UI1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | HN11 | sing | 1.01Å | 1.00Å | |
| N1 | HN12 | sing | 1.01Å | 1.00Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C2 | H21A | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C31 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N7 | sing | 1.40Å | 1.44Å | |
| C6 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.32Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C8 | O9 | doub | 1.22Å | 1.23Å | |
| C8 | C10 | sing | 1.48Å | 1.50Å | |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C26 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.37Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | N13 | sing | 1.39Å | 1.44Å | |
| C12 | C20 | sing | 1.41Å | 1.44Å | Aromatic |
| N13 | C14 | sing | 1.38Å | 1.42Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | N15 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | N19 | doub | 1.33Å | 1.35Å | Aromatic |
| N15 | C16 | doub | 1.32Å | 1.35Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | N19 | sing | 1.32Å | 1.35Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| C20 | C25 | doub | 1.42Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.41Å | 1.41Å | Aromatic |
| C22 | C27 | sing | 1.48Å | 1.48Å | |
| C23 | C24 | doub | 1.36Å | 1.42Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | sing | 1.41Å | 1.43Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | N28 | doub | 1.30Å | 1.30Å | |
| C27 | N29 | sing | 1.38Å | 1.33Å | |
| N28 | H28 | sing | 0.97Å | 1.00Å | |
| N29 | H291 | sing | 0.97Å | 1.00Å | |
| N29 | H292 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.38Å | 1.43Å | 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) |
| C2 | N1 | HN11 | 109.5° | 111.0° |
| C2 | N1 | HN12 | 109.5° | 111.0° |
| N1 | C2 | C3 | 111.4° | 109.5° |
| N1 | C2 | H21A | 109.0° | 109.5° |
| N1 | C2 | H22 | 109.0° | 109.4° |
| HN11 | N1 | HN12 | 109.5° | 111.0° |
| C3 | C2 | H21A | 109.0° | 109.5° |
| C3 | C2 | H22 | 109.0° | 109.5° |
| C2 | C3 | C4 | 119.5° | 119.9° |
| C2 | C3 | C31 | 120.6° | 119.9° |
| H21A | C2 | H22 | 109.5° | 109.5° |
| C4 | C3 | C31 | 119.8° | 120.1° |
| C3 | C4 | C5 | 119.5° | 120.1° |
| C3 | C4 | H4 | 120.3° | 120.0° |
| C3 | C31 | C30 | 120.8° | 120.1° |
| C3 | C31 | H31 | 119.6° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C6 | C5 | H5 | 119.3° | 120.0° |
| C5 | C6 | N7 | 113.6° | 120.1° |
| C5 | C6 | C30 | 119.6° | 119.9° |
| N7 | C6 | C30 | 126.8° | 120.1° |
| C6 | N7 | C8 | 121.3° | 120.0° |
| C6 | N7 | HN7 | 119.4° | 120.1° |
| C6 | C30 | C31 | 119.0° | 119.9° |
| C6 | C30 | H30 | 120.5° | 120.0° |
| C8 | N7 | HN7 | 119.4° | 119.9° |
| N7 | C8 | O9 | 121.4° | 120.0° |
| N7 | C8 | C10 | 118.4° | 120.0° |
| O9 | C8 | C10 | 120.1° | 120.0° |
| C8 | C10 | C11 | 117.3° | 119.7° |
