LUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.51Å | 1.48Å | |
| C20 | N9 | doub | 1.30Å | 1.28Å | Aromatic |
| C20 | O | sing | 1.35Å | 1.37Å | Aromatic |
| C18 | N7 | sing | 1.47Å | 1.46Å | |
| C16 | N7 | sing | 1.47Å | 1.48Å | |
| C16 | C14 | sing | 1.51Å | 1.50Å | |
| N9 | N8 | sing | 1.29Å | 1.41Å | Aromatic |
| O | C19 | sing | 1.35Å | 1.36Å | Aromatic |
| C15 | N5 | sing | 1.47Å | 1.46Å | |
| N7 | C17 | sing | 1.47Å | 1.47Å | |
| C14 | N5 | sing | 1.35Å | 1.35Å | Aromatic |
| C14 | C13 | doub | 1.35Å | 1.37Å | Aromatic |
| N8 | C19 | doub | 1.32Å | 1.28Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.37Å | Aromatic |
| C19 | C2 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| N6 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N | sing | 1.35Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| N | C1 | doub | 1.30Å | 1.32Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.47Å | |
| C3 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.48Å | |
| C1 | N1 | sing | 1.36Å | 1.38Å | Aromatic |
| C11 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| N1 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| N4 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N2 | sing | 1.39Å | 1.41Å | |
| C6 | C5 | sing | 1.41Å | 1.46Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| C8 | N2 | sing | 1.39Å | 1.39Å | |
| C8 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C9 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | N9 | 129.1° | 126.2° |
| C21 | C20 | O | 118.5° | 126.1° |
| C20 | C21 | H10 | 109.5° | 109.5° |
| C20 | C21 | H11 | 109.4° | 109.5° |
| C20 | C21 | H12 | 109.5° | 109.4° |
| N9 | C20 | O | 112.3° | 107.7° |
| C20 | N9 | N8 | 106.3° | 109.6° |
| C20 | O | C19 | 102.6° | 106.3° |
| C18 | N7 | C16 | 110.4° | 111.0° |
| C18 | N7 | C17 | 109.5° | 110.9° |
| N7 | C18 | H20 | 109.5° | 109.5° |
| N7 | C18 | H21 | 109.5° | 109.5° |
| N7 | C18 | H22 | 109.5° | 109.4° |
| N7 | C16 | C14 | 114.2° | 109.5° |
| C16 | N7 | C17 | 111.9° | 111.0° |
| N7 | C16 | H8 | 108.3° | 109.5° |
| N7 | C16 | H9 | 108.3° | 109.6° |
| C16 | C14 | N5 | 127.5° | 126.0° |
| C16 | C14 | C13 | 125.9° | 126.0° |
| C14 | C16 | H8 | 108.3° | 109.4° |
| C14 | C16 | H9 | 108.3° | 109.4° |
| N9 | N8 | C19 | 106.2° | 109.2° |
| O | C19 | N8 | 112.5° | 107.2° |
| O | C19 | C2 | 118.2° | 126.4° |
| C15 | N5 | C14 | 129.1° | 125.9° |
| C15 | N5 | N6 | 118.7° | 125.9° |
