LBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | O14 | sing | 1.43Å | 1.42Å | |
| O14 | C10 | sing | 1.36Å | 1.36Å | |
| C10 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| O13 | C9 | sing | 1.36Å | 1.36Å | |
| O13 | C17 | sing | 1.43Å | 1.42Å | |
| C9 | C4 | doub | 1.37Å | 1.37Å | Aromatic |
| C2 | N6 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.42Å | 1.41Å | Aromatic |
| N6 | C11 | sing | 1.31Å | 1.32Å | Aromatic |
| C4 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C3 | doub | 1.42Å | 1.45Å | Aromatic |
| C11 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | N8 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.37Å | |
| C23 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| N7 | C12 | sing | 1.46Å | 1.46Å | |
| C19 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C16 | sing | 1.53Å | 1.52Å | |
| C4 | H25 | sing | 1.08Å | 1.08Å | |
| C5 | H26 | sing | 1.08Å | 1.08Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.08Å | 1.08Å | |
| C21 | H40 | sing | 1.08Å | 1.08Å | |
| C22 | H41 | sing | 1.08Å | 1.08Å | |
| C11 | H28 | sing | 1.08Å | 1.08Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H31 | sing | 1.09Å | 1.10Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.08Å | 1.08Å | |
| C23 | H42 | sing | 1.08Å | 1.08Å | |
| N7 | H27 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | O14 | C10 | 117.8° | 117.0° |
| O14 | C18 | H35 | 109.5° | 109.5° |
| O14 | C18 | H36 | 109.5° | 109.5° |
| O14 | C18 | H37 | 109.5° | 109.5° |
| O14 | C10 | C5 | 125.2° | 119.6° |
| O14 | C10 | C9 | 114.7° | 119.7° |
| C5 | C10 | C9 | 120.1° | 120.7° |
| C10 | C5 | C2 | 120.7° | 119.5° |
| C10 | C5 | H26 | 119.7° | 120.2° |
| C10 | C9 | O13 | 114.2° | 119.6° |
| C10 | C9 | C4 | 120.0° | 120.8° |
| C5 | C2 | N6 | 118.0° | 121.9° |
| C5 | C2 | C1 | 119.5° | 119.4° |
| C2 | C5 | H26 | 119.7° | 120.2° |
| C9 | O13 | C17 | 119.0° | 117.0° |
| O13 | C9 | C4 | 125.6° | 119.6° |
| O13 | C17 | H32 | 109.5° | 109.4° |
| O13 | C17 | H33 | 109.5° | 109.5° |
| O13 | C17 | H34 | 109.5° | 109.5° |
| C9 | C4 | C1 | 120.6° | 119.6° |
| C9 | C4 | H25 | 119.7° | 120.2° |
| N6 | C2 | C1 | 122.5° | 118.7° |
| C2 | N6 | C11 | 115.2° | 120.5° |
| C2 | C1 | C4 | 119.1° | 119.9° |
| C2 | C1 | C3 | 115.5° | 118.2° |
| N6 | C11 | N8 | 128.9° | 123.0° |
| N6 | C11 | H28 | 115.6° | 118.5° |
