A1I3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| O | C1 | doub | 1.21Å | 1.22Å | |
| C1 | N | sing | 1.35Å | 1.35Å | |
| N | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| N | C6 | sing | 1.47Å | 1.46Å | |
| C4 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | C7 | sing | 1.35Å | 1.32Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 121.3° | 120.0° |
| C | C1 | N | 118.0° | 120.1° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.4° | 109.4° |
| C1 | C | H | 109.5° | 109.5° |
| O | C1 | N | 120.7° | 120.0° |
| C1 | N | C2 | 124.0° | 120.6° |
| C1 | N | C6 | 124.1° | 120.6° |
| N | C2 | C3 | 110.4° | 108.8° |
| C2 | N | C6 | 111.8° | 118.8° |
| N | C2 | H3 | 109.2° | 109.6° |
| N | C2 | H4 | 109.2° | 109.5° |
| C2 | C3 | C4 | 110.3° | 109.3° |
| C3 | C2 | H3 | 109.2° | 109.6° |
| C3 | C2 | H4 | 109.3° | 109.6° |
| C2 | C3 | H5 | 109.3° | 109.5° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C3 | C4 | C5 | 110.2° | 109.5° |
| C3 | C4 | C7 | 110.4° | 109.4° |
| C3 | C4 | H7 | 108.5° | 109.4° |
| C4 | C3 | H5 | 109.3° | 109.5° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C5 | C6 | 110.8° | 109.3° |
| C5 | C4 | C7 | 110.4° | 109.4° |
| C5 | C4 | H7 | 108.5° | 109.5° |
| C4 | C5 | H8 | 109.2° | 109.5° |
| C4 | C5 | H9 | 109.1° | 109.5° |
| C5 | C6 | N | 110.3° | 108.8° |
| C6 | C5 | H8 | 109.1° | 109.5° |
| C6 | C5 | H9 | 109.1° | 109.5° |
| C5 | C6 | H10 | 109.3° | 109.6° |
| C5 | C6 | H11 | 109.3° | 109.6° |
| N | C6 | H10 | 109.3° | 109.6° |
| N | C6 | H11 | 109.3° | 109.7° |
| C4 | C7 | O1 | 120.8° | 120.0° |
| C4 | C7 | N1 | 116.2° | 120.0° |
| C7 | C4 | H7 | 108.7° | 109.5° |
| O1 | C7 | N1 | 122.9° | 120.0° |
| C7 | N1 | H12 | 120.0° | 120.0° |
| C7 | N1 | H13 | 120.0° | 120.0° |
| H12 | N1 | H13 | 120.0° | 120.0° |
| H8 | C5 | H9 | 109.5° | 109.6° |
| H10 | C6 | H11 | 109.5° | 109.6° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.8° |
| H5 | C3 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 179.2° | 180.0° |
| C | C1 | N | C2 | 22.1° | 180.0° |
| C | C1 | N | C6 | 160.7° | 0.0° |
| C1 | C | H2 | H1 | 120.0° | 119.9° |
| C1 | C | H2 | H | 120.0° | 120.1° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| O | C1 | N | C2 | 157.1° | 0.0° |
| O | C1 | N | C6 | 20.1° | 180.0° |
| O | C1 | C | H2 | 0.0° | 90.1° |
| O | C1 | C | H1 | 120.0° | 150.0° |
| O | C1 | C | H | 120.0° | 30.0° |
| C1 | N | C2 | C6 | 177.6° | 180.0° |
| C1 | N | C2 | C3 | 116.7° | 126.4° |
| C1 | N | C6 | C5 | 117.2° | 126.4° |
| C1 | N | C6 | H10 | 2.9° | 6.6° |
| C1 | N | C6 | H11 | 122.7° | 113.8° |
| N | C1 | C | H2 | 179.2° | 90.0° |
| N | C1 | C | H1 | 60.8° | 30.0° |
| N | C1 | C | H | 59.2° | 149.9° |
| C1 | N | C2 | H3 | 3.4° | 6.7° |
| C1 | N | C2 | H4 | 123.2° | 113.8° |
| N | C2 | C3 | H3 | 120.1° | 119.8° |
| N | C2 | C3 | H4 | 120.1° | 119.7° |
