UBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | O3 | sing | 1.45Å | 1.42Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O3 | C4 | sing | 1.35Å | 1.44Å | |
| C4 | O26 | doub | 1.22Å | 1.22Å | |
| C4 | N5 | sing | 1.35Å | 1.32Å | |
| N5 | C6 | sing | 1.46Å | 1.45Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C6 | P7 | sing | 1.82Å | 1.81Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| O24 | P7 | doub | 1.48Å | 1.52Å | |
| O8 | P7 | sing | 1.61Å | 1.58Å | |
| P7 | N9 | sing | 1.68Å | 1.67Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| N9 | C10 | sing | 1.47Å | 1.46Å | |
| N9 | HN9 | sing | 1.01Å | 1.00Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C15 | sing | 1.53Å | 1.52Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N12 | C11 | sing | 1.35Å | 1.33Å | |
| O25 | C11 | doub | 1.21Å | 1.23Å | |
| C13 | N12 | sing | 1.46Å | 1.46Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C1 | C2 | 120.4° | 120.0° |
| C23 | C1 | C19 | 120.1° | 120.0° |
| C1 | C23 | C22 | 119.7° | 120.0° |
| C1 | C23 | H23 | 120.2° | 120.0° |
| C2 | C1 | C19 | 119.6° | 120.0° |
| C1 | C2 | O3 | 108.2° | 109.5° |
| C1 | C2 | H2 | 109.9° | 109.5° |
| C1 | C2 | H2A | 109.9° | 109.5° |
| C1 | C19 | C20 | 120.2° | 120.0° |
| C1 | C19 | H19 | 119.9° | 120.0° |
| O3 | C2 | H2 | 109.9° | 109.5° |
| O3 | C2 | H2A | 109.9° | 109.4° |
| C2 | O3 | C4 | 119.7° | 117.0° |
| H2 | C2 | H2A | 109.0° | 109.4° |
| O3 | C4 | O26 | 119.1° | 120.0° |
| O3 | C4 | N5 | 116.6° | 120.0° |
| O26 | C4 | N5 | 124.3° | 120.0° |
| C4 | N5 | C6 | 120.0° | 120.0° |
| C4 | N5 | HN5 | 120.0° | 120.0° |
| C6 | N5 | HN5 | 120.0° | 120.0° |
| N5 | C6 | P7 | 111.2° | 109.5° |
| N5 | C6 | H6 | 108.9° | 109.5° |
| N5 | C6 | H6A | 108.9° | 109.5° |
| P7 | C6 | H6 | 108.9° | 109.4° |
| P7 | C6 | H6A | 108.9° | 109.5° |
| C6 | P7 | O24 | 110.2° | 109.5° |
| C6 | P7 | O8 | 107.7° | 109.5° |
| C6 | P7 | N9 | 104.5° | 109.5° |
| H6 | C6 | H6A | 110.1° | 109.5° |
| O24 | P7 | O8 | 114.7° | 109.4° |
| O24 | P7 | N9 | 108.3° | 109.4° |
| O8 | P7 | N9 | 111.0° | 109.5° |
| P7 | O8 | HO8 | 109.5° | 114.0° |
| P7 | N9 | C10 | 122.0° | 111.0° |
| P7 | N9 | HN9 | 105.5° | 111.0° |
| C10 | N9 | HN9 | 105.5° | 111.0° |
| N9 | C10 | C11 | 112.1° | 109.5° |
| N9 | C10 | C15 | 104.7° | 109.5° |
| N9 | C10 | H10 | 110.8° | 109.5° |
| C11 | C10 | C15 | 109.2° | 109.5° |
| C11 | C10 | H10 | 106.6° | 109.4° |
| C10 | C11 | N12 | 116.9° | 120.0° |
| C10 | C11 | O25 | 119.9° | 120.0° |
| C15 | C10 | H10 | 113.6° | 109.5° |
| C10 | C15 | C16 | 112.5° | 109.5° |
| C10 | C15 | H15 | 108.5° | 109.5° |
| C10 | C15 | H15A | 108.5° | 109.5° |
| N12 | C11 | O25 | 123.2° | 120.0° |
| C11 | N12 | C13 | 122.5° | 120.0° |
| C11 | N12 | HN12 | 118.8° | 120.0° |
| C13 | N12 | HN12 | 118.7° | 120.0° |
| N12 | C13 | C14 | 111.3° | 109.4° |
| N12 | C13 | H13 | 108.8° | 109.5° |
| N12 | C13 | H13A | 108.8° | 109.5° |
| C14 | C13 | H13 | 108.9° | 109.5° |
