LB3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.52Å | 1.52Å | |
| F1 | C3 | sing | 1.35Å | 1.35Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C | F | sing | 1.35Å | 1.35Å | |
| C | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C14 | sing | 1.55Å | 1.54Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N | sing | 1.46Å | 1.46Å | |
| N | C9 | sing | 1.39Å | 1.35Å | |
| N1 | C9 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | C10 | sing | 1.35Å | 1.39Å | Aromatic |
| C9 | N5 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | O | sing | 1.44Å | 1.44Å | |
| C14 | C17 | sing | 1.53Å | 1.53Å | |
| O | C15 | sing | 1.43Å | 1.42Å | |
| N2 | C11 | sing | 1.39Å | 1.34Å | |
| C10 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C13 | sing | 1.42Å | 1.39Å | Aromatic |
| N5 | C15 | sing | 1.46Å | 1.45Å | |
| N5 | C13 | sing | 1.36Å | 1.38Å | Aromatic |
| C11 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.55Å | 1.53Å | |
| C17 | O2 | sing | 1.43Å | 1.42Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C13 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | O1 | sing | 1.43Å | 1.42Å | |
| N3 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 120.6° | 113.1° |
| C7 | C6 | C5 | 112.8° | 109.7° |
| C7 | C6 | C14 | 120.0° | 108.2° |
| C7 | C6 | H2 | 105.4° | 109.8° |
| C6 | C7 | H3 | 106.6° | 108.8° |
| C6 | C7 | H4 | 106.6° | 108.8° |
| C7 | C8 | N | 112.5° | 112.8° |
| C8 | C7 | H3 | 106.6° | 108.8° |
| C8 | C7 | H4 | 106.6° | 108.7° |
| C7 | C8 | H5 | 108.7° | 108.8° |
| C7 | C8 | H6 | 108.7° | 108.8° |
| F1 | C3 | C4 | 120.0° | 120.0° |
| F1 | C3 | C | 118.8° | 120.0° |
| C4 | C3 | C | 121.1° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C3 | C4 | H1 | 120.3° | 120.0° |
| C3 | C | F | 119.2° | 120.1° |
| C3 | C | C1 | 120.7° | 119.9° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | C2 | 119.0° | 120.1° |
| C5 | C4 | H1 | 120.3° | 120.0° |
| F | C | C1 | 120.1° | 120.0° |
| C | C1 | C2 | 118.9° | 120.0° |
| C | C1 | H17 | 120.6° | 120.0° |
| C6 | C5 | C2 | 121.2° | 120.0° |
| C5 | C6 | C14 | 106.6° | 109.7° |
| C5 | C6 | H2 | 105.6° | 109.7° |
| C5 | C2 | C1 | 121.0° | 120.1° |
| C5 | C2 | H16 | 119.5° | 119.9° |
| C6 | C14 | O | 115.3° | 107.4° |
| C6 | C14 | C17 | 123.6° | 108.7° |
| C14 | C6 | H2 | 105.3° | 109.7° |
| C6 | C14 | H15 | 102.8° | 111.1° |
| C1 | C2 | H16 | 119.5° | 120.0° |
