A1I5U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N02 | C01 | doub | 1.30Å | 1.35Å | Aromatic |
| N03 | N02 | sing | 1.40Å | 1.38Å | Aromatic |
| C04 | N03 | sing | 1.34Å | 1.32Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.47Å | 1.52Å | |
| O07 | C06 | doub | 1.22Å | 1.19Å | |
| N08 | C06 | sing | 1.35Å | 1.42Å | |
| C09 | N08 | sing | 1.34Å | 1.44Å | |
| S10 | C09 | doub | 1.71Å | 1.61Å | |
| N11 | C09 | sing | 1.34Å | 1.44Å | |
| C01 | C05 | sing | 1.41Å | 1.42Å | Aromatic |
| C04 | N11 | sing | 1.38Å | 1.48Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | N03 | 109.4° | 109.3° |
| N02 | C01 | C05 | 106.4° | 108.0° |
| N02 | C01 | H011 | 126.8° | 126.0° |
| N02 | N03 | C04 | 109.0° | 108.4° |
| N02 | N03 | H031 | 125.5° | 125.8° |
| N03 | C04 | C05 | 108.2° | 107.0° |
| N03 | C04 | N11 | 130.9° | 134.1° |
| C04 | N03 | H031 | 125.5° | 125.8° |
| C04 | C05 | C06 | 120.0° | 118.4° |
| C04 | C05 | C01 | 107.0° | 107.2° |
| C05 | C04 | N11 | 120.9° | 118.9° |
| C05 | C06 | O07 | 122.3° | 120.8° |
| C05 | C06 | N08 | 118.1° | 118.4° |
| C06 | C05 | C01 | 133.0° | 134.4° |
| O07 | C06 | N08 | 119.6° | 120.8° |
| C06 | N08 | C09 | 121.8° | 120.9° |
| C06 | N08 | H081 | 119.1° | 119.5° |
| N08 | C09 | S10 | 120.3° | 118.7° |
| N08 | C09 | N11 | 120.3° | 122.5° |
| C09 | N08 | H081 | 119.1° | 119.5° |
| S10 | C09 | N11 | 119.5° | 118.8° |
| C09 | N11 | C04 | 119.0° | 120.9° |
| C09 | N11 | H111 | 120.5° | 119.6° |
| C05 | C01 | H011 | 126.9° | 125.9° |
| C04 | N11 | H111 | 120.5° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | N03 | C04 | 0.1° | 0.2° |
| N02 | C01 | C05 | C04 | 0.8° | 0.3° |
| N02 | C01 | C05 | C06 | 179.9° | 179.7° |
| N02 | C01 | C05 | H011 | 180.0° | 179.7° |
| C01 | N02 | N03 | H031 | 179.9° | 179.8° |
| N02 | N03 | C04 | H031 | 180.0° | 179.6° |
| N02 | N03 | C04 | C05 | 0.6° | 0.4° |
| N03 | N02 | C01 | C05 | 0.5° | 0.0° |
| N02 | N03 | C04 | N11 | 179.3° | 179.9° |
| N03 | N02 | C01 | H011 | 179.5° | 179.7° |
| N03 | C04 | C05 | N11 | 179.9° | 179.7° |
| N03 | C04 | C05 | C06 | 179.9° | 179.6° |
| N03 | C04 | N11 | C09 | 179.6° | 179.4° |
| N03 | C04 | C05 | C01 | 0.9° | 0.4° |
| N03 | C04 | N11 | H111 | 0.4° | 0.0° |
| C04 | C05 | C06 | C01 | 179.0° | 179.9° |
| C04 | C05 | C06 | O07 | 179.6° | 179.9° |
| C04 | C05 | C06 | N08 | 0.0° | 0.1° |
| C05 | C04 | N11 | C09 | 0.5° | 0.1° |
| C04 | C05 | C01 | H011 | 179.2° | 180.0° |
| C05 | C04 | N03 | H031 | 179.4° | 180.0° |
| C05 | C04 | N11 | H111 | 179.5° | 179.5° |
| C05 | C06 | O07 | N08 | 179.6° | 179.9° |
| C05 | C06 | N08 | C09 | 0.1° | 0.1° |
| C06 | C05 | C04 | N11 | 0.2° | 0.1° |
| C06 | C05 | C01 | H011 | 0.1° | 0.0° |
| C05 | C06 | N08 | H081 | 179.9° | 180.0° |
| O07 | C06 | N08 | C09 | 179.5° | 180.0° |
| O07 | C06 | C05 | C01 | 1.4° | 0.1° |
| O07 | C06 | N08 | H081 | 0.5° | 0.1° |
| C06 | N08 | C09 | H081 | 180.0° | 179.9° |
| C06 | N08 | C09 | S10 | 179.7° | 180.0° |
| C06 | N08 | C09 | N11 | 0.5° | 0.1° |
| N08 | C06 | C05 | C01 | 179.0° | 180.0° |
| N08 | C09 | S10 | N11 | 179.9° | 179.9° |
| N08 | C09 | N11 | C04 | 0.7° | 0.1° |
| N08 | C09 | N11 | H111 | 179.3° | 179.6° |
| S10 | C09 | N11 | C04 | 179.5° | 180.0° |
| S10 | C09 | N08 | H081 | 0.3° | 0.1° |
| S10 | C09 | N11 | H111 | 0.5° | 0.6° |
| C09 | N11 | C04 | H111 | 180.0° | 179.4° |
| N11 | C09 | N08 | H081 | 179.6° | 180.0° |
| C01 | C05 | C04 | N11 | 179.1° | 180.0° |
| N11 | C04 | N03 | H031 | 0.7° | 0.4° |
