U0S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| N03 | C02 | sing | 1.32Å | 1.34Å | Aromatic |
| C04 | N03 | doub | 1.33Å | 1.33Å | Aromatic |
| C06 | N05 | sing | 1.49Å | 1.35Å | |
| C07 | C06 | sing | 1.55Å | 1.58Å | |
| C08 | C07 | sing | 1.53Å | 1.57Å | |
| C10 | C09 | sing | 1.54Å | 1.36Å | |
| O11 | C10 | sing | 1.44Å | 1.65Å | |
| C12 | O11 | sing | 1.45Å | 1.32Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C13 | C08 | sing | 1.53Å | 1.35Å | |
| N05 | C04 | sing | 1.39Å | 1.50Å | |
| C14 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| N15 | C14 | doub | 1.32Å | 1.33Å | Aromatic |
| C01 | N15 | sing | 1.32Å | 1.34Å | Aromatic |
| N05 | C13 | sing | 1.49Å | 1.65Å | |
| C08 | C12 | sing | 1.54Å | 1.61Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 119.9° | 120.1° |
| C02 | C01 | N15 | 120.6° | 120.2° |
| C02 | C01 | H011 | 119.7° | 119.9° |
| C01 | C02 | H021 | 120.1° | 120.0° |
| C02 | N03 | C04 | 119.3° | 119.9° |
| N03 | C02 | H021 | 120.0° | 120.0° |
| N03 | C04 | N05 | 119.6° | 120.1° |
| N03 | C04 | C14 | 121.0° | 119.8° |
| N05 | C06 | C07 | 106.2° | 104.6° |
| C06 | N05 | C04 | 125.5° | 111.0° |
| C06 | N05 | C13 | 108.6° | 104.5° |
| N05 | C06 | H061 | 110.3° | 110.4° |
| N05 | C06 | H062 | 110.3° | 110.4° |
| C06 | C07 | C08 | 102.9° | 104.5° |
| C07 | C06 | H061 | 110.3° | 110.4° |
| C07 | C06 | H062 | 110.3° | 110.5° |
| C06 | C07 | H072 | 111.1° | 110.4° |
| C06 | C07 | H071 | 111.1° | 110.5° |
| C07 | C08 | C09 | 111.9° | 111.8° |
| C07 | C08 | C13 | 104.6° | 106.5° |
| C07 | C08 | C12 | 111.7° | 111.7° |
| C08 | C07 | H072 | 111.1° | 110.4° |
| C08 | C07 | H071 | 111.1° | 110.5° |
| C09 | C10 | O11 | 106.4° | 107.3° |
| C10 | C09 | C08 | 103.0° | 103.8° |
| C09 | C10 | H102 | 110.2° | 109.8° |
| C09 | C10 | H101 | 110.2° | 109.9° |
| C10 | C09 | H091 | 111.1° | 110.5° |
| C10 | C09 | H092 | 111.0° | 110.6° |
| C10 | O11 | C12 | 107.9° | 107.2° |
| O11 | C10 | H102 | 110.2° | 109.9° |
| O11 | C10 | H101 | 110.2° | 110.0° |
| O11 | C12 | C08 | 104.4° | 103.4° |
| O11 | C12 | H122 | 110.7° | 110.7° |
| O11 | C12 | H121 | 110.7° | 110.7° |
| C09 | C08 | C13 | 113.2° | 111.7° |
| C09 | C08 | C12 | 102.6° | 103.6° |
| C08 | C09 | H091 | 111.0° | 110.6° |
| C08 | C09 | H092 | 111.1° | 110.6° |
| C08 | C13 | N05 | 104.8° | 104.3° |
| C13 | C08 | C12 | 113.1° | 111.6° |
| C08 | C13 | H131 | 110.6° | 110.5° |
| C08 | C13 | H132 | 110.7° | 110.5° |
| N05 | C04 | C14 | 119.4° | 120.1° |
| C04 | N05 | C13 | 125.3° | 111.0° |
| C04 | C14 | N15 | 119.4° | 119.9° |
| C04 | C14 | H141 | 120.3° | 120.0° |
| C14 | N15 | C01 | 119.9° | 120.1° |
| N15 | C14 | H141 | 120.3° | 120.1° |
| N15 | C01 | H011 | 119.7° | 119.9° |
| N05 | C13 | H131 | 110.6° | 110.5° |
| N05 | C13 | H132 | 110.6° | 110.6° |
| C08 | C12 | H122 | 110.7° | 110.6° |
| C08 | C12 | H121 | 110.7° | 110.6° |