| N5 | C15 | H5 | 109.5° | 109.4° |
| N5 | C15 | H6 | 109.5° | 109.5° |
| N5 | C15 | H7 | 109.5° | 109.5° |
| N7 | C17 | H23 | 109.5° | 109.4° |
| N7 | C17 | H24 | 109.5° | 109.4° |
| N7 | C17 | H25 | 109.5° | 109.5° |
| N5 | C14 | C13 | 106.6° | 108.0° |
| C14 | N5 | N6 | 112.1° | 108.1° |
| C14 | C13 | C12 | 105.9° | 107.8° |
| C14 | C13 | H4 | 127.0° | 126.1° |
| N8 | C19 | C2 | 129.2° | 126.4° |
| N5 | N6 | C12 | 104.2° | 108.1° |
| C19 | C2 | N | 121.6° | 126.4° |
| C19 | C2 | C3 | 128.4° | 126.5° |
| C13 | C12 | N6 | 111.0° | 107.9° |
| C13 | C12 | C11 | 128.0° | 126.1° |
| C12 | C13 | H4 | 127.1° | 126.0° |
| N6 | C12 | C11 | 120.7° | 126.0° |
| N | C2 | C3 | 109.9° | 107.1° |
| C2 | N | C1 | 106.8° | 109.8° |
| C2 | C3 | C7 | 136.4° | 133.5° |
| C2 | C3 | N1 | 104.7° | 106.3° |
| N | C1 | C | 125.3° | 125.1° |
| N | C1 | N1 | 110.9° | 109.8° |
| C12 | C11 | N4 | 115.3° | 120.5° |
| C12 | C11 | C10 | 121.6° | 120.5° |
| C7 | C3 | N1 | 118.9° | 120.2° |
| C3 | C7 | C6 | 120.4° | 119.0° |
| C3 | C7 | H1 | 119.8° | 120.5° |
| C3 | N1 | C1 | 107.7° | 107.1° |
| C3 | N1 | C4 | 121.2° | 120.2° |
| C | C1 | N1 | 123.8° | 125.1° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.4° |
| C1 | C | H17 | 109.5° | 109.4° |
| C1 | N1 | C4 | 131.1° | 132.7° |
| N4 | C11 | C10 | 122.2° | 119.0° |
| C11 | N4 | C8 | 116.4° | 120.6° |
| C11 | C10 | C9 | 116.3° | 118.4° |
| C11 | C10 | H3 | 121.9° | 120.8° |
| C7 | C6 | N2 | 127.8° | 120.4° |
| C7 | C6 | C5 | 118.6° | 119.3° |
| C6 | C7 | H1 | 119.8° | 120.5° |
| N1 | C4 | C5 | 120.2° | 120.8° |
| N1 | C4 | H14 | 119.9° | 119.5° |
| N4 | C8 | N2 | 117.7° | 119.1° |
| N4 | C8 | N3 | 126.2° | 121.7° |
| C10 | C9 | N3 | 123.6° | 119.3° |
| C10 | C9 | H2 | 118.2° | 120.3° |
| C9 | C10 | H3 | 121.8° | 120.8° |
| N2 | C6 | C5 | 113.5° | 120.3° |
| C6 | N2 | C8 | 130.6° | 120.0° |
| C6 | N2 | H18 | 114.7° | 120.0° |
| C6 | C5 | C4 | 120.5° | 120.4° |
| C6 | C5 | H13 | 119.7° | 119.7° |
| C4 | C5 | H13 | 119.8° | 119.8° |
| C5 | C4 | H14 | 119.9° | 119.6° |
| N2 | C8 | N3 | 115.8° | 119.1° |
| C8 | N2 | H18 | 114.7° | 120.0° |
| C8 | N3 | C9 | 115.3° | 120.9° |
| N3 | C9 | H2 | 118.2° | 120.3° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H7 | 109.5° | 109.4° |
| H6 | C15 | H7 | 109.4° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.4° | 109.5° |
| H20 | C18 | H22 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.4° |
