LNB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O20 | sing | 1.34Å | 1.24Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| O19 | C1 | doub | 1.21Å | 1.24Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | C9 | doub | 1.31Å | 1.32Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| N21 | C12 | sing | 1.48Å | 1.31Å | |
| C13 | C12 | doub | 1.31Å | 1.34Å | |
| O22 | N21 | doub | 1.22Å | 1.17Å | |
| N21 | O23 | sing | 1.22Å | 1.19Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O20 | HO20 | 109.5° | 117.0° |
| O20 | C1 | C2 | 119.8° | 120.0° |
| O20 | C1 | O19 | 120.0° | 120.0° |
| C2 | C1 | O19 | 120.2° | 120.0° |
| C1 | C2 | C3 | 110.9° | 109.5° |
| C1 | C2 | H2 | 109.0° | 109.5° |
| C1 | C2 | H2A | 108.7° | 109.4° |
| C3 | C2 | H2 | 109.0° | 109.5° |
| C3 | C2 | H2A | 108.6° | 109.5° |
| C2 | C3 | C4 | 114.3° | 109.5° |
| C2 | C3 | H3 | 107.9° | 109.5° |
| C2 | C3 | H3A | 106.8° | 109.4° |
| H2 | C2 | H2A | 110.7° | 109.5° |
| C4 | C3 | H3 | 107.9° | 109.5° |
| C4 | C3 | H3A | 106.8° | 109.5° |
| C3 | C4 | C5 | 112.9° | 109.5° |
| C3 | C4 | H4 | 108.3° | 109.5° |
| C3 | C4 | H4A | 107.5° | 109.5° |
| H3 | C3 | H3A | 113.3° | 109.5° |
| C5 | C4 | H4 | 108.3° | 109.5° |
| C5 | C4 | H4A | 107.5° | 109.4° |
| C4 | C5 | C6 | 112.6° | 109.5° |
| C4 | C5 | H5 | 108.4° | 109.4° |
| C4 | C5 | H5A | 107.7° | 109.4° |
| H4 | C4 | H4A | 112.2° | 109.4° |
| C6 | C5 | H5 | 108.4° | 109.5° |
| C6 | C5 | H5A | 107.7° | 109.5° |
| C5 | C6 | C7 | 110.3° | 109.4° |
| C5 | C6 | H6 | 109.2° | 109.5° |
| C5 | C6 | H6A | 109.1° | 109.5° |
| H5 | C5 | H5A | 112.0° | 109.5° |
| C7 | C6 | H6 | 109.2° | 109.4° |
| C7 | C6 | H6A | 109.0° | 109.5° |
| C6 | C7 | C8 | 112.7° | 109.5° |
| C6 | C7 | H7 | 108.4° | 109.5° |
| C6 | C7 | H7A | 107.7° | 109.5° |
| H6 | C6 | H6A | 110.1° | 109.5° |
| C8 | C7 | H7 | 108.4° | 109.4° |
| C8 | C7 | H7A | 107.7° | 109.4° |
| C7 | C8 | C9 | 111.7° | 109.5° |
| C7 | C8 | H8 | 108.8° | 109.4° |
| C7 | C8 | H8A | 108.3° | 109.4° |
| H7 | C7 | H7A | 112.0° | 109.5° |
| C9 | C8 | H8 | 108.7° | 109.5° |
| C9 | C8 | H8A | 108.3° | 109.5° |
| C8 | C9 | C10 | 116.0° | 120.0° |
| C8 | C9 | H9 | 122.0° | 120.0° |
| H8 | C8 | H8A | 111.2° | 109.5° |
| C10 | C9 | H9 | 122.0° | 120.0° |
| C9 | C10 | C11 | 118.8° | 120.0° |
| C9 | C10 | H10 | 120.6° | 120.0° |
| C11 | C10 | H10 | 120.6° | 120.0° |
| C10 | C11 | C12 | 114.3° | 109.5° |
| C10 | C11 | H11 | 107.9° | 109.5° |
| C10 | C11 | H11A | 106.8° | 109.5° |
| C12 | C11 | H11 | 107.9° | 109.5° |
| C12 | C11 | H11A | 106.8° | 109.5° |
| C11 | C12 | N21 | 119.4° | 120.0° |
| C11 | C12 | C13 | 124.2° | 120.0° |
| H11 | C11 | H11A | 113.3° | 109.5° |
| N21 | C12 | C13 | 116.4° | 120.0° |
| C12 | N21 | O22 | 121.6° | 120.0° |
| C12 | N21 | O23 | 121.9° | 120.0° |
| C12 | C13 | C14 | 125.5° | 120.0° |
| C12 | C13 | H13 | 117.3° | 120.1° |
| O22 | N21 | O23 | 116.6° | 120.0° |
| C14 | C13 | H13 | 117.3° | 119.9° |
| C13 | C14 | C15 | 114.4° | 109.5° |
