UB2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C28 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| O6 | C5 | sing | 1.45Å | 1.43Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | O6 | sing | 1.35Å | 1.34Å | |
| N8 | C7 | sing | 1.35Å | 1.32Å | |
| O27 | C7 | doub | 1.21Å | 1.19Å | |
| C9 | N8 | sing | 1.47Å | 1.42Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| P10 | C9 | sing | 1.82Å | 1.82Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| N13 | P10 | sing | 1.68Å | 1.57Å | |
| P10 | O12 | doub | 1.48Å | 1.47Å | |
| P10 | O11 | sing | 1.61Å | 1.51Å | |
| C14 | N13 | sing | 1.47Å | 1.48Å | |
| N13 | HN13 | sing | 1.01Å | 1.00Å | |
| C15 | C14 | sing | 1.53Å | 1.56Å | |
| C14 | C16 | sing | 1.51Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| O26 | C16 | doub | 1.21Å | 1.23Å | |
| C16 | N17 | sing | 1.35Å | 1.37Å | |
| N17 | C18 | sing | 1.47Å | 1.47Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C22 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C24 | C23 | sing | 1.53Å | 1.56Å | |
| C25 | C23 | sing | 1.53Å | 1.55Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C19 | O21 | doub | 1.21Å | 1.26Å | |
| C19 | O20 | sing | 1.34Å | 1.26Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| O11 | HO11 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C29 | C1 | 120.4° | 120.0° |
| C28 | C29 | H29 | 119.8° | 120.0° |
| C29 | C28 | C4 | 120.0° | 120.0° |
| C29 | C28 | H28 | 120.0° | 120.0° |
| C1 | C29 | H29 | 119.8° | 120.0° |
| C29 | C1 | C2 | 119.9° | 120.0° |
| C29 | C1 | H1 | 120.0° | 120.0° |
| C4 | C28 | H28 | 120.0° | 120.0° |
| C28 | C4 | C5 | 118.2° | 120.0° |
| C28 | C4 | C3 | 119.6° | 120.0° |
| C5 | C4 | C3 | 122.2° | 120.0° |
| C4 | C5 | O6 | 109.1° | 109.5° |
| C4 | C5 | H5 | 109.6° | 109.4° |
| C4 | C5 | H5A | 109.7° | 109.5° |
| C4 | C3 | C2 | 120.6° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| O6 | C5 | H5 | 109.6° | 109.5° |
| O6 | C5 | H5A | 109.7° | 109.5° |
| C5 | O6 | C7 | 113.2° | 117.0° |
| H5 | C5 | H5A | 109.2° | 109.5° |
| O6 | C7 | N8 | 117.7° | 120.0° |
| O6 | C7 | O27 | 119.6° | 120.0° |
| N8 | C7 | O27 | 122.5° | 120.0° |
| C7 | N8 | C9 | 123.7° | 120.0° |
| C7 | N8 | HN8 | 118.2° | 120.1° |
| C9 | N8 | HN8 | 118.1° | 119.9° |
| N8 | C9 | P10 | 111.8° | 109.5° |
| N8 | C9 | H9 | 108.7° | 109.5° |
| N8 | C9 | H9A | 108.2° | 109.4° |
| P10 | C9 | H9 | 108.7° | 109.5° |
| P10 | C9 | H9A | 108.2° | 109.4° |
| C9 | P10 | N13 | 105.3° | 109.5° |
| C9 | P10 | O12 | 110.3° | 109.5° |
| C9 | P10 | O11 | 108.8° | 109.5° |
| H9 | C9 | H9A | 111.3° | 109.5° |
