A1I2U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.44Å | |
| N02 | C03 | sing | 1.35Å | 1.43Å | |
| C03 | O04 | doub | 1.21Å | 1.17Å | |
| C03 | C05 | sing | 1.51Å | 1.52Å | |
| N10 | C05 | sing | 1.47Å | 1.47Å | |
| N10 | C09 | sing | 1.47Å | 1.48Å | |
| C05 | C06 | sing | 1.53Å | 1.50Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.53Å | 1.46Å | |
| C08 | C07 | sing | 1.53Å | 1.47Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| N02 | H4 | sing | 0.97Å | 1.00Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| N10 | H14 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C03 | 122.4° | 120.0° |
| N02 | C01 | H1 | 109.5° | 109.4° |
| N02 | C01 | H2 | 109.5° | 109.4° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C01 | N02 | H4 | 118.8° | 120.0° |
| N02 | C03 | O04 | 120.4° | 120.0° |
| N02 | C03 | C05 | 120.3° | 120.0° |
| C03 | N02 | H4 | 118.8° | 120.0° |
| O04 | C03 | C05 | 119.3° | 120.0° |
| C03 | C05 | N10 | 112.6° | 109.5° |
| C03 | C05 | C06 | 107.9° | 109.4° |
| C03 | C05 | H5 | 108.7° | 109.5° |
| C05 | N10 | C09 | 114.3° | 111.2° |
| N10 | C05 | C06 | 109.5° | 109.5° |
| N10 | C05 | H5 | 109.2° | 109.5° |
| C05 | N10 | H14 | 108.3° | 111.0° |
| N10 | C09 | C08 | 117.6° | 109.5° |
| N10 | C09 | H12 | 107.4° | 109.5° |
| N10 | C09 | H13 | 107.4° | 109.4° |
| C09 | N10 | H14 | 108.2° | 111.0° |
| C05 | C06 | C07 | 109.4° | 109.3° |
| C06 | C05 | H5 | 108.8° | 109.4° |
| C05 | C06 | H6 | 109.5° | 109.5° |
| C05 | C06 | H7 | 109.5° | 109.5° |
| C09 | C08 | C07 | 113.2° | 109.3° |
| C09 | C08 | H10 | 108.5° | 109.5° |
| C09 | C08 | H11 | 108.5° | 109.5° |
| C08 | C09 | H12 | 107.4° | 109.5° |
| C08 | C09 | H13 | 107.4° | 109.5° |
| C06 | C07 | C08 | 109.7° | 109.1° |
| C07 | C06 | H6 | 109.5° | 109.5° |
| C07 | C06 | H7 | 109.5° | 109.5° |
| C06 | C07 | H8 | 109.4° | 109.5° |
| C06 | C07 | H9 | 109.4° | 109.5° |
| C08 | C07 | H8 | 109.4° | 109.5° |
| C08 | C07 | H9 | 109.4° | 109.6° |
| C07 | C08 | H10 | 108.5° | 109.5° |
| C07 | C08 | H11 | 108.5° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H6 | C06 | H7 | 109.5° | 109.5° |
| H8 | C07 | H9 | 109.5° | 109.6° |
| H10 | C08 | H11 | 109.5° | 109.5° |
| H12 | C09 | H13 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C03 | H4 | 180.0° | 180.0° |
| C01 | N02 | C03 | O04 | 0.4° | 0.0° |
| C01 | N02 | C03 | C05 | 179.9° | 180.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| N02 | C03 | O04 | C05 | 179.5° | 180.0° |
| N02 | C03 | C05 | N10 | 90.6° | 160.0° |
| N02 | C03 | C05 | C06 | 148.4° | 80.0° |
| C03 | N02 | C01 | H1 | 180.0° | 60.0° |
| C03 | N02 | C01 | H2 | 60.0° | 180.0° |
| C03 | N02 | C01 | H3 | 60.0° | 60.0° |
| N02 | C03 | C05 | H5 | 30.6° | 39.9° |
| O04 | C03 | C05 | N10 | 88.9° | 20.0° |
| O04 | C03 | C05 | C06 | 32.1° | 100.0° |
| O04 | C03 | N02 | H4 | 179.6° | 180.0° |
| O04 | C03 | C05 | H5 | 149.9° | 140.0° |
| C03 | C05 | N10 | C06 | 120.0° | 120.0° |
| C03 | C05 | N10 | H5 | 120.9° | 120.0° |
| C03 | C05 | N10 | C09 | 167.4° | 178.3° |