| C13 | C14 | H14 | 107.9° | 109.5° |
| C13 | C14 | H14A | 106.8° | 109.4° |
| C15 | C14 | H14 | 107.9° | 109.5° |
| C15 | C14 | H14A | 106.7° | 109.4° |
| C14 | C15 | C16 | 113.6° | 109.5° |
| C14 | C15 | H15 | 108.1° | 109.5° |
| C14 | C15 | H15A | 107.2° | 109.4° |
| H14 | C14 | H14A | 113.4° | 109.5° |
| C16 | C15 | H15 | 108.1° | 109.4° |
| C16 | C15 | H15A | 107.2° | 109.5° |
| C15 | C16 | C17 | 112.8° | 109.5° |
| C15 | C16 | H16 | 108.4° | 109.5° |
| C15 | C16 | H16A | 107.6° | 109.5° |
| H15 | C15 | H15A | 112.7° | 109.5° |
| C17 | C16 | H16 | 108.4° | 109.5° |
| C17 | C16 | H16A | 107.6° | 109.5° |
| C16 | C17 | C18 | 112.8° | 109.5° |
| C16 | C17 | H17 | 108.4° | 109.5° |
| C16 | C17 | H17A | 107.6° | 109.5° |
| H16 | C16 | H16A | 112.1° | 109.4° |
| C18 | C17 | H17 | 108.4° | 109.5° |
| C18 | C17 | H17A | 107.6° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.5° | 109.4° |
| C17 | C18 | H18B | 109.5° | 109.4° |
| H17 | C17 | H17A | 112.1° | 109.4° |
| H18 | C18 | H18A | 109.4° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C1 | C2 | O19 | 180.0° | 180.0° |
| O20 | C1 | C2 | C3 | 112.9° | 180.0° |
| O20 | C1 | C2 | H2 | 7.0° | 60.0° |
| O20 | C1 | C2 | H2A | 127.7° | 60.0° |
| HO20 | O20 | C1 | C2 | 180.0° | 180.0° |
| HO20 | O20 | C1 | O19 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 119.4° | 120.0° |
| C1 | C2 | H2 | H2A | 119.4° | 120.0° |
| C1 | C2 | C3 | C4 | 130.6° | 180.0° |
| C1 | C2 | C3 | H3 | 109.4° | 60.0° |
| C1 | C2 | C3 | H3A | 12.8° | 60.0° |
| O19 | C1 | C2 | C3 | 67.1° | 0.0° |
| O19 | C1 | C2 | H2 | 172.9° | 120.0° |
| O19 | C1 | C2 | H2A | 52.3° | 120.0° |
| C3 | C2 | H2 | H2A | 119.4° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 117.9° | 120.0° |
| C2 | C3 | H3 | H3A | 118.0° | 120.0° |
| C2 | C3 | C4 | C5 | 146.7° | 180.0° |
| C2 | C3 | C4 | H4 | 26.7° | 60.0° |
| C2 | C3 | C4 | H4A | 94.8° | 60.0° |
| H2 | C2 | C3 | C4 | 10.6° | 60.0° |
| H2 | C2 | C3 | H3 | 130.6° | 180.0° |
| H2 | C2 | C3 | H3A | 107.2° | 60.0° |
| H2A | C2 | C3 | C4 | 110.0° | 60.0° |
| H2A | C2 | C3 | H3 | 10.0° | 60.0° |
| H2A | C2 | C3 | H3A | 132.2° | 180.0° |
| C4 | C3 | H3 | H3A | 118.0° | 120.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.1° |
| C3 | C4 | C5 | H4A | 118.5° | 120.0° |
| C3 | C4 | H4 | H4A | 118.6° | 120.0° |
| C3 | C4 | C5 | C6 | 10.5° | 180.0° |
| C3 | C4 | C5 | H5 | 109.5° | 60.0° |
| C3 | C4 | C5 | H5A | 129.2° | 60.0° |
| H3 | C3 | C4 | C5 | 93.3° | 60.0° |
| H3 | C3 | C4 | H4 | 146.7° | 180.0° |
| H3 | C3 | C4 | H4A | 25.2° | 60.0° |
| H3A | C3 | C4 | C5 | 28.8° | 60.0° |
| H3A | C3 | C4 | H4 | 91.2° | 60.0° |
| H3A | C3 | C4 | H4A | 147.3° | 180.0° |
| C5 | C4 | H4 | H4A | 118.6° | 119.9° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 118.6° | 119.9° |
| C4 | C5 | H5 | H5A | 118.7° | 119.9° |
| C4 | C5 | C6 | C7 | 105.5° | 180.0° |
| C4 | C5 | C6 | H6 | 14.5° | 60.0° |
| C4 | C5 | C6 | H6A | 134.8° | 60.0° |
