LUD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.37Å | 1.33Å | |
| C | N1 | doub | 1.32Å | 1.33Å | |
| C | N6 | sing | 1.36Å | 1.37Å | |
| N1 | C1 | sing | 1.34Å | 1.36Å | |
| N6 | C19 | sing | 1.35Å | 1.39Å | |
| C1 | C2 | doub | 1.39Å | 1.43Å | |
| C1 | N3 | sing | 1.38Å | 1.35Å | |
| C19 | O6 | doub | 1.22Å | 1.24Å | |
| C19 | C2 | sing | 1.39Å | 1.44Å | |
| O | C6 | doub | 1.22Å | 1.21Å | |
| C2 | N2 | sing | 1.41Å | 1.41Å | |
| N3 | C4 | sing | 1.47Å | 1.46Å | |
| C6 | N2 | sing | 1.33Å | 1.41Å | |
| C6 | N4 | sing | 1.34Å | 1.38Å | |
| N2 | C3 | sing | 1.48Å | 1.48Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.58Å | |
| C11 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C7 | sing | 1.39Å | 1.44Å | |
| N4 | C5 | sing | 1.47Å | 1.47Å | |
| C3 | C5 | sing | 1.54Å | 1.53Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| O1 | C13 | doub | 1.22Å | 1.23Å | |
| C10 | C13 | sing | 1.48Å | 1.50Å | |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | N5 | sing | 1.35Å | 1.34Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C14 | sing | 1.47Å | 1.46Å | |
| O2 | C17 | doub | 1.21Å | 1.32Å | |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | C18 | sing | 1.51Å | 1.52Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | O3 | sing | 1.34Å | 1.22Å | |
| C18 | O5 | doub | 1.21Å | 1.22Å | |
| C18 | O4 | sing | 1.34Å | 1.32Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| N6 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| O4 | H16 | sing | 0.97Å | 0.95Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| O3 | H21 | sing | 0.97Å | 0.95Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | N1 | 119.6° | 119.1° |
| N | C | N6 | 116.7° | 119.1° |
| C | N | H6 | 120.0° | 120.1° |
| C | N | H7 | 120.0° | 120.0° |
| N1 | C | N6 | 123.7° | 121.9° |
| C | N1 | C1 | 114.4° | 121.0° |
| C | N6 | C19 | 125.9° | 120.1° |
| C | N6 | H8 | 117.1° | 120.0° |
| N1 | C1 | C2 | 125.0° | 119.1° |
| N1 | C1 | N3 | 115.6° | 120.8° |
| N6 | C19 | O6 | 120.6° | 120.9° |
| N6 | C19 | C2 | 111.3° | 118.3° |
| C19 | N6 | H8 | 117.1° | 119.9° |
| C2 | C1 | N3 | 119.3° | 120.0° |
| C1 | C2 | C19 | 119.7° | 119.6° |
| C1 | C2 | N2 | 120.7° | 117.7° |
| C1 | N3 | C4 | 125.0° | 120.8° |
| C1 | N3 | H1 | 105.5° | 119.6° |
| O6 | C19 | C2 | 128.0° | 120.8° |
| C19 | C2 | N2 | 119.6° | 122.7° |
| O | C6 | N2 | 126.3° | 123.4° |
| O | C6 | N4 | 126.7° | 123.3° |
| C2 | N2 | C6 | 126.5° | 130.3° |
| C2 | N2 | C3 | 116.3° | 121.0° |
| N3 | C4 | C3 | 111.5° | 108.3° |
| N3 | C4 | H2 | 109.0° | 109.7° |
| N3 | C4 | H3 | 109.0° | 109.8° |
| C4 | N3 | H1 | 105.5° | 119.6° |