| N13 | P10 | O12 | 113.7° | 109.5° |
| N13 | P10 | O11 | 106.9° | 109.5° |
| P10 | N13 | C14 | 123.4° | 111.0° |
| P10 | N13 | HN13 | 105.1° | 111.0° |
| O12 | P10 | O11 | 111.6° | 109.5° |
| P10 | O11 | HO11 | 109.5° | 114.0° |
| C14 | N13 | HN13 | 105.1° | 111.0° |
| N13 | C14 | C15 | 107.4° | 109.5° |
| N13 | C14 | C16 | 113.5° | 109.5° |
| N13 | C14 | H14 | 107.5° | 109.5° |
| C15 | C14 | C16 | 107.3° | 109.5° |
| C15 | C14 | H14 | 113.6° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H15A | 109.5° | 109.5° |
| C14 | C15 | H15B | 109.5° | 109.5° |
| C16 | C14 | H14 | 107.6° | 109.4° |
| C14 | C16 | O26 | 120.9° | 120.0° |
| C14 | C16 | N17 | 117.1° | 120.0° |
| O26 | C16 | N17 | 122.1° | 120.0° |
| C16 | N17 | C18 | 119.9° | 120.0° |
| C16 | N17 | HN17 | 120.0° | 120.0° |
| C18 | N17 | HN17 | 120.1° | 120.0° |
| N17 | C18 | C22 | 112.0° | 109.5° |
| N17 | C18 | C19 | 111.4° | 109.4° |
| N17 | C18 | H18 | 107.9° | 109.5° |
| C22 | C18 | C19 | 113.9° | 109.5° |
| C22 | C18 | H18 | 105.1° | 109.5° |
| C18 | C22 | C23 | 117.8° | 109.4° |
| C18 | C22 | H22 | 106.8° | 109.5° |
| C18 | C22 | H22A | 104.9° | 109.5° |
| C19 | C18 | H18 | 105.8° | 109.5° |
| C18 | C19 | O21 | 117.6° | 120.1° |
| C18 | C19 | O20 | 119.9° | 120.0° |
| C23 | C22 | H22 | 106.8° | 109.5° |
| C23 | C22 | H22A | 104.9° | 109.4° |
| C22 | C23 | C24 | 108.1° | 109.5° |
| C22 | C23 | C25 | 115.0° | 109.4° |
| C22 | C23 | H23 | 107.2° | 109.4° |
| H22 | C22 | H22A | 116.2° | 109.5° |
| C24 | C23 | C25 | 111.2° | 109.5° |
| C24 | C23 | H23 | 111.3° | 109.5° |
| C23 | C24 | H24 | 109.5° | 109.5° |
| C23 | C24 | H24A | 109.4° | 109.5° |
| C23 | C24 | H24B | 109.4° | 109.5° |
| C25 | C23 | H23 | 103.9° | 109.5° |
| C23 | C25 | H25 | 109.5° | 109.5° |
| C23 | C25 | H25A | 109.5° | 109.4° |
| C23 | C25 | H25B | 109.5° | 109.5° |
| H25 | C25 | H25A | 109.4° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.4° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| O21 | C19 | O20 | 122.5° | 120.0° |
| C19 | O20 | HO20 | 109.5° | 117.0° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.4° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C3 | C2 | C1 | 119.4° | 120.0° |
| C3 | C2 | H2 | 120.3° | 120.0° |
| C1 | C2 | H2 | 120.3° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C29 | C1 | H29 | 180.0° | 179.9° |
| C29 | C28 | C4 | H28 | 180.0° | 179.7° |
| C29 | C28 | C4 | C5 | 178.4° | 180.0° |
| C29 | C28 | C4 | C3 | 3.9° | 0.5° |
| C28 | C29 | C1 | C2 | 0.0° | 0.0° |
| C28 | C29 | C1 | H1 | 180.0° | 180.0° |
| C1 | C29 | C28 | C4 | 2.2° | 0.3° |
