UB5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| O1 | C6 | doub | 1.22Å | 1.23Å | |
| C5 | N1 | sing | 1.46Å | 1.46Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C6 | N1 | sing | 1.35Å | 1.29Å | |
| C6 | N2 | sing | 1.35Å | 1.38Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | N2 | sing | 1.47Å | 1.46Å | |
| C11 | C9 | sing | 1.53Å | 1.52Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.3° | 109.5° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C2 | C1 | H21 | 109.4° | 109.5° |
| C2 | C1 | H22 | 109.5° | 109.5° |
| C1 | C2 | H23 | 109.0° | 109.4° |
| C1 | C2 | H24 | 109.0° | 109.5° |
| C2 | C3 | C4 | 115.4° | 109.5° |
| C2 | C3 | H18 | 108.0° | 109.5° |
| C2 | C3 | H19 | 108.0° | 109.5° |
| C3 | C2 | H23 | 109.0° | 109.5° |
| C3 | C2 | H24 | 109.0° | 109.5° |
| O1 | C6 | N1 | 117.3° | 120.0° |
| O1 | C6 | N2 | 123.4° | 120.0° |
| N1 | C5 | C4 | 112.7° | 109.5° |
| C5 | N1 | C6 | 120.8° | 120.0° |
| N1 | C5 | H3 | 108.6° | 109.5° |
| N1 | C5 | H4 | 108.7° | 109.5° |
| C5 | N1 | H17 | 119.6° | 120.0° |
| C5 | C4 | C3 | 111.6° | 109.5° |
| C5 | C4 | H1 | 109.0° | 109.5° |
| C5 | C4 | H2 | 108.9° | 109.5° |
| C4 | C5 | H3 | 108.7° | 109.4° |
| C4 | C5 | H4 | 108.7° | 109.5° |
| N1 | C6 | N2 | 119.3° | 120.0° |
| C6 | N1 | H17 | 119.6° | 120.0° |
| C6 | N2 | C12 | 124.9° | 120.6° |
| C6 | N2 | C7 | 122.5° | 120.6° |
| C3 | C4 | H1 | 108.9° | 109.4° |
| C3 | C4 | H2 | 108.9° | 109.4° |
| C4 | C3 | H18 | 108.0° | 109.5° |
| C4 | C3 | H19 | 108.0° | 109.5° |
| C11 | C12 | N2 | 112.2° | 108.8° |
| C12 | C11 | C9 | 114.2° | 109.3° |
| C12 | C11 | H5 | 108.3° | 109.5° |
| C12 | C11 | H6 | 108.3° | 109.6° |
| C11 | C12 | H15 | 108.8° | 109.6° |
| C11 | C12 | H16 | 108.8° | 109.5° |
| C12 | N2 | C7 | 112.6° | 118.7° |
| N2 | C12 | H15 | 108.8° | 109.6° |
| N2 | C12 | H16 | 108.8° | 109.6° |
| C11 | C9 | C10 | 113.9° | 109.5° |
| C11 | C9 | C8 | 107.9° | 109.5° |
| C9 | C11 | H5 | 108.3° | 109.5° |
| C9 | C11 | H6 | 108.2° | 109.5° |
| C11 | C9 | H11 | 107.2° | 109.5° |
| N2 | C7 | C8 | 111.9° | 108.8° |
| N2 | C7 | H7 | 108.9° | 109.6° |
| N2 | C7 | H8 | 108.9° | 109.7° |
| C10 | C9 | C8 | 113.0° | 109.5° |
| C10 | C9 | H11 | 107.1° | 109.4° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C9 | C10 | H13 | 109.4° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| C9 | C8 | C7 | 110.7° | 109.3° |