| C8 | C10 | C26 | 122.1° | 119.7° |
| C11 | C10 | C26 | 120.5° | 120.6° |
| C10 | C11 | C12 | 120.3° | 120.7° |
| C10 | C11 | H11 | 119.8° | 119.6° |
| C10 | C26 | C25 | 119.4° | 119.7° |
| C10 | C26 | H26 | 120.3° | 120.2° |
| C12 | C11 | H11 | 119.8° | 119.7° |
| C11 | C12 | N13 | 118.9° | 120.0° |
| C11 | C12 | C20 | 119.8° | 119.9° |
| N13 | C12 | C20 | 121.3° | 120.1° |
| C12 | N13 | C14 | 123.6° | 120.0° |
| C12 | N13 | H13 | 118.2° | 120.0° |
| C12 | C20 | C21 | 119.2° | 120.9° |
| C12 | C20 | C25 | 120.8° | 119.7° |
| C14 | N13 | H13 | 118.2° | 120.0° |
| N13 | C14 | N15 | 118.2° | 119.3° |
| N13 | C14 | N19 | 121.0° | 119.2° |
| N15 | C14 | N19 | 120.8° | 121.5° |
| C14 | N15 | C16 | 120.8° | 120.8° |
| C14 | N19 | C18 | 120.9° | 120.8° |
| N15 | C16 | C17 | 119.7° | 119.2° |
| N15 | C16 | H16 | 120.2° | 120.4° |
| C17 | C16 | H16 | 120.2° | 120.4° |
| C16 | C17 | C18 | 118.0° | 118.6° |
| C16 | C17 | H17 | 121.0° | 120.7° |
| C18 | C17 | H17 | 121.0° | 120.7° |
| C17 | C18 | N19 | 119.8° | 119.2° |
| C17 | C18 | H18 | 120.1° | 120.4° |
| N19 | C18 | H18 | 120.1° | 120.4° |
| C21 | C20 | C25 | 119.9° | 119.5° |
| C20 | C21 | C22 | 120.2° | 119.5° |
| C20 | C21 | H21 | 119.9° | 120.3° |
| C20 | C25 | C24 | 119.7° | 119.7° |
| C20 | C25 | C26 | 119.2° | 119.5° |
| C22 | C21 | H21 | 119.9° | 120.2° |
| C21 | C22 | C23 | 120.3° | 120.6° |
| C21 | C22 | C27 | 117.3° | 119.7° |
| C23 | C22 | C27 | 122.4° | 119.7° |
| C22 | C23 | C24 | 119.8° | 120.8° |
| C22 | C23 | H23 | 120.1° | 119.6° |
| C22 | C27 | N28 | 119.8° | 120.0° |
| C22 | C27 | N29 | 120.8° | 120.0° |
| C24 | C23 | H23 | 120.1° | 119.6° |
| C23 | C24 | C25 | 120.1° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C25 | C24 | H24 | 119.9° | 120.0° |
| C24 | C25 | C26 | 121.1° | 120.9° |
| C25 | C26 | H26 | 120.3° | 120.1° |
| N28 | C27 | N29 | 119.4° | 120.0° |
| C27 | N28 | H28 | 112.0° | 120.0° |
| C27 | N29 | H291 | 120.0° | 120.0° |
| C27 | N29 | H292 | 120.0° | 120.0° |
| H291 | N29 | H292 | 120.0° | 120.0° |
| C31 | C30 | H30 | 120.5° | 120.0° |
| C30 | C31 | H31 | 119.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN11 | HN12 | 120.0° | 124.0° |
| N1 | C2 | C3 | H21A | 120.3° | 120.0° |
| N1 | C2 | C3 | H22 | 120.3° | 119.9° |
| N1 | C2 | H21A | H22 | 119.2° | 120.0° |
| N1 | C2 | C3 | C4 | 74.4° | 90.0° |
| N1 | C2 | C3 | C31 | 106.0° | 90.2° |
| HN11 | N1 | C2 | C3 | 180.0° | 180.0° |
| HN11 | N1 | C2 | H21A | 59.8° | 60.0° |
| HN11 | N1 | C2 | H22 | 59.7° | 60.0° |
| HN12 | N1 | C2 | C3 | 60.0° | 56.1° |
| HN12 | N1 | C2 | H21A | 60.2° | 63.9° |
| HN12 | N1 | C2 | H22 | 179.7° | 176.0° |
| C3 | C2 | H21A | H22 | 119.1° | 120.0° |
| C2 | C3 | C4 | C31 | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 179.8° | 180.0° |