| C14 | C13 | H13A | 108.9° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| H13 | C13 | H13A | 110.1° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| C16 | C15 | H15 | 108.5° | 109.4° |
| C16 | C15 | H15A | 108.5° | 109.5° |
| C15 | C16 | C17 | 111.6° | 109.5° |
| C15 | C16 | C18 | 110.4° | 109.5° |
| C15 | C16 | H16 | 107.5° | 109.5° |
| H15 | C15 | H15A | 110.4° | 109.5° |
| C17 | C16 | C18 | 109.8° | 109.4° |
| C17 | C16 | H16 | 108.1° | 109.4° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H17A | 109.5° | 109.5° |
| C16 | C17 | H17B | 109.5° | 109.5° |
| C18 | C16 | H16 | 109.4° | 109.5° |
| C16 | C18 | H18 | 109.5° | 109.5° |
| C16 | C18 | H18A | 109.5° | 109.5° |
| C16 | C18 | H18B | 109.4° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.4° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.4° |
| H18 | C18 | H18A | 109.4° | 109.4° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C19 | C20 | C21 | 119.8° | 120.0° |
| C19 | C20 | H20 | 120.1° | 120.0° |
| C21 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | C22 | 119.9° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.0° |
| C22 | C21 | H21 | 120.0° | 120.0° |
| C21 | C22 | C23 | 120.4° | 120.0° |
| C21 | C22 | H22 | 119.8° | 120.0° |
| C23 | C22 | H22 | 119.8° | 120.0° |
| C22 | C23 | H23 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C1 | C2 | C19 | 179.5° | 179.7° |
| C23 | C1 | C2 | O3 | 97.2° | 90.0° |
| C23 | C1 | C2 | H2 | 142.8° | 150.0° |
| C23 | C1 | C2 | H2A | 22.8° | 30.0° |
| C23 | C1 | C19 | C20 | 0.3° | 0.1° |
| C23 | C1 | C19 | H19 | 179.7° | 180.0° |
| C1 | C23 | C22 | C21 | 0.5° | 0.0° |
| C1 | C23 | C22 | H23 | 180.0° | 179.7° |
| C1 | C23 | C22 | H22 | 179.5° | 180.0° |
| C1 | C2 | O3 | H2 | 120.0° | 120.0° |
| C1 | C2 | O3 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 120.5° | 120.0° |
| C1 | C2 | O3 | C4 | 112.2° | 180.0° |
| C2 | C1 | C19 | C20 | 179.8° | 179.8° |
| C2 | C1 | C19 | H19 | 0.3° | 0.3° |
| C2 | C1 | C23 | C22 | 179.9° | 179.7° |
| C2 | C1 | C23 | H23 | 0.1° | 0.0° |
| C19 | C1 | C2 | O3 | 83.4° | 90.3° |
| C19 | C1 | C2 | H2 | 36.6° | 29.7° |
| C19 | C1 | C2 | H2A | 156.6° | 149.7° |
| C1 | C19 | C20 | H19 | 180.0° | 180.0° |
| C1 | C19 | C20 | C21 | 0.3° | 0.1° |
| C1 | C19 | C20 | H20 | 179.7° | 179.9° |
| C19 | C1 | C23 | C22 | 0.6° | 0.0° |
| C19 | C1 | C23 | H23 | 179.4° | 179.7° |
| O3 | C2 | H2 | H2A | 120.5° | 119.9° |
| C2 | O3 | C4 | O26 | 21.6° | 0.0° |
| C2 | O3 | C4 | N5 | 160.0° | 180.0° |
| H2 | C2 | O3 | C4 | 7.8° | 60.0° |
| H2A | C2 | O3 | C4 | 127.8° | 60.0° |
| O3 | C4 | O26 | N5 | 178.3° | 180.0° |
| O3 | C4 | N5 | C6 | 175.3° | 180.0° |
| O3 | C4 | N5 | HN5 | 4.7° | 0.0° |
| O26 | C4 | N5 | C6 | 3.0° | 0.0° |
| O26 | C4 | N5 | HN5 | 177.0° | 180.0° |
| C4 | N5 | C6 | HN5 | 180.0° | 180.0° |
| C4 | N5 | C6 | P7 | 151.5° | 95.0° |
| C4 | N5 | C6 | H6 | 31.5° | 145.0° |
| C4 | N5 | C6 | H6A | 88.5° | 25.0° |