| C2 | C1 | H17 | 120.5° | 120.0° |
| C8 | N | C9 | 128.0° | 118.7° |
| N | C8 | H5 | 108.7° | 108.8° |
| N | C8 | H6 | 108.7° | 108.8° |
| C8 | N | H11 | 104.7° | 120.7° |
| N | C9 | N1 | 117.3° | 127.1° |
| N | C9 | N5 | 125.8° | 122.5° |
| C9 | N | H11 | 104.6° | 120.7° |
| C9 | N1 | C10 | 103.3° | 109.0° |
| N1 | C9 | N5 | 114.4° | 110.4° |
| N1 | C10 | C11 | 131.8° | 132.9° |
| N1 | C10 | C13 | 111.1° | 107.4° |
| C9 | N5 | C15 | 133.8° | 125.2° |
| C9 | N5 | C13 | 105.1° | 106.8° |
| O | C14 | C17 | 105.9° | 107.3° |
| C14 | O | C15 | 111.1° | 110.4° |
| O | C14 | H15 | 103.7° | 111.2° |
| C14 | C17 | C16 | 103.1° | 104.9° |
| C14 | C17 | O2 | 110.0° | 111.3° |
| C14 | C17 | H8 | 109.4° | 109.2° |
| C17 | C14 | H15 | 102.9° | 111.0° |
| O | C15 | N5 | 106.1° | 110.4° |
| O | C15 | C16 | 107.2° | 105.4° |
| O | C15 | H7 | 111.4° | 110.9° |
| N2 | C11 | C10 | 123.8° | 122.2° |
| N2 | C11 | N3 | 118.4° | 122.3° |
| C11 | N2 | H12 | 109.5° | 120.0° |
| C11 | N2 | H13 | 109.5° | 120.0° |
| C11 | C10 | C13 | 117.0° | 119.7° |
| C10 | C11 | N3 | 117.7° | 115.5° |
| C10 | C13 | N5 | 105.7° | 106.3° |
| C10 | C13 | N4 | 126.6° | 120.3° |
| C15 | N5 | C13 | 120.8° | 128.0° |
| N5 | C15 | C16 | 111.5° | 110.1° |
| N5 | C15 | H7 | 110.8° | 110.0° |
| N5 | C13 | N4 | 127.6° | 133.4° |
| C11 | N3 | C12 | 118.8° | 122.7° |
| C16 | C17 | O2 | 113.7° | 110.4° |
| C17 | C16 | C15 | 102.6° | 102.9° |
| C17 | C16 | O1 | 114.9° | 110.7° |
| C16 | C17 | H8 | 109.4° | 110.4° |
| C17 | C16 | H14 | 107.9° | 110.7° |
| O2 | C17 | H8 | 111.0° | 110.4° |
| C17 | O2 | H9 | 109.5° | 114.0° |
| C15 | C16 | O1 | 113.8° | 110.7° |
| C16 | C15 | H7 | 109.7° | 110.0° |
| C15 | C16 | H14 | 107.9° | 110.7° |
| C13 | N4 | C12 | 111.2° | 117.6° |
| O1 | C16 | H14 | 109.3° | 110.8° |
| C16 | O1 | H18 | 109.5° | 114.0° |
| N3 | C12 | N4 | 128.8° | 124.2° |
| N3 | C12 | H10 | 115.6° | 117.9° |
| N4 | C12 | H10 | 115.6° | 117.9° |
| H3 | C7 | H4 | 109.5° | 108.5° |
| H5 | C8 | H6 | 109.5° | 108.7° |
| H12 | N2 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H3 | 121.6° | 121.0° |
| C6 | C7 | C8 | H4 | 121.5° | 121.0° |
| C7 | C6 | C5 | C4 | 144.8° | 121.3° |
| C7 | C6 | C5 | C14 | 133.7° | 118.7° |
| C7 | C6 | C5 | H2 | 114.6° | 120.7° |
| C7 | C6 | C5 | C2 | 34.9° | 58.7° |
| C7 | C6 | C14 | H2 | 118.4° | 119.7° |
| C6 | C7 | C8 | N | 96.2° | 49.0° |