| C9 | C8 | H9 | 109.2° | 109.5° |
| C9 | C8 | H10 | 109.2° | 109.6° |
| C8 | C9 | H11 | 107.4° | 109.4° |
| C8 | C7 | H7 | 108.8° | 109.6° |
| C8 | C7 | H8 | 108.9° | 109.6° |
| C7 | C8 | H9 | 109.2° | 109.5° |
| C7 | C8 | H10 | 109.2° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H14 | 109.4° | 109.4° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.7° |
| H18 | C3 | H19 | 109.5° | 109.4° |
| H20 | C1 | H21 | 109.5° | 109.5° |
| H20 | C1 | H22 | 109.4° | 109.4° |
| H21 | C1 | H22 | 109.5° | 109.4° |
| H23 | C2 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H23 | 120.3° | 119.9° |
| C1 | C2 | C3 | H24 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 156.2° | 180.0° |
| C1 | C2 | C3 | H18 | 82.9° | 60.0° |
| C1 | C2 | C3 | H19 | 35.3° | 59.9° |
| C2 | C1 | H20 | H21 | 120.0° | 120.1° |
| C2 | C1 | H20 | H22 | 120.0° | 120.0° |
| C2 | C1 | H21 | H22 | 120.0° | 120.0° |
| C1 | C2 | H23 | H24 | 119.2° | 120.0° |
| C2 | C3 | C4 | C5 | 27.0° | 180.0° |
| C2 | C3 | C4 | H18 | 120.9° | 120.0° |
| C2 | C3 | C4 | H19 | 120.8° | 120.0° |
| C2 | C3 | C4 | H1 | 147.3° | 60.0° |
| C2 | C3 | C4 | H2 | 93.3° | 60.0° |
| C2 | C3 | H18 | H19 | 117.3° | 120.0° |
| C3 | C2 | C1 | H20 | 180.0° | 60.1° |
| C3 | C2 | C1 | H21 | 60.0° | 60.0° |
| C3 | C2 | C1 | H22 | 60.0° | 180.0° |
| C3 | C2 | H23 | H24 | 119.1° | 120.0° |
| O1 | C6 | N1 | C5 | 15.8° | 5.1° |
| O1 | C6 | N1 | N2 | 178.9° | 180.0° |
| O1 | C6 | N2 | C12 | 11.6° | 5.0° |
| O1 | C6 | N2 | C7 | 172.4° | 174.9° |
| O1 | C6 | N1 | H17 | 164.2° | 175.0° |
| N1 | C5 | C4 | H3 | 120.5° | 120.0° |
| N1 | C5 | C4 | H4 | 120.5° | 120.0° |
| C5 | N1 | C6 | H17 | 180.0° | 179.9° |
| C5 | N1 | C6 | N2 | 163.2° | 174.9° |
| N1 | C5 | C4 | C3 | 154.2° | 180.0° |
| N1 | C5 | C4 | H1 | 33.9° | 60.0° |
| N1 | C5 | C4 | H2 | 85.5° | 60.0° |
| N1 | C5 | H3 | H4 | 118.5° | 120.1° |
| C4 | C5 | N1 | C6 | 177.9° | 180.0° |
| C5 | C4 | C3 | H1 | 120.3° | 120.1° |
| C5 | C4 | C3 | H2 | 120.3° | 120.0° |
| C5 | C4 | H1 | H2 | 119.1° | 120.0° |
| C4 | C5 | H3 | H4 | 118.6° | 120.0° |
| C4 | C5 | N1 | H17 | 2.1° | 0.1° |
| C5 | C4 | C3 | H18 | 147.9° | 60.0° |
| C5 | C4 | C3 | H19 | 93.8° | 60.0° |
| N1 | C6 | N2 | C12 | 169.5° | 175.0° |