| N5 | C6 | P7 | H6 | 120.0° | 120.0° |
| N5 | C6 | P7 | H6A | 120.0° | 120.0° |
| N5 | C6 | H6 | H6A | 119.3° | 120.0° |
| N5 | C6 | P7 | O24 | 58.8° | 60.0° |
| N5 | C6 | P7 | O8 | 67.0° | 60.0° |
| N5 | C6 | P7 | N9 | 174.9° | 180.0° |
| HN5 | N5 | C6 | P7 | 28.5° | 85.0° |
| HN5 | N5 | C6 | H6 | 148.5° | 35.0° |
| HN5 | N5 | C6 | H6A | 91.5° | 155.0° |
| P7 | C6 | H6 | H6A | 119.3° | 120.0° |
| C6 | P7 | O24 | O8 | 121.8° | 120.0° |
| C6 | P7 | O24 | N9 | 113.7° | 120.0° |
| C6 | P7 | O8 | N9 | 113.8° | 120.1° |
| C6 | P7 | O8 | HO8 | 123.1° | 64.9° |
| C6 | P7 | N9 | C10 | 132.1° | 174.9° |
| C6 | P7 | N9 | HN9 | 107.9° | 61.1° |
| H6 | C6 | P7 | O24 | 178.8° | 180.0° |
| H6 | C6 | P7 | O8 | 53.0° | 60.0° |
| H6 | C6 | P7 | N9 | 65.1° | 60.0° |
| H6A | C6 | P7 | O24 | 61.2° | 60.0° |
| H6A | C6 | P7 | O8 | 173.0° | 180.0° |
| H6A | C6 | P7 | N9 | 54.9° | 60.0° |
| O24 | P7 | O8 | N9 | 123.1° | 119.9° |
| O24 | P7 | O8 | HO8 | 0.0° | 175.1° |
| O24 | P7 | N9 | C10 | 14.7° | 54.9° |
| O24 | P7 | N9 | HN9 | 134.7° | 178.8° |
| O8 | P7 | N9 | C10 | 112.0° | 65.0° |
| O8 | P7 | N9 | HN9 | 8.0° | 58.9° |
| N9 | P7 | O8 | HO8 | 123.1° | 55.1° |
| P7 | N9 | C10 | HN9 | 120.0° | 123.9° |
| P7 | N9 | C10 | C11 | 79.6° | 96.2° |
| P7 | N9 | C10 | C15 | 162.1° | 143.8° |
| P7 | N9 | C10 | H10 | 39.3° | 23.8° |
| N9 | C10 | C11 | C15 | 115.6° | 120.0° |
| N9 | C10 | C11 | H10 | 121.4° | 120.0° |
| N9 | C10 | C15 | H10 | 121.1° | 120.0° |
| N9 | C10 | C11 | N12 | 34.6° | 180.0° |
| N9 | C10 | C11 | O25 | 146.0° | 0.0° |
| N9 | C10 | C15 | C16 | 178.2° | 65.2° |
| N9 | C10 | C15 | H15 | 58.2° | 54.8° |
| N9 | C10 | C15 | H15A | 61.8° | 174.8° |
| HN9 | N9 | C10 | C11 | 160.4° | 139.9° |
| HN9 | N9 | C10 | C15 | 42.1° | 19.9° |
| HN9 | N9 | C10 | H10 | 80.8° | 100.1° |
| C11 | C10 | C15 | H10 | 118.8° | 120.0° |
| C10 | C11 | N12 | O25 | 179.4° | 180.0° |
| C10 | C11 | N12 | C13 | 173.4° | 180.0° |
| C10 | C11 | N12 | HN12 | 6.6° | 0.0° |
| C11 | C10 | C15 | C16 | 61.7° | 174.8° |
| C11 | C10 | C15 | H15 | 178.4° | 65.2° |
| C11 | C10 | C15 | H15A | 58.4° | 54.8° |
| C15 | C10 | C11 | N12 | 80.9° | 60.0° |
| C15 | C10 | C11 | O25 | 98.5° | 120.0° |
| C10 | C15 | C16 | H15 | 120.0° | 120.0° |
| C10 | C15 | C16 | H15A | 120.0° | 120.0° |
| C10 | C15 | H15 | H15A | 118.8° | 120.0° |
| C10 | C15 | C16 | C17 | 73.4° | 173.9° |
| C10 | C15 | C16 | C18 | 164.3° | 66.1° |
| C10 | C15 | C16 | H16 | 45.1° | 54.0° |
| H10 | C10 | C11 | N12 | 156.0° | 60.0° |
| H10 | C10 | C11 | O25 | 24.6° | 120.0° |
| H10 | C10 | C15 | C16 | 57.1° | 54.9° |
| H10 | C10 | C15 | H15 | 62.9° | 174.8° |
| H10 | C10 | C15 | H15A | 177.1° | 65.1° |
| C11 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C11 | N12 | C13 | C14 | 117.4° | 180.0° |
| C11 | N12 | C13 | H13 | 122.5° | 60.0° |
| C11 | N12 | C13 | H13A | 2.6° | 60.0° |
| O25 | C11 | N12 | C13 | 6.0° | 0.0° |
| O25 | C11 | N12 | HN12 | 174.0° | 180.0° |
