LBH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | N3 | sing | 1.42Å | 1.33Å | |
| N3 | C21 | sing | 1.35Å | 1.44Å | |
| C21 | C20 | sing | 1.46Å | 1.54Å | |
| C21 | O1 | doub | 1.22Å | 1.25Å | |
| C20 | C19 | doub | 1.35Å | 1.39Å | |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C16 | sing | 1.47Å | 1.53Å | |
| C16 | C17 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.47Å | 1.48Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C3 | sing | 1.51Å | 1.57Å | |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.43Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.46Å | 1.47Å | Aromatic |
| C3 | C2 | doub | 1.34Å | 1.43Å | Aromatic |
| C4 | C9 | doub | 1.41Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.45Å | Aromatic |
| C9 | N1 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 1.01Å | 1.00Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å | |
| C7 | H22 | sing | 1.08Å | 1.08Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å | |
| C5 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | N3 | C21 | 120.6° | 120.0° |
| O2 | N3 | H1 | 119.7° | 120.0° |
| N3 | O2 | H2 | 109.5° | 113.9° |
| N3 | C21 | C20 | 120.2° | 120.0° |
| N3 | C21 | O1 | 119.9° | 120.0° |
| C21 | N3 | H1 | 119.7° | 120.0° |
| C20 | C21 | O1 | 119.9° | 120.0° |
| C21 | C20 | C19 | 119.5° | 120.0° |
| C21 | C20 | H3 | 120.2° | 120.0° |
| C20 | C19 | C16 | 120.2° | 120.0° |
| C19 | C20 | H3 | 120.3° | 120.0° |
| C20 | C19 | H4 | 119.9° | 120.0° |
| C14 | C15 | C16 | 120.0° | 119.8° |
| C15 | C14 | C13 | 120.0° | 120.1° |
| C14 | C15 | H5 | 120.0° | 120.1° |
| C15 | C14 | H6 | 120.0° | 120.0° |
| C15 | C16 | C19 | 119.9° | 120.1° |
| C15 | C16 | C17 | 120.2° | 119.7° |
| C16 | C15 | H5 | 120.0° | 120.1° |
| C14 | C13 | C12 | 120.1° | 119.8° |
| C14 | C13 | C18 | 120.0° | 120.4° |
| C13 | C14 | H6 | 120.0° | 119.9° |
| C19 | C16 | C17 | 119.9° | 120.2° |
| C16 | C19 | H4 | 119.9° | 120.0° |
| C16 | C17 | C18 | 120.0° | 119.8° |
| C16 | C17 | H7 | 120.0° | 120.1° |
| C12 | C13 | C18 | 119.9° | 119.8° |
| C13 | C12 | N2 | 110.9° | 109.5° |
| C13 | C12 | H9 | 109.1° | 109.5° |
| C13 | C12 | H10 | 109.1° | 109.5° |
| C13 | C18 | C17 | 119.9° | 120.2° |
| C13 | C18 | H8 | 120.1° | 119.9° |
| C12 | N2 | C11 | 109.1° | 111.0° |
| N2 | C12 | H9 | 109.1° | 109.5° |
| N2 | C12 | H10 | 109.1° | 109.4° |
| C12 | N2 | H11 | 109.6° | 111.0° |
| N2 | C11 | C10 | 110.6° | 109.5° |
| C11 | N2 | H11 | 109.5° | 111.0° |
| N2 | C11 | H13 | 109.2° | 109.5° |
| N2 | C11 | H14 | 109.2° | 109.5° |
| C11 | C10 | C3 | 112.0° | 109.5° |
| C10 | C11 | H13 | 109.2° | 109.4° |
