UNT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.26Å | |
| O3 | C2 | sing | 1.34Å | 1.26Å | |
| C2 | C4 | sing | 1.51Å | 1.53Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C10 | sing | 1.53Å | 1.53Å | |
| C4 | N5 | sing | 1.47Å | 1.45Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N5 | N6 | sing | 1.29Å | 1.34Å | Aromatic |
| N5 | N9 | sing | 1.29Å | 1.34Å | Aromatic |
| N6 | C7 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N9 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.51Å | 1.47Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | N21 | sing | 1.34Å | 1.37Å | Aromatic |
| C20 | C24 | doub | 1.35Å | 1.38Å | Aromatic |
| N21 | C22 | doub | 1.31Å | 1.31Å | Aromatic |
| C22 | O23 | sing | 1.34Å | 1.36Å | Aromatic |
| C22 | C26 | sing | 1.48Å | 1.44Å | Aromatic |
| C24 | O23 | sing | 1.35Å | 1.36Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.48Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C31 | C26 | doub | 1.40Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C31 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 128.5° | 120.0° |
| O1 | C2 | C4 | 113.8° | 120.0° |
| O3 | C2 | C4 | 117.7° | 120.0° |
| C2 | O3 | HO3 | 109.5° | 117.0° |
| C2 | C4 | C10 | 104.9° | 109.5° |
| C2 | C4 | N5 | 107.3° | 109.5° |
| C2 | C4 | H4 | 114.5° | 109.5° |
| C10 | C4 | N5 | 111.5° | 109.5° |
| C10 | C4 | H4 | 110.5° | 109.5° |
| C4 | C10 | C11 | 107.2° | 109.5° |
| C4 | C10 | H10 | 110.2° | 109.5° |
| C4 | C10 | H10A | 110.2° | 109.4° |
| N5 | C4 | H4 | 108.2° | 109.4° |
| C4 | N5 | N6 | 119.6° | 124.6° |
| C4 | N5 | N9 | 121.7° | 124.6° |
| N6 | N5 | N9 | 118.6° | 110.8° |
| N5 | N6 | C7 | 100.9° | 108.7° |
| N5 | N9 | C8 | 101.2° | 108.7° |
| N6 | C7 | C8 | 109.9° | 105.9° |
| N6 | C7 | H7 | 125.0° | 127.0° |
| C8 | C7 | H7 | 125.0° | 127.1° |
| C7 | C8 | N9 | 109.4° | 105.9° |
| C7 | C8 | H8 | 125.3° | 127.0° |
| N9 | C8 | H8 | 125.3° | 127.1° |
| C11 | C10 | H10 | 110.2° | 109.4° |
| C11 | C10 | H10A | 110.2° | 109.5° |
| C10 | C11 | C12 | 119.4° | 120.0° |
| C10 | C11 | C16 | 121.7° | 120.0° |
| H10 | C10 | H10A | 108.7° | 109.5° |
| C12 | C11 | C16 | 118.9° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C11 | C16 | C15 | 120.4° | 120.0° |
| C11 | C16 | H16 | 119.8° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.5° | 120.0° |
| C12 | C13 | H13 | 119.7° | 120.0° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | C15 | 119.1° | 120.0° |
| C13 | C14 | C17 | 117.4° | 120.0° |
| C15 | C14 | C17 | 123.5° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C14 | C17 | C18 | 112.8° | 109.5° |
| C14 | C17 | H17 | 108.4° | 109.5° |
| C14 | C17 | H17A | 108.4° | 109.5° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C18 | C17 | H17 | 108.4° | 109.4° |
| C18 | C17 | H17A | 108.4° | 109.4° |
| C17 | C18 | C19 | 109.6° | 109.5° |
| C17 | C18 | H18 | 109.4° | 109.4° |
| C17 | C18 | H18A | 109.4° | 109.5° |
| H17 | C17 | H17A | 110.6° | 109.5° |
| C19 | C18 | H18 | 109.4° | 109.4° |
| C19 | C18 | H18A | 109.4° | 109.5° |