| H4 | C4 | C5 | C6 | 130.5° | 60.0° |
| H4 | C4 | C5 | H5 | 10.5° | 179.9° |
| H4 | C4 | C5 | H5A | 110.8° | 60.0° |
| H4A | C4 | C5 | C6 | 108.0° | 60.0° |
| H4A | C4 | C5 | H5 | 132.0° | 60.0° |
| H4A | C4 | C5 | H5A | 10.7° | 180.0° |
| C6 | C5 | H5 | H5A | 118.7° | 120.1° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 119.7° | 120.0° |
| C5 | C6 | H6 | H6A | 119.7° | 120.1° |
| C5 | C6 | C7 | C8 | 122.7° | 180.0° |
| C5 | C6 | C7 | H7 | 117.3° | 60.0° |
| C5 | C6 | C7 | H7A | 4.1° | 60.0° |
| H5 | C5 | C6 | C7 | 134.5° | 60.1° |
| H5 | C5 | C6 | H6 | 105.5° | 180.0° |
| H5 | C5 | C6 | H6A | 14.8° | 60.0° |
| H5A | C5 | C6 | C7 | 13.1° | 60.0° |
| H5A | C5 | C6 | H6 | 133.1° | 59.9° |
| H5A | C5 | C6 | H6A | 106.5° | 179.9° |
| C7 | C6 | H6 | H6A | 119.7° | 120.0° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 118.6° | 120.1° |
| C6 | C7 | H7 | H7A | 118.7° | 120.1° |
| C6 | C7 | C8 | C9 | 166.4° | 180.0° |
| C6 | C7 | C8 | H8 | 46.4° | 60.0° |
| C6 | C7 | C8 | H8A | 74.5° | 59.9° |
| H6 | C6 | C7 | C8 | 2.7° | 60.0° |
| H6 | C6 | C7 | H7 | 122.7° | 180.0° |
| H6 | C6 | C7 | H7A | 115.9° | 60.0° |
| H6A | C6 | C7 | C8 | 117.6° | 59.9° |
| H6A | C6 | C7 | H7 | 2.4° | 60.0° |
| H6A | C6 | C7 | H7A | 123.8° | 180.0° |
| C8 | C7 | H7 | H7A | 118.7° | 119.9° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 119.1° | 120.0° |
| C7 | C8 | H8 | H8A | 119.1° | 119.9° |
| C7 | C8 | C9 | C10 | 88.6° | 127.9° |
| C7 | C8 | C9 | H9 | 91.5° | 52.1° |
| H7 | C7 | C8 | C9 | 73.6° | 60.0° |
| H7 | C7 | C8 | H8 | 166.4° | 180.0° |
| H7 | C7 | C8 | H8A | 45.5° | 60.1° |
| H7A | C7 | C8 | C9 | 47.8° | 60.0° |
| H7A | C7 | C8 | H8 | 72.2° | 60.0° |
| H7A | C7 | C8 | H8A | 166.8° | 180.0° |
| C9 | C8 | H8 | H8A | 119.1° | 120.1° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 6.2° |
| C8 | C9 | C10 | H10 | 180.0° | 173.7° |
| H8 | C8 | C9 | C10 | 151.4° | 8.0° |
| H8 | C8 | C9 | H9 | 28.5° | 172.0° |
| H8A | C8 | C9 | C10 | 30.5° | 112.1° |
| H8A | C8 | C9 | H9 | 149.4° | 67.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 169.2° | 127.0° |
| C9 | C10 | C11 | H11 | 70.7° | 113.0° |
| C9 | C10 | C11 | H11A | 51.4° | 7.0° |
| H9 | C9 | C10 | C11 | 180.0° | 173.7° |
| H9 | C9 | C10 | H10 | 0.0° | 6.3° |
| C10 | C11 | C12 | H11 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11A | 117.8° | 120.0° |
| C10 | C11 | H11 | H11A | 118.0° | 120.0° |
| C10 | C11 | C12 | N21 | 13.9° | 93.0° |
| C10 | C11 | C12 | C13 | 165.7° | 87.1° |
| H10 | C10 | C11 | C12 | 10.7° | 53.0° |
| H10 | C10 | C11 | H11 | 109.3° | 67.0° |
| H10 | C10 | C11 | H11A | 128.6° | 173.0° |
| C12 | C11 | H11 | H11A | 118.1° | 120.0° |
| C11 | C12 | N21 | C13 | 179.7° | 180.0° |
| C11 | C12 | N21 | O22 | 179.1° | 0.0° |
| C11 | C12 | N21 | O23 | 0.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 6.3° |
| C11 | C12 | C13 | H13 | 179.6° | 173.8° |
| H11 | C11 | C12 | N21 | 106.1° | 147.1° |
| H11 | C11 | C12 | C13 | 74.3° | 32.9° |
