VCB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| C22 | C1 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C3 | sing | 1.48Å | 1.47Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| O4 | C5 | doub | 1.22Å | 1.23Å | |
| C3 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| C6 | C13 | sing | 1.51Å | 1.55Å | |
| C5 | N1 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | sing | 1.48Å | 1.50Å | |
| C2 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | O3 | doub | 1.21Å | 1.24Å | |
| C13 | O2 | sing | 1.34Å | 1.26Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C21 | 120.8° | 120.3° |
| C20 | C19 | C18 | 120.9° | 120.4° |
| C20 | C19 | H12 | 119.5° | 119.8° |
| C19 | C20 | H13 | 119.6° | 119.9° |
| C20 | C21 | C22 | 118.3° | 119.9° |
| C21 | C20 | H13 | 119.6° | 119.9° |
| C20 | C21 | H14 | 120.8° | 120.1° |
| C19 | C18 | C17 | 118.6° | 120.0° |
| C19 | C18 | H11 | 120.7° | 120.0° |
| C18 | C19 | H12 | 119.6° | 119.8° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C10 | C9 | C8 | 119.8° | 120.0° |
| C9 | C10 | H5 | 120.0° | 120.0° |
| C10 | C9 | H4 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C11 | C10 | H5 | 120.1° | 120.0° |
| C10 | C11 | H6 | 119.8° | 120.0° |
| C21 | C22 | C17 | 121.5° | 119.9° |
| C21 | C22 | C1 | 129.4° | 132.3° |
| C22 | C21 | H14 | 120.8° | 120.0° |
| C9 | C8 | C7 | 120.8° | 120.0° |
| C9 | C8 | H3 | 119.6° | 120.0° |
| C8 | C9 | H4 | 120.1° | 120.0° |
| C11 | C12 | C7 | 120.2° | 120.0° |
| C12 | C11 | H6 | 119.8° | 120.0° |
| C11 | C12 | H7 | 119.9° | 120.0° |
| C18 | C17 | C22 | 119.8° | 119.5° |
| C18 | C17 | C3 | 131.3° | 131.9° |
| C17 | C18 | H11 | 120.7° | 120.0° |
| C17 | C22 | C1 | 109.0° | 107.8° |
| C22 | C17 | C3 | 108.9° | 108.6° |
| C22 | C1 | O1 | 127.7° | 126.5° |
| C22 | C1 | C2 | 105.1° | 107.0° |
| C8 | C7 | C12 | 118.9° | 120.0° |
| C8 | C7 | C6 | 119.8° | 120.0° |
| C7 | C8 | H3 | 119.6° | 120.0° |
| C12 | C7 | C6 | 121.3° | 120.0° |
| C7 | C12 | H7 | 119.9° | 120.0° |
| C17 | C3 | C2 | 108.7° | 108.7° |
| C17 | C3 | C4 | 131.2° | 131.8° |
| C7 | C6 | N1 | 114.2° | 109.4° |
| C7 | C6 | C13 | 108.9° | 109.5° |
| C7 | C6 | H2 | 108.4° | 109.5° |
| O1 | C1 | C2 | 127.2° | 126.5° |
| C1 | C2 | C3 | 108.3° | 107.8° |
| C1 | C2 | C16 | 130.8° | 132.2° |
| O4 | C5 | N1 | 123.6° | 120.0° |
| O4 | C5 | C4 | 120.7° | 120.0° |
| C2 | C3 | C4 | 120.1° | 119.4° |
| C3 | C2 | C16 | 120.9° | 119.9° |
| C3 | C4 | C5 | 120.4° | 120.2° |
| C3 | C4 | C14 | 118.4° | 119.7° |
| N1 | C6 | C13 | 108.0° | 109.5° |
| C6 | N1 | C5 | 125.2° | 120.0° |
| N1 | C6 | H2 | 109.1° | 109.4° |
| C6 | N1 | H1 | 117.4° | 120.0° |
| C6 | C13 | O3 | 117.5° | 120.0° |
| C6 | C13 | O2 | 117.3° | 120.0° |
| C13 | C6 | H2 | 108.0° | 109.5° |
| N1 | C5 | C4 | 115.7° | 120.0° |
| C5 | N1 | H1 | 117.4° | 120.0° |
| C5 | C4 | C14 | 121.2° | 120.1° |
| C2 | C16 | C15 | 118.7° | 120.2° |
| C2 | C16 | H10 | 120.7° | 119.9° |
