UOI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | C03 | sing | 1.41Å | 1.38Å | Aromatic |
| C02 | N15 | doub | 1.30Å | 1.35Å | Aromatic |
| C03 | C04 | doub | 1.37Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.47Å | 1.50Å | |
| C04 | O14 | sing | 1.35Å | 1.35Å | Aromatic |
| C05 | N06 | sing | 1.35Å | 1.41Å | |
| C05 | O13 | doub | 1.22Å | 1.22Å | |
| N06 | C07 | sing | 1.39Å | 1.41Å | |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | N10 | doub | 1.32Å | 1.34Å | Aromatic |
| N10 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| O14 | N15 | sing | 1.21Å | 1.39Å | Aromatic |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| N06 | HN06 | sing | 0.97Å | 1.00Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 125.3° | 126.7° |
| C01 | C02 | N15 | 127.3° | 126.7° |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H01A | 109.5° | 109.5° |
| C02 | C01 | H01B | 109.5° | 109.5° |
| C03 | C02 | N15 | 107.4° | 106.6° |
| C02 | C03 | C04 | 107.2° | 103.9° |
| C02 | C03 | H03 | 126.4° | 128.1° |
| C02 | N15 | O14 | 109.7° | 112.0° |
| C03 | C04 | C05 | 121.5° | 127.0° |
| C03 | C04 | O14 | 108.9° | 106.1° |
| C04 | C03 | H03 | 126.4° | 128.1° |
| C05 | C04 | O14 | 129.6° | 126.9° |
| C04 | C05 | N06 | 110.3° | 120.0° |
| C04 | C05 | O13 | 124.7° | 119.9° |
| C04 | O14 | N15 | 106.8° | 111.5° |
| N06 | C05 | O13 | 125.0° | 120.0° |
| C05 | N06 | C07 | 131.4° | 120.0° |
| C05 | N06 | HN06 | 114.3° | 120.0° |
| N06 | C07 | C08 | 117.6° | 120.9° |
| N06 | C07 | C12 | 122.3° | 120.8° |
| C07 | N06 | HN06 | 114.3° | 120.0° |
| C08 | C07 | C12 | 119.8° | 118.3° |
| C07 | C08 | C09 | 119.1° | 119.1° |
| C07 | C08 | H08 | 120.4° | 120.5° |
| C07 | C12 | C11 | 118.9° | 119.0° |
| C07 | C12 | H12 | 120.5° | 120.5° |
| C08 | C09 | N10 | 120.4° | 120.8° |
| C09 | C08 | H08 | 120.4° | 120.5° |
| C08 | C09 | H09 | 119.8° | 119.6° |
| C09 | N10 | C11 | 121.6° | 121.9° |
| N10 | C09 | H09 | 119.8° | 119.6° |
| N10 | C11 | C12 | 120.0° | 120.8° |
| N10 | C11 | H11 | 120.0° | 119.6° |
| C12 | C11 | H11 | 120.0° | 119.6° |
| C11 | C12 | H12 | 120.6° | 120.4° |
| H01 | C01 | H01A | 109.5° | 109.5° |
| H01 | C01 | H01B | 109.5° | 109.4° |
| H01A | C01 | H01B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N15 | 179.9° | 179.7° |
| C01 | C02 | C03 | C04 | 179.6° | 179.9° |
| C01 | C02 | N15 | O14 | 178.7° | 179.9° |
| C02 | C01 | H01 | H01A | 120.0° | 120.1° |
| C02 | C01 | H01 | H01B | 120.0° | 120.0° |
| C02 | C01 | H01A | H01B | 120.0° | 120.1° |