| C2 | C3 | C4 | H4 | 0.2° | 0.0° |
| C2 | C3 | C31 | C30 | 179.5° | 179.7° |
| C2 | C3 | C31 | H31 | 0.5° | 0.1° |
| H21A | C2 | C3 | C4 | 45.9° | 30.0° |
| H21A | C2 | C3 | C31 | 133.8° | 149.7° |
| H22 | C2 | C3 | C4 | 165.3° | 150.0° |
| H22 | C2 | C3 | C31 | 14.3° | 29.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C31 | C30 | 0.2° | 0.5° |
| C4 | C3 | C31 | H31 | 179.9° | 179.7° |
| C31 | C3 | C4 | C5 | 0.1° | 0.2° |
| C31 | C3 | C4 | H4 | 179.9° | 179.8° |
| C3 | C31 | C30 | C6 | 0.4° | 0.5° |
| C3 | C31 | C30 | H31 | 180.0° | 179.8° |
| C3 | C31 | C30 | H30 | 179.6° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N7 | 179.1° | 179.9° |
| C4 | C5 | C6 | C30 | 0.1° | 0.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | N7 | C30 | 178.9° | 179.9° |
| C5 | C6 | N7 | C8 | 106.8° | 153.9° |
| C5 | C6 | N7 | HN7 | 73.2° | 26.0° |
| C5 | C6 | C30 | C31 | 0.4° | 0.2° |
| C5 | C6 | C30 | H30 | 179.6° | 180.0° |
| H5 | C5 | C6 | N7 | 0.9° | 0.1° |
| H5 | C5 | C6 | C30 | 179.9° | 180.0° |
| C6 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C6 | N7 | C8 | O9 | 3.2° | 5.8° |
| C6 | N7 | C8 | C10 | 172.8° | 174.1° |
| N7 | C6 | C30 | C31 | 179.2° | 179.7° |
| N7 | C6 | C30 | H30 | 0.8° | 0.0° |
| C30 | C6 | N7 | C8 | 74.4° | 26.2° |
| C30 | C6 | N7 | HN7 | 105.6° | 154.0° |
| C6 | C30 | C31 | H30 | 180.0° | 179.7° |
| C6 | C30 | C31 | H31 | 179.6° | 179.7° |
| N7 | C8 | O9 | C10 | 176.0° | 179.9° |
| N7 | C8 | C10 | C11 | 174.0° | 0.1° |
| N7 | C8 | C10 | C26 | 3.2° | 179.7° |
| HN7 | N7 | C8 | O9 | 176.8° | 174.1° |
| HN7 | N7 | C8 | C10 | 7.2° | 6.0° |
| O9 | C8 | C10 | C11 | 2.1° | 180.0° |
| O9 | C8 | C10 | C26 | 179.3° | 0.2° |
| C8 | C10 | C11 | C26 | 177.3° | 179.8° |
| C8 | C10 | C11 | C12 | 176.2° | 180.0° |
| C8 | C10 | C11 | H11 | 3.8° | 0.0° |
| C8 | C10 | C26 | C25 | 176.5° | 179.7° |
| C8 | C10 | C26 | H26 | 3.5° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | N13 | 177.0° | 180.0° |
| C10 | C11 | C12 | C20 | 0.3° | 0.1° |
| C11 | C10 | C26 | C25 | 0.7° | 0.5° |
| C11 | C10 | C26 | H26 | 179.4° | 179.6° |
| C26 | C10 | C11 | C12 | 1.1° | 0.3° |
| C26 | C10 | C11 | H11 | 178.9° | 179.8° |
| C10 | C26 | C25 | C20 | 0.4° | 0.5° |
| C10 | C26 | C25 | C24 | 179.9° | 179.7° |
| C10 | C26 | C25 | H26 | 180.0° | 179.8° |
| C11 | C12 | N13 | C20 | 177.3° | 179.9° |
| C11 | C12 | N13 | C14 | 63.0° | 35.0° |
| C11 | C12 | N13 | H13 | 117.0° | 145.0° |
| C11 | C12 | C20 | C21 | 179.0° | 180.0° |
| C11 | C12 | C20 | C25 | 0.8° | 0.1° |
| H11 | C11 | C12 | N13 | 3.0° | 0.1° |
| H11 | C11 | C12 | C20 | 179.7° | 180.0° |
| C12 | N13 | C14 | H13 | 180.0° | 180.0° |
| C12 | N13 | C14 | N15 | 175.3° | 175.4° |
| C12 | N13 | C14 | N19 | 5.6° | 4.8° |
| N13 | C12 | C20 | C21 | 1.7° | 0.1° |
| N13 | C12 | C20 | C25 | 178.1° | 180.0° |
