YVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C21 | sing | 1.40Å | 1.37Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C5 | sing | 1.40Å | 1.41Å | |
| N | C6 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | sing | 1.48Å | 1.50Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | O | doub | 1.22Å | 1.23Å | |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.48Å | 1.47Å | |
| C13 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | N2 | sing | 1.37Å | 1.36Å | Aromatic |
| N1 | C14 | sing | 1.34Å | 1.39Å | Aromatic |
| N2 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C20 | sing | 1.35Å | 1.32Å | |
| C14 | C15 | doub | 1.41Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.47Å | 1.50Å | |
| C20 | O1 | doub | 1.22Å | 1.23Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C21 | C22 | 120.2° | 120.1° |
| N4 | C21 | C5 | 120.9° | 120.1° |
| C21 | N4 | H10 | 109.5° | 119.9° |
| C21 | N4 | H11 | 109.4° | 120.0° |
| C22 | C21 | C5 | 118.9° | 119.8° |
| C21 | C22 | C1 | 121.2° | 120.0° |
| C21 | C22 | H22 | 119.4° | 120.0° |
| C21 | C5 | N | 119.3° | 120.1° |
| C21 | C5 | C4 | 120.1° | 119.8° |
| C22 | C1 | C | 119.4° | 119.9° |
| C22 | C1 | C2 | 119.4° | 120.2° |
| C1 | C22 | H22 | 119.4° | 120.0° |
| C5 | N | C6 | 125.2° | 120.0° |
| N | C5 | C4 | 120.6° | 120.1° |
| C5 | N | H12 | 117.4° | 120.0° |
| N | C6 | C7 | 115.7° | 120.0° |
| N | C6 | O | 123.2° | 120.0° |
| C6 | N | H12 | 117.4° | 120.0° |
| C5 | C4 | C2 | 120.9° | 120.0° |
| C5 | C4 | H6 | 119.5° | 119.9° |
| C11 | C12 | C7 | 120.3° | 120.2° |
| C12 | C11 | C10 | 120.1° | 120.2° |
| C12 | C11 | H17 | 119.9° | 119.9° |
| C11 | C12 | H18 | 119.9° | 119.8° |
| C12 | C7 | C6 | 123.1° | 120.1° |
| C12 | C7 | C8 | 119.3° | 119.9° |
| C7 | C12 | H18 | 119.8° | 120.0° |
| C11 | C10 | C9 | 120.3° | 120.2° |
| C11 | C10 | H16 | 119.9° | 120.0° |
| C10 | C11 | H17 | 120.0° | 119.8° |
| C | C1 | C2 | 121.2° | 119.9° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C2 | C4 | 119.5° | 120.2° |
| C1 | C2 | C3 | 121.2° | 119.9° |
| C4 | C2 | C3 | 119.4° | 119.8° |
| C2 | C4 | H6 | 119.6° | 120.1° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H8 | 109.4° | 109.5° |
| C2 | C3 | H9 | 109.5° | 109.5° |
| C6 | C7 | C8 | 117.5° | 120.1° |
| C7 | C6 | O | 121.1° | 120.0° |
| C7 | C8 | C9 | 120.4° | 119.7° |
| C7 | C8 | H2 | 119.8° | 120.2° |
| C10 | C9 | C8 | 119.5° | 119.8° |
| C10 | C9 | C13 | 121.0° | 120.1° |
| C9 | C10 | H16 | 119.8° | 119.9° |
| C8 | C9 | C13 | 119.5° | 120.1° |
| C9 | C8 | H2 | 119.8° | 120.1° |
