UYL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | sing | 1.47Å | 1.50Å | |
| C6 | C2 | sing | 1.52Å | 1.53Å | |
| C5 | C2 | sing | 1.51Å | 1.57Å | |
| C5 | N | doub | 1.29Å | 1.46Å | |
| C | C7 | sing | 1.53Å | 1.51Å | |
| C | C1 | sing | 1.53Å | 1.50Å | |
| N1 | C7 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.52Å | 1.51Å | |
| C2 | C3 | sing | 1.54Å | 1.52Å | |
| N | C4 | sing | 1.34Å | 1.36Å | |
| C4 | C3 | sing | 1.52Å | 1.50Å | |
| C4 | O | doub | 1.21Å | 1.19Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C6 | C2 | 111.4° | 109.6° |
| C6 | N1 | C7 | 113.4° | 111.2° |
| C6 | N1 | H1 | 108.5° | 111.0° |
| N1 | C6 | H8 | 109.0° | 109.4° |
| N1 | C6 | H9 | 109.0° | 109.4° |
| C6 | C2 | C5 | 106.2° | 110.8° |
| C6 | C2 | C1 | 111.5° | 110.8° |
| C6 | C2 | C3 | 111.2° | 110.4° |
| C2 | C6 | H8 | 109.0° | 109.4° |
| C2 | C6 | H9 | 109.0° | 109.5° |
| C2 | C5 | N | 105.5° | 109.7° |
| C5 | C2 | C1 | 111.5° | 110.7° |
| C5 | C2 | C3 | 104.7° | 103.7° |
| C2 | C5 | H7 | 127.2° | 125.2° |
| C5 | N | C4 | 113.2° | 115.4° |
| N | C5 | H7 | 127.3° | 125.1° |
| C7 | C | C1 | 108.0° | 109.2° |
| C | C7 | N1 | 111.4° | 109.6° |
| C | C7 | H3 | 109.0° | 109.4° |
| C | C7 | H4 | 109.0° | 109.4° |
| C7 | C | H12 | 109.9° | 109.5° |
| C7 | C | H13 | 109.8° | 109.5° |
| C | C1 | C2 | 110.6° | 109.2° |
| C | C1 | H5 | 109.2° | 109.5° |
| C | C1 | H6 | 109.2° | 109.6° |
| C1 | C | H12 | 109.8° | 109.6° |
| C1 | C | H13 | 109.8° | 109.5° |
| C7 | N1 | H1 | 108.5° | 111.0° |
| N1 | C7 | H3 | 109.0° | 109.5° |
| N1 | C7 | H4 | 109.0° | 109.5° |
| C1 | C2 | C3 | 111.4° | 110.3° |
| C2 | C1 | H5 | 109.2° | 109.5° |
| C2 | C1 | H6 | 109.2° | 109.6° |
| C2 | C3 | C4 | 107.0° | 102.5° |
| C2 | C3 | H10 | 110.1° | 110.8° |
| C2 | C3 | H11 | 110.1° | 110.9° |
| N | C4 | C3 | 109.6° | 108.7° |
| N | C4 | O | 124.4° | 125.6° |
| C3 | C4 | O | 125.9° | 125.7° |
| C4 | C3 | H10 | 110.1° | 110.8° |
| C4 | C3 | H11 | 110.1° | 110.8° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 110.7° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C2 | H8 | 120.3° | 120.0° |
| N1 | C6 | C2 | H9 | 120.3° | 120.0° |
| N1 | C6 | C2 | C5 | 164.7° | 65.6° |
| C6 | N1 | C7 | C | 4.6° | 62.2° |
| C6 | N1 | C7 | H1 | 120.6° | 124.0° |
| N1 | C6 | C2 | C1 | 43.0° | 57.6° |
| N1 | C6 | C2 | C3 | 82.0° | 179.9° |
| C6 | N1 | C7 | H3 | 124.8° | 177.8° |
| C6 | N1 | C7 | H4 | 115.7° | 57.9° |
| N1 | C6 | H8 | H9 | 119.1° | 119.9° |
| C6 | C2 | C5 | C1 | 121.7° | 123.3° |
| C6 | C2 | C5 | C3 | 117.8° | 118.4° |
| C6 | C2 | C5 | N | 119.8° | 118.4° |
| C6 | C2 | C1 | C | 15.5° | 56.2° |
| C2 | C6 | N1 | C7 | 54.6° | 60.7° |
| C6 | C2 | C1 | C3 | 124.9° | 122.5° |
| C6 | C2 | C3 | C4 | 115.8° | 118.7° |
| C2 | C6 | N1 | H1 | 175.2° | 63.3° |
| C6 | C2 | C1 | H5 | 135.7° | 63.7° |
| C6 | C2 | C1 | H6 | 104.6° | 176.2° |
| C6 | C2 | C5 | H7 | 60.2° | 61.6° |
| C2 | C6 | H8 | H9 | 119.1° | 120.0° |
| C6 | C2 | C3 | H10 | 124.6° | 0.4° |