| C1 | C29 | C28 | H28 | 177.8° | 180.0° |
| C29 | C1 | C2 | C3 | 0.5° | 0.0° |
| C29 | C1 | C2 | H1 | 180.0° | 180.0° |
| C29 | C1 | C2 | H2 | 179.5° | 179.9° |
| H29 | C29 | C28 | C4 | 177.8° | 179.8° |
| H29 | C29 | C28 | H28 | 2.2° | 0.1° |
| H29 | C29 | C1 | C2 | 180.0° | 179.9° |
| H29 | C29 | C1 | H1 | 0.0° | 0.1° |
| C28 | C4 | C5 | C3 | 177.6° | 179.5° |
| C28 | C4 | C5 | O6 | 92.2° | 90.0° |
| C28 | C4 | C5 | H5 | 27.8° | 150.0° |
| C28 | C4 | C5 | H5A | 147.7° | 30.0° |
| C28 | C4 | C3 | C2 | 3.4° | 0.5° |
| C28 | C4 | C3 | H3 | 176.6° | 179.7° |
| H28 | C28 | C4 | C5 | 1.6° | 0.3° |
| H28 | C28 | C4 | C3 | 176.1° | 179.8° |
| C4 | C5 | O6 | H5 | 120.0° | 120.0° |
| C4 | C5 | O6 | H5A | 120.1° | 120.0° |
| C4 | C5 | H5 | H5A | 120.1° | 120.0° |
| C4 | C5 | O6 | C7 | 121.3° | 180.0° |
| C5 | C4 | C3 | C2 | 179.0° | 180.0° |
| C5 | C4 | C3 | H3 | 1.0° | 0.2° |
| C3 | C4 | C5 | O6 | 90.2° | 90.5° |
| C3 | C4 | C5 | H5 | 149.8° | 29.5° |
| C3 | C4 | C5 | H5A | 30.0° | 149.5° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 1.2° | 0.3° |
| C4 | C3 | C2 | H2 | 178.7° | 179.7° |
| O6 | C5 | H5 | H5A | 120.2° | 120.0° |
| C5 | O6 | C7 | N8 | 174.1° | 180.0° |
| C5 | O6 | C7 | O27 | 1.3° | 0.0° |
| H5 | C5 | O6 | C7 | 1.3° | 60.0° |
| H5A | C5 | O6 | C7 | 118.6° | 60.0° |
| O6 | C7 | N8 | O27 | 175.2° | 180.0° |
| O6 | C7 | N8 | C9 | 174.5° | 180.0° |
| O6 | C7 | N8 | HN8 | 5.5° | 0.1° |
| C7 | N8 | C9 | HN8 | 180.0° | 179.9° |
| C7 | N8 | C9 | P10 | 172.6° | 94.9° |
| C7 | N8 | C9 | H9 | 52.6° | 145.0° |
| C7 | N8 | C9 | H9A | 68.4° | 25.0° |
| O27 | C7 | N8 | C9 | 10.3° | 0.1° |
| O27 | C7 | N8 | HN8 | 169.7° | 180.0° |
| N8 | C9 | P10 | H9 | 120.0° | 120.1° |
| N8 | C9 | P10 | H9A | 119.0° | 119.9° |
| N8 | C9 | H9 | H9A | 119.0° | 120.0° |
| N8 | C9 | P10 | N13 | 171.2° | 180.0° |
| N8 | C9 | P10 | O12 | 48.1° | 60.0° |
| N8 | C9 | P10 | O11 | 74.5° | 60.0° |
| HN8 | N8 | C9 | P10 | 7.4° | 85.0° |
| HN8 | N8 | C9 | H9 | 127.4° | 35.1° |
| HN8 | N8 | C9 | H9A | 111.6° | 155.1° |
| P10 | C9 | H9 | H9A | 119.0° | 120.0° |
| C9 | P10 | N13 | O12 | 120.8° | 120.0° |
| C9 | P10 | N13 | O11 | 115.6° | 120.0° |
| C9 | P10 | O12 | O11 | 121.0° | 120.0° |
| C9 | P10 | N13 | C14 | 133.5° | 180.0° |
| C9 | P10 | N13 | HN13 | 106.5° | 56.0° |
| C9 | P10 | O11 | HO11 | 120.8° | 60.0° |
| H9 | C9 | P10 | N13 | 51.2° | 60.0° |
| H9 | C9 | P10 | O12 | 71.9° | 60.0° |
| H9 | C9 | P10 | O11 | 165.5° | 180.0° |
| H9A | C9 | P10 | N13 | 69.8° | 60.0° |
| H9A | C9 | P10 | O12 | 167.2° | 180.0° |
| H9A | C9 | P10 | O11 | 44.5° | 60.0° |
