B0U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OO5 | C9 | doub | 1.21Å | 1.25Å | |
| C9 | O10 | sing | 1.34Å | 1.25Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | O4 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| O4 | C6 | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C4 | sing | 1.43Å | 1.43Å | |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | 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 | |
| O10 | H11 | sing | 0.97Å | 0.95Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 1.01Å | 1.00Å | |
| N1 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OO5 | C9 | O10 | 122.4° | 119.9° |
| OO5 | C9 | C8 | 119.2° | 120.1° |
| O10 | C9 | C8 | 118.4° | 120.0° |
| C9 | O10 | H11 | 109.5° | 117.1° |
| C9 | C8 | C7 | 112.1° | 109.4° |
| C9 | C8 | H9 | 108.8° | 109.5° |
| C9 | C8 | H10 | 108.8° | 109.4° |
| O4 | C7 | C8 | 110.6° | 109.4° |
| C7 | O4 | C6 | 114.1° | 114.0° |
| O4 | C7 | H7 | 109.2° | 109.4° |
| O4 | C7 | H8 | 109.1° | 109.5° |
| C8 | C7 | H7 | 109.2° | 109.4° |
| C8 | C7 | H8 | 109.2° | 109.5° |
| C7 | C8 | H9 | 108.8° | 109.5° |
| C7 | C8 | H10 | 108.8° | 109.4° |
| O4 | C6 | C5 | 110.1° | 109.5° |
| O4 | C6 | H1 | 109.3° | 109.4° |
| O4 | C6 | H2 | 109.3° | 109.4° |
| C6 | C5 | O3 | 110.3° | 109.5° |
| C5 | C6 | H1 | 109.3° | 109.5° |
| C5 | C6 | H2 | 109.3° | 109.5° |
| C6 | C5 | H3 | 109.3° | 109.5° |
| C6 | C5 | H4 | 109.3° | 109.5° |
| C5 | O3 | C4 | 113.8° | 114.0° |
| O3 | C5 | H3 | 109.2° | 109.5° |
| O3 | C5 | H4 | 109.2° | 109.4° |
| O3 | C4 | C3 | 110.1° | 109.4° |
| O3 | C4 | H5 | 109.3° | 109.5° |
| O3 | C4 | H6 | 109.3° | 109.4° |
| N1 | C1 | C2 | 110.6° | 109.4° |
| N1 | C1 | H16 | 109.2° | 109.5° |
| N1 | C1 | H17 | 109.2° | 109.5° |
| C1 | N1 | H18 | 109.5° | 111.0° |
| C1 | N1 | H19 | 109.4° | 111.0° |
| C1 | C2 | O2 | 110.0° | 109.5° |
| C1 | C2 | H14 | 109.3° | 109.5° |
| C1 | C2 | H15 | 109.4° | 109.5° |
| C2 | C1 | H16 | 109.2° | 109.4° |
| C2 | C1 | H17 | 109.2° | 109.4° |
| C4 | C3 | O2 | 109.3° | 109.5° |
| C3 | C4 | H5 | 109.3° | 109.5° |
| C3 | C4 | H6 | 109.3° | 109.5° |
| C4 | C3 | H12 | 109.5° | 109.4° |
| C4 | C3 | H13 | 109.5° | 109.5° |
| C3 | O2 | C2 | 113.8° | 114.0° |
| O2 | C3 | H12 | 109.5° | 109.4° |
| O2 | C3 | H13 | 109.5° | 109.5° |
| O2 | C2 | H14 | 109.4° | 109.5° |
| O2 | C2 | H15 | 109.3° | 109.5° |
| H1 | C6 | H2 | 109.4° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.4° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H18 | N1 | H19 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OO5 | C9 | O10 | C8 | 179.4° | 179.9° |
| OO5 | C9 | C8 | C7 | 51.7° | 0.1° |
| OO5 | C9 | C8 | H9 | 172.1° | 120.0° |
| OO5 | C9 | C8 | H10 | 68.7° | 120.0° |
| OO5 | C9 | O10 | H11 | 0.0° | 0.0° |
| O10 | C9 | C8 | C7 | 128.8° | 180.0° |
| O10 | C9 | C8 | H9 | 8.4° | 60.0° |
| O10 | C9 | C8 | H10 | 110.8° | 60.1° |
| C9 | C8 | C7 | O4 | 79.8° | 180.0° |
| C9 | C8 | C7 | H9 | 120.4° | 120.0° |
| C9 | C8 | C7 | H10 | 120.4° | 119.9° |
| C9 | C8 | C7 | H7 | 40.4° | 60.1° |
| C9 | C8 | C7 | H8 | 160.1° | 60.0° |
| C9 | C8 | H9 | H10 | 118.8° | 120.0° |
| C8 | C9 | O10 | H11 | 179.5° | 180.0° |
| O4 | C7 | C8 | H7 | 120.2° | 119.9° |
| O4 | C7 | C8 | H8 | 120.2° | 120.0° |
| C7 | O4 | C6 | C5 | 101.0° | 180.0° |
| C7 | O4 | C6 | H1 | 19.1° | 59.9° |