| C10 | C11 | H14 | 109.2° | 109.5° |
| C11 | C10 | H15 | 108.9° | 109.5° |
| C11 | C10 | H16 | 108.8° | 109.5° |
| C10 | C3 | C4 | 126.0° | 126.5° |
| C10 | C3 | C2 | 128.3° | 126.5° |
| C3 | C10 | H15 | 108.8° | 109.5° |
| C3 | C10 | H16 | 108.8° | 109.5° |
| C18 | C17 | H7 | 120.0° | 120.1° |
| C17 | C18 | H8 | 120.1° | 120.0° |
| C6 | C5 | C4 | 120.0° | 119.7° |
| C5 | C6 | C7 | 119.9° | 120.5° |
| C5 | C6 | H23 | 120.0° | 119.7° |
| C6 | C5 | H24 | 120.0° | 120.1° |
| C5 | C4 | C3 | 133.7° | 134.0° |
| C5 | C4 | C9 | 120.5° | 119.9° |
| C4 | C5 | H24 | 120.0° | 120.2° |
| C6 | C7 | C8 | 120.1° | 120.6° |
| C6 | C7 | H22 | 119.9° | 119.7° |
| C7 | C6 | H23 | 120.1° | 119.7° |
| C4 | C3 | C2 | 105.7° | 107.0° |
| C3 | C4 | C9 | 105.8° | 106.1° |
| C3 | C2 | C1 | 125.5° | 125.1° |
| C3 | C2 | N1 | 109.3° | 109.9° |
| C4 | C9 | C8 | 119.5° | 119.4° |
| C4 | C9 | N1 | 109.4° | 107.1° |
| C7 | C8 | C9 | 119.9° | 119.8° |
| C7 | C8 | H21 | 120.0° | 120.1° |
| C8 | C7 | H22 | 119.9° | 119.7° |
| C1 | C2 | N1 | 125.2° | 125.0° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C2 | N1 | C9 | 109.8° | 109.9° |
| C2 | N1 | H17 | 125.1° | 125.1° |
| C8 | C9 | N1 | 131.1° | 133.5° |
| C9 | C8 | H21 | 120.0° | 120.1° |
| C9 | N1 | H17 | 125.0° | 125.0° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.4° |
| H18 | C1 | H19 | 109.4° | 109.5° |
| H18 | C1 | H20 | 109.5° | 109.4° |
| H19 | C1 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | N3 | C21 | H1 | 180.0° | 180.0° |
| O2 | N3 | C21 | C20 | 179.9° | 180.0° |
| O2 | N3 | C21 | O1 | 0.3° | 0.3° |
| N3 | C21 | C20 | O1 | 179.6° | 179.8° |
| N3 | C21 | C20 | C19 | 132.4° | 179.7° |
| C21 | N3 | O2 | H2 | 0.1° | 180.0° |
| N3 | C21 | C20 | H3 | 47.6° | 0.3° |
| C21 | C20 | C19 | H3 | 180.0° | 180.0° |
| C21 | C20 | C19 | C16 | 168.3° | 180.0° |
| C20 | C21 | N3 | H1 | 0.1° | 0.0° |
| C21 | C20 | C19 | H4 | 11.7° | 0.0° |
| O1 | C21 | C20 | C19 | 47.2° | 0.1° |
| O1 | C21 | N3 | H1 | 179.7° | 179.8° |
| O1 | C21 | C20 | H3 | 132.8° | 180.0° |
| C20 | C19 | C16 | C15 | 17.1° | 0.3° |
| C20 | C19 | C16 | H4 | 180.0° | 180.0° |
| C20 | C19 | C16 | C17 | 162.9° | 180.0° |
| C14 | C15 | C16 | H5 | 180.0° | 179.9° |
| C15 | C14 | C13 | H6 | 180.0° | 179.9° |
| C14 | C15 | C16 | C19 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.2° |
| C15 | C14 | C13 | C12 | 179.7° | 180.0° |
| C15 | C14 | C13 | C18 | 0.2° | 0.2° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C19 | C17 | 179.9° | 179.8° |
| C15 | C16 | C17 | C18 | 0.1° | 0.2° |
| C15 | C16 | C19 | H4 | 162.9° | 179.7° |
| C16 | C15 | C14 | H6 | 179.9° | 180.0° |