| H23 | C17 | H24 | 109.5° | 109.5° |
| H23 | C17 | H25 | 109.4° | 109.5° |
| H24 | C17 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | N9 | O | 176.3° | 179.9° |
| C21 | C20 | N9 | N8 | 178.6° | 180.0° |
| C21 | C20 | O | C19 | 178.4° | 179.9° |
| C20 | C21 | H10 | H11 | 120.0° | 120.0° |
| C20 | C21 | H10 | H12 | 120.0° | 120.0° |
| C20 | C21 | H11 | H12 | 120.0° | 119.9° |
| N9 | C20 | O | C19 | 1.6° | 0.2° |
| C20 | N9 | N8 | C19 | 2.0° | 0.1° |
| N9 | C20 | C21 | H10 | 0.0° | 90.0° |
| N9 | C20 | C21 | H11 | 120.0° | 150.0° |
| N9 | C20 | C21 | H12 | 120.0° | 30.0° |
| O | C20 | N9 | N8 | 2.3° | 0.1° |
| C20 | O | C19 | N8 | 0.2° | 0.3° |
| C20 | O | C19 | C2 | 177.6° | 180.0° |
| O | C20 | C21 | H10 | 176.1° | 89.9° |
| O | C20 | C21 | H11 | 56.1° | 30.1° |
| O | C20 | C21 | H12 | 63.9° | 150.0° |
| C18 | N7 | C16 | C17 | 122.2° | 123.9° |
| C18 | N7 | C16 | C14 | 179.9° | 170.0° |
| C18 | N7 | C16 | H8 | 59.2° | 50.1° |
| C18 | N7 | C16 | H9 | 59.5° | 70.0° |
| N7 | C18 | H20 | H21 | 120.0° | 120.1° |
| N7 | C18 | H20 | H22 | 120.0° | 120.0° |
| N7 | C18 | H21 | H22 | 120.0° | 119.9° |
| C18 | N7 | C17 | H23 | 180.0° | 176.1° |
| C18 | N7 | C17 | H24 | 60.0° | 56.1° |
| C18 | N7 | C17 | H25 | 60.0° | 63.9° |
| N7 | C16 | C14 | H8 | 120.7° | 120.0° |
| N7 | C16 | C14 | H9 | 120.7° | 120.1° |
| N7 | C16 | C14 | N5 | 84.1° | 84.9° |
| N7 | C16 | C14 | C13 | 94.5° | 95.0° |
| N7 | C16 | H8 | H9 | 117.9° | 120.1° |
| C16 | N7 | C18 | H20 | 180.0° | 60.0° |
| C16 | N7 | C18 | H21 | 60.0° | 180.0° |
| C16 | N7 | C18 | H22 | 60.0° | 60.0° |
| C16 | N7 | C17 | H23 | 57.2° | 60.1° |
| C16 | N7 | C17 | H24 | 177.3° | 180.0° |
| C16 | N7 | C17 | H25 | 62.7° | 59.9° |
| C16 | C14 | N5 | C15 | 1.9° | 0.1° |
| C14 | C16 | N7 | C17 | 57.6° | 66.1° |
| C16 | C14 | N5 | C13 | 178.8° | 179.9° |
| C16 | C14 | N5 | N6 | 174.4° | 179.9° |
| C16 | C14 | C13 | C12 | 175.1° | 179.9° |
| C16 | C14 | C13 | H4 | 4.9° | 0.0° |
| C14 | C16 | H8 | H9 | 117.8° | 119.9° |
| N9 | N8 | C19 | O | 1.1° | 0.2° |
| N9 | N8 | C19 | C2 | 176.0° | 179.9° |
| O | C19 | N8 | C2 | 177.0° | 179.7° |
| O | C19 | C2 | N | 2.1° | 0.3° |
| O | C19 | C2 | C3 | 178.5° | 179.9° |
| C15 | N5 | C14 | N6 | 176.3° | 179.9° |
| C15 | N5 | C14 | C13 | 179.3° | 179.9° |
| C15 | N5 | N6 | C12 | 179.8° | 179.9° |
| N5 | C15 | H5 | H6 | 120.0° | 120.0° |
| N5 | C15 | H5 | H7 | 120.0° | 120.0° |
| N5 | C15 | H6 | H7 | 120.0° | 120.0° |