| C7 | C6 | C14 | O | 60.0° | 138.3° |
| C7 | C6 | C14 | C17 | 72.7° | 22.5° |
| C6 | C7 | H3 | H4 | 115.0° | 118.3° |
| C6 | C7 | C8 | H5 | 143.3° | 71.9° |
| C6 | C7 | C8 | H6 | 24.2° | 169.9° |
| C7 | C6 | C14 | H15 | 172.1° | 99.9° |
| C8 | C7 | C6 | C5 | 112.5° | 149.8° |
| C8 | C7 | C6 | C14 | 14.3° | 90.6° |
| C7 | C8 | N | H5 | 120.4° | 120.8° |
| C7 | C8 | N | H6 | 120.4° | 120.9° |
| C7 | C8 | N | C9 | 120.7° | 97.5° |
| C8 | C7 | C6 | H2 | 132.7° | 29.1° |
| C8 | C7 | H3 | H4 | 115.0° | 118.2° |
| C7 | C8 | H5 | H6 | 118.6° | 118.3° |
| C7 | C8 | N | H11 | 1.7° | 82.6° |
| F1 | C3 | C4 | C | 175.1° | 180.0° |
| F1 | C3 | C4 | C5 | 173.1° | 180.0° |
| F1 | C3 | C | F | 1.1° | 0.0° |
| F1 | C3 | C | C1 | 175.8° | 180.0° |
| F1 | C3 | C4 | H1 | 6.9° | 0.2° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C | F | 176.2° | 180.0° |
| C4 | C3 | C | C1 | 0.7° | 0.0° |
| C3 | C4 | C5 | C6 | 177.1° | 179.7° |
| C3 | C4 | C5 | C2 | 3.3° | 0.3° |
| C | C3 | C4 | C5 | 2.0° | 0.0° |
| C3 | C | F | C1 | 176.9° | 180.0° |
| C3 | C | C1 | C2 | 2.0° | 0.3° |
| C | C3 | C4 | H1 | 178.0° | 179.7° |
| C3 | C | C1 | H17 | 178.0° | 179.9° |
| C4 | C5 | C6 | C2 | 179.6° | 180.0° |
| C4 | C5 | C6 | C14 | 81.5° | 120.0° |
| C4 | C5 | C2 | C1 | 2.0° | 0.6° |
| C4 | C5 | C6 | H2 | 30.2° | 0.6° |
| C4 | C5 | C2 | H16 | 178.0° | 180.0° |
| F | C | C1 | C2 | 174.9° | 179.7° |
| F | C | C1 | H17 | 5.1° | 0.1° |
| C | C1 | C2 | C5 | 0.6° | 0.6° |
| C | C1 | C2 | H17 | 180.0° | 179.6° |
| C | C1 | C2 | H16 | 179.3° | 180.0° |
| C5 | C6 | C14 | H2 | 111.9° | 120.6° |
| C6 | C5 | C2 | C1 | 178.4° | 179.4° |
| C5 | C6 | C14 | O | 170.3° | 102.0° |
| C5 | C6 | C14 | C17 | 57.0° | 142.2° |
| C6 | C5 | C4 | H1 | 2.9° | 0.0° |
| C5 | C6 | C7 | H3 | 125.9° | 28.8° |
| C5 | C6 | C7 | H4 | 9.0° | 89.3° |
| C5 | C6 | C14 | H15 | 58.2° | 19.8° |
| C6 | C5 | C2 | H16 | 1.6° | 0.0° |
| C2 | C5 | C6 | C14 | 98.9° | 60.0° |
| C5 | C2 | C1 | H16 | 180.0° | 179.4° |
| C2 | C5 | C4 | H1 | 176.7° | 180.0° |
| C2 | C5 | C6 | H2 | 149.4° | 179.4° |
| C5 | C2 | C1 | H17 | 179.3° | 179.8° |
| C6 | C14 | O | C17 | 140.5° | 116.7° |
| C6 | C14 | O | H15 | 111.5° | 121.8° |
| C6 | C14 | C17 | H15 | 115.1° | 122.5° |
| C6 | C14 | O | C15 | 126.3° | 103.4° |
| C6 | C14 | C17 | C16 | 107.8° | 122.5° |
| C6 | C14 | C17 | O2 | 130.6° | 118.1° |
| C14 | C6 | C7 | H3 | 107.2° | 148.5° |
