B0X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| O27 | C26 | doub | 1.22Å | 1.19Å | |
| C26 | C3 | sing | 1.48Å | 1.46Å | |
| C26 | O28 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O25 | sing | 1.36Å | 1.40Å | |
| O25 | C24 | sing | 1.43Å | 1.42Å | |
| C24 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | N11 | doub | 1.30Å | 1.33Å | Aromatic |
| C10 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| N11 | C7 | sing | 1.36Å | 1.39Å | Aromatic |
| N9 | C23 | sing | 1.47Å | 1.47Å | |
| N9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.43Å | Aromatic |
| C7 | C14 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | O22 | sing | 1.36Å | 1.39Å | |
| O22 | C20 | sing | 1.36Å | 1.39Å | |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C30 | sing | 1.51Å | 1.50Å | |
| C19 | N18 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | N18 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C29 | sing | 1.51Å | 1.50Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| O28 | H15 | sing | 0.97Å | 0.95Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.2° |
| C5 | C4 | H2 | 120.2° | 120.0° |
| C4 | C5 | H3 | 119.9° | 119.9° |
| C4 | C3 | C26 | 119.9° | 120.1° |
| C4 | C3 | C2 | 120.2° | 119.7° |
| C3 | C4 | H2 | 120.1° | 120.0° |
| C5 | C6 | C1 | 120.1° | 120.3° |
| C6 | C5 | H3 | 119.8° | 119.9° |
| C5 | C6 | H4 | 120.0° | 119.9° |
| O27 | C26 | C3 | 121.0° | 120.0° |
| O27 | C26 | O28 | 124.0° | 120.0° |
| C3 | C26 | O28 | 115.0° | 120.0° |
| C26 | C3 | C2 | 119.9° | 120.1° |
| C26 | O28 | H15 | 109.5° | 117.0° |
| C3 | C2 | C1 | 120.5° | 119.8° |
| C3 | C2 | H1 | 119.7° | 120.1° |
| C6 | C1 | C2 | 119.2° | 120.0° |
| C6 | C1 | O25 | 121.7° | 120.0° |
| C1 | C6 | H4 | 120.0° | 119.8° |
| C2 | C1 | O25 | 119.0° | 120.0° |
| C1 | C2 | H1 | 119.8° | 120.1° |
| C1 | O25 | C24 | 110.8° | 117.0° |
| O25 | C24 | C10 | 109.8° | 109.5° |
| O25 | C24 | H13 | 109.4° | 109.5° |
| O25 | C24 | H14 | 109.4° | 109.5° |
| C24 | C10 | N11 | 122.5° | 125.0° |
| C24 | C10 | N9 | 123.4° | 124.9° |
| C10 | C24 | H13 | 109.4° | 109.5° |
| C10 | C24 | H14 | 109.4° | 109.4° |
| N11 | C10 | N9 | 114.2° | 110.1° |
| C10 | N11 | C7 | 106.1° | 109.7° |
| C10 | N9 | C23 | 130.2° | 126.4° |
| C10 | N9 | C8 | 106.0° | 107.3° |
| N11 | C7 | C8 | 106.9° | 106.9° |
| N11 | C7 | C14 | 132.9° | 133.6° |
| C23 | N9 | C8 | 123.8° | 126.4° |
| N9 | C23 | H10 | 109.5° | 109.4° |
| N9 | C23 | H11 | 109.5° | 109.5° |
| N9 | C23 | H12 | 109.5° | 109.5° |
| N9 | C8 | C7 | 106.8° | 106.0° |
| N9 | C8 | C13 | 133.0° | 134.1° |
| C8 | C7 | C14 | 120.2° | 119.5° |
| C7 | C8 | C13 | 120.2° | 119.9° |
| C7 | C14 | C15 | 119.7° | 120.0° |
| C7 | C14 | H6 | 120.1° | 120.0° |
| C8 | C13 | C12 | 119.8° | 119.6° |
| C8 | C13 | H5 | 120.1° | 120.2° |
| C14 | C15 | C12 | 120.2° | 120.6° |
| C15 | C14 | H6 | 120.2° | 120.0° |
| C14 | C15 | H7 | 119.9° | 119.7° |
| C13 | C12 | C15 | 119.9° | 120.3° |
| C13 | C12 | O22 | 119.6° | 119.8° |
| C12 | C13 | H5 | 120.1° | 120.2° |
| C15 | C12 | O22 | 120.5° | 119.9° |
| C12 | C15 | H7 | 119.9° | 119.7° |
| C12 | O22 | C20 | 116.3° | 118.0° |
| O22 | C20 | C21 | 121.1° | 120.5° |
| O22 | C20 | C19 | 119.7° | 120.5° |
| C20 | C21 | C16 | 118.6° | 118.3° |
| C21 | C20 | C19 | 119.2° | 119.1° |
| C20 | C21 | H9 | 120.7° | 120.8° |
| C21 | C16 | C17 | 119.0° | 119.3° |
| C21 | C16 | H8 | 120.5° | 120.3° |
| C16 | C21 | H9 | 120.7° | 120.8° |
| C20 | C19 | C30 | 119.6° | 119.6° |
| C20 | C19 | N18 | 122.5° | 120.7° |
| C16 | C17 | N18 | 122.8° | 120.9° |
| C16 | C17 | C29 | 119.5° | 119.6° |
| C17 | C16 | H8 | 120.5° | 120.4° |
| C30 | C19 | N18 | 117.8° | 119.7° |
| C19 | C30 | H19 | 109.5° | 109.5° |
| C19 | C30 | H20 | 109.5° | 109.5° |
