YDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| N03 | C02 | doub | 1.30Å | 1.32Å | Aromatic |
| O04 | N03 | sing | 1.21Å | 1.35Å | Aromatic |
| C05 | O04 | sing | 1.34Å | 1.31Å | Aromatic |
| C07 | N06 | sing | 1.35Å | 1.46Å | |
| O08 | C07 | doub | 1.21Å | 1.20Å | |
| C09 | C07 | sing | 1.51Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.54Å | 1.38Å | |
| C12 | C11 | sing | 1.55Å | 1.59Å | |
| C13 | C12 | sing | 1.55Å | 1.60Å | |
| C14 | C13 | sing | 1.54Å | 1.37Å | |
| N06 | C05 | sing | 1.38Å | 1.44Å | |
| N15 | C05 | doub | 1.32Å | 1.36Å | Aromatic |
| C02 | N15 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | C14 | sing | 1.54Å | 1.67Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 126.1° | 126.2° |
| C01 | C02 | N15 | 125.9° | 126.2° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | N03 | O04 | 108.6° | 110.4° |
| N03 | C02 | N15 | 107.9° | 107.6° |
| N03 | O04 | C05 | 108.1° | 109.8° |
| O04 | C05 | N06 | 125.1° | 126.7° |
| O04 | C05 | N15 | 109.3° | 106.7° |
| N06 | C07 | O08 | 122.8° | 120.0° |
| N06 | C07 | C09 | 116.0° | 120.0° |
| C07 | N06 | C05 | 121.6° | 120.0° |
| C07 | N06 | H061 | 119.2° | 120.0° |
| O08 | C07 | C09 | 121.2° | 120.0° |
| C07 | C09 | C10 | 112.0° | 109.4° |
| C07 | C09 | H092 | 108.8° | 109.5° |
| C07 | C09 | H091 | 108.8° | 109.5° |
| C09 | C10 | C11 | 110.2° | 110.1° |
| C09 | C10 | C14 | 111.3° | 110.0° |
| C09 | C10 | H101 | 109.2° | 110.0° |
| C10 | C09 | H092 | 108.8° | 109.5° |
| C10 | C09 | H091 | 108.9° | 109.5° |
| C10 | C11 | C12 | 104.4° | 104.2° |
| C11 | C10 | C14 | 106.9° | 106.6° |
| C11 | C10 | H101 | 111.5° | 110.1° |
| C10 | C11 | H111 | 110.7° | 110.5° |
| C10 | C11 | H112 | 110.7° | 110.5° |
| C11 | C12 | C13 | 105.2° | 102.8° |
| C12 | C11 | H111 | 110.7° | 110.5° |
| C12 | C11 | H112 | 110.7° | 110.6° |
| C11 | C12 | H121 | 110.5° | 110.7° |
| C11 | C12 | H122 | 110.5° | 110.7° |
| C12 | C13 | C14 | 107.8° | 104.2° |
| C12 | C13 | H131 | 109.9° | 110.5° |
| C12 | C13 | H132 | 109.9° | 110.5° |
| C13 | C12 | H121 | 110.6° | 110.8° |
| C13 | C12 | H122 | 110.5° | 110.8° |
| C13 | C14 | C10 | 106.2° | 106.6° |
| C14 | C13 | H131 | 109.9° | 110.5° |
| C14 | C13 | H132 | 109.9° | 110.6° |
| C13 | C14 | H142 | 110.3° | 110.0° |
| C13 | C14 | H141 | 110.3° | 110.0° |
| N06 | C05 | N15 | 125.7° | 126.6° |
| C05 | N06 | H061 | 119.2° | 120.0° |
| C05 | N15 | C02 | 106.1° | 105.5° |
| C14 | C10 | H101 | 107.7° | 110.0° |
| C10 | C14 | H142 | 110.3° | 110.1° |
| C10 | C14 | H141 | 110.3° | 110.0° |