| C14 | C6 | C7 | H4 | 135.9° | 30.4° |
| C6 | C14 | C17 | H8 | 8.5° | 4.1° |
| C8 | N | C9 | H11 | 122.5° | 179.9° |
| C8 | N | C9 | N1 | 143.1° | 61.0° |
| C8 | N | C9 | N5 | 55.9° | 118.9° |
| N | C8 | C7 | H3 | 25.3° | 170.0° |
| N | C8 | C7 | H4 | 142.2° | 71.9° |
| N | C8 | H5 | H6 | 118.6° | 118.4° |
| N | C9 | N1 | N5 | 163.1° | 179.9° |
| N | C9 | N1 | C10 | 157.1° | 179.7° |
| N | C9 | N5 | C15 | 31.4° | 0.4° |
| N | C9 | N5 | C13 | 155.0° | 179.7° |
| C9 | N | C8 | H5 | 118.9° | 23.3° |
| C9 | N | C8 | H6 | 0.3° | 141.6° |
| C9 | N1 | C10 | C11 | 171.3° | 180.0° |
| C9 | N1 | C10 | C13 | 3.2° | 0.1° |
| N1 | C9 | N5 | C15 | 167.2° | 179.6° |
| N1 | C9 | N5 | C13 | 6.4° | 0.3° |
| N1 | C9 | N | H11 | 94.4° | 118.9° |
| C10 | N1 | C9 | N5 | 6.0° | 0.3° |
| N1 | C10 | C11 | N2 | 2.2° | 0.1° |
| N1 | C10 | C11 | C13 | 174.3° | 179.9° |
| N1 | C10 | C13 | N5 | 0.5° | 0.0° |
| N1 | C10 | C11 | N3 | 174.4° | 179.9° |
| N1 | C10 | C13 | N4 | 176.0° | 179.9° |
| C9 | N5 | C15 | O | 69.2° | 85.3° |
| C9 | N5 | C13 | C10 | 3.8° | 0.2° |
| C9 | N5 | C15 | C13 | 172.8° | 179.9° |
| C9 | N5 | C15 | C16 | 47.2° | 30.6° |
| C9 | N5 | C13 | N4 | 172.5° | 179.7° |
| C9 | N5 | C15 | H7 | 169.8° | 152.0° |
| N5 | C9 | N | H11 | 66.6° | 61.1° |
| O | C14 | C17 | H15 | 108.6° | 121.6° |
| C14 | O | C15 | N5 | 125.6° | 91.0° |
| O | C14 | C17 | C16 | 28.5° | 6.6° |
| O | C14 | C17 | O2 | 93.1° | 126.1° |
| C14 | O | C15 | C16 | 6.3° | 27.8° |
| O | C14 | C6 | H2 | 58.4° | 18.6° |
| C14 | O | C15 | H7 | 113.7° | 146.8° |
| O | C14 | C17 | H8 | 144.7° | 111.7° |
| C17 | C14 | O | C15 | 14.2° | 13.3° |
| C14 | C17 | C16 | O2 | 119.1° | 120.0° |
| C14 | C17 | C16 | H8 | 116.3° | 117.6° |
| C14 | C17 | O2 | H8 | 121.2° | 121.5° |
| C14 | C17 | C16 | C15 | 31.2° | 22.1° |
| C14 | C17 | C16 | O1 | 155.2° | 96.3° |
| C17 | C14 | C6 | H2 | 168.9° | 97.2° |
| C14 | C17 | O2 | H9 | 180.0° | 177.5° |
| C14 | C17 | C16 | H14 | 82.6° | 140.4° |
| O | C15 | N5 | C16 | 116.4° | 115.9° |
| O | C15 | N5 | H7 | 121.1° | 122.7° |
| O | C15 | N5 | C13 | 118.0° | 94.8° |
| O | C15 | C16 | C17 | 23.8° | 30.3° |
| O | C15 | C16 | H7 | 121.1° | 119.6° |
| O | C15 | C16 | O1 | 148.5° | 88.0° |
| O | C15 | C16 | H14 | 89.9° | 148.7° |
| C15 | O | C14 | H15 | 122.2° | 134.9° |
| N2 | C11 | C10 | N3 | 176.6° | 180.0° |
| N2 | C11 | C10 | C13 | 176.5° | 179.8° |
