I7U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.46Å | 1.45Å | |
| C03 | C04 | doub | 1.39Å | 1.34Å | Aromatic |
| C03 | N02 | sing | 1.39Å | 1.45Å | |
| C03 | N12 | sing | 1.34Å | 1.58Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.52Å | |
| C04 | N10 | sing | 1.38Å | 1.29Å | Aromatic |
| C05 | N07 | sing | 1.35Å | 1.41Å | |
| C05 | O06 | doub | 1.22Å | 1.39Å | |
| C08 | N02 | sing | 1.35Å | 1.43Å | |
| C08 | N07 | sing | 1.34Å | 1.40Å | |
| C08 | O09 | doub | 1.22Å | 1.39Å | |
| C11 | N10 | sing | 1.35Å | 1.33Å | Aromatic |
| C11 | N12 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 120.8° | 120.0° |
| C01 | N02 | C08 | 126.0° | 120.0° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.4° |
| N02 | C01 | H011 | 109.4° | 109.5° |
| C04 | C03 | N02 | 123.4° | 118.9° |
| C04 | C03 | N12 | 105.7° | 107.2° |
| C03 | C04 | C05 | 123.6° | 119.2° |
| C03 | C04 | N10 | 102.7° | 106.3° |
| N02 | C03 | N12 | 130.9° | 133.9° |
| C03 | N02 | C08 | 113.3° | 120.1° |
| C03 | N12 | C11 | 105.5° | 109.8° |
| C05 | C04 | N10 | 133.6° | 134.6° |
| C04 | C05 | N07 | 112.0° | 119.2° |
| C04 | C05 | O06 | 124.5° | 120.4° |
| C04 | N10 | C11 | 122.8° | 107.0° |
| C04 | N10 | H101 | 118.6° | 126.5° |
| N07 | C05 | O06 | 123.4° | 120.4° |
| C05 | N07 | C08 | 123.4° | 121.0° |
| C05 | N07 | H071 | 118.3° | 119.5° |
| N02 | C08 | N07 | 124.2° | 121.7° |
| N02 | C08 | O09 | 117.6° | 119.2° |
| N07 | C08 | O09 | 118.1° | 119.1° |
| C08 | N07 | H071 | 118.3° | 119.5° |
| N10 | C11 | N12 | 103.4° | 109.7° |
| N10 | C11 | H111 | 128.3° | 125.2° |
| C11 | N10 | H101 | 118.6° | 126.5° |
| N12 | C11 | H111 | 128.3° | 125.1° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | C04 | 179.9° | 180.0° |
| C01 | N02 | C03 | C08 | 178.6° | 180.0° |
| C01 | N02 | C03 | N12 | 1.6° | 0.0° |
| C01 | N02 | C08 | N07 | 179.8° | 179.9° |
| C01 | N02 | C08 | O09 | 0.6° | 0.1° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C04 | C03 | N02 | N12 | 178.5° | 180.0° |
| C03 | C04 | C05 | N10 | 179.2° | 180.0° |
| C03 | C04 | C05 | N07 | 0.9° | 0.0° |
| C03 | C04 | C05 | O06 | 179.6° | 180.0° |
| C04 | C03 | N02 | C08 | 1.4° | 0.0° |
| C03 | C04 | N10 | C11 | 0.0° | 0.0° |
| C04 | C03 | N12 | C11 | 0.5° | 0.0° |
| C03 | C04 | N10 | H101 | 180.0° | 180.0° |
| N02 | C03 | C04 | C05 | 0.3° | 0.0° |
| N02 | C03 | C04 | N10 | 179.1° | 180.0° |
| C03 | N02 | C08 | N07 | 1.4° | 0.1° |
| C03 | N02 | C08 | O09 | 179.1° | 179.9° |
| N02 | C03 | N12 | C11 | 179.1° | 180.0° |
| C03 | N02 | C01 | H013 | 180.0° | 90.0° |
| C03 | N02 | C01 | H012 | 60.0° | 150.0° |
| C03 | N02 | C01 | H011 | 60.0° | 30.0° |
| N12 | C03 | C04 | C05 | 179.1° | 180.0° |
| N12 | C03 | C04 | N10 | 0.3° | 0.0° |
| N12 | C03 | N02 | C08 | 179.8° | 180.0° |
| C03 | N12 | C11 | N10 | 0.4° | 0.0° |
| C03 | N12 | C11 | H111 | 179.6° | 179.7° |
| C04 | C05 | N07 | O06 | 179.6° | 180.0° |
| C04 | C05 | N07 | C08 | 0.9° | 0.1° |
| C05 | C04 | N10 | C11 | 179.3° | 180.0° |
| C04 | C05 | N07 | H071 | 179.1° | 180.0° |
| C05 | C04 | N10 | H101 | 0.7° | 0.0° |
| N10 | C04 | C05 | N07 | 180.0° | 180.0° |
| N10 | C04 | C05 | O06 | 0.4° | 0.0° |
| C04 | N10 | C11 | H101 | 180.0° | 180.0° |
| C04 | N10 | C11 | N12 | 0.3° | 0.0° |
| C04 | N10 | C11 | H111 | 179.7° | 179.7° |
| C05 | N07 | C08 | N02 | 0.2° | 0.1° |
| C05 | N07 | C08 | H071 | 180.0° | 179.9° |
| C05 | N07 | C08 | O09 | 179.8° | 179.9° |
| O06 | C05 | N07 | C08 | 179.5° | 179.9° |
| O06 | C05 | N07 | H071 | 0.4° | 0.0° |
| N02 | C08 | N07 | O09 | 179.6° | 180.0° |
| C08 | N02 | C01 | H013 | 1.6° | 90.0° |
| C08 | N02 | C01 | H012 | 118.4° | 30.0° |
| C08 | N02 | C01 | H011 | 121.7° | 150.0° |
| N02 | C08 | N07 | H071 | 179.7° | 180.0° |
| O09 | C08 | N07 | H071 | 0.2° | 0.0° |
| N10 | C11 | N12 | H111 | 180.0° | 179.7° |
| N12 | C11 | N10 | H101 | 179.7° | 180.0° |
| H111 | C11 | N10 | H101 | 0.3° | 0.3° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