| C6 | C2 | C3 | H11 | 3.8° | 123.0° |
| C2 | C5 | N | H7 | 180.0° | 180.0° |
| C5 | C2 | C1 | C | 103.0° | 67.1° |
| C5 | C2 | C1 | C3 | 116.6° | 114.2° |
| C2 | C5 | N | C4 | 1.9° | 0.0° |
| C5 | C2 | C3 | C4 | 1.5° | 0.0° |
| C5 | C2 | C1 | H5 | 17.2° | 173.0° |
| C5 | C2 | C1 | H6 | 136.8° | 52.9° |
| C5 | C2 | C6 | H8 | 75.0° | 174.3° |
| C5 | C2 | C6 | H9 | 44.4° | 54.4° |
| C5 | C2 | C3 | H10 | 121.1° | 118.3° |
| C5 | C2 | C3 | H11 | 118.1° | 118.3° |
| N | C5 | C2 | C1 | 118.5° | 118.3° |
| N | C5 | C2 | C3 | 2.0° | 0.0° |
| C5 | N | C4 | C3 | 1.0° | 0.0° |
| C5 | N | C4 | O | 176.8° | 179.9° |
| C7 | C | C1 | H12 | 119.8° | 120.0° |
| C7 | C | C1 | H13 | 119.7° | 120.0° |
| C | C7 | N1 | H3 | 120.3° | 120.0° |
| C | C7 | N1 | H4 | 120.3° | 120.0° |
| C7 | C | C1 | C2 | 65.7° | 56.7° |
| C | C7 | N1 | H1 | 125.2° | 61.9° |
| C | C7 | H3 | H4 | 119.1° | 119.9° |
| C7 | C | C1 | H5 | 174.2° | 63.2° |
| C7 | C | C1 | H6 | 54.5° | 176.7° |
| C7 | C | H12 | H13 | 120.7° | 120.1° |
| C1 | C | C7 | N1 | 54.7° | 59.6° |
| C | C1 | C2 | H5 | 120.2° | 119.9° |
| C | C1 | C2 | H6 | 120.2° | 120.0° |
| C | C1 | C2 | C3 | 140.4° | 178.7° |
| C1 | C | C7 | H3 | 65.5° | 179.7° |
| C1 | C | C7 | H4 | 175.0° | 60.4° |
| C | C1 | H5 | H6 | 119.5° | 120.1° |
| C1 | C | H12 | H13 | 120.7° | 120.1° |
| N1 | C7 | H3 | H4 | 119.1° | 120.0° |
| C7 | N1 | C6 | H8 | 174.9° | 59.3° |
| C7 | N1 | C6 | H9 | 65.7° | 179.3° |
| N1 | C7 | C | H12 | 65.1° | 60.3° |
| N1 | C7 | C | H13 | 174.5° | 179.6° |
| C1 | C2 | C3 | C4 | 119.1° | 118.6° |
| C2 | C1 | H5 | H6 | 119.5° | 120.1° |
| C1 | C2 | C5 | H7 | 61.5° | 61.7° |
| C1 | C2 | C6 | H8 | 163.3° | 62.4° |
| C1 | C2 | C6 | H9 | 77.3° | 177.7° |
| C1 | C2 | C3 | H10 | 0.5° | 123.1° |
| C1 | C2 | C3 | H11 | 121.3° | 0.3° |
| C2 | C1 | C | H12 | 54.1° | 63.3° |
| C2 | C1 | C | H13 | 174.6° | 176.6° |
| C2 | C3 | C4 | N | 0.4° | 0.0° |
| C2 | C3 | C4 | H10 | 119.6° | 118.3° |
| C2 | C3 | C4 | H11 | 119.6° | 118.4° |
| C2 | C3 | C4 | O | 178.2° | 180.0° |
| C3 | C2 | C1 | H5 | 99.4° | 58.8° |
| C3 | C2 | C1 | H6 | 20.3° | 61.3° |
| C3 | C2 | C5 | H7 | 178.0° | 180.0° |
| C3 | C2 | C6 | H8 | 38.3° | 60.1° |
| C3 | C2 | C6 | H9 | 157.8° | 59.9° |
| C2 | C3 | H10 | H11 | 121.1° | 123.5° |
| N | C4 | C3 | O | 177.8° | 179.9° |
| C4 | N | C5 | H7 | 178.1° | 180.0° |
| N | C4 | C3 | H10 | 120.0° | 118.3° |
| N | C4 | C3 | H11 | 119.2° | 118.4° |
| C4 | C3 | H10 | H11 | 121.1° | 123.3° |
| O | C4 | C3 | H10 | 62.2° | 61.6° |
| O | C4 | C3 | H11 | 58.6° | 61.7° |
| H1 | N1 | C7 | H3 | 114.6° | 58.2° |
| H1 | N1 | C7 | H4 | 4.9° | 178.1° |
| H1 | N1 | C6 | H8 | 64.6° | 176.7° |
| H1 | N1 | C6 | H9 | 54.9° | 56.7° |
| H3 | C7 | C | H12 | 174.7° | 59.7° |
| H3 | C7 | C | H13 | 54.2° | 60.3° |
| H4 | C7 | C | H12 | 55.2° | 179.6° |
| H4 | C7 | C | H13 | 65.2° | 59.5° |
| H5 | C1 | C | H12 | 66.0° | 176.8° |
| H5 | C1 | C | H13 | 54.4° | 56.7° |
| H6 | C1 | C | H12 | 174.3° | 56.7° |
| H6 | C1 | C | H13 | 65.2° | 63.4° |