| C18 | C19 | C20 | 111.3° | 109.4° |
| C18 | C19 | H19 | 108.9° | 109.4° |
| C18 | C19 | H19A | 108.9° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| C20 | C19 | H19 | 108.9° | 109.5° |
| C20 | C19 | H19A | 108.9° | 109.5° |
| C19 | C20 | N21 | 120.7° | 126.1° |
| C19 | C20 | C24 | 129.8° | 126.1° |
| H19 | C19 | H19A | 110.0° | 109.6° |
| N21 | C20 | C24 | 109.5° | 107.8° |
| C20 | N21 | C22 | 103.5° | 108.6° |
| C20 | C24 | O23 | 108.1° | 107.3° |
| C20 | C24 | C25 | 135.1° | 126.3° |
| N21 | C22 | O23 | 115.2° | 108.5° |
| N21 | C22 | C26 | 129.7° | 125.7° |
| O23 | C22 | C26 | 115.1° | 125.8° |
| C22 | O23 | C24 | 103.7° | 107.7° |
| C22 | C26 | C31 | 119.9° | 120.2° |
| C22 | C26 | C27 | 120.1° | 120.2° |
| O23 | C24 | C25 | 116.8° | 126.3° |
| C24 | C25 | H25 | 109.5° | 109.5° |
| C24 | C25 | H25A | 109.5° | 109.5° |
| C24 | C25 | H25B | 109.5° | 109.4° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.4° | 109.4° |
| H25A | C25 | H25B | 109.5° | 109.5° |
| C31 | C26 | C27 | 120.0° | 119.7° |
| C26 | C31 | C30 | 119.8° | 119.8° |
| C26 | C31 | H31 | 120.1° | 120.0° |
| C26 | C27 | C28 | 120.3° | 119.9° |
| C26 | C27 | H27 | 119.9° | 120.1° |
| C28 | C27 | H27 | 119.8° | 120.1° |
| C27 | C28 | C29 | 119.6° | 120.2° |
| C27 | C28 | H28 | 120.2° | 119.9° |
| C29 | C28 | H28 | 120.2° | 119.9° |
| C28 | C29 | C30 | 120.3° | 120.3° |
| C28 | C29 | H29 | 119.9° | 119.9° |
| C30 | C29 | H29 | 119.8° | 119.8° |
| C29 | C30 | C31 | 120.0° | 120.1° |
| C29 | C30 | H30 | 120.0° | 119.9° |
| C31 | C30 | H30 | 120.0° | 119.9° |
| C30 | C31 | H31 | 120.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 178.7° | 179.8° |
| O1 | C2 | O3 | HO3 | 0.0° | 0.1° |
| O1 | C2 | C4 | C10 | 84.5° | 32.7° |
| O1 | C2 | C4 | N5 | 156.7° | 87.3° |
| O1 | C2 | C4 | H4 | 36.7° | 152.7° |
| O3 | C2 | C4 | C10 | 96.6° | 147.5° |
| O3 | C2 | C4 | N5 | 22.2° | 92.5° |
| O3 | C2 | C4 | H4 | 142.2° | 27.4° |
| C4 | C2 | O3 | HO3 | 178.7° | 179.7° |
| C2 | C4 | C10 | N5 | 115.9° | 120.0° |
| C2 | C4 | C10 | H4 | 123.8° | 120.0° |
| C2 | C4 | N5 | H4 | 124.0° | 120.0° |
| C2 | C4 | N5 | N6 | 90.9° | 120.0° |
| C2 | C4 | N5 | N9 | 89.6° | 59.7° |
| C2 | C4 | C10 | C11 | 165.0° | 174.6° |
| C2 | C4 | C10 | H10 | 75.0° | 65.4° |
| C2 | C4 | C10 | H10A | 45.0° | 54.6° |
| C10 | C4 | N5 | H4 | 121.7° | 120.0° |
| C10 | C4 | N5 | N6 | 154.8° | 120.0° |
| C10 | C4 | N5 | N9 | 24.7° | 60.3° |
| C4 | C10 | C11 | H10 | 120.0° | 120.0° |
| C4 | C10 | C11 | H10A | 120.0° | 120.0° |
| C4 | C10 | H10 | H10A | 120.9° | 120.0° |
| C4 | C10 | C11 | C12 | 75.3° | 83.8° |
| C4 | C10 | C11 | C16 | 104.2° | 95.9° |
| C4 | N5 | N6 | N9 | 179.5° | 179.7° |
| C4 | N5 | N6 | C7 | 179.9° | 180.0° |
| C4 | N5 | N9 | C8 | 179.8° | 179.8° |
| N5 | C4 | C10 | C11 | 79.2° | 65.4° |
| N5 | C4 | C10 | H10 | 40.8° | 54.6° |
| N5 | C4 | C10 | H10A | 160.8° | 174.6° |
| H4 | C4 | N5 | N6 | 33.1° | 0.0° |
| H4 | C4 | N5 | N9 | 146.4° | 179.6° |
| H4 | C4 | C10 | C11 | 41.2° | 54.6° |
| H4 | C4 | C10 | H10 | 161.2° | 174.6° |