| C4 | C1 | C3 | 125.4° | 121.9° |
| C1 | C4 | H25 | 119.7° | 120.2° |
| C1 | C3 | N8 | 121.2° | 118.2° |
| C1 | C3 | N7 | 121.3° | 120.9° |
| C11 | N8 | C3 | 116.7° | 121.5° |
| N8 | C11 | H28 | 115.6° | 118.5° |
| N8 | C3 | N7 | 117.4° | 120.9° |
| C3 | N7 | C12 | 125.5° | 120.0° |
| C3 | N7 | H27 | 105.3° | 120.0° |
| C21 | C23 | C22 | 119.9° | 119.9° |
| C23 | C21 | C19 | 119.9° | 120.1° |
| C23 | C21 | H40 | 120.1° | 119.9° |
| C21 | C23 | H42 | 120.0° | 120.0° |
| C23 | C22 | C20 | 119.9° | 120.0° |
| C23 | C22 | H41 | 120.0° | 120.0° |
| C22 | C23 | H42 | 120.0° | 120.0° |
| C21 | C19 | C15 | 121.0° | 120.0° |
| C19 | C21 | H40 | 120.1° | 120.0° |
| C21 | C19 | H38 | 119.5° | 120.0° |
| C22 | C20 | C15 | 120.8° | 120.0° |
| C22 | C20 | H39 | 119.6° | 120.0° |
| C20 | C22 | H41 | 120.1° | 120.0° |
| N7 | C12 | C15 | 106.9° | 109.5° |
| N7 | C12 | C16 | 107.8° | 109.5° |
| N7 | C12 | H24 | 110.3° | 109.5° |
| C12 | N7 | H27 | 105.3° | 120.0° |
| C19 | C15 | C20 | 118.2° | 120.0° |
| C19 | C15 | C12 | 120.5° | 120.0° |
| C15 | C19 | H38 | 119.5° | 120.0° |
| C20 | C15 | C12 | 120.7° | 120.0° |
| C15 | C20 | H39 | 119.6° | 120.0° |
| C15 | C12 | C16 | 112.8° | 109.5° |
| C15 | C12 | H24 | 109.5° | 109.5° |
| C16 | C12 | H24 | 109.5° | 109.5° |
| C12 | C16 | H31 | 109.5° | 109.4° |
| C12 | C16 | H29 | 109.5° | 109.5° |
| C12 | C16 | H30 | 109.5° | 109.5° |
| H32 | C17 | H33 | 109.5° | 109.5° |
| H32 | C17 | H34 | 109.5° | 109.5° |
| H33 | C17 | H34 | 109.4° | 109.5° |
| H31 | C16 | H29 | 109.4° | 109.5° |
| H31 | C16 | H30 | 109.5° | 109.4° |
| H29 | C16 | H30 | 109.5° | 109.5° |
| H35 | C18 | H36 | 109.4° | 109.4° |
| H35 | C18 | H37 | 109.5° | 109.5° |
| H36 | C18 | H37 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | O14 | C10 | C5 | 8.9° | 0.0° |
| C18 | O14 | C10 | C9 | 171.3° | 179.2° |
| O14 | C18 | H35 | H36 | 120.0° | 120.0° |
| O14 | C18 | H35 | H37 | 120.0° | 120.0° |
| O14 | C18 | H36 | H37 | 120.0° | 120.0° |
| O14 | C10 | C5 | C9 | 179.8° | 179.2° |
| O14 | C10 | C5 | C2 | 177.8° | 180.0° |
| O14 | C10 | C9 | O13 | 1.9° | 0.8° |
| O14 | C10 | C9 | C4 | 177.6° | 179.7° |
| O14 | C10 | C5 | H26 | 2.2° | 0.6° |
| C10 | O14 | C18 | H35 | 180.0° | 60.0° |
| C10 | O14 | C18 | H36 | 60.0° | 180.0° |
| C10 | O14 | C18 | H37 | 60.0° | 60.0° |