| C01 | C02 | C03 | H03 | 0.4° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 179.4° | 180.0° |
| C02 | C03 | C04 | O14 | 0.6° | 0.0° |
| C03 | C02 | N15 | O14 | 1.3° | 0.4° |
| C03 | C02 | C01 | H01 | 179.9° | 90.0° |
| C03 | C02 | C01 | H01A | 59.9° | 150.0° |
| C03 | C02 | C01 | H01B | 60.1° | 30.0° |
| N15 | C02 | C03 | C04 | 0.5° | 0.2° |
| C02 | N15 | O14 | C04 | 1.7° | 0.5° |
| N15 | C02 | C01 | H01 | 0.0° | 90.4° |
| N15 | C02 | C01 | H01A | 120.0° | 29.6° |
| N15 | C02 | C01 | H01B | 120.0° | 149.7° |
| N15 | C02 | C03 | H03 | 179.6° | 179.7° |
| C03 | C04 | C05 | O14 | 178.5° | 179.9° |
| C03 | C04 | C05 | N06 | 11.7° | 180.0° |
| C03 | C04 | C05 | O13 | 167.9° | 0.1° |
| C03 | C04 | O14 | N15 | 1.4° | 0.3° |
| C04 | C05 | N06 | O13 | 179.5° | 179.9° |
| C04 | C05 | N06 | C07 | 176.9° | 174.8° |
| C05 | C04 | O14 | N15 | 180.0° | 179.8° |
| C05 | C04 | C03 | H03 | 0.6° | 0.1° |
| C04 | C05 | N06 | HN06 | 3.1° | 5.3° |
| O14 | C04 | C05 | N06 | 169.9° | 0.0° |
| O14 | C04 | C05 | O13 | 10.6° | 180.0° |
| O14 | C04 | C03 | H03 | 179.4° | 180.0° |
| C05 | N06 | C07 | HN06 | 180.0° | 180.0° |
| C05 | N06 | C07 | C08 | 156.9° | 147.5° |
| C05 | N06 | C07 | C12 | 28.8° | 32.7° |
| O13 | C05 | N06 | C07 | 2.6° | 5.3° |
| O13 | C05 | N06 | HN06 | 177.4° | 174.7° |
| N06 | C07 | C08 | C12 | 174.4° | 179.8° |
| N06 | C07 | C08 | C09 | 177.5° | 180.0° |
| N06 | C07 | C12 | C11 | 176.8° | 179.7° |
| N06 | C07 | C08 | H08 | 2.5° | 0.0° |
| N06 | C07 | C12 | H12 | 3.2° | 0.0° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | N10 | 2.0° | 0.0° |
| C08 | C07 | C12 | C11 | 2.8° | 0.5° |
| C08 | C07 | N06 | HN06 | 23.1° | 32.4° |
| C07 | C08 | C09 | H09 | 178.0° | 180.0° |
| C08 | C07 | C12 | H12 | 177.2° | 179.7° |
| C12 | C07 | C08 | C09 | 3.1° | 0.3° |
| C07 | C12 | C11 | N10 | 1.3° | 0.6° |
| C07 | C12 | C11 | H12 | 180.0° | 179.7° |
| C12 | C07 | N06 | HN06 | 151.1° | 147.3° |
| C12 | C07 | C08 | H08 | 176.9° | 179.8° |
| C07 | C12 | C11 | H11 | 178.6° | 179.7° |
| C08 | C09 | N10 | H09 | 180.0° | 180.0° |
| C08 | C09 | N10 | C11 | 0.6° | 0.0° |
| C09 | N10 | C11 | C12 | 0.3° | 0.3° |
| N10 | C09 | C08 | H08 | 178.0° | 180.0° |
| C09 | N10 | C11 | H11 | 179.7° | 179.9° |
| N10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C11 | N10 | C09 | H09 | 179.4° | 180.0° |
| N10 | C11 | C12 | H12 | 178.7° | 179.7° |
| H01 | C01 | H01A | H01B | 120.0° | 119.9° |
| H08 | C08 | C09 | H09 | 2.0° | 0.0° |
| H11 | C11 | C12 | H12 | 1.4° | 0.0° |