| H131 | C13 | H132 | 109.5° | 110.4° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.4° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 110.4° |
| H121 | C12 | H122 | 109.5° | 110.8° |
| H142 | C14 | H141 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | N15 | 179.5° | 179.7° |
| C01 | C02 | N03 | O04 | 179.1° | 180.0° |
| C01 | C02 | N15 | C05 | 179.2° | 180.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | N03 | O04 | C05 | 0.2° | 0.1° |
| N03 | C02 | N15 | C05 | 0.3° | 0.3° |
| N03 | C02 | C01 | H011 | 0.0° | 89.7° |
| N03 | C02 | C01 | H013 | 120.0° | 30.3° |
| N03 | C02 | C01 | H012 | 120.0° | 150.3° |
| N03 | O04 | C05 | N06 | 178.7° | 180.0° |
| N03 | O04 | C05 | N15 | 0.0° | 0.0° |
| O04 | N03 | C02 | N15 | 0.3° | 0.2° |
| O04 | C05 | N06 | C07 | 3.3° | 0.0° |
| O04 | C05 | N06 | N15 | 178.6° | 180.0° |
| O04 | C05 | N15 | C02 | 0.2° | 0.2° |
| O04 | C05 | N06 | H061 | 176.8° | 179.9° |
| N06 | C07 | O08 | C09 | 178.7° | 180.0° |
| N06 | C07 | C09 | C10 | 102.0° | 180.0° |
| C07 | N06 | C05 | H061 | 180.0° | 180.0° |
| C07 | N06 | C05 | N15 | 178.2° | 180.0° |
| N06 | C07 | C09 | H092 | 137.7° | 60.0° |
| N06 | C07 | C09 | H091 | 18.4° | 60.0° |
| O08 | C07 | C09 | C10 | 76.8° | 0.0° |
| O08 | C07 | N06 | C05 | 1.4° | 0.0° |
| O08 | C07 | C09 | H092 | 43.6° | 119.9° |
| O08 | C07 | C09 | H091 | 162.9° | 120.0° |
| O08 | C07 | N06 | H061 | 178.6° | 180.0° |
| C07 | C09 | C10 | H092 | 120.4° | 120.0° |
| C07 | C09 | C10 | H091 | 120.4° | 120.0° |
| C07 | C09 | C10 | C11 | 54.0° | 67.8° |
| C09 | C07 | N06 | C05 | 179.9° | 180.0° |
| C07 | C09 | C10 | C14 | 172.5° | 175.0° |
| C07 | C09 | C10 | H101 | 68.8° | 53.6° |
| C07 | C09 | H092 | H091 | 118.9° | 120.0° |
| C09 | C07 | N06 | H061 | 0.1° | 0.0° |
| C09 | C10 | C11 | C14 | 121.1° | 119.3° |
| C09 | C10 | C11 | H101 | 121.5° | 121.4° |
| C09 | C10 | C11 | C12 | 151.6° | 142.9° |
| C09 | C10 | C14 | C13 | 149.8° | 119.3° |
| C09 | C10 | C14 | H101 | 119.7° | 121.3° |
| C10 | C09 | H092 | H091 | 118.9° | 120.1° |
| C09 | C10 | C11 | H111 | 32.4° | 24.2° |
| C09 | C10 | C11 | H112 | 89.3° | 98.3° |
| C09 | C10 | C14 | H142 | 30.3° | 121.5° |
| C09 | C10 | C14 | H141 | 90.7° | 0.1° |
| C10 | C11 | C12 | H111 | 119.2° | 118.7° |
| C10 | C11 | C12 | H112 | 119.2° | 118.7° |
| C10 | C11 | C12 | C13 | 23.1° | 37.9° |
| C11 | C10 | C14 | C13 | 29.4° | 0.0° |
| C11 | C10 | C14 | H101 | 119.9° | 119.4° |
| C11 | C10 | C09 | H092 | 174.4° | 52.1° |
| C11 | C10 | C09 | H091 | 66.3° | 172.2° |
| C10 | C11 | H111 | H112 | 122.4° | 122.5° |
| C10 | C11 | C12 | H121 | 142.4° | 80.4° |
| C10 | C11 | C12 | H122 | 96.2° | 156.3° |