| H4 | C4 | C10 | H10A | 78.8° | 65.4° |
| N5 | N6 | C7 | C8 | 0.2° | 0.0° |
| N5 | N6 | C7 | H7 | 179.7° | 180.0° |
| N6 | N5 | N9 | C8 | 0.3° | 0.5° |
| N9 | N5 | N6 | C7 | 0.3° | 0.3° |
| N5 | N9 | C8 | C7 | 0.1° | 0.4° |
| N5 | N9 | C8 | H8 | 179.9° | 179.8° |
| N6 | C7 | C8 | H7 | 180.0° | 180.0° |
| N6 | C7 | C8 | N9 | 0.1° | 0.2° |
| N6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C8 | N9 | H8 | 180.0° | 179.8° |
| H7 | C7 | C8 | N9 | 179.9° | 179.7° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| C11 | C10 | H10 | H10A | 120.9° | 120.0° |
| C10 | C11 | C12 | C16 | 179.5° | 179.7° |
| C10 | C11 | C12 | C13 | 179.6° | 180.0° |
| C10 | C11 | C12 | H12 | 0.4° | 0.1° |
| C10 | C11 | C16 | C15 | 179.5° | 179.8° |
| C10 | C11 | C16 | H16 | 0.5° | 0.0° |
| H10 | C10 | C11 | C12 | 164.7° | 156.2° |
| H10 | C10 | C11 | C16 | 15.8° | 24.1° |
| H10A | C10 | C11 | C12 | 44.7° | 36.1° |
| H10A | C10 | C11 | C16 | 135.8° | 144.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.5° |
| C12 | C11 | C16 | H16 | 180.0° | 179.7° |
| C16 | C11 | C12 | C13 | 0.1° | 0.3° |
| C16 | C11 | C12 | H12 | 179.9° | 179.8° |
| C11 | C16 | C15 | C14 | 0.0° | 0.4° |
| C11 | C16 | C15 | H16 | 180.0° | 179.8° |
| C11 | C16 | C15 | H15 | 180.0° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | C17 | 180.0° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| C13 | C14 | C15 | C17 | 179.9° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.2° |
| C13 | C14 | C15 | H15 | 179.9° | 179.9° |
| C13 | C14 | C17 | C18 | 178.3° | 90.0° |
| C13 | C14 | C17 | H17 | 58.3° | 150.0° |
| C13 | C14 | C17 | H17A | 61.7° | 29.9° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | H16 | 180.0° | 179.8° |
| C15 | C14 | C17 | C18 | 1.6° | 90.0° |
| C15 | C14 | C17 | H17 | 121.6° | 29.9° |
| C15 | C14 | C17 | H17A | 118.4° | 150.0° |
| C17 | C14 | C15 | C16 | 179.9° | 179.9° |
| C17 | C14 | C15 | H15 | 0.1° | 0.0° |
| C14 | C17 | C18 | H17 | 120.0° | 120.0° |
| C14 | C17 | C18 | H17A | 120.0° | 120.0° |
| C14 | C17 | H17 | H17A | 118.6° | 120.1° |
| C14 | C17 | C18 | C19 | 164.7° | 180.0° |
| C14 | C17 | C18 | H18 | 44.7° | 60.0° |
| C14 | C17 | C18 | H18A | 75.3° | 60.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.1° |
| C18 | C17 | H17 | H17A | 118.6° | 119.9° |
| C17 | C18 | C19 | H18 | 120.0° | 119.9° |
| C17 | C18 | C19 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18A | 119.9° | 120.0° |
| C17 | C18 | C19 | C20 | 105.2° | 180.0° |
| C17 | C18 | C19 | H19 | 134.8° | 60.1° |
| C17 | C18 | C19 | H19A | 14.8° | 60.0° |
| H17 | C17 | C18 | C19 | 75.3° | 60.0° |
| H17 | C17 | C18 | H18 | 164.7° | 179.9° |
| H17 | C17 | C18 | H18A | 44.7° | 60.1° |
| H17A | C17 | C18 | C19 | 44.7° | 60.0° |
| H17A | C17 | C18 | H18 | 75.3° | 60.0° |
| H17A | C17 | C18 | H18A | 164.7° | 180.0° |
| C19 | C18 | H18 | H18A | 119.9° | 120.1° |
| C18 | C19 | C20 | H19 | 120.0° | 119.9° |
| C18 | C19 | C20 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19A | 119.3° | 120.0° |