| N2 | C6 | N4 | 106.9° | 113.4° |
| C6 | N2 | C3 | 112.7° | 108.7° |
| C6 | N4 | C7 | 126.8° | 125.5° |
| C6 | N4 | C5 | 111.2° | 109.1° |
| N2 | C3 | C4 | 111.7° | 106.4° |
| N2 | C3 | C5 | 101.6° | 103.1° |
| N2 | C3 | H11 | 109.8° | 111.7° |
| C11 | C12 | C7 | 120.5° | 120.1° |
| C12 | C11 | C10 | 121.0° | 119.9° |
| C11 | C12 | H12 | 119.7° | 119.9° |
| C12 | C11 | H13 | 119.5° | 120.1° |
| C12 | C7 | N4 | 121.7° | 119.9° |
| C12 | C7 | C8 | 118.3° | 120.2° |
| C7 | C12 | H12 | 119.7° | 120.0° |
| C4 | C3 | C5 | 116.0° | 111.2° |
| C3 | C4 | H2 | 108.9° | 109.7° |
| C3 | C4 | H3 | 109.0° | 109.7° |
| C4 | C3 | H11 | 108.4° | 111.5° |
| C11 | C10 | C13 | 120.3° | 120.1° |
| C11 | C10 | C9 | 118.3° | 119.8° |
| C10 | C11 | H13 | 119.5° | 120.0° |
| C7 | N4 | C5 | 121.9° | 125.5° |
| N4 | C7 | C8 | 119.9° | 119.9° |
| N4 | C5 | C3 | 106.4° | 103.7° |
| N4 | C5 | H9 | 110.2° | 110.6° |
| N4 | C5 | H10 | 110.2° | 110.5° |
| C3 | C5 | H9 | 110.3° | 110.6° |
| C3 | C5 | H10 | 110.2° | 110.7° |
| C5 | C3 | H11 | 109.1° | 112.4° |
| C7 | C8 | C9 | 120.9° | 120.1° |
| C7 | C8 | H14 | 119.6° | 120.0° |
| O1 | C13 | C10 | 120.9° | 120.0° |
| O1 | C13 | N5 | 120.9° | 120.0° |
| C13 | C10 | C9 | 121.5° | 120.1° |
| C10 | C13 | N5 | 118.2° | 120.0° |
| C10 | C9 | C8 | 121.0° | 119.9° |
| C10 | C9 | H5 | 119.5° | 120.0° |
| C13 | N5 | C14 | 121.0° | 120.0° |
| C13 | N5 | H4 | 119.5° | 120.0° |
| C8 | C9 | H5 | 119.5° | 120.1° |
| C9 | C8 | H14 | 119.6° | 119.9° |
| N5 | C14 | C15 | 113.2° | 109.5° |
| N5 | C14 | C18 | 113.0° | 109.4° |
| C14 | N5 | H4 | 119.5° | 120.0° |
| N5 | C14 | H15 | 106.6° | 109.4° |
| O2 | C17 | C16 | 113.4° | 120.0° |
| O2 | C17 | O3 | 123.6° | 120.0° |
| C14 | C15 | C16 | 110.8° | 109.5° |
| C15 | C14 | C18 | 111.9° | 109.5° |
| C15 | C14 | H15 | 105.6° | 109.5° |
| C14 | C15 | H17 | 109.2° | 109.5° |
| C14 | C15 | H18 | 109.1° | 109.5° |
| C15 | C16 | C17 | 121.9° | 109.5° |
| C16 | C15 | H17 | 109.1° | 109.5° |
| C16 | C15 | H18 | 109.1° | 109.5° |
| C15 | C16 | H19 | 106.3° | 109.5° |
| C15 | C16 | H20 | 106.3° | 109.5° |
| C14 | C18 | O5 | 122.9° | 120.0° |
| C14 | C18 | O4 | 112.6° | 120.0° |
| C18 | C14 | H15 | 105.8° | 109.5° |
| C16 | C17 | O3 | 122.9° | 120.0° |
| C17 | C16 | H19 | 106.3° | 109.5° |
| C17 | C16 | H20 | 106.3° | 109.4° |
| C17 | O3 | H21 | 109.5° | 117.0° |
| O5 | C18 | O4 | 124.4° | 120.0° |
| C18 | O4 | H16 | 109.5° | 117.0° |
| H2 | C4 | H3 | 109.5° | 109.7° |
| H6 | N | H7 | 120.0° | 120.0° |
| H9 | C5 | H10 | 109.5° | 110.6° |
| H17 | C15 | H18 | 109.5° | 109.4° |
| H19 | C16 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | N1 | N6 | 176.7° | 180.0° |