| C10 | C5 | C2 | H26 | 180.0° | 179.5° |
| C5 | C10 | C9 | O13 | 178.3° | 180.0° |
| C5 | C10 | C9 | C4 | 2.6° | 0.5° |
| C10 | C5 | C2 | N6 | 179.6° | 179.5° |
| C10 | C5 | C2 | C1 | 0.6° | 0.5° |
| C9 | C10 | C5 | C2 | 2.4° | 0.8° |
| C10 | C9 | O13 | C4 | 175.5° | 179.5° |
| C10 | C9 | O13 | C17 | 157.0° | 180.0° |
| C10 | C9 | C4 | C1 | 0.9° | 0.0° |
| C10 | C9 | C4 | H25 | 179.1° | 179.7° |
| C9 | C10 | C5 | H26 | 177.6° | 179.8° |
| C5 | C2 | N6 | C1 | 179.8° | 180.0° |
| C5 | C2 | N6 | C11 | 179.6° | 180.0° |
| C5 | C2 | C1 | C4 | 1.0° | 0.0° |
| C5 | C2 | C1 | C3 | 179.5° | 180.0° |
| O13 | C9 | C4 | C1 | 176.2° | 179.4° |
| O13 | C9 | C4 | H25 | 3.9° | 0.3° |
| C9 | O13 | C17 | H32 | 180.0° | 60.0° |
| C9 | O13 | C17 | H33 | 60.0° | 180.0° |
| C9 | O13 | C17 | H34 | 60.0° | 60.0° |
| C17 | O13 | C9 | C4 | 27.5° | 0.5° |
| O13 | C17 | H32 | H33 | 120.0° | 120.0° |
| O13 | C17 | H32 | H34 | 120.0° | 120.0° |
| O13 | C17 | H33 | H34 | 120.0° | 120.0° |
| C9 | C4 | C1 | C2 | 0.8° | 0.3° |
| C9 | C4 | C1 | H25 | 180.0° | 179.7° |
| C9 | C4 | C1 | C3 | 179.2° | 179.7° |
| N6 | C2 | C1 | C4 | 178.7° | 180.0° |
| N6 | C2 | C1 | C3 | 0.2° | 0.0° |
| C2 | N6 | C11 | N8 | 0.1° | 0.0° |
| N6 | C2 | C5 | H26 | 0.4° | 0.0° |
| C2 | N6 | C11 | H28 | 179.9° | 180.0° |
| C1 | C2 | N6 | C11 | 0.2° | 0.0° |
| C2 | C1 | C4 | C3 | 178.3° | 180.0° |
| C2 | C1 | C3 | N8 | 0.2° | 0.0° |
| C2 | C1 | C3 | N7 | 176.8° | 180.0° |
| C2 | C1 | C4 | H25 | 179.1° | 180.0° |
| C1 | C2 | C5 | H26 | 179.4° | 180.0° |
| N6 | C11 | N8 | H28 | 180.0° | 180.0° |
| N6 | C11 | N8 | C3 | 0.0° | 0.0° |
| C4 | C1 | C3 | N8 | 178.6° | 180.0° |
| C4 | C1 | C3 | N7 | 1.6° | 0.0° |
| C1 | C3 | N8 | C11 | 0.1° | 0.0° |
| C1 | C3 | N8 | N7 | 177.1° | 180.0° |
| C1 | C3 | N7 | C12 | 173.7° | 180.0° |
| C3 | C1 | C4 | H25 | 0.8° | 0.0° |
| C1 | C3 | N7 | H27 | 51.6° | 0.1° |
| C11 | N8 | C3 | N7 | 177.0° | 180.0° |
| N8 | C3 | N7 | C12 | 9.2° | 0.0° |
| C3 | N8 | C11 | H28 | 180.0° | 180.0° |
| N8 | C3 | N7 | H27 | 131.3° | 180.0° |
| C3 | N7 | C12 | H27 | 122.1° | 180.0° |
| C3 | N7 | C12 | C15 | 92.2° | 155.0° |
| C3 | N7 | C12 | C16 | 146.2° | 85.0° |
| C3 | N7 | C12 | H24 | 26.7° | 35.0° |
| C21 | C23 | C22 | H42 | 180.0° | 179.8° |
| C23 | C21 | C19 | H40 | 180.0° | 179.9° |
| C21 | C23 | C22 | C20 | 0.6° | 0.2° |