| N13 | P10 | O12 | O11 | 121.0° | 120.0° |
| P10 | N13 | C14 | HN13 | 120.0° | 123.9° |
| P10 | N13 | C14 | C15 | 156.1° | 95.0° |
| P10 | N13 | C14 | C16 | 85.4° | 145.0° |
| P10 | N13 | C14 | H14 | 33.5° | 25.0° |
| N13 | P10 | O11 | HO11 | 7.5° | 60.0° |
| O12 | P10 | N13 | C14 | 105.6° | 60.0° |
| O12 | P10 | N13 | HN13 | 14.4° | 64.0° |
| O12 | P10 | O11 | HO11 | 117.4° | 180.0° |
| O11 | P10 | N13 | C14 | 17.9° | 60.0° |
| O11 | P10 | N13 | HN13 | 137.9° | 176.0° |
| N13 | C14 | C15 | C16 | 122.3° | 120.0° |
| N13 | C14 | C15 | H14 | 118.8° | 120.0° |
| N13 | C14 | C16 | H14 | 118.8° | 120.0° |
| N13 | C14 | C16 | O26 | 153.6° | 0.1° |
| N13 | C14 | C16 | N17 | 26.4° | 180.0° |
| N13 | C14 | C15 | H15 | 20.1° | 180.0° |
| N13 | C14 | C15 | H15A | 99.9° | 60.0° |
| N13 | C14 | C15 | H15B | 140.1° | 60.0° |
| HN13 | N13 | C14 | C15 | 36.1° | 29.0° |
| HN13 | N13 | C14 | C16 | 154.6° | 91.1° |
| HN13 | N13 | C14 | H14 | 86.5° | 148.9° |
| C15 | C14 | C16 | H14 | 122.7° | 120.0° |
| C15 | C14 | C16 | O26 | 87.9° | 120.0° |
| C15 | C14 | C16 | N17 | 92.1° | 60.0° |
| C14 | C15 | H15 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15B | 120.0° | 120.0° |
| C14 | C15 | H15A | H15B | 120.0° | 120.0° |
| C14 | C16 | O26 | N17 | 180.0° | 179.9° |
| C14 | C16 | N17 | C18 | 174.9° | 180.0° |
| C14 | C16 | N17 | HN17 | 5.2° | 0.1° |
| C16 | C14 | C15 | H15 | 142.5° | 60.0° |
| C16 | C14 | C15 | H15A | 22.4° | 180.0° |
| C16 | C14 | C15 | H15B | 97.6° | 60.0° |
| H14 | C14 | C16 | O26 | 34.8° | 120.0° |
| H14 | C14 | C16 | N17 | 145.2° | 60.0° |
| H14 | C14 | C15 | H15 | 98.7° | 60.0° |
| H14 | C14 | C15 | H15A | 141.3° | 60.0° |
| H14 | C14 | C15 | H15B | 21.3° | 180.0° |
| O26 | C16 | N17 | C18 | 5.1° | 0.1° |
| O26 | C16 | N17 | HN17 | 174.9° | 180.0° |
| C16 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C16 | N17 | C18 | C22 | 88.4° | 155.0° |
| C16 | N17 | C18 | C19 | 142.6° | 85.0° |
| C16 | N17 | C18 | H18 | 26.8° | 35.0° |
| N17 | C18 | C22 | C19 | 127.6° | 119.9° |
| N17 | C18 | C22 | H18 | 117.0° | 120.0° |
| N17 | C18 | C19 | H18 | 117.1° | 120.0° |
| N17 | C18 | C22 | C23 | 55.7° | 65.0° |
| N17 | C18 | C22 | H22 | 175.7° | 55.0° |
| N17 | C18 | C22 | H22A | 60.4° | 175.0° |
| N17 | C18 | C19 | O21 | 9.1° | 0.0° |
| N17 | C18 | C19 | O20 | 173.3° | 180.0° |
| HN17 | N17 | C18 | C22 | 91.6° | 25.0° |
| HN17 | N17 | C18 | C19 | 37.4° | 95.0° |
| HN17 | N17 | C18 | H18 | 153.2° | 145.0° |
| C22 | C18 | C19 | H18 | 115.0° | 120.0° |
| C18 | C22 | C23 | H22 | 120.0° | 120.0° |
