5° |
| N10 | C11 | H112 | 108.9° | 109.5° |
| N10 | C11 | H111 | 108.8° | 109.5° |
| N10 | C14 | C15 | 132.9° | 134.6° |
| N10 | C14 | C07 | 107.1° | 106.2° |
| C14 | C15 | O16 | 120.1° | 120.4° |
| C14 | C15 | N02 | 119.7° | 119.3° |
| C15 | C14 | C07 | 120.0° | 119.1° |
| O16 | C15 | N02 | 120.1° | 120.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H061 | C06 | H062 | 109.4° | 109.5° |
| H061 | C06 | H063 | 109.5° | 109.5° |
| H062 | C06 | H063 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.4° |
| H121 | C12 | H122 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C15 | 179.9° | 180.0° |
| C01 | N02 | C03 | O04 | 0.1° | 0.3° |
| C01 | N02 | C03 | N05 | 180.0° | 180.0° |
| C01 | N02 | C15 | C14 | 180.0° | 180.0° |
| C01 | N02 | C15 | O16 | 0.1° | 0.1° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H013 | H012 | 120.0° | 119.9° |
| N02 | C03 | O04 | N05 | 179.9° | 179.7° |
| N02 | C03 | N05 | C06 | 179.9° | 180.0° |
| N02 | C03 | N05 | C07 | 0.1° | 0.0° |
| C03 | N02 | C15 | C14 | 0.0° | 0.0° |
| C03 | N02 | C15 | O16 | 180.0° | 180.0° |
| C03 | N02 | C01 | H011 | 180.0° | 0.0° |
| C03 | N02 | C01 | H013 | 60.0° | 120.0° |
| C03 | N02 | C01 | H012 | 60.0° | 120.0° |
| O04 | C03 | N05 | C06 | 0.2° | 0.3° |
| O04 | C03 | N05 | C07 | 180.0° | 179.7° |
| O04 | C03 | N02 | C15 | 179.9° | 179.7° |
| C03 | N05 | C06 | C07 | 179.7° | 180.0° |
| C03 | N05 | C07 | N08 | 179.9° | 180.0° |
| N05 | C03 | N02 | C15 | 0.0° | 0.0° |
| C03 | N05 | C07 | C14 | 0.3° | 0.0° |
| C03 | N05 | C06 | H061 | 180.0° | 90.0° |
| C03 | N05 | C06 | H062 | 60.0° | 30.0° |
| C03 | N05 | C06 | H063 | 60.0° | 149.9° |
| C06 | N05 | C07 | N08 | 0.2° | 0.0° |
| C06 | N05 | C07 | C14 | 180.0° | 180.0° |
| N05 | C06 | H061 | H062 | 120.0° | 120.0° |
| N05 | C06 | H061 | H063 | 120.0° | 120.0° |
| N05 | C06 | H062 | H063 | 120.0° | 120.0° |
| N05 | C07 | N08 | C14 | 179.8° | 180.0° |
| N05 | C07 | N08 | C09 | 179.8° | 180.0° |
| N05 | C07 | C14 | N10 | 179.8° | 180.0° |
| N05 | C07 | C14 | C15 | 0.3° | 0.0° |
| C07 | N05 | C06 | H061 | 0.3° | 90.0° |
| C07 | N05 | C06 | H062 | 119.7° | 150.0° |
| C07 | N05 | C06 | H063 | 120.3° | 30.0° |
| C07 | N08 | C09 | N10 | 0.0° | 0.0° |
| N08 | C07 | C14 | N10 | 0.0° | 0.0° |
| N08 | C07 | C14 | C15 | 179.9° | 179.9° |
| C07 | N08 | C09 | H091 | 180.0° | 179.9° |
| N08 | C09 | N10 | H091 | 180.0° | 179.9° |
| N08 | C09 | N10 | C11 | 179.9° | 180.0° |
| N08 | C09 | N10 | C14 | 0.1° | 0.1° |
| C09 | N08 | C07 | C14 | 0.0° | 0.0° |
| C09 | N10 | C11 | C12 | 104.4° | 95.1° |
| C09 | N10 | C11 | C14 | 179.8° | 179.9° |
| C09 | N10 | C14 | C15 | 179.9° | 179.9° |
| C09 | N10 | C14 | C07 | 0.1° | 0.1° |
| C09 | N10 | C11 | H112 | 135.2° | 144.9° |
| C09 | N10 | C11 | H111 | 16.0° | 24.9° |
| C11 | C12 | CL13 | H121 | 120.7° | 120.0° |
| C11 | C12 | CL13 | H122 | 120.6° | 120.0° |
| C12 | C11 | N10 | H112 | 120.4° | 120.0° |
| C12 | C11 | N10 | H111 | 120.4° | 120.1° |
| C12 | C11 | N10 | C14 | 75.4° | 85.0° |
| C12 | C11 | H112 | H111 | 118.9° | 120.0° |
| C11 | C12 | H121 | H122 | 118.0° | 120.0° |
| CL13 | C12 | C11 | N10 | 53.4° | 180.0° |
| CL13 | C12 | C11 | H112 | 173.8° | 60.0° |
| CL13 | C12 | C11 | H111 | 66.9° | 60.0° |
| CL13 | C12 | H121 | H122 | 118.0° | 120.0° |
| C11 | N10 | C14 | C15 | 0.0° | 0.0° |
| C11 | N10 | C14 | C07 | 179.9° | 180.0° |
| C11 | N10 | C09 | H091 | 0.1° | 0.2° |
| N10 | C11 | H112 | H111 | 118.9° | 120.0° |
| N10 | C11 | C12 | H121 | 174.1° | 60.0° |
| N10 | C11 | C12 | H122 | 67.2° | 60.0° |
| N10 | C14 | C15 | C07 | 179.9° | 180.0° |
| N10 | C14 | C15 | O16 | 0.1° | 0.1° |
| N10 | C14 | C15 | N02 | 180.0° | 180.0° |
| C14 | N10 | C09 | H091 | 180.0° | 179.9° |
| C14 | N10 | C11 | H112 | 45.0° | 35.0° |
| C14 | N10 | C11 | H111 | 164.2° | 154.9° |
| C14 | C15 | O16 | N02 | 179.9° | 179.9° |
| O16 | C15 | C14 | C07 | 179.8° | 180.0° |
| N02 | C15 | C14 | C07 | 0.1° | 0.0° |
| C15 | N02 | C01 | H011 | 0.1° | 180.0° |
| C15 | N02 | C01 | H013 | 120.0° | 60.0° |
| C15 | N02 | C01 | H012 | 120.1° | 60.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.1° |
| H061 | C06 | H062 | H063 | 120.0° | 120.0° |
| H112 | C11 | C12 | H121 | 65.5° | 60.0° |
| H112 | C11 | C12 | H122 | 53.2° | 180.0° |
| H111 | C11 | C12 | H121 | 53.7° | 180.0° |
| H111 | C11 | C12 | H122 | 172.5° | 60.1° |