| C4 | C14 | C15 | 121.0° | 120.3° |
| C4 | C14 | H8 | 119.5° | 119.8° |
| O3 | C13 | O2 | 125.2° | 120.0° |
| C13 | O2 | H15 | 109.5° | 117.0° |
| C16 | C15 | C14 | 120.8° | 120.4° |
| C16 | C15 | H9 | 119.6° | 119.8° |
| C15 | C16 | H10 | 120.6° | 119.9° |
| C15 | C14 | H8 | 119.5° | 119.9° |
| C14 | C15 | H9 | 119.6° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C21 | H13 | 180.0° | 180.0° |
| C20 | C19 | C18 | H12 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | C19 | C18 | C17 | 0.8° | 0.0° |
| C20 | C19 | C18 | H11 | 179.2° | 180.0° |
| C19 | C20 | C21 | H14 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C21 | C22 | H14 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 0.0° | 0.0° |
| C20 | C21 | C22 | C1 | 179.1° | 180.0° |
| C21 | C20 | C19 | H12 | 179.5° | 180.0° |
| C19 | C18 | C17 | H11 | 180.0° | 179.9° |
| C19 | C18 | C17 | C22 | 0.7° | 0.0° |
| C19 | C18 | C17 | C3 | 179.4° | 180.0° |
| C18 | C19 | C20 | H13 | 179.5° | 179.9° |
| C9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C10 | C9 | C8 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C8 | C7 | 0.7° | 0.1° |
| C9 | C10 | C11 | H6 | 179.9° | 179.9° |
| C10 | C9 | C8 | H3 | 179.2° | 180.0° |
| C11 | C10 | C9 | C8 | 0.6° | 0.0° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.6° | 0.0° |
| C10 | C11 | C12 | H7 | 179.4° | 179.9° |
| C11 | C10 | C9 | H4 | 179.4° | 180.0° |
| C21 | C22 | C17 | C18 | 0.3° | 0.0° |
| C21 | C22 | C17 | C1 | 179.3° | 180.0° |
| C21 | C22 | C17 | C3 | 179.8° | 180.0° |
| C21 | C22 | C1 | O1 | 0.1° | 0.2° |
| C21 | C22 | C1 | C2 | 179.7° | 180.0° |
| C22 | C21 | C20 | H13 | 180.0° | 179.9° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.2° | 0.1° |
| C9 | C8 | C7 | C6 | 179.3° | 180.0° |
| C8 | C9 | C10 | H5 | 179.4° | 179.7° |
| C11 | C12 | C7 | C8 | 0.5° | 0.0° |
| C11 | C12 | C7 | H7 | 180.0° | 179.9° |
| C11 | C12 | C7 | C6 | 178.7° | 180.0° |
| C12 | C11 | C10 | H5 | 179.9° | 179.8° |
| C18 | C17 | C22 | C3 | 179.9° | 180.0° |
| C18 | C17 | C22 | C1 | 179.6° | 180.0° |
| C18 | C17 | C3 | C2 | 179.8° | 180.0° |
| C18 | C17 | C3 | C4 | 0.4° | 0.0° |
| C17 | C18 | C19 | H12 | 179.2° | 180.0° |
| C17 | C22 | C1 | O1 | 179.1° | 179.7° |
| C17 | C22 | C1 | C2 | 0.5° | 0.0° |
| C22 | C17 | C3 | C2 | 0.3° | 0.0° |
| C22 | C17 | C3 | C4 | 179.5° | 180.0° |
| C22 | C17 | C18 | H11 | 179.3° | 180.0° |
| C17 | C22 | C21 | H14 | 179.9° | 180.0° |
| C1 | C22 | C17 | C3 | 0.5° | 0.0° |
| C22 | C1 | O1 | C2 | 179.5° | 179.7° |
| C22 | C1 | C2 | C3 | 0.3° | 0.0° |
| C22 | C1 | C2 | C16 | 179.8° | 180.0° |
| C1 | C22 | C21 | H14 | 0.9° | 0.1° |
| C8 | C7 | C12 | C6 | 179.1° | 180.0° |
| C8 | C7 | C6 | N1 | 160.9° | 40.0° |
| C8 | C7 | C6 | C13 | 78.3° | 80.0° |
| C8 | C7 | C12 | H7 | 179.5° | 179.9° |
| C8 | C7 | C6 | H2 | 39.0° | 159.9° |
| C7 | C8 | C9 | H4 | 179.3° | 180.0° |
| C12 | C7 | C6 | N1 | 18.3° | 139.9° |
| C12 | C7 | C6 | C13 | 102.6° | 100.0° |