| C9 | C13 | N1 | 124.1° | 125.2° |
| C9 | C13 | N2 | 123.2° | 125.1° |
| N1 | C13 | N2 | 112.6° | 109.7° |
| C13 | N1 | C14 | 105.0° | 109.8° |
| C13 | N2 | C15 | 106.9° | 107.0° |
| C13 | N2 | H3 | 126.5° | 126.5° |
| N1 | C14 | C15 | 109.7° | 107.3° |
| N1 | C14 | C19 | 130.4° | 133.4° |
| N2 | C15 | C14 | 105.7° | 106.1° |
| N2 | C15 | C16 | 131.8° | 133.8° |
| C15 | N2 | H3 | 126.5° | 126.5° |
| N3 | C20 | C19 | 118.4° | 120.0° |
| N3 | C20 | O1 | 121.9° | 119.9° |
| C20 | N3 | H4 | 120.0° | 120.0° |
| C20 | N3 | H5 | 120.0° | 120.1° |
| C15 | C14 | C19 | 119.9° | 119.2° |
| C14 | C15 | C16 | 122.4° | 120.1° |
| C14 | C19 | C20 | 124.0° | 120.3° |
| C14 | C19 | C18 | 117.5° | 119.5° |
| C15 | C16 | C17 | 117.5° | 120.2° |
| C15 | C16 | H19 | 121.3° | 119.9° |
| C19 | C20 | O1 | 119.7° | 120.0° |
| C20 | C19 | C18 | 118.3° | 120.3° |
| C19 | C18 | C17 | 121.7° | 120.4° |
| C19 | C18 | H21 | 119.1° | 119.8° |
| C16 | C17 | C18 | 120.9° | 120.7° |
| C17 | C16 | H19 | 121.2° | 120.0° |
| C16 | C17 | H20 | 119.5° | 119.6° |
| C18 | C17 | H20 | 119.5° | 119.7° |
| C17 | C18 | H21 | 119.2° | 119.9° |
| H4 | N3 | H5 | 120.0° | 119.9° |
| H7 | C3 | H8 | 109.5° | 109.4° |
| H7 | C3 | H9 | 109.5° | 109.4° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | N4 | H11 | 109.5° | 120.0° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C21 | C22 | C5 | 179.2° | 180.0° |
| N4 | C21 | C22 | C1 | 178.9° | 180.0° |
| N4 | C21 | C5 | N | 2.4° | 0.0° |
| N4 | C21 | C5 | C4 | 179.4° | 179.7° |
| C21 | N4 | H10 | H11 | 120.0° | 180.0° |
| N4 | C21 | C22 | H22 | 1.1° | 0.0° |
| C21 | C22 | C1 | H22 | 180.0° | 180.0° |
| C22 | C21 | C5 | N | 176.9° | 180.0° |
| C22 | C21 | C5 | C4 | 0.2° | 0.3° |
| C21 | C22 | C1 | C | 179.6° | 180.0° |
| C21 | C22 | C1 | C2 | 0.3° | 0.3° |
| C22 | C21 | N4 | H10 | 180.0° | 0.0° |
| C22 | C21 | N4 | H11 | 60.0° | 180.0° |
| C5 | C21 | C22 | C1 | 0.4° | 0.0° |
| C21 | C5 | N | C4 | 177.1° | 179.7° |
| C21 | C5 | N | C6 | 83.8° | 145.1° |
| C21 | C5 | C4 | C2 | 0.9° | 0.3° |
| C21 | C5 | C4 | H6 | 179.1° | 180.0° |
| C5 | C21 | N4 | H10 | 0.8° | 180.0° |
| C5 | C21 | N4 | H11 | 120.8° | 0.0° |
| C21 | C5 | N | H12 | 96.2° | 35.0° |
| C5 | C21 | C22 | H22 | 179.6° | 180.0° |
| C22 | C1 | C | C2 | 179.8° | 179.7° |
| C22 | C1 | C2 | C4 | 0.4° | 0.2° |
| C22 | C1 | C2 | C3 | 177.9° | 179.7° |
| C22 | C1 | C | H13 | 90.1° | 89.8° |
| C22 | C1 | C | H14 | 149.9° | 30.3° |
| C22 | C1 | C | H15 | 29.9° | 150.2° |
| C5 | N | C6 | H12 | 180.0° | 180.0° |