| C18 | C22 | C23 | H22A | 116.1° | 119.9° |
| C18 | C22 | H22 | H22A | 116.6° | 120.1° |
| C18 | C22 | C23 | C24 | 163.9° | 65.0° |
| C18 | C22 | C23 | C25 | 71.2° | 175.0° |
| C18 | C22 | C23 | H23 | 43.8° | 55.1° |
| C22 | C18 | C19 | O21 | 118.9° | 119.9° |
| C22 | C18 | C19 | O20 | 58.8° | 60.0° |
| C19 | C18 | C22 | C23 | 72.0° | 175.0° |
| C19 | C18 | C22 | H22 | 48.0° | 65.0° |
| C19 | C18 | C22 | H22A | 171.9° | 55.1° |
| C18 | C19 | O21 | O20 | 177.6° | 180.0° |
| C18 | C19 | O20 | HO20 | 177.5° | 180.0° |
| H18 | C18 | C22 | C23 | 172.7° | 55.0° |
| H18 | C18 | C22 | H22 | 67.4° | 175.0° |
| H18 | C18 | C22 | H22A | 56.5° | 64.9° |
| H18 | C18 | C19 | O21 | 126.2° | 120.0° |
| H18 | C18 | C19 | O20 | 56.2° | 60.0° |
| C23 | C22 | H22 | H22A | 116.6° | 120.0° |
| C22 | C23 | C24 | C25 | 127.2° | 120.0° |
| C22 | C23 | C24 | H23 | 117.5° | 120.0° |
| C22 | C23 | C25 | H23 | 116.9° | 120.0° |
| C22 | C23 | C25 | H25 | 83.9° | 60.0° |
| C22 | C23 | C25 | H25A | 156.1° | 180.0° |
| C22 | C23 | C25 | H25B | 36.1° | 60.0° |
| C22 | C23 | C24 | H24 | 90.7° | 60.0° |
| C22 | C23 | C24 | H24A | 29.3° | 60.0° |
| C22 | C23 | C24 | H24B | 149.3° | 180.0° |
| H22 | C22 | C23 | C24 | 44.0° | 175.0° |
| H22 | C22 | C23 | C25 | 168.9° | 55.0° |
| H22 | C22 | C23 | H23 | 76.2° | 65.0° |
| H22A | C22 | C23 | C24 | 80.0° | 55.0° |
| H22A | C22 | C23 | C25 | 45.0° | 65.0° |
| H22A | C22 | C23 | H23 | 159.9° | 175.0° |
| C24 | C23 | C25 | H23 | 119.8° | 120.0° |
| C24 | C23 | C25 | H25 | 152.7° | 60.0° |
| C24 | C23 | C25 | H25A | 32.8° | 60.0° |
| C24 | C23 | C25 | H25B | 87.3° | 179.9° |
| C23 | C24 | H24 | H24A | 120.0° | 120.0° |
| C23 | C24 | H24 | H24B | 120.0° | 120.0° |
| C23 | C24 | H24A | H24B | 120.0° | 120.0° |
| C23 | C25 | H25 | H25A | 120.0° | 120.0° |
| C23 | C25 | H25 | H25B | 120.0° | 120.0° |
| C23 | C25 | H25A | H25B | 120.0° | 119.9° |
| C25 | C23 | C24 | H24 | 142.1° | 60.0° |
| C25 | C23 | C24 | H24A | 97.9° | 180.0° |
| C25 | C23 | C24 | H24B | 22.1° | 60.0° |
| H23 | C23 | C25 | H25 | 32.9° | 180.0° |
| H23 | C23 | C25 | H25A | 87.1° | 60.0° |
| H23 | C23 | C25 | H25B | 152.9° | 59.9° |
| H23 | C23 | C24 | H24 | 26.8° | 180.0° |
| H23 | C23 | C24 | H24A | 146.8° | 60.0° |
| H23 | C23 | C24 | H24B | 93.2° | 60.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.1° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| O21 | C19 | O20 | HO20 | 0.0° | 0.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.5° | 180.0° |
| H3 | C3 | C2 | C1 | 178.8° | 180.0° |
| H3 | C3 | C2 | H2 | 1.3° | 0.1° |
| H2 | C2 | C1 | H1 | 0.4° | 0.0° |