| C17 | N7 | C16 | H8 | 63.1° | 174.0° |
| C17 | N7 | C16 | H9 | 178.3° | 53.9° |
| C17 | N7 | C18 | H20 | 56.4° | 63.9° |
| C17 | N7 | C18 | H21 | 176.4° | 56.1° |
| C17 | N7 | C18 | H22 | 63.6° | 176.1° |
| N7 | C17 | H23 | H24 | 120.0° | 119.9° |
| N7 | C17 | H23 | H25 | 120.0° | 120.0° |
| N7 | C17 | H24 | H25 | 120.0° | 120.0° |
| N5 | C14 | C13 | C12 | 3.8° | 0.0° |
| C14 | N5 | N6 | C12 | 3.1° | 0.0° |
| N5 | C14 | C13 | H4 | 176.2° | 180.0° |
| C14 | N5 | C15 | H5 | 176.1° | 90.0° |
| C14 | N5 | C15 | H6 | 63.9° | 150.0° |
| C14 | N5 | C15 | H7 | 56.1° | 29.9° |
| N5 | C14 | C16 | H8 | 155.2° | 35.0° |
| N5 | C14 | C16 | H9 | 36.6° | 155.0° |
| C13 | C14 | N5 | N6 | 4.4° | 0.0° |
| C14 | C13 | C12 | H4 | 180.0° | 180.0° |
| C14 | C13 | C12 | N6 | 2.0° | 0.0° |
| C14 | C13 | C12 | C11 | 176.4° | 180.0° |
| C13 | C14 | C16 | H8 | 26.2° | 145.0° |
| C13 | C14 | C16 | H9 | 144.8° | 25.1° |
| N8 | C19 | C2 | N | 179.0° | 179.9° |
| N8 | C19 | C2 | C3 | 4.6° | 0.2° |
| N5 | N6 | C12 | C13 | 0.5° | 0.0° |
| N5 | N6 | C12 | C11 | 174.3° | 180.0° |
| N6 | N5 | C15 | H5 | 0.0° | 90.1° |
| N6 | N5 | C15 | H6 | 120.0° | 29.9° |
| N6 | N5 | C15 | H7 | 120.0° | 150.0° |
| C19 | C2 | N | C3 | 177.0° | 179.9° |
| C19 | C2 | N | C1 | 176.6° | 180.0° |
| C19 | C2 | C3 | C7 | 1.5° | 0.1° |
| C19 | C2 | C3 | N1 | 177.1° | 179.8° |
| C13 | C12 | N6 | C11 | 174.8° | 180.0° |
| C13 | C12 | C11 | N4 | 8.8° | 0.0° |
| C13 | C12 | C11 | C10 | 178.2° | 180.0° |
| N6 | C12 | C11 | N4 | 177.3° | 180.0° |
| N6 | C12 | C11 | C10 | 8.0° | 0.1° |
| N6 | C12 | C13 | H4 | 178.0° | 180.0° |
| N | C2 | C3 | C7 | 178.3° | 180.0° |
| N | C2 | C3 | N1 | 0.3° | 0.0° |
| C2 | N | C1 | C | 179.9° | 180.0° |
| C2 | N | C1 | N1 | 1.0° | 0.3° |
| C3 | C2 | N | C1 | 0.4° | 0.2° |
| C2 | C3 | C7 | N1 | 178.4° | 180.0° |
| C2 | C3 | N1 | C1 | 0.9° | 0.2° |
| C2 | C3 | C7 | C6 | 176.6° | 180.0° |
| C2 | C3 | N1 | C4 | 179.7° | 179.8° |
| C2 | C3 | C7 | H1 | 3.3° | 0.1° |
| N | C1 | N1 | C3 | 1.2° | 0.3° |
| N | C1 | C | N1 | 178.8° | 179.6° |
| N | C1 | N1 | C4 | 179.8° | 179.7° |
| N | C1 | C | H15 | 0.0° | 89.7° |
| N | C1 | C | H16 | 120.0° | 30.3° |
| N | C1 | C | H17 | 120.0° | 150.3° |
| C12 | C11 | N4 | C10 | 169.3° | 180.0° |
| C12 | C11 | N4 | C8 | 170.6° | 180.0° |
| C12 | C11 | C10 | C9 | 169.6° | 179.8° |
| C12 | C11 | C10 | H3 | 10.4° | 0.0° |
| C11 | C12 | C13 | H4 | 3.6° | 0.0° |
| C7 | C3 | N1 | C1 | 178.0° | 179.8° |