| H102 | C10 | H101 | 109.5° | 109.9° |
| H131 | C13 | H132 | 109.5° | 110.4° |
| H061 | C06 | H062 | 109.5° | 110.4° |
| H072 | C07 | H071 | 109.5° | 110.3° |
| H091 | C09 | H092 | 109.5° | 110.6° |
| H122 | C12 | H121 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | H021 | 180.0° | 180.0° |
| C01 | C02 | N03 | C04 | 0.2° | 0.0° |
| C02 | C01 | N15 | C14 | 0.5° | 0.3° |
| C02 | C01 | N15 | H011 | 180.0° | 179.7° |
| C02 | N03 | C04 | N05 | 180.0° | 180.0° |
| C02 | N03 | C04 | C14 | 0.0° | 0.2° |
| N03 | C02 | C01 | N15 | 0.1° | 0.0° |
| N03 | C02 | C01 | H011 | 179.9° | 179.7° |
| N03 | C04 | N05 | C06 | 178.2° | 120.1° |
| N03 | C04 | N05 | C14 | 180.0° | 179.7° |
| N03 | C04 | C14 | N15 | 0.5° | 0.5° |
| N03 | C04 | N05 | C13 | 7.5° | 4.4° |
| C04 | N03 | C02 | H021 | 179.8° | 180.0° |
| N03 | C04 | C14 | H141 | 179.5° | 180.0° |
| N05 | C06 | C07 | H061 | 119.5° | 118.8° |
| N05 | C06 | C07 | H062 | 119.5° | 118.8° |
| N05 | C06 | C07 | C08 | 23.4° | 23.6° |
| C06 | N05 | C13 | C08 | 19.0° | 38.2° |
| C06 | N05 | C04 | C13 | 170.7° | 115.7° |
| C06 | N05 | C04 | C14 | 1.8° | 60.1° |
| C06 | N05 | C13 | H131 | 100.2° | 80.5° |
| C06 | N05 | C13 | H132 | 138.3° | 157.0° |
| N05 | C06 | H061 | H062 | 121.5° | 122.4° |
| N05 | C06 | C07 | H072 | 95.5° | 142.4° |
| N05 | C06 | C07 | H071 | 142.4° | 95.3° |
| C06 | C07 | C08 | H072 | 119.0° | 118.8° |
| C06 | C07 | C08 | H071 | 118.9° | 118.9° |
| C06 | C07 | C08 | C09 | 159.1° | 121.9° |
| C06 | C07 | C08 | C13 | 36.2° | 0.4° |
| C07 | C06 | N05 | C04 | 167.3° | 158.4° |
| C07 | C06 | N05 | C13 | 4.6° | 38.6° |
| C06 | C07 | C08 | C12 | 86.5° | 122.5° |
| C07 | C06 | H061 | H062 | 121.5° | 122.4° |
| C06 | C07 | H072 | H071 | 123.0° | 122.4° |
| C07 | C08 | C09 | C10 | 80.3° | 140.1° |
| C07 | C08 | C12 | O11 | 85.9° | 156.0° |
| C07 | C08 | C09 | C13 | 117.9° | 119.2° |
| C07 | C08 | C09 | C12 | 119.9° | 120.4° |
| C07 | C08 | C13 | C12 | 121.8° | 122.1° |
| C07 | C08 | C13 | N05 | 32.8° | 22.9° |
| C07 | C08 | C13 | H131 | 86.4° | 95.8° |
| C07 | C08 | C13 | H132 | 152.1° | 141.8° |
| C08 | C07 | C06 | H061 | 142.9° | 142.4° |
| C08 | C07 | C06 | H062 | 96.1° | 95.2° |
| C08 | C07 | H072 | H071 | 123.1° | 122.5° |
| C07 | C08 | C09 | H091 | 38.7° | 21.6° |
| C07 | C08 | C09 | H092 | 160.8° | 101.3° |
| C07 | C08 | C12 | H122 | 154.9° | 37.5° |
| C07 | C08 | C12 | H121 | 33.3° | 85.5° |
| C09 | C10 | O11 | H102 | 119.5° | 119.3° |
| C09 | C10 | O11 | H101 | 119.5° | 119.5° |
| C09 | C10 | O11 | C12 | 9.1° | 26.1° |
| C10 | C09 | C08 | H091 | 119.0° | 118.5° |
| C10 | C09 | C08 | H092 | 119.0° | 118.6° |
| C10 | C09 | C08 | C13 | 161.8° | 100.7° |
| C10 | C09 | C08 | C12 | 39.6° | 19.6° |
| C09 | C10 | H102 | H101 | 121.4° | 121.0° |
| C10 | C09 | H091 | H092 | 123.0° | 122.8° |
| O11 | C10 | C09 | C08 | 30.3° | 2.8° |
| C10 | O11 | C12 | C08 | 15.9° | 38.5° |
