LVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C17 | sing | 1.51Å | 1.49Å | |
| C16 | C17 | doub | 1.38Å | 1.31Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.48Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.50Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.31Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.33Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.54Å | Aromatic |
| C14 | C12 | sing | 1.48Å | 1.50Å | |
| O13 | C12 | doub | 1.22Å | 1.17Å | |
| C12 | C4 | sing | 1.48Å | 1.51Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.34Å | Aromatic |
| O10 | N9 | doub | 1.22Å | 1.14Å | |
| C2 | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | N9 | sing | 1.48Å | 1.41Å | |
| C6 | C1 | sing | 1.39Å | 1.44Å | Aromatic |
| N9 | O11 | sing | 1.22Å | 1.15Å | |
| C1 | O8 | sing | 1.36Å | 1.43Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| O8 | H4 | sing | 0.97Å | 0.95Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C17 | C16 | 119.6° | 119.8° |
| C20 | C17 | C18 | 116.6° | 119.8° |
| C17 | C20 | H7 | 109.5° | 109.5° |
| C17 | C20 | H8 | 109.4° | 109.5° |
| C17 | C20 | H9 | 109.5° | 109.5° |
| C17 | C16 | C15 | 121.3° | 120.1° |
| C16 | C17 | C18 | 123.6° | 120.4° |
| C17 | C16 | H6 | 119.4° | 119.9° |
| C16 | C15 | C14 | 116.9° | 119.9° |
| C16 | C15 | H5 | 121.5° | 120.0° |
| C15 | C16 | H6 | 119.3° | 120.0° |
| C17 | C18 | C19 | 115.8° | 120.1° |
| C17 | C18 | H10 | 122.1° | 120.0° |
| C15 | C14 | C19 | 122.2° | 119.7° |
| C15 | C14 | C12 | 116.6° | 120.2° |
| C14 | C15 | H5 | 121.5° | 120.1° |
| C18 | C19 | C14 | 119.9° | 119.9° |
| C19 | C18 | H10 | 122.1° | 119.9° |
| C18 | C19 | H11 | 120.0° | 120.0° |
| C19 | C14 | C12 | 121.2° | 120.1° |
| C14 | C19 | H11 | 120.1° | 120.1° |
| C14 | C12 | O13 | 122.6° | 120.1° |
| C14 | C12 | C4 | 122.7° | 120.0° |
| O13 | C12 | C4 | 114.7° | 120.0° |
| C12 | C4 | C3 | 127.7° | 120.1° |
| C12 | C4 | C5 | 109.7° | 120.1° |
| C3 | C4 | C5 | 122.7° | 119.8° |
| C4 | C3 | C2 | 119.0° | 119.9° |
| C4 | C3 | H2 | 120.5° | 120.0° |
| C4 | C5 | C6 | 118.8° | 119.9° |
| C4 | C5 | H3 | 120.6° | 120.1° |
| C3 | C2 | C1 | 118.4° | 120.1° |
| C3 | C2 | H1 | 120.8° | 119.9° |
| C2 | C3 | H2 | 120.5° | 120.0° |
| C5 | C6 | N9 | 111.1° | 119.9° |
| C5 | C6 | C1 | 119.6° | 120.1° |
| C6 | C5 | H3 | 120.6° | 120.1° |
| O10 | N9 | C6 | 116.9° | 120.0° |
| O10 | N9 | O11 | 124.1° | 120.0° |
| C2 | C1 | C6 | 121.4° | 120.2° |
| C2 | C1 | O8 | 120.2° | 119.9° |
| C1 | C2 | H1 | 120.8° | 120.0° |
| N9 | C6 | C1 | 129.3° | 119.9° |
| C6 | N9 | O11 | 118.7° | 120.0° |
| C6 | C1 | O8 | 118.2° | 119.9° |
| C1 | O8 | H4 | 109.5° | 114.0° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C17 | C16 | C18 | 175.4° | 180.0° |
| C20 | C17 | C16 | C15 | 178.6° | 180.0° |
| C20 | C17 | C18 | C19 | 179.2° | 180.0° |
| C20 | C17 | C16 | H6 | 1.3° | 0.0° |
| C17 | C20 | H7 | H8 | 120.0° | 120.0° |
| C17 | C20 | H7 | H9 | 120.0° | 120.0° |
| C17 | C20 | H8 | H9 | 120.0° | 120.0° |
| C20 | C17 | C18 | H10 | 0.8° | 0.0° |