| C3 | C7 | C6 | H1 | 180.0° | 179.9° |
| C7 | C3 | N1 | C4 | 0.8° | 0.1° |
| C3 | C7 | C6 | N2 | 178.6° | 180.0° |
| C3 | C7 | C6 | C5 | 4.6° | 0.0° |
| C3 | N1 | C1 | C | 179.9° | 180.0° |
| C3 | N1 | C1 | C4 | 178.7° | 180.0° |
| N1 | C3 | C7 | C6 | 1.8° | 0.1° |
| C3 | N1 | C4 | C5 | 0.3° | 0.4° |
| N1 | C3 | C7 | H1 | 178.2° | 180.0° |
| C3 | N1 | C4 | H14 | 179.7° | 179.9° |
| C | C1 | N1 | C4 | 1.2° | 0.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.0° |
| C1 | C | H16 | H17 | 120.0° | 119.9° |
| C1 | N1 | C4 | C5 | 178.2° | 179.6° |
| C1 | N1 | C4 | H14 | 1.8° | 0.0° |
| N1 | C1 | C | H15 | 178.8° | 89.9° |
| N1 | C1 | C | H16 | 58.8° | 150.0° |
| N1 | C1 | C | H17 | 61.2° | 30.1° |
| N4 | C11 | C10 | C9 | 1.0° | 0.3° |
| C11 | N4 | C8 | N2 | 173.7° | 180.0° |
| C11 | N4 | C8 | N3 | 0.9° | 0.3° |
| N4 | C11 | C10 | H3 | 179.0° | 180.0° |
| C10 | C11 | N4 | C8 | 1.3° | 0.0° |
| C11 | C10 | C9 | H3 | 180.0° | 179.7° |
| C11 | C10 | C9 | N3 | 0.2° | 0.2° |
| C11 | C10 | C9 | H2 | 179.8° | 179.8° |
| C7 | C6 | N2 | C5 | 176.9° | 180.0° |
| C7 | C6 | C5 | C4 | 5.1° | 0.2° |
| C7 | C6 | N2 | C8 | 8.7° | 122.9° |
| C7 | C6 | C5 | H13 | 174.9° | 180.0° |
| C7 | C6 | N2 | H18 | 171.3° | 57.0° |
| N1 | C4 | C5 | C6 | 2.6° | 0.4° |
| N1 | C4 | C5 | H14 | 180.0° | 179.6° |
| N1 | C4 | C5 | H13 | 177.4° | 179.8° |
| N4 | C8 | N2 | C6 | 12.0° | 174.5° |
| N4 | C8 | N2 | N3 | 175.1° | 179.7° |
| N4 | C8 | N3 | C9 | 0.2° | 0.3° |
| N4 | C8 | N2 | H18 | 168.1° | 5.6° |
| C10 | C9 | N3 | C8 | 0.1° | 0.0° |
| C10 | C9 | N3 | H2 | 180.0° | 180.0° |
| N2 | C6 | C5 | C4 | 177.6° | 179.8° |
| C6 | N2 | C8 | H18 | 180.0° | 179.9° |
| C6 | N2 | C8 | N3 | 172.9° | 5.2° |
| N2 | C6 | C7 | H1 | 1.4° | 0.1° |
| N2 | C6 | C5 | H13 | 2.4° | 0.0° |
| C6 | C5 | C4 | H13 | 180.0° | 179.8° |
| C5 | C6 | N2 | C8 | 174.4° | 57.0° |
| C5 | C6 | C7 | H1 | 175.4° | 179.9° |
| C6 | C5 | C4 | H14 | 177.3° | 180.0° |
| C5 | C6 | N2 | H18 | 5.6° | 123.0° |
| N2 | C8 | N3 | C9 | 174.4° | 180.0° |
| C8 | N3 | C9 | H2 | 179.9° | 180.0° |
| N3 | C8 | N2 | H18 | 7.0° | 174.7° |
| N3 | C9 | C10 | H3 | 179.7° | 180.0° |
| H2 | C9 | C10 | H3 | 0.3° | 0.1° |
| H5 | C15 | H6 | H7 | 120.0° | 120.0° |
| H10 | C21 | H11 | H12 | 120.0° | 120.0° |
| H13 | C5 | C4 | H14 | 2.6° | 0.2° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
| H20 | C18 | H21 | H22 | 120.0° | 120.0° |
| H23 | C17 | H24 | H25 | 120.0° | 120.0° |