| C18 | C19 | C20 | N21 | 119.0° | 90.1° |
| C18 | C19 | C20 | C24 | 61.7° | 90.4° |
| H18 | C18 | C19 | C20 | 14.8° | 60.1° |
| H18 | C18 | C19 | H19 | 105.2° | 180.0° |
| H18 | C18 | C19 | H19A | 134.8° | 59.9° |
| H18A | C18 | C19 | C20 | 134.8° | 60.0° |
| H18A | C18 | C19 | H19 | 14.8° | 59.9° |
| H18A | C18 | C19 | H19A | 105.2° | 180.0° |
| C20 | C19 | H19 | H19A | 119.3° | 120.1° |
| C19 | C20 | N21 | C24 | 179.4° | 179.6° |
| C19 | C20 | N21 | C22 | 179.8° | 180.0° |
| C19 | C20 | C24 | O23 | 179.9° | 179.9° |
| C19 | C20 | C24 | C25 | 0.5° | 0.1° |
| H19 | C19 | C20 | N21 | 121.0° | 29.8° |
| H19 | C19 | C20 | C24 | 58.3° | 149.7° |
| H19A | C19 | C20 | N21 | 1.0° | 150.0° |
| H19A | C19 | C20 | C24 | 178.3° | 29.6° |
| C20 | N21 | C22 | O23 | 0.1° | 0.1° |
| C20 | N21 | C22 | C26 | 178.5° | 179.9° |
| N21 | C20 | C24 | O23 | 0.6° | 0.5° |
| N21 | C20 | C24 | C25 | 179.9° | 179.7° |
| C24 | C20 | N21 | C22 | 0.4° | 0.3° |
| C20 | C24 | O23 | C22 | 0.5° | 0.4° |
| C20 | C24 | O23 | C25 | 179.7° | 179.8° |
| C20 | C24 | C25 | H25 | 179.6° | 89.9° |
| C20 | C24 | C25 | H25A | 59.6° | 150.0° |
| C20 | C24 | C25 | H25B | 60.4° | 30.0° |
| N21 | C22 | O23 | C26 | 178.7° | 180.0° |
| N21 | C22 | O23 | C24 | 0.3° | 0.2° |
| N21 | C22 | C26 | C31 | 3.5° | 0.2° |
| N21 | C22 | C26 | C27 | 177.5° | 179.9° |
| C22 | O23 | C24 | C25 | 179.8° | 179.8° |
| O23 | C22 | C26 | C31 | 175.0° | 179.7° |
| O23 | C22 | C26 | C27 | 4.0° | 0.1° |
| C26 | C22 | O23 | C24 | 178.4° | 179.8° |
| C22 | C26 | C31 | C27 | 179.0° | 179.8° |
| C22 | C26 | C27 | C28 | 179.4° | 180.0° |
| C22 | C26 | C27 | H27 | 0.6° | 0.0° |
| C22 | C26 | C31 | C30 | 179.6° | 179.8° |
| C22 | C26 | C31 | H31 | 0.4° | 0.1° |
| O23 | C24 | C25 | H25 | 0.0° | 89.9° |
| O23 | C24 | C25 | H25A | 120.0° | 30.3° |
| O23 | C24 | C25 | H25B | 120.0° | 150.2° |
| C24 | C25 | H25 | H25A | 120.0° | 120.1° |
| C24 | C25 | H25 | H25B | 120.0° | 119.9° |
| C24 | C25 | H25A | H25B | 120.0° | 119.9° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
| C31 | C26 | C27 | C28 | 0.4° | 0.1° |
| C31 | C26 | C27 | H27 | 179.6° | 179.8° |
| C26 | C31 | C30 | C29 | 0.5° | 0.5° |
| C26 | C31 | C30 | H31 | 180.0° | 179.9° |
| C26 | C31 | C30 | H30 | 179.5° | 179.7° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.1° |
| C26 | C27 | C28 | H28 | 180.0° | 180.0° |
| C27 | C26 | C31 | C30 | 0.6° | 0.4° |
| C27 | C26 | C31 | H31 | 179.4° | 179.7° |
| C27 | C28 | C29 | H28 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.0° |
| C27 | C28 | C29 | H29 | 179.9° | 180.0° |
| H27 | C27 | C28 | C29 | 180.0° | 180.0° |
| H27 | C27 | C28 | H28 | 0.0° | 0.0° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.1° | 0.3° |
| C28 | C29 | C30 | H30 | 179.9° | 179.9° |
| H28 | C28 | C29 | C30 | 179.9° | 180.0° |
| H28 | C28 | C29 | H29 | 0.1° | 0.0° |
| C29 | C30 | C31 | H30 | 180.0° | 179.8° |
| C29 | C30 | C31 | H31 | 179.5° | 179.7° |
| H29 | C29 | C30 | C31 | 179.8° | 179.7° |
| H29 | C29 | C30 | H30 | 0.1° | 0.1° |
| H30 | C30 | C31 | H31 | 0.5° | 0.1° |