| N2 | C11 | N3 | C12 | 176.8° | 180.0° |
| C11 | N2 | H12 | H13 | 120.0° | 180.0° |
| C11 | C10 | C13 | N5 | 175.9° | 179.9° |
| C11 | C10 | C13 | N4 | 0.5° | 0.2° |
| C10 | C11 | N3 | C12 | 0.0° | 0.0° |
| C10 | C11 | N2 | H12 | 176.6° | 0.1° |
| C10 | C11 | N2 | H13 | 56.6° | 180.0° |
| C10 | C13 | N5 | C15 | 170.8° | 179.7° |
| C10 | C13 | N5 | N4 | 176.4° | 179.9° |
| C13 | C10 | C11 | N3 | 0.1° | 0.2° |
| C10 | C13 | N4 | C12 | 0.7° | 0.1° |
| N5 | C15 | C16 | C17 | 139.6° | 88.7° |
| N5 | C15 | C16 | H7 | 123.2° | 121.4° |
| C15 | N5 | C13 | N4 | 12.8° | 0.3° |
| N5 | C15 | C16 | O1 | 95.7° | 153.0° |
| N5 | C15 | C16 | H14 | 25.9° | 29.7° |
| C13 | N5 | C15 | C16 | 125.6° | 149.3° |
| N5 | C13 | N4 | C12 | 174.9° | 180.0° |
| C13 | N5 | C15 | H7 | 3.1° | 27.9° |
| C11 | N3 | C12 | N4 | 0.3° | 0.1° |
| C11 | N3 | C12 | H10 | 179.7° | 180.0° |
| N3 | C11 | N2 | H12 | 0.0° | 179.9° |
| N3 | C11 | N2 | H13 | 120.0° | 0.0° |
| C16 | C17 | O2 | H8 | 123.8° | 122.4° |
| C17 | C16 | C15 | O1 | 124.8° | 118.3° |
| C17 | C16 | C15 | H14 | 113.7° | 118.3° |
| C17 | C16 | O1 | H14 | 121.4° | 123.3° |
| C17 | C16 | C15 | H7 | 97.3° | 149.9° |
| C16 | C17 | O2 | H9 | 65.0° | 61.5° |
| C16 | C17 | C14 | H15 | 137.0° | 115.0° |
| C17 | C16 | O1 | H18 | 180.0° | 66.5° |
| O2 | C17 | C16 | C15 | 87.9° | 142.1° |
| O2 | C17 | C16 | O1 | 36.2° | 23.7° |
| O2 | C17 | C16 | H14 | 158.4° | 99.6° |
| O2 | C17 | C14 | H15 | 15.5° | 4.4° |
| C15 | C16 | O1 | H14 | 120.7° | 123.3° |
| C15 | C16 | C17 | H8 | 147.5° | 95.5° |
| C15 | C16 | O1 | H18 | 62.1° | 180.0° |
| C13 | N4 | C12 | N3 | 0.6° | 0.1° |
| C13 | N4 | C12 | H10 | 179.4° | 180.0° |
| O1 | C16 | C15 | H7 | 27.5° | 31.6° |
| O1 | C16 | C17 | H8 | 88.4° | 146.1° |
| N3 | C12 | N4 | H10 | 180.0° | 180.0° |
| H2 | C6 | C7 | H3 | 11.2° | 91.9° |
| H2 | C6 | C7 | H4 | 105.7° | 150.0° |
| H2 | C6 | C14 | H15 | 53.7° | 140.4° |
| H3 | C7 | C8 | H5 | 95.1° | 49.2° |
| H3 | C7 | C8 | H6 | 145.7° | 69.1° |
| H4 | C7 | C8 | H5 | 21.8° | 167.2° |
| H4 | C7 | C8 | H6 | 97.3° | 49.0° |
| H5 | C8 | N | H11 | 118.7° | 156.6° |
| H6 | C8 | N | H11 | 122.2° | 38.3° |
| H7 | C15 | C16 | H14 | 149.0° | 91.7° |
| H8 | C17 | O2 | H9 | 58.7° | 60.9° |
| H8 | C17 | C16 | H14 | 33.7° | 22.8° |
| H8 | C17 | C14 | H15 | 106.7° | 126.7° |
| H14 | C16 | O1 | H18 | 58.6° | 56.7° |
| H16 | C2 | C1 | H17 | 0.7° | 0.4° |