| C23 | C21 | C19 | C15 | 3.0° | 0.1° |
| C21 | C23 | C22 | H41 | 179.4° | 179.7° |
| C23 | C21 | C19 | H38 | 177.0° | 179.9° |
| C22 | C23 | C21 | C19 | 0.3° | 0.2° |
| C23 | C22 | C20 | H41 | 180.0° | 179.9° |
| C23 | C22 | C20 | C15 | 2.4° | 0.0° |
| C23 | C22 | C20 | H39 | 177.5° | 180.0° |
| C22 | C23 | C21 | H40 | 179.7° | 179.7° |
| C21 | C19 | C15 | H38 | 180.0° | 179.8° |
| C21 | C19 | C15 | C20 | 5.9° | 0.4° |
| C21 | C19 | C15 | C12 | 177.0° | 180.0° |
| C19 | C21 | C23 | H42 | 179.7° | 180.0° |
| C22 | C20 | C15 | C19 | 5.6° | 0.3° |
| C22 | C20 | C15 | H39 | 180.0° | 180.0° |
| C22 | C20 | C15 | C12 | 176.7° | 180.0° |
| C20 | C22 | C23 | H42 | 179.5° | 180.0° |
| N7 | C12 | C15 | C19 | 104.3° | 40.3° |
| N7 | C12 | C15 | C20 | 66.6° | 140.0° |
| N7 | C12 | C15 | C16 | 118.3° | 120.0° |
| N7 | C12 | C15 | H24 | 119.5° | 120.0° |
| N7 | C12 | C16 | H24 | 120.0° | 120.0° |
| N7 | C12 | C16 | H31 | 180.0° | 180.0° |
| N7 | C12 | C16 | H29 | 60.0° | 60.0° |
| N7 | C12 | C16 | H30 | 60.0° | 60.0° |
| C19 | C15 | C20 | C12 | 171.1° | 179.7° |
| C19 | C15 | C12 | C16 | 137.3° | 79.7° |
| C19 | C15 | C20 | H39 | 174.4° | 179.7° |
| C15 | C19 | C21 | H40 | 177.0° | 180.0° |
| C19 | C15 | C12 | H24 | 15.1° | 160.3° |
| C20 | C15 | C12 | C16 | 51.7° | 100.0° |
| C15 | C20 | C22 | H41 | 177.6° | 180.0° |
| C20 | C15 | C12 | H24 | 173.9° | 20.0° |
| C20 | C15 | C19 | H38 | 174.1° | 179.9° |
| C15 | C12 | C16 | H24 | 122.2° | 120.0° |
| C12 | C15 | C20 | H39 | 3.3° | 0.0° |
| C15 | C12 | C16 | H31 | 62.2° | 60.1° |
| C15 | C12 | C16 | H29 | 57.8° | 60.0° |
| C15 | C12 | C16 | H30 | 177.8° | 180.0° |
| C12 | C15 | C19 | H38 | 3.0° | 0.2° |
| C15 | C12 | N7 | H27 | 29.9° | 25.0° |
| C12 | C16 | H31 | H29 | 120.0° | 120.0° |
| C12 | C16 | H31 | H30 | 120.0° | 119.9° |
| C12 | C16 | H29 | H30 | 120.0° | 120.0° |
| C16 | C12 | N7 | H27 | 91.6° | 95.0° |
| H32 | C17 | H33 | H34 | 120.0° | 120.1° |
| H39 | C20 | C22 | H41 | 2.5° | 0.0° |
| H40 | C21 | C19 | H38 | 3.0° | 0.2° |
| H40 | C21 | C23 | H42 | 0.3° | 0.1° |
| H41 | C22 | C23 | H42 | 0.5° | 0.1° |
| H24 | C12 | C16 | H31 | 60.0° | 60.0° |
| H24 | C12 | C16 | H29 | 180.0° | 180.0° |
| H24 | C12 | C16 | H30 | 60.0° | 60.0° |
| H24 | C12 | N7 | H27 | 148.9° | 145.0° |
| H31 | C16 | H29 | H30 | 120.0° | 120.0° |
| H35 | C18 | H36 | H37 | 120.0° | 120.0° |