| C11 | C10 | C14 | H142 | 90.1° | 119.2° |
| C11 | C10 | C14 | H141 | 148.8° | 119.3° |
| C11 | C12 | C13 | H121 | 119.3° | 118.3° |
| C11 | C12 | C13 | H122 | 119.3° | 118.3° |
| C11 | C12 | C13 | C14 | 4.3° | 38.0° |
| C12 | C11 | C10 | C14 | 30.5° | 23.6° |
| C12 | C11 | C10 | H101 | 86.9° | 95.7° |
| C11 | C12 | C13 | H131 | 115.4° | 80.8° |
| C11 | C12 | C13 | H132 | 124.1° | 156.8° |
| C12 | C11 | H111 | H112 | 122.3° | 122.7° |
| C11 | C12 | H121 | H122 | 122.0° | 123.2° |
| C12 | C13 | C14 | H131 | 119.7° | 118.7° |
| C12 | C13 | C14 | H132 | 119.7° | 118.7° |
| C12 | C13 | C14 | C10 | 12.9° | 23.6° |
| C12 | C13 | H131 | H132 | 120.7° | 122.5° |
| C13 | C12 | C11 | H111 | 96.1° | 80.7° |
| C13 | C12 | C11 | H112 | 142.3° | 156.7° |
| C13 | C12 | H121 | H122 | 122.0° | 123.4° |
| C12 | C13 | C14 | H142 | 106.6° | 95.7° |
| C12 | C13 | C14 | H141 | 132.4° | 142.9° |
| C13 | C14 | C10 | H142 | 119.5° | 119.3° |
| C13 | C14 | C10 | H141 | 119.5° | 119.2° |
| C13 | C14 | C10 | H101 | 90.6° | 119.4° |
| C14 | C13 | H131 | H132 | 120.8° | 122.7° |
| C14 | C13 | C12 | H121 | 123.6° | 80.4° |
| C14 | C13 | C12 | H122 | 115.0° | 156.2° |
| C13 | C14 | H142 | H141 | 121.5° | 121.4° |
| N06 | C05 | N15 | C02 | 178.9° | 179.8° |
| N15 | C05 | N06 | H061 | 1.8° | 0.0° |
| N15 | C02 | C01 | H011 | 179.4° | 90.0° |
| N15 | C02 | C01 | H013 | 59.4° | 150.0° |
| N15 | C02 | C01 | H012 | 60.6° | 30.0° |
| C10 | C14 | C13 | H131 | 132.6° | 95.0° |
| C10 | C14 | C13 | H132 | 106.8° | 142.4° |
| C14 | C10 | C09 | H092 | 67.2° | 65.1° |
| C14 | C10 | C09 | H091 | 52.1° | 55.0° |
| C14 | C10 | C11 | H111 | 88.7° | 95.1° |
| C14 | C10 | C11 | H112 | 149.6° | 142.4° |
| C10 | C14 | H142 | H141 | 121.5° | 121.5° |
| H101 | C10 | C09 | H092 | 51.6° | 173.6° |
| H101 | C10 | C09 | H091 | 170.8° | 66.3° |
| H101 | C10 | C11 | H111 | 153.9° | 145.6° |
| H101 | C10 | C11 | H112 | 32.2° | 23.1° |
| H101 | C10 | C14 | H142 | 150.0° | 0.1° |
| H101 | C10 | C14 | H141 | 28.9° | 121.4° |
| H131 | C13 | C12 | H121 | 3.9° | 160.9° |
| H131 | C13 | C12 | H122 | 125.3° | 37.5° |
| H131 | C13 | C14 | H142 | 13.1° | 145.7° |
| H131 | C13 | C14 | H141 | 107.9° | 24.2° |
| H132 | C13 | C12 | H121 | 116.6° | 38.5° |
| H132 | C13 | C12 | H122 | 4.8° | 85.0° |
| H132 | C13 | C14 | H142 | 133.7° | 23.1° |
| H132 | C13 | C14 | H141 | 12.7° | 98.4° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H111 | C11 | C12 | H121 | 23.2° | 160.9° |
| H111 | C11 | C12 | H122 | 144.5° | 37.6° |
| H112 | C11 | C12 | H121 | 98.4° | 38.3° |
| H112 | C11 | C12 | H122 | 23.0° | 85.0° |