| C17 | C16 | C15 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 3.2° | 0.0° |
| C16 | C17 | C18 | C19 | 5.3° | 0.0° |
| C17 | C16 | C15 | H5 | 176.8° | 179.9° |
| C16 | C17 | C20 | H7 | 92.3° | 90.0° |
| C16 | C17 | C20 | H8 | 147.7° | 150.0° |
| C16 | C17 | C20 | H9 | 27.7° | 30.0° |
| C16 | C17 | C18 | H10 | 174.7° | 180.0° |
| C15 | C16 | C17 | C18 | 6.0° | 0.1° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.1° | 0.0° |
| C16 | C15 | C14 | C12 | 178.3° | 179.7° |
| C17 | C18 | C19 | H10 | 180.0° | 179.9° |
| C17 | C18 | C19 | C14 | 1.9° | 0.0° |
| C18 | C17 | C16 | H6 | 174.1° | 180.0° |
| C18 | C17 | C20 | H7 | 92.0° | 90.0° |
| C18 | C17 | C20 | H8 | 28.0° | 30.0° |
| C18 | C17 | C20 | H9 | 148.0° | 150.0° |
| C17 | C18 | C19 | H11 | 178.1° | 179.8° |
| C15 | C14 | C19 | C18 | 0.5° | 0.0° |
| C15 | C14 | C19 | C12 | 178.2° | 179.6° |
| C15 | C14 | C12 | O13 | 16.8° | 145.8° |
| C15 | C14 | C12 | C4 | 166.2° | 34.3° |
| C14 | C15 | C16 | H6 | 176.9° | 180.0° |
| C15 | C14 | C19 | H11 | 179.5° | 179.7° |
| C18 | C19 | C14 | H11 | 180.0° | 179.8° |
| C18 | C19 | C14 | C12 | 178.6° | 179.7° |
| C19 | C14 | C12 | O13 | 161.4° | 33.9° |
| C19 | C14 | C12 | C4 | 15.6° | 146.0° |
| C19 | C14 | C15 | H5 | 179.9° | 180.0° |
| C14 | C19 | C18 | H10 | 178.1° | 179.9° |
| C14 | C12 | O13 | C4 | 177.2° | 179.9° |
| C14 | C12 | C4 | C3 | 32.2° | 172.5° |
| C14 | C12 | C4 | C5 | 148.1° | 7.5° |
| C12 | C14 | C15 | H5 | 1.7° | 0.4° |
| C12 | C14 | C19 | H11 | 1.4° | 0.1° |
| O13 | C12 | C4 | C3 | 150.6° | 7.6° |
| O13 | C12 | C4 | C5 | 29.1° | 172.4° |
| C12 | C4 | C3 | C5 | 179.7° | 179.9° |
| C12 | C4 | C3 | C2 | 178.0° | 180.0° |
| C12 | C4 | C5 | C6 | 179.7° | 179.8° |
| C12 | C4 | C3 | H2 | 2.0° | 0.0° |
| C12 | C4 | C5 | H3 | 0.3° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C4 | C3 | C2 | C1 | 0.7° | 0.0° |
| C4 | C3 | C2 | H1 | 179.3° | 179.9° |
| C3 | C4 | C5 | H3 | 179.4° | 180.0° |
| C5 | C4 | C3 | C2 | 2.3° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | N9 | 178.4° | 179.9° |
| C4 | C5 | C6 | C1 | 2.6° | 0.5° |
| C5 | C4 | C3 | H2 | 177.7° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 2.4° | 0.3° |
| C3 | C2 | C1 | O8 | 177.4° | 180.0° |
| C5 | C6 | N9 | O10 | 28.1° | 0.0° |
| C5 | C6 | C1 | C2 | 4.2° | 0.6° |
| C5 | C6 | N9 | C1 | 178.9° | 179.5° |
| C5 | C6 | N9 | O11 | 146.8° | 180.0° |
| C5 | C6 | C1 | O8 | 179.3° | 179.7° |
| O10 | N9 | C6 | O11 | 174.9° | 180.0° |
| O10 | N9 | C6 | C1 | 150.8° | 179.5° |
| C2 | C1 | C6 | N9 | 177.0° | 179.9° |
| C2 | C1 | C6 | O8 | 175.1° | 179.7° |
| C1 | C2 | C3 | H2 | 179.3° | 180.0° |
| C2 | C1 | O8 | H4 | 164.9° | 90.0° |
| N9 | C6 | C1 | O8 | 1.9° | 0.2° |
| N9 | C6 | C5 | H3 | 1.6° | 0.2° |
| C1 | C6 | N9 | O11 | 34.3° | 0.5° |
| C6 | C1 | C2 | H1 | 177.6° | 179.8° |
| C1 | C6 | C5 | H3 | 177.4° | 179.8° |
| C6 | C1 | O8 | H4 | 10.3° | 90.2° |
| O8 | C1 | C2 | H1 | 2.6° | 0.1° |
| H1 | C2 | C3 | H2 | 0.7° | 0.0° |
| H5 | C15 | C16 | H6 | 3.1° | 0.0° |
| H7 | C20 | H8 | H9 | 120.0° | 120.0° |
| H10 | C18 | C19 | H11 | 1.9° | 0.3° |