| N | C | N1 | C1 | 174.9° | 179.9° |
| N | C | N6 | C19 | 176.3° | 179.7° |
| C | N | H6 | H7 | 180.0° | 179.9° |
| N | C | N6 | H8 | 3.6° | 0.3° |
| N1 | C | N6 | C19 | 0.5° | 0.3° |
| C | N1 | C1 | C2 | 2.4° | 0.5° |
| C | N1 | C1 | N3 | 173.5° | 179.0° |
| N1 | C | N | H6 | 0.0° | 0.1° |
| N1 | C | N | H7 | 180.0° | 180.0° |
| N1 | C | N6 | H8 | 179.6° | 179.6° |
| N6 | C | N1 | C1 | 1.8° | 0.0° |
| C | N6 | C19 | H8 | 180.0° | 179.9° |
| C | N6 | C19 | O6 | 179.8° | 179.8° |
| C | N6 | C19 | C2 | 0.4° | 0.2° |
| N6 | C | N | H6 | 176.9° | 179.9° |
| N6 | C | N | H7 | 3.1° | 0.1° |
| N1 | C1 | C2 | N3 | 175.7° | 179.4° |
| N1 | C1 | C2 | C19 | 1.7° | 0.6° |
| N1 | C1 | C2 | N2 | 179.5° | 179.4° |
| N1 | C1 | N3 | C4 | 176.1° | 164.4° |
| N1 | C1 | N3 | H1 | 61.8° | 15.6° |
| N6 | C19 | C2 | C1 | 0.2° | 0.3° |
| N6 | C19 | O6 | C2 | 179.3° | 180.0° |
| N6 | C19 | C2 | N2 | 179.1° | 179.7° |
| C1 | C2 | C19 | O6 | 179.2° | 179.8° |
| C1 | C2 | C19 | N2 | 178.9° | 180.0° |
| C2 | C1 | N3 | C4 | 0.0° | 16.2° |
| C1 | C2 | N2 | C6 | 125.3° | 158.3° |
| C1 | C2 | N2 | C3 | 29.1° | 18.9° |
| C2 | C1 | N3 | H1 | 122.1° | 163.8° |
| N3 | C1 | C2 | C19 | 174.1° | 178.8° |
| N3 | C1 | C2 | N2 | 4.8° | 1.2° |
| C1 | N3 | C4 | H1 | 122.1° | 179.9° |
| C1 | N3 | C4 | C3 | 17.5° | 44.3° |
| C1 | N3 | C4 | H2 | 102.8° | 75.3° |
| C1 | N3 | C4 | H3 | 137.8° | 164.0° |
| O6 | C19 | C2 | N2 | 0.3° | 0.3° |
| O6 | C19 | N6 | H8 | 0.2° | 0.3° |
| C19 | C2 | N2 | C6 | 55.8° | 21.6° |
| C19 | C2 | N2 | C3 | 149.8° | 161.1° |
| C2 | C19 | N6 | H8 | 179.6° | 179.8° |
| O | C6 | N2 | C2 | 10.8° | 16.2° |
| O | C6 | N2 | N4 | 176.8° | 180.0° |
| O | C6 | N2 | C3 | 166.0° | 166.2° |
| O | C6 | N4 | C7 | 11.4° | 6.6° |
| O | C6 | N4 | C5 | 171.9° | 173.3° |
| C2 | N2 | C6 | C3 | 155.2° | 177.5° |
| C2 | N2 | C6 | N4 | 166.0° | 163.7° |
| C2 | N2 | C3 | C4 | 45.3° | 46.2° |
| C2 | N2 | C3 | C5 | 169.6° | 163.4° |
| C2 | N2 | C3 | H11 | 75.1° | 75.7° |
| N3 | C4 | C3 | N2 | 38.6° | 54.8° |
| N3 | C4 | C3 | H2 | 120.3° | 119.6° |
| N3 | C4 | C3 | H3 | 120.3° | 119.8° |
| N3 | C4 | C3 | C5 | 154.4° | 166.4° |
| N3 | C4 | H2 | H3 | 119.1° | 120.7° |
| N3 | C4 | C3 | H11 | 82.5° | 67.2° |
| C6 | N2 | C3 | C4 | 112.6° | 131.6° |
| N2 | C6 | N4 | C7 | 171.8° | 173.3° |
| N2 | C6 | N4 | C5 | 4.9° | 6.7° |
| C6 | N2 | C3 | C5 | 11.7° | 14.4° |
| C6 | N2 | C3 | H11 | 127.0° | 106.5° |
| N4 | C6 | N2 | C3 | 10.8° | 13.8° |
| C6 | N4 | C7 | C12 | 28.4° | 179.7° |
| C6 | N4 | C7 | C5 | 176.3° | 179.9° |
| C6 | N4 | C5 | C3 | 2.3° | 2.9° |
| C6 | N4 | C7 | C8 | 153.9° | 0.0° |