| O11 | C10 | H102 | H101 | 121.4° | 121.2° |
| O11 | C10 | C09 | H091 | 149.2° | 121.4° |
| O11 | C10 | C09 | H092 | 88.7° | 115.8° |
| C10 | O11 | C12 | H122 | 103.2° | 80.0° |
| C10 | O11 | C12 | H121 | 135.1° | 157.0° |
| O11 | C12 | C08 | C09 | 34.1° | 35.5° |
| O11 | C12 | C08 | C13 | 156.4° | 85.0° |
| O11 | C12 | C08 | H122 | 119.2° | 118.5° |
| O11 | C12 | C08 | H121 | 119.2° | 118.5° |
| C12 | O11 | C10 | H102 | 128.6° | 145.4° |
| C12 | O11 | C10 | H101 | 110.4° | 93.4° |
| O11 | C12 | H122 | H121 | 122.4° | 123.1° |
| C09 | C08 | C13 | C12 | 116.2° | 115.6° |
| C09 | C08 | C13 | N05 | 154.9° | 145.2° |
| C08 | C09 | C10 | H102 | 149.8° | 122.2° |
| C08 | C09 | C10 | H101 | 89.2° | 116.8° |
| C09 | C08 | C13 | H131 | 35.6° | 26.5° |
| C09 | C08 | C13 | H132 | 85.9° | 95.9° |
| C09 | C08 | C07 | H072 | 40.2° | 3.1° |
| C09 | C08 | C07 | H071 | 81.9° | 119.2° |
| C08 | C09 | H091 | H092 | 123.0° | 122.8° |
| C09 | C08 | C12 | H122 | 85.1° | 83.1° |
| C09 | C08 | C12 | H121 | 153.3° | 153.9° |
| C08 | C13 | N05 | C04 | 169.0° | 157.9° |
| C08 | C13 | N05 | H131 | 119.3° | 118.7° |
| C08 | C13 | N05 | H132 | 119.3° | 118.8° |
| C08 | C13 | H131 | H132 | 122.2° | 122.5° |
| C13 | C08 | C07 | H072 | 82.8° | 119.2° |
| C13 | C08 | C07 | H071 | 155.1° | 118.5° |
| C13 | C08 | C09 | H091 | 79.2° | 140.7° |
| C13 | C08 | C09 | H092 | 42.9° | 17.9° |
| C13 | C08 | C12 | H122 | 37.3° | 156.5° |
| C13 | C08 | C12 | H121 | 84.4° | 33.5° |
| N05 | C04 | C14 | N15 | 179.5° | 179.8° |
| C04 | N05 | C13 | H131 | 71.8° | 39.2° |
| C04 | N05 | C13 | H132 | 49.7° | 83.3° |
| C04 | N05 | C06 | H061 | 47.9° | 82.9° |
| C04 | N05 | C06 | H062 | 73.2° | 39.5° |
| N05 | C04 | C14 | H141 | 0.5° | 0.2° |
| C04 | C14 | N15 | H141 | 180.0° | 179.5° |
| C04 | C14 | N15 | C01 | 0.7° | 0.5° |
| C14 | C04 | N05 | C13 | 172.5° | 175.8° |
| C14 | N15 | C01 | H011 | 179.5° | 179.9° |
| N15 | C01 | C02 | H021 | 179.9° | 180.0° |
| C01 | N15 | C14 | H141 | 179.3° | 180.0° |
| N05 | C13 | C08 | C12 | 89.0° | 99.2° |
| N05 | C13 | H131 | H132 | 122.2° | 122.6° |
| C13 | N05 | C06 | H061 | 124.1° | 157.4° |
| C13 | N05 | C06 | H062 | 114.8° | 80.2° |
| C12 | C08 | C13 | H131 | 151.8° | 142.1° |
| C12 | C08 | C13 | H132 | 30.3° | 19.7° |
| C12 | C08 | C07 | H072 | 154.5° | 118.7° |
| C12 | C08 | C07 | H071 | 32.4° | 3.6° |
| C12 | C08 | C09 | H091 | 158.6° | 98.9° |
| C12 | C08 | C09 | H092 | 79.4° | 138.2° |
| C08 | C12 | H122 | H121 | 122.4° | 122.9° |
| H102 | C10 | C09 | H091 | 91.3° | 119.3° |
| H102 | C10 | C09 | H092 | 30.8° | 3.6° |
| H101 | C10 | C09 | H091 | 29.7° | 1.8° |
| H101 | C10 | C09 | H092 | 151.8° | 124.6° |
| H011 | C01 | C02 | H021 | 0.1° | 0.4° |
| H061 | C06 | C07 | H072 | 24.0° | 98.8° |
| H061 | C06 | C07 | H071 | 98.1° | 23.5° |
| H062 | C06 | C07 | H072 | 145.0° | 23.6° |
| H062 | C06 | C07 | H071 | 22.9° | 145.9° |