| H11A | C11 | C12 | N21 | 131.8° | 27.1° |
| H11A | C11 | C12 | C13 | 47.9° | 152.9° |
| C12 | N21 | O22 | O23 | 179.7° | 180.0° |
| N21 | C12 | C13 | C14 | 179.9° | 173.7° |
| N21 | C12 | C13 | H13 | 0.1° | 6.2° |
| C13 | C12 | N21 | O22 | 0.6° | 180.0° |
| C13 | C12 | N21 | O23 | 179.6° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 73.1° | 122.1° |
| C12 | C13 | C14 | H14 | 46.9° | 117.9° |
| C12 | C13 | C14 | H14A | 169.1° | 2.1° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14A | 117.8° | 119.9° |
| C13 | C14 | H14 | H14A | 118.0° | 120.0° |
| C13 | C14 | C15 | C16 | 51.3° | 180.0° |
| C13 | C14 | C15 | H15 | 68.7° | 60.0° |
| C13 | C14 | C15 | H15A | 169.5° | 60.1° |
| H13 | C13 | C14 | C15 | 106.9° | 58.0° |
| H13 | C13 | C14 | H14 | 133.1° | 62.1° |
| H13 | C13 | C14 | H14A | 10.9° | 177.9° |
| C15 | C14 | H14 | H14A | 118.0° | 120.0° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 118.2° | 120.0° |
| C14 | C15 | H15 | H15A | 118.3° | 120.0° |
| C14 | C15 | C16 | C17 | 125.4° | 180.0° |
| C14 | C15 | C16 | H16 | 114.6° | 60.0° |
| C14 | C15 | C16 | H16A | 6.8° | 60.0° |
| H14 | C14 | C15 | C16 | 171.3° | 60.0° |
| H14 | C14 | C15 | H15 | 51.3° | 180.0° |
| H14 | C14 | C15 | H15A | 70.5° | 59.9° |
| H14A | C14 | C15 | C16 | 66.5° | 60.0° |
| H14A | C14 | C15 | H15 | 173.5° | 59.9° |
| H14A | C14 | C15 | H15A | 51.7° | 180.0° |
| C16 | C15 | H15 | H15A | 118.3° | 120.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 118.5° | 120.0° |
| C15 | C16 | H16 | H16A | 118.6° | 120.0° |
| C15 | C16 | C17 | C18 | 150.3° | 180.0° |
| C15 | C16 | C17 | H17 | 30.3° | 60.0° |
| C15 | C16 | C17 | H17A | 91.2° | 60.0° |
| H15 | C15 | C16 | C17 | 5.4° | 60.0° |
| H15 | C15 | C16 | H16 | 125.4° | 180.0° |
| H15 | C15 | C16 | H16A | 113.2° | 60.0° |
| H15A | C15 | C16 | C17 | 116.4° | 60.0° |
| H15A | C15 | C16 | H16 | 3.6° | 60.0° |
| H15A | C15 | C16 | H16A | 125.0° | 179.9° |
| C17 | C16 | H16 | H16A | 118.6° | 119.9° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 118.5° | 120.0° |
| C16 | C17 | H17 | H17A | 118.6° | 119.9° |
| C16 | C17 | C18 | H18 | 149.4° | 180.0° |
| C16 | C17 | C18 | H18A | 29.4° | 60.0° |
| C16 | C17 | C18 | H18B | 90.6° | 60.0° |
| H16 | C16 | C17 | C18 | 89.7° | 60.0° |
| H16 | C16 | C17 | H17 | 150.3° | 180.0° |
| H16 | C16 | C17 | H17A | 28.8° | 60.1° |
| H16A | C16 | C17 | C18 | 31.7° | 60.0° |
| H16A | C16 | C17 | H17 | 88.3° | 60.1° |
| H16A | C16 | C17 | H17A | 150.3° | 180.0° |
| C18 | C17 | H17 | H17A | 118.6° | 120.0° |
| C17 | C18 | H18 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18B | 120.0° | 120.0° |
| C17 | C18 | H18A | H18B | 120.0° | 119.9° |
| H17 | C17 | C18 | H18 | 90.6° | 60.0° |
| H17 | C17 | C18 | H18A | 149.4° | 180.0° |
| H17 | C17 | C18 | H18B | 29.4° | 60.0° |
| H17A | C17 | C18 | H18 | 30.8° | 60.0° |
| H17A | C17 | C18 | H18A | 89.2° | 60.0° |
| H17A | C17 | C18 | H18B | 150.8° | 180.0° |
| H18 | C18 | H18A | H18B | 119.9° | 120.1° |