| C7 | C12 | C11 | H6 | 179.4° | 179.9° |
| C12 | C7 | C6 | H2 | 140.1° | 20.0° |
| C12 | C7 | C8 | H3 | 179.8° | 180.0° |
| C17 | C3 | C2 | C1 | 0.0° | 0.1° |
| C17 | C3 | C2 | C4 | 179.8° | 180.0° |
| C17 | C3 | C4 | C5 | 0.5° | 0.0° |
| C17 | C3 | C2 | C16 | 180.0° | 180.0° |
| C17 | C3 | C4 | C14 | 179.9° | 180.0° |
| C3 | C17 | C18 | H11 | 0.6° | 0.1° |
| C7 | C6 | N1 | C13 | 121.4° | 120.0° |
| C7 | C6 | N1 | H2 | 121.5° | 120.0° |
| C7 | C6 | C13 | H2 | 117.5° | 120.1° |
| C7 | C6 | N1 | C5 | 103.9° | 155.0° |
| C7 | C6 | C13 | O3 | 79.3° | 120.0° |
| C7 | C6 | C13 | O2 | 99.5° | 60.1° |
| C6 | C7 | C12 | H7 | 1.4° | 0.1° |
| C6 | C7 | C8 | H3 | 0.6° | 0.0° |
| C7 | C6 | N1 | H1 | 76.1° | 25.1° |
| O1 | C1 | C2 | C3 | 179.3° | 179.7° |
| O1 | C1 | C2 | C16 | 0.6° | 0.2° |
| C1 | C2 | C3 | C16 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C16 | C15 | 179.7° | 179.9° |
| C1 | C2 | C16 | H10 | 0.3° | 0.0° |
| O4 | C5 | C4 | C3 | 86.4° | 46.5° |
| O4 | C5 | N1 | C6 | 3.7° | 0.0° |
| O4 | C5 | N1 | C4 | 178.7° | 180.0° |
| O4 | C5 | C4 | C14 | 93.0° | 133.5° |
| O4 | C5 | N1 | H1 | 176.3° | 179.9° |
| C2 | C3 | C4 | C5 | 179.7° | 180.0° |
| C2 | C3 | C4 | C14 | 0.3° | 0.0° |
| C3 | C2 | C16 | C15 | 0.4° | 0.0° |
| C3 | C2 | C16 | H10 | 179.6° | 179.9° |
| C3 | C4 | C5 | N1 | 92.4° | 133.6° |
| C3 | C4 | C5 | C14 | 179.4° | 180.0° |
| C4 | C3 | C2 | C16 | 0.2° | 0.0° |
| C3 | C4 | C14 | C15 | 0.7° | 0.0° |
| C3 | C4 | C14 | H8 | 179.3° | 180.0° |
| N1 | C6 | C13 | H2 | 117.9° | 120.0° |
| C6 | N1 | C5 | H1 | 180.0° | 179.9° |
| C6 | N1 | C5 | C4 | 177.6° | 180.0° |
| N1 | C6 | C13 | O3 | 156.1° | 0.1° |
| N1 | C6 | C13 | O2 | 25.1° | 180.0° |
| C13 | C6 | N1 | C5 | 134.7° | 85.0° |
| C6 | C13 | O3 | O2 | 178.6° | 179.9° |
| C13 | C6 | N1 | H1 | 45.3° | 94.9° |
| C6 | C13 | O2 | H15 | 178.6° | 180.0° |
| N1 | C5 | C4 | C14 | 88.3° | 46.5° |
| C5 | N1 | C6 | H2 | 17.5° | 35.0° |
| C5 | C4 | C14 | C15 | 179.9° | 180.0° |
| C5 | C4 | C14 | H8 | 0.1° | 0.1° |
| C4 | C5 | N1 | H1 | 2.4° | 0.1° |
| C2 | C16 | C15 | H10 | 180.0° | 179.9° |
| C2 | C16 | C15 | C14 | 0.8° | 0.1° |
| C2 | C16 | C15 | H9 | 179.2° | 179.9° |
| C4 | C14 | C15 | C16 | 0.9° | 0.1° |
| C4 | C14 | C15 | H8 | 180.0° | 179.9° |
| C4 | C14 | C15 | H9 | 179.1° | 179.9° |
| O3 | C13 | C6 | H2 | 38.2° | 119.9° |
| O3 | C13 | O2 | H15 | 0.0° | 0.1° |
| O2 | C13 | C6 | H2 | 143.0° | 60.0° |
| C16 | C15 | C14 | H9 | 180.0° | 179.9° |
| C16 | C15 | C14 | H8 | 179.0° | 180.0° |
| C14 | C15 | C16 | H10 | 179.2° | 180.0° |
| H5 | C10 | C11 | H6 | 0.1° | 0.3° |
| H5 | C10 | C9 | H4 | 0.6° | 0.2° |
| H6 | C11 | C12 | H7 | 0.6° | 0.0° |
| H8 | C14 | C15 | H9 | 1.0° | 0.0° |
| H9 | C15 | C16 | H10 | 0.8° | 0.0° |
| H11 | C18 | C19 | H12 | 0.8° | 0.0° |
| H12 | C19 | C20 | H13 | 0.5° | 0.0° |
| H13 | C20 | C21 | H14 | 0.0° | 0.0° |
| H2 | C6 | N1 | H1 | 162.5° | 145.1° |
| H3 | C8 | C9 | H4 | 0.7° | 0.0° |