| N1 | C6 | N2 | C7 | 6.4° | 5.1° |
| C6 | N1 | C5 | H3 | 61.6° | 60.0° |
| C6 | N1 | C5 | H4 | 57.5° | 60.0° |
| C6 | N2 | C12 | C11 | 139.9° | 126.4° |
| C6 | N2 | C12 | C7 | 176.3° | 179.9° |
| C6 | N2 | C7 | C8 | 163.3° | 126.4° |
| C6 | N2 | C7 | H7 | 42.9° | 113.7° |
| C6 | N2 | C7 | H8 | 76.4° | 6.6° |
| C6 | N2 | C12 | H15 | 99.7° | 6.6° |
| C6 | N2 | C12 | H16 | 19.5° | 113.8° |
| N2 | C6 | N1 | H17 | 16.8° | 5.0° |
| C3 | C4 | H1 | H2 | 119.0° | 119.9° |
| C3 | C4 | C5 | H3 | 85.4° | 60.0° |
| C3 | C4 | C5 | H4 | 33.7° | 60.0° |
| C4 | C3 | H18 | H19 | 117.3° | 120.0° |
| C4 | C3 | C2 | H23 | 35.9° | 60.0° |
| C4 | C3 | C2 | H24 | 83.5° | 60.0° |
| C11 | C12 | N2 | H15 | 120.4° | 119.8° |
| C11 | C12 | N2 | H16 | 120.4° | 119.7° |
| C12 | C11 | C9 | H5 | 120.7° | 119.9° |
| C12 | C11 | C9 | H6 | 120.7° | 120.0° |
| C11 | C12 | N2 | C7 | 43.8° | 53.6° |
| C12 | C11 | C9 | C10 | 120.4° | 178.6° |
| C12 | C11 | C9 | C8 | 6.0° | 61.3° |
| C12 | C11 | H5 | H6 | 117.9° | 120.1° |
| C12 | C11 | C9 | H11 | 121.3° | 58.7° |
| C11 | C12 | H15 | H16 | 118.8° | 120.3° |
| N2 | C12 | C11 | C9 | 55.6° | 54.6° |
| C12 | N2 | C7 | C8 | 13.1° | 53.6° |
| N2 | C12 | C11 | H5 | 65.2° | 65.3° |
| N2 | C12 | C11 | H6 | 176.2° | 174.6° |
| C12 | N2 | C7 | H7 | 133.5° | 66.2° |
| C12 | N2 | C7 | H8 | 107.2° | 173.5° |
| N2 | C12 | H15 | H16 | 118.7° | 120.4° |
| C11 | C9 | C10 | C8 | 123.6° | 120.1° |
| C11 | C9 | C10 | H11 | 118.3° | 120.0° |
| C11 | C9 | C8 | H11 | 115.3° | 120.0° |
| C11 | C9 | C8 | C7 | 50.8° | 61.3° |
| C9 | C11 | H5 | H6 | 117.8° | 120.0° |
| C11 | C9 | C8 | H9 | 171.0° | 58.6° |
| C11 | C9 | C8 | H10 | 69.4° | 178.6° |
| C11 | C9 | C10 | H12 | 180.0° | 60.0° |
| C11 | C9 | C10 | H13 | 60.0° | 180.0° |
| C11 | C9 | C10 | H14 | 60.0° | 60.0° |
| C9 | C11 | C12 | H15 | 64.8° | 174.4° |
| C9 | C11 | C12 | H16 | 175.9° | 65.2° |
| N2 | C7 | C8 | C9 | 64.0° | 54.6° |
| N2 | C7 | C8 | H7 | 120.4° | 119.9° |
| N2 | C7 | C8 | H8 | 120.4° | 120.0° |
| N2 | C7 | H7 | H8 | 118.9° | 120.4° |
| N2 | C7 | C8 | H9 | 175.8° | 65.3° |
| N2 | C7 | C8 | H10 | 56.2° | 174.7° |
| C7 | N2 | C12 | H15 | 76.6° | 173.5° |
| C7 | N2 | C12 | H16 | 164.2° | 66.1° |
| C10 | C9 | C8 | H11 | 117.9° | 119.9° |
| C10 | C9 | C8 | C7 | 177.6° | 178.6° |
| C10 | C9 | C11 | H5 | 118.9° | 61.4° |