| C6 | N4 | C5 | H9 | 117.2° | 121.4° |
| C6 | N4 | C5 | H10 | 121.8° | 115.8° |
| N2 | C3 | C4 | C5 | 115.8° | 111.6° |
| N2 | C3 | C4 | H11 | 121.1° | 122.0° |
| N2 | C3 | C5 | N4 | 8.0° | 10.0° |
| N2 | C3 | C5 | H11 | 115.9° | 120.4° |
| N2 | C3 | C4 | H2 | 81.7° | 64.9° |
| N2 | C3 | C4 | H3 | 158.9° | 174.6° |
| N2 | C3 | C5 | H9 | 111.5° | 128.6° |
| N2 | C3 | C5 | H10 | 127.5° | 108.5° |
| C11 | C12 | C7 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C11 | C12 | C7 | N4 | 177.0° | 179.8° |
| C11 | C12 | C7 | C8 | 0.8° | 0.1° |
| C12 | C11 | C10 | C13 | 177.8° | 179.9° |
| C12 | C11 | C10 | C9 | 1.2° | 0.0° |
| C7 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C7 | N4 | C8 | 177.7° | 179.7° |
| C12 | C7 | N4 | C5 | 155.2° | 0.2° |
| C12 | C7 | C8 | C9 | 1.2° | 0.1° |
| C7 | C12 | C11 | H13 | 179.6° | 179.9° |
| C12 | C7 | C8 | H14 | 178.8° | 179.7° |
| C4 | C3 | C5 | N4 | 113.3° | 123.8° |
| C4 | C3 | C5 | H11 | 122.7° | 125.8° |
| C3 | C4 | H2 | H3 | 119.1° | 120.6° |
| C4 | C3 | C5 | H9 | 127.2° | 117.7° |
| C4 | C3 | C5 | H10 | 6.2° | 5.2° |
| C3 | C4 | N3 | H1 | 139.6° | 135.7° |
| C11 | C10 | C13 | O1 | 21.3° | 0.0° |
| C11 | C10 | C13 | C9 | 179.0° | 180.0° |
| C11 | C10 | C13 | N5 | 159.2° | 180.0° |
| C11 | C10 | C9 | C8 | 0.7° | 0.0° |
| C11 | C10 | C9 | H5 | 179.2° | 180.0° |
| C10 | C11 | C12 | H12 | 179.6° | 179.9° |
| C7 | N4 | C5 | C3 | 179.2° | 177.1° |
| N4 | C7 | C8 | C9 | 176.6° | 179.8° |
| C7 | N4 | C5 | H9 | 59.7° | 58.5° |
| C7 | N4 | C5 | H10 | 61.3° | 64.3° |
| N4 | C7 | C12 | H12 | 3.0° | 0.3° |
| N4 | C7 | C8 | H14 | 3.4° | 0.0° |
| N4 | C5 | C3 | H9 | 119.5° | 118.5° |
| N4 | C5 | C3 | H10 | 119.5° | 118.6° |
| C5 | N4 | C7 | C8 | 22.5° | 179.9° |
| N4 | C5 | H9 | H10 | 121.4° | 122.7° |
| N4 | C5 | C3 | H11 | 123.9° | 110.4° |
| C5 | C3 | C4 | H2 | 34.1° | 46.8° |
| C5 | C3 | C4 | H3 | 85.3° | 73.8° |
| C3 | C5 | H9 | H10 | 121.5° | 123.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C7 | C8 | C9 | H14 | 180.0° | 179.8° |
| C7 | C8 | C9 | H5 | 179.6° | 180.0° |
| C8 | C7 | C12 | H12 | 179.2° | 180.0° |
| O1 | C13 | C10 | N5 | 179.5° | 179.9° |
| O1 | C13 | C10 | C9 | 159.7° | 180.0° |
| O1 | C13 | N5 | C14 | 56.3° | 0.1° |
| O1 | C13 | N5 | H4 | 123.7° | 180.0° |
| C13 | C10 | C9 | C8 | 178.3° | 179.9° |
| C10 | C13 | N5 | C14 | 123.2° | 180.0° |
| C10 | C13 | N5 | H4 | 56.8° | 0.1° |
| C13 | C10 | C9 | H5 | 1.7° | 0.0° |
| C13 | C10 | C11 | H13 | 2.1° | 0.1° |
| C9 | C10 | C13 | N5 | 19.8° | 0.1° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | H13 | 178.8° | 180.0° |
| C10 | C9 | C8 | H14 | 179.5° | 179.8° |