| C15 | C16 | C17 | H7 | 179.9° | 179.7° |
| C14 | C13 | C12 | C18 | 179.5° | 179.8° |
| C14 | C13 | C12 | N2 | 60.8° | 90.0° |
| C14 | C13 | C18 | C17 | 0.3° | 0.3° |
| C13 | C14 | C15 | H5 | 179.9° | 180.0° |
| C14 | C13 | C18 | H8 | 179.8° | 179.8° |
| C14 | C13 | C12 | H9 | 59.4° | 149.9° |
| C14 | C13 | C12 | H10 | 178.9° | 29.9° |
| C19 | C16 | C17 | C18 | 179.9° | 180.0° |
| C16 | C19 | C20 | H3 | 11.7° | 0.0° |
| C19 | C16 | C15 | H5 | 0.0° | 0.0° |
| C19 | C16 | C17 | H7 | 0.1° | 0.1° |
| C16 | C17 | C18 | C13 | 0.2° | 0.0° |
| C16 | C17 | C18 | H7 | 180.0° | 179.9° |
| C17 | C16 | C19 | H4 | 17.1° | 0.0° |
| C17 | C16 | C15 | H5 | 180.0° | 179.8° |
| C16 | C17 | C18 | H8 | 179.8° | 180.0° |
| C13 | C12 | N2 | H9 | 120.2° | 120.1° |
| C13 | C12 | N2 | H10 | 120.2° | 120.0° |
| C13 | C12 | N2 | C11 | 71.8° | 180.0° |
| C12 | C13 | C18 | C17 | 179.8° | 179.9° |
| C12 | C13 | C14 | H6 | 0.3° | 0.1° |
| C12 | C13 | C18 | H8 | 0.3° | 0.1° |
| C13 | C12 | H9 | H10 | 119.3° | 120.0° |
| C13 | C12 | N2 | H11 | 48.1° | 56.0° |
| C18 | C13 | C12 | N2 | 118.7° | 89.8° |
| C13 | C18 | C17 | H8 | 180.0° | 180.0° |
| C18 | C13 | C14 | H6 | 179.8° | 179.7° |
| C13 | C18 | C17 | H7 | 179.7° | 179.9° |
| C18 | C13 | C12 | H9 | 121.1° | 30.2° |
| C18 | C13 | C12 | H10 | 1.6° | 150.3° |
| C12 | N2 | C11 | H11 | 119.9° | 124.0° |
| C12 | N2 | C11 | C10 | 104.4° | 180.0° |
| N2 | C12 | H9 | H10 | 119.3° | 119.9° |
| C12 | N2 | C11 | H13 | 135.4° | 60.0° |
| C12 | N2 | C11 | H14 | 15.8° | 60.0° |
| N2 | C11 | C10 | H13 | 120.1° | 120.0° |
| N2 | C11 | C10 | H14 | 120.2° | 120.0° |
| N2 | C11 | C10 | C3 | 174.4° | 180.0° |
| C11 | N2 | C12 | H9 | 168.0° | 60.0° |
| C11 | N2 | C12 | H10 | 48.4° | 60.0° |
| N2 | C11 | H13 | H14 | 119.5° | 120.0° |
| N2 | C11 | C10 | H15 | 65.2° | 60.0° |
| N2 | C11 | C10 | H16 | 54.0° | 60.0° |
| C11 | C10 | C3 | H15 | 120.4° | 120.0° |
| C11 | C10 | C3 | H16 | 120.4° | 120.0° |
| C11 | C10 | C3 | C4 | 92.6° | 90.1° |
| C11 | C10 | C3 | C2 | 87.3° | 90.3° |
| C10 | C11 | N2 | H11 | 15.5° | 56.0° |
| C10 | C11 | H13 | H14 | 119.5° | 120.0° |
| C11 | C10 | H15 | H16 | 118.9° | 120.0° |
| C10 | C3 | C4 | C5 | 0.1° | 0.2° |
| C10 | C3 | C4 | C2 | 179.9° | 179.7° |
| C10 | C3 | C4 | C9 | 179.8° | 180.0° |
| C10 | C3 | C2 | C1 | 0.2° | 0.0° |
| C10 | C3 | C2 | N1 | 179.9° | 179.9° |
| C3 | C10 | C11 | H13 | 54.2° | 60.0° |
| C3 | C10 | C11 | H14 | 65.5° | 60.0° |
| C3 | C10 | H15 | H16 | 118.8° | 120.0° |
| C6 | C5 | C4 | H24 | 180.0° | 179.9° |
| C5 | C6 | C7 | H23 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.9° | 180.0° |