| C20 | C12 | N13 | C14 | 119.7° | 144.9° |
| C20 | C12 | N13 | H13 | 60.3° | 35.1° |
| C12 | C20 | C21 | C25 | 179.8° | 180.0° |
| C12 | C20 | C21 | C22 | 179.8° | 180.0° |
| C12 | C20 | C21 | H21 | 0.2° | 0.1° |
| C12 | C20 | C25 | C24 | 179.3° | 179.9° |
| C12 | C20 | C25 | C26 | 1.2° | 0.3° |
| N13 | C14 | N15 | N19 | 179.1° | 179.7° |
| N13 | C14 | N15 | C16 | 179.1° | 180.0° |
| N13 | C14 | N19 | C18 | 178.9° | 179.7° |
| H13 | N13 | C14 | N15 | 4.7° | 4.6° |
| H13 | N13 | C14 | N19 | 174.4° | 175.2° |
| C14 | N15 | C16 | C17 | 0.4° | 0.1° |
| C14 | N15 | C16 | H16 | 179.6° | 180.0° |
| N15 | C14 | N19 | C18 | 0.1° | 0.6° |
| N19 | C14 | N15 | C16 | 0.0° | 0.2° |
| C14 | N19 | C18 | C17 | 0.1° | 0.6° |
| C14 | N19 | C18 | H18 | 179.9° | 179.7° |
| N15 | C16 | C17 | H16 | 180.0° | 179.9° |
| N15 | C16 | C17 | C18 | 0.6° | 0.1° |
| N15 | C16 | C17 | H17 | 179.4° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | N19 | 0.5° | 0.3° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| H16 | C16 | C17 | C18 | 179.4° | 180.0° |
| H16 | C16 | C17 | H17 | 0.6° | 0.1° |
| C17 | C18 | N19 | H18 | 180.0° | 179.7° |
| H17 | C17 | C18 | N19 | 179.5° | 179.7° |
| H17 | C17 | C18 | H18 | 0.5° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.3° | 0.1° |
| C20 | C21 | C22 | C27 | 179.9° | 180.0° |
| C21 | C20 | C25 | C24 | 0.9° | 0.0° |
| C21 | C20 | C25 | C26 | 178.6° | 179.8° |
| C25 | C20 | C21 | C22 | 0.4° | 0.1° |
| C25 | C20 | C21 | H21 | 179.6° | 180.0° |
| C20 | C25 | C24 | C23 | 0.6° | 0.1° |
| C20 | C25 | C24 | C26 | 179.5° | 179.8° |
| C20 | C25 | C24 | H24 | 179.4° | 179.9° |
| C20 | C25 | C26 | H26 | 179.5° | 179.7° |
| C21 | C22 | C23 | C27 | 179.8° | 179.9° |
| C21 | C22 | C23 | C24 | 0.6° | 0.1° |
| C21 | C22 | C23 | H23 | 179.4° | 179.9° |
| C21 | C22 | C27 | N28 | 1.8° | 0.0° |
| C21 | C22 | C27 | N29 | 178.3° | 179.9° |
| H21 | C21 | C22 | C23 | 179.7° | 180.0° |
| H21 | C21 | C22 | C27 | 0.1° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| C23 | C22 | C27 | N28 | 178.5° | 179.9° |
| C23 | C22 | C27 | N29 | 1.5° | 0.0° |
| C27 | C22 | C23 | C24 | 179.7° | 180.0° |
| C27 | C22 | C23 | H23 | 0.3° | 0.0° |
| C22 | C27 | N28 | N29 | 180.0° | 179.9° |
| C22 | C27 | N28 | H28 | 180.0° | 180.0° |
| C22 | C27 | N29 | H291 | 179.9° | 0.1° |
| C22 | C27 | N29 | H292 | 0.0° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 178.8° | 179.7° |
| H23 | C23 | C24 | C25 | 179.9° | 180.0° |
| H23 | C23 | C24 | H24 | 0.1° | 0.0° |
| C24 | C25 | C26 | H26 | 0.0° | 0.1° |
| H24 | C24 | C25 | C26 | 1.2° | 0.3° |
| N28 | C27 | N29 | H291 | 0.0° | 180.0° |
| N28 | C27 | N29 | H292 | 180.0° | 0.1° |
| N29 | C27 | N28 | H28 | 0.0° | 0.0° |
| C27 | N29 | H291 | H292 | 180.0° | 179.9° |
| H30 | C30 | C31 | H31 | 0.4° | 0.1° |