| C7 | O4 | C6 | H2 | 138.9° | 60.0° |
| O4 | C7 | H7 | H8 | 119.4° | 120.0° |
| O4 | C7 | C8 | H9 | 40.6° | 60.0° |
| O4 | C7 | C8 | H10 | 159.8° | 60.1° |
| C8 | C7 | O4 | C6 | 150.4° | 180.0° |
| C8 | C7 | H7 | H8 | 119.5° | 120.1° |
| C7 | C8 | H9 | H10 | 118.8° | 120.0° |
| O4 | C6 | C5 | H1 | 120.1° | 120.0° |
| O4 | C6 | C5 | H2 | 120.1° | 119.9° |
| O4 | C6 | C5 | O3 | 150.7° | 65.0° |
| O4 | C6 | H1 | H2 | 119.7° | 119.9° |
| O4 | C6 | C5 | H3 | 30.6° | 175.0° |
| O4 | C6 | C5 | H4 | 89.2° | 55.0° |
| C6 | O4 | C7 | H7 | 89.4° | 60.1° |
| C6 | O4 | C7 | H8 | 30.2° | 60.0° |
| C6 | C5 | O3 | H3 | 120.1° | 120.0° |
| C6 | C5 | O3 | H4 | 120.1° | 120.1° |
| C6 | C5 | O3 | C4 | 138.7° | 180.0° |
| C5 | C6 | H1 | H2 | 119.7° | 120.1° |
| C6 | C5 | H3 | H4 | 119.7° | 120.1° |
| C5 | O3 | C4 | C3 | 157.3° | 180.0° |
| O3 | C5 | C6 | H1 | 89.1° | 175.1° |
| O3 | C5 | C6 | H2 | 30.6° | 55.0° |
| O3 | C5 | H3 | H4 | 119.6° | 119.9° |
| C5 | O3 | C4 | H5 | 82.7° | 60.0° |
| C5 | O3 | C4 | H6 | 37.1° | 60.0° |
| O3 | C4 | C3 | H5 | 120.1° | 120.0° |
| O3 | C4 | C3 | H6 | 120.1° | 119.9° |
| O3 | C4 | C3 | O2 | 81.2° | 65.0° |
| C4 | O3 | C5 | H3 | 18.6° | 59.9° |
| C4 | O3 | C5 | H4 | 101.1° | 60.0° |
| O3 | C4 | H5 | H6 | 119.7° | 120.0° |
| O3 | C4 | C3 | H12 | 38.7° | 175.0° |
| O3 | C4 | C3 | H13 | 158.8° | 55.0° |
| N1 | C1 | C2 | H16 | 120.2° | 120.0° |
| N1 | C1 | C2 | H17 | 120.1° | 120.0° |
| N1 | C1 | C2 | O2 | 99.7° | 65.0° |
| N1 | C1 | C2 | H14 | 20.4° | 175.0° |
| N1 | C1 | C2 | H15 | 140.2° | 55.0° |
| N1 | C1 | H16 | H17 | 119.5° | 120.1° |
| C1 | N1 | H18 | H19 | 120.0° | 123.9° |
| C1 | C2 | O2 | C3 | 88.8° | 180.0° |
| C1 | C2 | O2 | H14 | 120.1° | 120.0° |
| C1 | C2 | O2 | H15 | 120.1° | 120.0° |
| C1 | C2 | H14 | H15 | 119.8° | 120.0° |
| C2 | C1 | H16 | H17 | 119.5° | 119.9° |
| C2 | C1 | N1 | H18 | 180.0° | 180.0° |
| C2 | C1 | N1 | H19 | 60.0° | 56.1° |
| C4 | C3 | O2 | H12 | 120.0° | 120.0° |
| C4 | C3 | O2 | H13 | 120.0° | 120.1° |
| C4 | C3 | O2 | C2 | 149.7° | 180.0° |
| C3 | C4 | H5 | H6 | 119.7° | 120.1° |
| C4 | C3 | H12 | H13 | 120.1° | 120.0° |
| O2 | C3 | C4 | H5 | 158.7° | 175.0° |
| O2 | C3 | C4 | H6 | 38.9° | 54.9° |
| O2 | C3 | H12 | H13 | 120.1° | 120.0° |
| C3 | O2 | C2 | H14 | 151.1° | 60.0° |
| C3 | O2 | C2 | H15 | 31.3° | 60.0° |
| C2 | O2 | C3 | H12 | 29.7° | 60.0° |
| C2 | O2 | C3 | H13 | 90.4° | 59.9° |
| O2 | C2 | H14 | H15 | 119.7° | 120.0° |
| O2 | C2 | C1 | H16 | 140.1° | 175.0° |
| O2 | C2 | C1 | H17 | 20.4° | 55.0° |
| H1 | C6 | C5 | H3 | 150.8° | 55.0° |
| H1 | C6 | C5 | H4 | 31.0° | 65.0° |
| H2 | C6 | C5 | H3 | 89.4° | 65.0° |
| H2 | C6 | C5 | H4 | 150.8° | 174.9° |
| H5 | C4 | C3 | H12 | 81.4° | 55.0° |
| H5 | C4 | C3 | H13 | 38.7° | 65.0° |
| H6 | C4 | C3 | H12 | 158.8° | 65.1° |
| H6 | C4 | C3 | H13 | 81.1° | 175.0° |
| H7 | C7 | C8 | H9 | 160.8° | 60.0° |
| H7 | C7 | C8 | H10 | 80.0° | 180.0° |
| H8 | C7 | C8 | H9 | 79.5° | 180.0° |
| H8 | C7 | C8 | H10 | 39.7° | 59.9° |
| H14 | C2 | C1 | H16 | 99.8° | 55.0° |
| H14 | C2 | C1 | H17 | 140.6° | 65.0° |
| H15 | C2 | C1 | H16 | 20.0° | 65.0° |
| H15 | C2 | C1 | H17 | 99.6° | 175.0° |
| H16 | C1 | N1 | H18 | 59.8° | 60.1° |
| H16 | C1 | N1 | H19 | 60.1° | 176.0° |
| H17 | C1 | N1 | H18 | 59.9° | 60.0° |
| H17 | C1 | N1 | H19 | 179.8° | 63.9° |