| C13 | N5 | C14 | H4 | 180.0° | 179.9° |
| C13 | N5 | C14 | C15 | 96.7° | 155.0° |
| C13 | N5 | C14 | C18 | 134.8° | 85.0° |
| C13 | N5 | C14 | H15 | 19.0° | 34.9° |
| N5 | C14 | C15 | C18 | 129.1° | 120.0° |
| N5 | C14 | C15 | H15 | 116.2° | 120.0° |
| N5 | C14 | C15 | C16 | 140.7° | 65.0° |
| N5 | C14 | C18 | H15 | 116.3° | 120.0° |
| N5 | C14 | C18 | O5 | 15.2° | 0.0° |
| N5 | C14 | C18 | O4 | 168.1° | 180.0° |
| N5 | C14 | C15 | H17 | 20.6° | 55.0° |
| N5 | C14 | C15 | H18 | 99.1° | 175.0° |
| O2 | C17 | C16 | C15 | 89.9° | 0.1° |
| O2 | C17 | C16 | O3 | 175.0° | 179.9° |
| O2 | C17 | C16 | H19 | 148.4° | 120.0° |
| O2 | C17 | C16 | H20 | 31.8° | 120.0° |
| O2 | C17 | O3 | H21 | 0.0° | 0.0° |
| C14 | C15 | C16 | H17 | 120.2° | 120.0° |
| C14 | C15 | C16 | H18 | 120.2° | 120.0° |
| C15 | C14 | C18 | H15 | 114.6° | 120.0° |
| C14 | C15 | C16 | C17 | 173.4° | 179.9° |
| C15 | C14 | C18 | O5 | 144.3° | 120.0° |
| C15 | C14 | C18 | O4 | 39.0° | 60.0° |
| C15 | C14 | N5 | H4 | 83.3° | 24.9° |
| C14 | C15 | H17 | H18 | 119.4° | 120.1° |
| C14 | C15 | C16 | H19 | 51.6° | 60.0° |
| C14 | C15 | C16 | H20 | 64.9° | 60.0° |
| C16 | C15 | C14 | C18 | 90.2° | 175.0° |
| C15 | C16 | C17 | H19 | 121.7° | 120.1° |
| C15 | C16 | C17 | H20 | 121.7° | 120.0° |
| C15 | C16 | C17 | O3 | 95.1° | 180.0° |
| C16 | C15 | C14 | H15 | 24.5° | 55.0° |
| C16 | C15 | H17 | H18 | 119.4° | 120.0° |
| C15 | C16 | H19 | H20 | 114.4° | 120.0° |
| C14 | C18 | O5 | O4 | 176.3° | 179.9° |
| C18 | C14 | N5 | H4 | 45.2° | 95.1° |
| C14 | C18 | O4 | H16 | 176.6° | 180.0° |
| C18 | C14 | C15 | H17 | 149.6° | 65.0° |
| C18 | C14 | C15 | H18 | 30.0° | 55.0° |
| C17 | C16 | C15 | H17 | 66.4° | 59.9° |
| C17 | C16 | C15 | H18 | 53.2° | 60.0° |
| C17 | C16 | H19 | H20 | 114.4° | 120.0° |
| C16 | C17 | O3 | H21 | 174.5° | 179.9° |
| O3 | C17 | C16 | H19 | 26.6° | 59.9° |
| O3 | C17 | C16 | H20 | 143.2° | 60.1° |
| O5 | C18 | C14 | H15 | 101.1° | 119.9° |
| O5 | C18 | O4 | H16 | 0.0° | 0.1° |
| O4 | C18 | C14 | H15 | 75.6° | 60.0° |
| H2 | C4 | C3 | H11 | 157.2° | 173.1° |
| H2 | C4 | N3 | H1 | 19.3° | 104.7° |
| H3 | C4 | C3 | H11 | 37.8° | 52.5° |
| H3 | C4 | N3 | H1 | 100.1° | 15.9° |
| H4 | N5 | C14 | H15 | 161.0° | 145.0° |
| H5 | C9 | C8 | H14 | 0.5° | 0.2° |
| H9 | C5 | C3 | H11 | 4.4° | 8.2° |
| H10 | C5 | C3 | H11 | 116.6° | 131.1° |
| H12 | C12 | C11 | H13 | 0.4° | 0.0° |
| H15 | C14 | C15 | H17 | 95.7° | 175.0° |
| H15 | C14 | C15 | H18 | 144.7° | 65.0° |
| H17 | C15 | C16 | H19 | 171.8° | 180.0° |
| H17 | C15 | C16 | H20 | 55.3° | 60.0° |
| H18 | C15 | C16 | H19 | 68.6° | 60.1° |
| H18 | C15 | C16 | H20 | 174.9° | 179.9° |