| N | C5 | C4 | C2 | 176.1° | 180.0° |
| C5 | N | C6 | C7 | 167.4° | 175.5° |
| C5 | N | C6 | O | 10.3° | 4.5° |
| N | C5 | C4 | H6 | 3.9° | 0.3° |
| C6 | N | C5 | C4 | 93.2° | 34.6° |
| N | C6 | C7 | C12 | 93.4° | 0.3° |
| N | C6 | C7 | O | 177.8° | 180.0° |
| N | C6 | C7 | C8 | 88.4° | 180.0° |
| C5 | C4 | C2 | C1 | 1.0° | 0.0° |
| C5 | C4 | C2 | H6 | 180.0° | 179.7° |
| C5 | C4 | C2 | C3 | 177.3° | 180.0° |
| C4 | C5 | N | H12 | 86.8° | 145.3° |
| C11 | C12 | C7 | H18 | 180.0° | 179.4° |
| C12 | C11 | C10 | H17 | 180.0° | 179.7° |
| C11 | C12 | C7 | C6 | 176.9° | 179.7° |
| C11 | C12 | C7 | C8 | 1.3° | 0.5° |
| C12 | C11 | C10 | C9 | 0.4° | 0.3° |
| C12 | C11 | C10 | H16 | 179.6° | 179.7° |
| C7 | C12 | C11 | C10 | 0.8° | 0.5° |
| C12 | C7 | C6 | C8 | 178.2° | 179.7° |
| C12 | C7 | C6 | O | 88.8° | 179.7° |
| C12 | C7 | C8 | C9 | 0.5° | 0.3° |
| C12 | C7 | C8 | H2 | 179.5° | 179.7° |
| C7 | C12 | C11 | H17 | 179.2° | 179.7° |
| C11 | C10 | C9 | H16 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 1.2° | 0.0° |
| C11 | C10 | C9 | C13 | 177.1° | 180.0° |
| C10 | C11 | C12 | H18 | 179.2° | 180.0° |
| C | C1 | C2 | C4 | 179.7° | 180.0° |
| C | C1 | C2 | C3 | 2.0° | 0.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C | C1 | C22 | H22 | 0.4° | 0.0° |
| C1 | C2 | C4 | C3 | 178.3° | 179.9° |
| C1 | C2 | C4 | H6 | 179.0° | 179.8° |
| C1 | C2 | C3 | H7 | 90.9° | 90.0° |
| C1 | C2 | C3 | H8 | 149.1° | 150.0° |
| C1 | C2 | C3 | H9 | 29.1° | 29.9° |
| C2 | C1 | C | H13 | 90.1° | 90.0° |
| C2 | C1 | C | H14 | 29.9° | 150.0° |
| C2 | C1 | C | H15 | 149.9° | 30.0° |
| C2 | C1 | C22 | H22 | 179.8° | 179.8° |
| C4 | C2 | C3 | H7 | 90.8° | 90.0° |
| C4 | C2 | C3 | H8 | 29.2° | 30.0° |
| C4 | C2 | C3 | H9 | 149.2° | 150.0° |
| C3 | C2 | C4 | H6 | 2.7° | 0.3° |
| C2 | C3 | H7 | H8 | 120.0° | 120.0° |
| C2 | C3 | H7 | H9 | 120.0° | 120.0° |
| C2 | C3 | H8 | H9 | 120.0° | 120.0° |
| C6 | C7 | C8 | C9 | 177.8° | 180.0° |
| C6 | C7 | C8 | H2 | 2.2° | 0.0° |
| C7 | C6 | N | H12 | 12.6° | 4.5° |
| C6 | C7 | C12 | H18 | 3.1° | 0.3° |
| C8 | C7 | C6 | O | 89.4° | 0.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.0° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | C13 | 177.6° | 180.0° |
| C8 | C7 | C12 | H18 | 178.7° | 180.0° |
| O | C6 | N | H12 | 169.7° | 175.5° |
| C10 | C9 | C8 | C13 | 178.3° | 180.0° |
| C10 | C9 | C13 | N1 | 146.8° | 180.0° |
| C10 | C9 | C13 | N2 | 34.4° | 0.0° |
| C10 | C9 | C8 | H2 | 179.3° | 180.0° |
| C9 | C10 | C11 | H17 | 179.5° | 180.0° |
| C8 | C9 | C13 | N1 | 31.5° | 0.0° |