| C6 | C5 | C4 | C9 | 0.2° | 0.1° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H22 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C5 | C4 | C3 | C9 | 179.7° | 179.9° |
| C5 | C4 | C3 | C2 | 179.8° | 179.8° |
| C5 | C4 | C9 | C8 | 0.2° | 0.0° |
| C5 | C4 | C9 | N1 | 179.9° | 180.0° |
| C4 | C5 | C6 | H23 | 180.0° | 179.9° |
| C6 | C7 | C8 | H22 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H21 | 179.9° | 179.9° |
| C7 | C6 | C5 | H24 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 179.9° | 179.7° |
| C4 | C3 | C2 | N1 | 0.0° | 0.4° |
| C3 | C4 | C9 | C8 | 180.0° | 180.0° |
| C3 | C4 | C9 | N1 | 0.1° | 0.1° |
| C4 | C3 | C10 | H15 | 147.0° | 29.9° |
| C4 | C3 | C10 | H16 | 27.8° | 149.9° |
| C3 | C4 | C5 | H24 | 0.1° | 0.1° |
| C2 | C3 | C4 | C9 | 0.1° | 0.3° |
| C3 | C2 | C1 | N1 | 179.9° | 179.9° |
| C3 | C2 | N1 | C9 | 0.1° | 0.4° |
| C2 | C3 | C10 | H15 | 33.1° | 149.7° |
| C2 | C3 | C10 | H16 | 152.4° | 29.7° |
| C3 | C2 | N1 | H17 | 179.9° | 179.8° |
| C3 | C2 | C1 | H18 | 90.0° | 90.0° |
| C3 | C2 | C1 | H19 | 150.1° | 150.0° |
| C3 | C2 | C1 | H20 | 30.1° | 30.0° |
| C4 | C9 | C8 | C7 | 0.1° | 0.0° |
| C4 | C9 | N1 | C2 | 0.1° | 0.2° |
| C4 | C9 | C8 | N1 | 179.9° | 180.0° |
| C4 | C9 | N1 | H17 | 179.9° | 180.0° |
| C4 | C9 | C8 | H21 | 179.9° | 179.9° |
| C9 | C4 | C5 | H24 | 179.8° | 180.0° |
| C7 | C8 | C9 | H21 | 180.0° | 179.9° |
| C7 | C8 | C9 | N1 | 180.0° | 180.0° |
| C8 | C7 | C6 | H23 | 179.9° | 180.0° |
| C1 | C2 | N1 | C9 | 180.0° | 179.7° |
| C1 | C2 | N1 | H17 | 0.1° | 0.1° |
| C2 | C1 | H18 | H19 | 120.0° | 120.0° |
| C2 | C1 | H18 | H20 | 120.0° | 120.0° |
| C2 | C1 | H19 | H20 | 120.0° | 120.0° |
| C2 | N1 | C9 | C8 | 180.0° | 179.8° |
| C2 | N1 | C9 | H17 | 180.0° | 179.8° |
| N1 | C2 | C1 | H18 | 89.9° | 89.9° |
| N1 | C2 | C1 | H19 | 30.1° | 30.1° |
| N1 | C2 | C1 | H20 | 150.1° | 150.1° |
| C8 | C9 | N1 | H17 | 0.0° | 0.0° |
| C9 | C8 | C7 | H22 | 180.0° | 180.0° |
| N1 | C9 | C8 | H21 | 0.0° | 0.1° |
| H1 | N3 | O2 | H2 | 179.9° | 0.0° |
| H3 | C20 | C19 | H4 | 168.4° | 180.0° |
| H5 | C15 | C14 | H6 | 0.1° | 0.1° |
| H7 | C17 | C18 | H8 | 0.2° | 0.1° |
| H9 | C12 | N2 | H11 | 72.1° | 176.1° |
| H10 | C12 | N2 | H11 | 168.4° | 64.0° |
| H11 | N2 | C11 | H13 | 104.6° | 176.0° |
| H11 | N2 | C11 | H14 | 135.7° | 64.0° |
| H13 | C11 | C10 | H15 | 174.6° | 180.0° |
| H13 | C11 | C10 | H16 | 66.1° | 60.0° |
| H14 | C11 | C10 | H15 | 54.9° | 60.0° |
| H14 | C11 | C10 | H16 | 174.2° | 180.0° |
| H18 | C1 | H19 | H20 | 120.0° | 120.0° |
| H21 | C8 | C7 | H22 | 0.1° | 0.0° |
| H22 | C7 | C6 | H23 | 0.1° | 0.0° |
| H23 | C6 | C5 | H24 | 0.0° | 0.0° |