| N12 | C13 | C14 | H13 | 120.0° | 120.0° |
| N12 | C13 | C14 | H13A | 120.0° | 120.0° |
| N12 | C13 | H13 | H13A | 119.2° | 120.0° |
| N12 | C13 | C14 | H14 | 180.0° | 60.0° |
| N12 | C13 | C14 | H14A | 60.0° | 60.0° |
| N12 | C13 | C14 | H14B | 60.0° | 180.0° |
| HN12 | N12 | C13 | C14 | 62.6° | 0.0° |
| HN12 | N12 | C13 | H13 | 57.5° | 120.0° |
| HN12 | N12 | C13 | H13A | 177.4° | 120.0° |
| C14 | C13 | H13 | H13A | 119.3° | 120.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 60.0° | 180.0° |
| H13 | C13 | C14 | H14A | 180.0° | 60.0° |
| H13 | C13 | C14 | H14B | 60.0° | 60.0° |
| H13A | C13 | C14 | H14 | 60.0° | 60.0° |
| H13A | C13 | C14 | H14A | 60.0° | 180.0° |
| H13A | C13 | C14 | H14B | 180.0° | 60.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| C16 | C15 | H15 | H15A | 118.7° | 120.0° |
| C15 | C16 | C17 | C18 | 122.7° | 120.0° |
| C15 | C16 | C17 | H16 | 118.1° | 120.0° |
| C15 | C16 | C18 | H16 | 118.1° | 120.0° |
| C15 | C16 | C17 | H17 | 180.0° | 60.0° |
| C15 | C16 | C17 | H17A | 60.0° | 180.0° |
| C15 | C16 | C17 | H17B | 60.0° | 60.0° |
| C15 | C16 | C18 | H18 | 180.0° | 60.0° |
| C15 | C16 | C18 | H18A | 60.0° | 60.0° |
| C15 | C16 | C18 | H18B | 60.0° | 180.0° |
| H15 | C15 | C16 | C17 | 46.7° | 53.9° |
| H15 | C15 | C16 | C18 | 75.7° | 173.9° |
| H15 | C15 | C16 | H16 | 165.1° | 66.0° |
| H15A | C15 | C16 | C17 | 166.6° | 66.1° |
| H15A | C15 | C16 | C18 | 44.3° | 53.9° |
| H15A | C15 | C16 | H16 | 75.0° | 174.0° |
| C17 | C16 | C18 | H16 | 118.5° | 120.0° |
| C16 | C17 | H17 | H17A | 120.0° | 120.1° |
| C16 | C17 | H17 | H17B | 120.0° | 120.0° |
| C16 | C17 | H17A | H17B | 120.0° | 120.0° |
| C17 | C16 | C18 | H18 | 56.6° | 60.0° |
| C17 | C16 | C18 | H18A | 63.4° | 180.0° |
| C17 | C16 | C18 | H18B | 176.6° | 60.0° |
| C18 | C16 | C17 | H17 | 57.3° | 60.0° |
| C18 | C16 | C17 | H17A | 177.3° | 60.0° |
| C18 | C16 | C17 | H17B | 62.7° | 180.0° |
| C16 | C18 | H18 | H18A | 120.0° | 120.0° |
| C16 | C18 | H18 | H18B | 120.0° | 120.1° |
| C16 | C18 | H18A | H18B | 120.0° | 120.0° |
| H16 | C16 | C17 | H17 | 62.0° | 179.9° |
| H16 | C16 | C17 | H17A | 58.1° | 60.0° |
| H16 | C16 | C17 | H17B | 178.1° | 60.0° |
| H16 | C16 | C18 | H18 | 61.9° | 180.0° |
| H16 | C16 | C18 | H18A | 178.1° | 60.0° |
| H16 | C16 | C18 | H18B | 58.2° | 60.0° |
| H17 | C17 | H17A | H17B | 119.9° | 119.9° |
| H18 | C18 | H18A | H18B | 120.0° | 119.9° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.0° |
| C19 | C20 | C21 | H21 | 179.5° | 180.0° |
| H19 | C19 | C20 | C21 | 179.7° | 180.0° |
| H19 | C19 | C20 | H20 | 0.3° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| H20 | C20 | C21 | C22 | 179.5° | 179.9° |
| H20 | C20 | C21 | H21 | 0.5° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | H23 | 179.6° | 179.7° |
| H21 | C21 | C22 | C23 | 179.9° | 180.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| H22 | C22 | C23 | H23 | 0.5° | 0.3° |