| C8 | C9 | C13 | N2 | 147.3° | 180.0° |
| C8 | C9 | C10 | H16 | 178.8° | 180.0° |
| C9 | C13 | N1 | N2 | 178.9° | 180.0° |
| C9 | C13 | N1 | C14 | 178.4° | 180.0° |
| C9 | C13 | N2 | C15 | 178.9° | 180.0° |
| C13 | C9 | C8 | H2 | 2.4° | 0.0° |
| C9 | C13 | N2 | H3 | 1.2° | 0.0° |
| C13 | C9 | C10 | H16 | 2.9° | 0.0° |
| N1 | C13 | N2 | C15 | 0.1° | 0.0° |
| C13 | N1 | C14 | C15 | 0.7° | 0.0° |
| C13 | N1 | C14 | C19 | 179.7° | 180.0° |
| N1 | C13 | N2 | H3 | 179.9° | 180.0° |
| N2 | C13 | N1 | C14 | 0.5° | 0.0° |
| C13 | N2 | C15 | H3 | 180.0° | 179.9° |
| C13 | N2 | C15 | C14 | 0.4° | 0.0° |
| C13 | N2 | C15 | C16 | 178.2° | 179.9° |
| N1 | C14 | C15 | N2 | 0.7° | 0.0° |
| N1 | C14 | C15 | C19 | 179.6° | 180.0° |
| N1 | C14 | C15 | C16 | 178.1° | 180.0° |
| N1 | C14 | C19 | C20 | 8.2° | 0.0° |
| N1 | C14 | C19 | C18 | 177.0° | 180.0° |
| N2 | C15 | C14 | C16 | 178.8° | 179.9° |
| N2 | C15 | C14 | C19 | 179.7° | 180.0° |
| N2 | C15 | C16 | C17 | 178.1° | 180.0° |
| N2 | C15 | C16 | H19 | 1.9° | 0.1° |
| N3 | C20 | C19 | C14 | 12.5° | 180.0° |
| N3 | C20 | C19 | O1 | 178.1° | 180.0° |
| N3 | C20 | C19 | C18 | 172.7° | 0.0° |
| C20 | N3 | H4 | H5 | 180.0° | 180.0° |
| C15 | C14 | C19 | C20 | 172.3° | 180.0° |
| C15 | C14 | C19 | C18 | 2.6° | 0.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C14 | C15 | N2 | H3 | 179.6° | 180.0° |
| C14 | C15 | C16 | H19 | 179.7° | 180.0° |
| C19 | C14 | C15 | C16 | 1.5° | 0.1° |
| C14 | C19 | C20 | C18 | 174.8° | 180.0° |
| C14 | C19 | C20 | O1 | 165.6° | 0.0° |
| C14 | C19 | C18 | C17 | 1.9° | 0.0° |
| C14 | C19 | C18 | H21 | 178.1° | 179.9° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.1° | 0.0° |
| C16 | C15 | N2 | H3 | 1.7° | 0.1° |
| C15 | C16 | C17 | H20 | 178.9° | 179.9° |
| C20 | C19 | C18 | C17 | 173.3° | 180.0° |
| C19 | C20 | N3 | H4 | 178.1° | 0.0° |
| C19 | C20 | N3 | H5 | 1.9° | 180.0° |
| C20 | C19 | C18 | H21 | 6.8° | 0.1° |
| O1 | C20 | C19 | C18 | 9.2° | 180.0° |
| O1 | C20 | N3 | H4 | 0.0° | 180.0° |
| O1 | C20 | N3 | H5 | 180.0° | 0.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H21 | 180.0° | 180.0° |
| C19 | C18 | C17 | H20 | 180.0° | 180.0° |
| C16 | C17 | C18 | H20 | 180.0° | 180.0° |
| C16 | C17 | C18 | H21 | 179.9° | 179.9° |
| C18 | C17 | C16 | H19 | 178.9° | 180.0° |
| H7 | C3 | H8 | H9 | 120.0° | 120.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
| H16 | C10 | C11 | H17 | 0.5° | 0.0° |
| H17 | C11 | C12 | H18 | 0.8° | 0.3° |
| H19 | C16 | C17 | H20 | 1.1° | 0.0° |
| H20 | C17 | C18 | H21 | 0.1° | 0.0° |