| C10 | C9 | C11 | H6 | 0.3° | 58.6° |
| C10 | C9 | C8 | H9 | 62.2° | 61.4° |
| C10 | C9 | C8 | H10 | 57.4° | 58.6° |
| C9 | C10 | H12 | H13 | 120.0° | 120.0° |
| C9 | C10 | H12 | H14 | 120.0° | 120.0° |
| C9 | C10 | H13 | H14 | 120.0° | 120.0° |
| C9 | C8 | C7 | H9 | 120.2° | 119.9° |
| C9 | C8 | C7 | H10 | 120.2° | 120.1° |
| C8 | C9 | C11 | H5 | 114.8° | 58.6° |
| C8 | C9 | C11 | H6 | 126.7° | 178.7° |
| C9 | C8 | C7 | H7 | 175.6° | 65.2° |
| C9 | C8 | C7 | H8 | 56.3° | 174.6° |
| C9 | C8 | H9 | H10 | 119.4° | 120.1° |
| C8 | C9 | C10 | H12 | 56.4° | 60.1° |
| C8 | C9 | C10 | H13 | 176.4° | 59.9° |
| C8 | C9 | C10 | H14 | 63.6° | 179.9° |
| C8 | C7 | H7 | H8 | 118.9° | 120.2° |
| C7 | C8 | H9 | H10 | 119.4° | 120.1° |
| C7 | C8 | C9 | H11 | 64.5° | 58.7° |
| H1 | C4 | C5 | H3 | 154.3° | 60.0° |
| H1 | C4 | C5 | H4 | 86.6° | 180.0° |
| H1 | C4 | C3 | H18 | 91.8° | 180.0° |
| H1 | C4 | C3 | H19 | 26.5° | 60.0° |
| H2 | C4 | C5 | H3 | 34.9° | 180.0° |
| H2 | C4 | C5 | H4 | 154.0° | 60.0° |
| H2 | C4 | C3 | H18 | 27.6° | 60.1° |
| H2 | C4 | C3 | H19 | 145.9° | 180.0° |
| H3 | C5 | N1 | H17 | 118.4° | 120.0° |
| H4 | C5 | N1 | H17 | 122.5° | 119.9° |
| H5 | C11 | C9 | H11 | 0.6° | 178.6° |
| H5 | C11 | C12 | H15 | 174.5° | 54.5° |
| H5 | C11 | C12 | H16 | 55.2° | 174.9° |
| H6 | C11 | C9 | H11 | 118.0° | 61.4° |
| H6 | C11 | C12 | H15 | 55.8° | 65.6° |
| H6 | C11 | C12 | H16 | 63.4° | 54.8° |
| H7 | C7 | C8 | H9 | 55.4° | 174.8° |
| H7 | C7 | C8 | H10 | 64.2° | 54.8° |
| H8 | C7 | C8 | H9 | 63.9° | 54.6° |
| H8 | C7 | C8 | H10 | 176.5° | 65.4° |
| H9 | C8 | C9 | H11 | 55.7° | 178.6° |
| H10 | C8 | C9 | H11 | 175.3° | 61.4° |
| H11 | C9 | C10 | H12 | 61.7° | 180.0° |
| H11 | C9 | C10 | H13 | 58.3° | 60.0° |
| H11 | C9 | C10 | H14 | 178.3° | 60.0° |
| H12 | C10 | H13 | H14 | 120.0° | 120.0° |
| H18 | C3 | C2 | H23 | 156.8° | 179.9° |
| H18 | C3 | C2 | H24 | 37.3° | 60.0° |
| H19 | C3 | C2 | H23 | 85.0° | 60.0° |
| H19 | C3 | C2 | H24 | 155.6° | 180.0° |
| H20 | C1 | H21 | H22 | 120.0° | 119.9° |
| H20 | C1 | C2 | H23 | 59.7° | 180.0° |
| H20 | C1 | C2 | H24 | 59.7° | 60.0° |
| H21 | C1 | C2 | H23 | 60.3° | 60.0° |
| H21 | C1 | C2 | H24 | 179.7° | 180.0° |
| H22 | C1 | C2 | H23 | 179.7° | 60.0° |
| H22 | C1 | C2 | H24 | 60.3° | 60.0° |