| N | C2 | C3 | C4 | 57.0° | 54.6° |
| C2 | N | C6 | C5 | 60.4° | 53.6° |
| C2 | N | C6 | H10 | 179.5° | 173.4° |
| C2 | N | C6 | H11 | 59.7° | 66.2° |
| N | C2 | H3 | H4 | 119.6° | 120.3° |
| N | C2 | C3 | H5 | 63.1° | 174.6° |
| N | C2 | C3 | H6 | 177.1° | 65.3° |
| C2 | C3 | C4 | H5 | 120.1° | 120.0° |
| C2 | C3 | C4 | H6 | 120.1° | 119.9° |
| C2 | C3 | C4 | C5 | 53.7° | 61.4° |
| C3 | C2 | N | C6 | 60.9° | 53.6° |
| C2 | C3 | C4 | C7 | 175.9° | 178.6° |
| C2 | C3 | C4 | H7 | 65.0° | 58.7° |
| C3 | C2 | H3 | H4 | 119.6° | 120.4° |
| C2 | C3 | H5 | H6 | 119.6° | 120.1° |
| C3 | C4 | C5 | C7 | 122.2° | 120.0° |
| C3 | C4 | C5 | H7 | 118.7° | 120.0° |
| C3 | C4 | C5 | C6 | 53.6° | 61.4° |
| C3 | C4 | C7 | H7 | 119.0° | 119.9° |
| C3 | C4 | C7 | O1 | 87.9° | 120.0° |
| C3 | C4 | C7 | N1 | 92.0° | 60.0° |
| C3 | C4 | C5 | H8 | 66.6° | 58.5° |
| C3 | C4 | C5 | H9 | 173.8° | 178.7° |
| C4 | C3 | C2 | H3 | 177.2° | 174.4° |
| C4 | C3 | C2 | H4 | 63.1° | 65.1° |
| C4 | C3 | H5 | H6 | 119.6° | 120.1° |
| C4 | C5 | C6 | H8 | 120.2° | 119.9° |
| C4 | C5 | C6 | H9 | 120.2° | 119.9° |
| C4 | C5 | C6 | N | 56.4° | 54.6° |
| C5 | C4 | C7 | H7 | 118.9° | 120.0° |
| C5 | C4 | C7 | O1 | 34.2° | 0.0° |
| C5 | C4 | C7 | N1 | 145.9° | 180.0° |
| C4 | C5 | H8 | H9 | 119.4° | 120.1° |
| C4 | C5 | C6 | H10 | 176.5° | 174.4° |
| C4 | C5 | C6 | H11 | 63.8° | 65.3° |
| C5 | C4 | C3 | H5 | 66.4° | 178.6° |
| C5 | C4 | C3 | H6 | 173.8° | 58.5° |
| C5 | C6 | N | H10 | 120.1° | 119.8° |
| C5 | C6 | N | H11 | 120.1° | 119.8° |
| C6 | C5 | C4 | C7 | 175.8° | 178.7° |
| C6 | C5 | C4 | H7 | 65.2° | 58.7° |
| C6 | C5 | H8 | H9 | 119.4° | 120.1° |
| C5 | C6 | H10 | H11 | 119.6° | 120.2° |
| N | C6 | C5 | H8 | 63.9° | 65.3° |
| N | C6 | C5 | H9 | 176.6° | 174.6° |
| N | C6 | H10 | H11 | 119.7° | 120.4° |
| C6 | N | C2 | H3 | 179.0° | 173.3° |
| C6 | N | C2 | H4 | 59.2° | 66.2° |
| C4 | C7 | O1 | N1 | 180.0° | 180.0° |
| C4 | C7 | N1 | H12 | 179.9° | 0.0° |
| C4 | C7 | N1 | H13 | 0.0° | 179.7° |
| C7 | C4 | C5 | H8 | 55.6° | 61.5° |
| C7 | C4 | C5 | H9 | 64.0° | 58.7° |
| C7 | C4 | C3 | H5 | 55.8° | 58.6° |
| C7 | C4 | C3 | H6 | 64.0° | 61.4° |
| O1 | C7 | N1 | H12 | 0.0° | 180.0° |
| O1 | C7 | N1 | H13 | 180.0° | 0.3° |
| O1 | C7 | C4 | H7 | 153.1° | 120.0° |
| C7 | N1 | H12 | H13 | 180.0° | 179.7° |
| N1 | C7 | C4 | H7 | 26.9° | 60.0° |
| H7 | C4 | C5 | H8 | 174.6° | 178.5° |
| H7 | C4 | C5 | H9 | 55.0° | 61.3° |
| H7 | C4 | C3 | H5 | 174.9° | 61.3° |
| H7 | C4 | C3 | H6 | 55.1° | 178.6° |
| H8 | C5 | C6 | H10 | 56.3° | 54.5° |
| H8 | C5 | C6 | H11 | 176.0° | 174.8° |
| H9 | C5 | C6 | H10 | 63.3° | 65.6° |
| H9 | C5 | C6 | H11 | 56.5° | 54.6° |
| H2 | C | H1 | H | 120.0° | 120.1° |
| H3 | C2 | C3 | H5 | 57.1° | 65.7° |
| H3 | C2 | C3 | H6 | 62.7° | 54.4° |
| H4 | C2 | C3 | H5 | 176.8° | 54.9° |
| H4 | C2 | C3 | H6 | 57.0° | 174.9° |