| C03 | C05 | C06 | H5 | 117.7° | 120.0° |
| C03 | C05 | C06 | C07 | 171.7° | 179.2° |
| C05 | C03 | N02 | H4 | 0.1° | 0.0° |
| C03 | C05 | C06 | H6 | 68.2° | 59.3° |
| C03 | C05 | C06 | H7 | 51.7° | 60.9° |
| C03 | C05 | N10 | H14 | 71.9° | 54.1° |
| C05 | N10 | C09 | H14 | 120.7° | 124.1° |
| N10 | C05 | C06 | H5 | 119.3° | 120.0° |
| C05 | N10 | C09 | C08 | 33.0° | 61.8° |
| N10 | C05 | C06 | C07 | 65.4° | 59.2° |
| N10 | C05 | C06 | H6 | 54.7° | 60.8° |
| N10 | C05 | C06 | H7 | 174.6° | 179.1° |
| C05 | N10 | C09 | H12 | 88.2° | 178.2° |
| C05 | N10 | C09 | H13 | 154.2° | 58.3° |
| C09 | N10 | C05 | C06 | 47.4° | 61.7° |
| N10 | C09 | C08 | H12 | 121.2° | 120.0° |
| N10 | C09 | C08 | H13 | 121.2° | 120.0° |
| N10 | C09 | C08 | C07 | 33.5° | 59.2° |
| C09 | N10 | C05 | H5 | 71.7° | 58.2° |
| N10 | C09 | C08 | H10 | 154.0° | 60.8° |
| N10 | C09 | C08 | H11 | 87.1° | 179.1° |
| N10 | C09 | H12 | H13 | 116.3° | 119.9° |
| C05 | C06 | C07 | H6 | 120.0° | 120.0° |
| C05 | C06 | C07 | H7 | 120.0° | 120.0° |
| C05 | C06 | C07 | C08 | 66.5° | 57.7° |
| C05 | C06 | H6 | H7 | 120.0° | 120.1° |
| C05 | C06 | C07 | H8 | 173.4° | 177.5° |
| C05 | C06 | C07 | H9 | 53.5° | 62.3° |
| C06 | C05 | N10 | H14 | 168.1° | 174.1° |
| C09 | C08 | C07 | C06 | 49.4° | 57.7° |
| C09 | C08 | C07 | H10 | 120.6° | 120.0° |
| C09 | C08 | C07 | H11 | 120.6° | 119.9° |
| C09 | C08 | C07 | H8 | 169.4° | 177.5° |
| C09 | C08 | C07 | H9 | 70.7° | 62.2° |
| C09 | C08 | H10 | H11 | 118.3° | 120.1° |
| C08 | C09 | H12 | H13 | 116.3° | 120.0° |
| C08 | C09 | N10 | H14 | 153.7° | 174.1° |
| C06 | C07 | C08 | H8 | 120.0° | 119.8° |
| C06 | C07 | C08 | H9 | 120.0° | 119.9° |
| C07 | C06 | C05 | H5 | 54.0° | 60.8° |
| C07 | C06 | H6 | H7 | 120.0° | 120.1° |
| C06 | C07 | H8 | H9 | 119.9° | 120.1° |
| C06 | C07 | C08 | H10 | 170.0° | 62.3° |
| C06 | C07 | C08 | H11 | 71.2° | 177.6° |
| C08 | C07 | C06 | H6 | 53.5° | 62.3° |
| C08 | C07 | C06 | H7 | 173.5° | 177.6° |
| C08 | C07 | H8 | H9 | 119.9° | 120.3° |
| C07 | C08 | H10 | H11 | 118.3° | 120.0° |
| C07 | C08 | C09 | H12 | 87.7° | 179.2° |
| C07 | C08 | C09 | H13 | 154.6° | 60.8° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | N02 | H4 | 0.0° | 120.0° |
| H2 | C01 | N02 | H4 | 120.0° | 0.0° |
| H3 | C01 | N02 | H4 | 120.0° | 120.0° |
| H5 | C05 | C06 | H6 | 174.0° | 179.2° |
| H5 | C05 | C06 | H7 | 66.0° | 59.1° |
| H5 | C05 | N10 | H14 | 49.0° | 65.9° |
| H6 | C06 | C07 | H8 | 66.6° | 57.6° |
| H6 | C06 | C07 | H9 | 173.5° | 177.8° |
| H7 | C06 | C07 | H8 | 53.5° | 62.5° |
| H7 | C06 | C07 | H9 | 66.5° | 57.7° |
| H8 | C07 | C08 | H10 | 70.0° | 57.5° |
| H8 | C07 | C08 | H11 | 48.8° | 62.6° |
| H9 | C07 | C08 | H10 | 49.9° | 177.8° |
| H9 | C07 | C08 | H11 | 168.8° | 57.7° |
| H10 | C08 | C09 | H12 | 32.8° | 59.2° |
| H10 | C08 | C09 | H13 | 84.8° | 179.2° |
| H11 | C08 | C09 | H12 | 151.7° | 60.9° |
| H11 | C08 | C09 | H13 | 34.1° | 59.1° |
| H12 | C09 | N10 | H14 | 32.5° | 54.1° |
| H13 | C09 | N10 | H14 | 85.1° | 65.8° |