| C19 | C30 | H21 | 109.5° | 109.5° |
| C19 | N18 | C17 | 117.8° | 121.8° |
| N18 | C17 | C29 | 117.7° | 119.5° |
| C17 | C29 | H16 | 109.5° | 109.5° |
| C17 | C29 | H17 | 109.4° | 109.5° |
| C17 | C29 | H18 | 109.4° | 109.5° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H10 | C23 | H12 | 109.5° | 109.4° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H13 | C24 | H14 | 109.4° | 109.4° |
| H16 | C29 | H17 | 109.5° | 109.5° |
| H16 | C29 | H18 | 109.5° | 109.4° |
| H17 | C29 | H18 | 109.5° | 109.4° |
| H19 | C30 | H20 | 109.5° | 109.4° |
| H19 | C30 | H21 | 109.5° | 109.5° |
| H20 | C30 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C5 | C4 | C3 | C26 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.5° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C3 | C26 | O27 | 8.6° | 180.0° |
| C4 | C3 | C26 | C2 | 179.9° | 180.0° |
| C4 | C3 | C26 | O28 | 170.7° | 0.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.8° | 180.0° |
| C3 | C4 | C5 | H3 | 179.9° | 179.9° |
| C5 | C6 | C1 | H4 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 0.1° | 0.5° |
| C5 | C6 | C1 | O25 | 179.9° | 179.8° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| O27 | C26 | C3 | O28 | 179.2° | 179.9° |
| O27 | C26 | C3 | C2 | 171.4° | 0.0° |
| O27 | C26 | O28 | H15 | 0.0° | 0.0° |
| C26 | C3 | C2 | C1 | 179.8° | 180.0° |
| C26 | C3 | C2 | H1 | 0.1° | 0.0° |
| C26 | C3 | C4 | H2 | 0.1° | 0.2° |
| C3 | C26 | O28 | H15 | 179.2° | 180.0° |
| O28 | C26 | C3 | C2 | 9.4° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.3° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | O25 | 179.9° | 180.0° |
| C2 | C3 | C4 | H2 | 179.8° | 179.8° |
| C6 | C1 | C2 | O25 | 179.9° | 179.7° |
| C6 | C1 | O25 | C24 | 6.7° | 0.3° |
| C6 | C1 | C2 | H1 | 179.8° | 179.8° |
| C1 | C6 | C5 | H3 | 179.9° | 179.7° |
| C2 | C1 | O25 | C24 | 173.2° | 180.0° |
| C2 | C1 | C6 | H4 | 179.9° | 179.9° |
| C1 | O25 | C24 | C10 | 93.3° | 180.0° |
| O25 | C1 | C2 | H1 | 0.1° | 0.1° |
| O25 | C1 | C6 | H4 | 0.1° | 0.2° |
| C1 | O25 | C24 | H13 | 146.7° | 60.0° |
| C1 | O25 | C24 | H14 | 26.8° | 60.0° |
| O25 | C24 | C10 | H13 | 120.1° | 120.1° |
| O25 | C24 | C10 | H14 | 120.1° | 120.0° |
| O25 | C24 | C10 | N11 | 133.0° | 89.9° |
| O25 | C24 | C10 | N9 | 46.8° | 90.5° |
| O25 | C24 | H13 | H14 | 119.8° | 120.0° |
| C24 | C10 | N11 | N9 | 179.8° | 179.6° |
| C24 | C10 | N11 | C7 | 179.9° | 180.0° |
| C24 | C10 | N9 | C23 | 0.2° | 0.2° |
| C24 | C10 | N9 | C8 | 180.0° | 179.8° |
| C10 | C24 | H13 | H14 | 119.8° | 119.9° |
| N11 | C10 | N9 | C23 | 180.0° | 179.8° |
| N11 | C10 | N9 | C8 | 0.1° | 0.3° |
| C10 | N11 | C7 | C8 | 0.0° | 0.4° |
| C10 | N11 | C7 | C14 | 180.0° | 179.9° |
| N11 | C10 | C24 | H13 | 106.9° | 150.0° |
| N11 | C10 | C24 | H14 | 12.9° | 30.1° |
| N9 | C10 | N11 | C7 | 0.1° | 0.4° |
| C10 | N9 | C23 | C8 | 179.8° | 179.9° |
| C10 | N9 | C8 | C7 | 0.2° | 0.0° |
| C10 | N9 | C8 | C13 | 179.9° | 180.0° |
| C10 | N9 | C23 | H10 | 180.0° | 90.1° |
| C10 | N9 | C23 | H11 | 60.0° | 29.9° |
| C10 | N9 | C23 | H12 | 60.0° | 150.0° |
| N9 | C10 | C24 | H13 | 73.3° | 29.6° |
| N9 | C10 | C24 | H14 | 166.9° | 149.5° |
| N11 | C7 | C8 | N9 | 0.1° | 0.2° |
| N11 | C7 | C8 | C14 | 180.0° | 179.7° |
| N11 | C7 | C8 | C13 | 179.9° | 179.8° |
| N11 | C7 | C14 | C15 | 179.9° | 179.7° |
| N11 | C7 | C14 | H6 | 0.1° | 0.3° |
| C23 | N9 | C8 | C7 | 180.0° | 179.9° |
| C23 | N9 | C8 | C13 | 0.3° | 0.0° |
| N9 | C23 | H10 | H11 | 120.0° | 120.0° |
| N9 | C23 | H10 | H12 | 120.0° | 120.0° |
| N9 | C23 | H11 | H12 | 120.0° | 120.0° |
| N9 | C8 | C7 | C13 | 179.7° | 180.0° |
| N9 | C8 | C7 | C14 | 179.9° | 180.0° |
| N9 | C8 | C13 | C12 | 179.8° | 180.0° |
| N9 | C8 | C13 | H5 | 0.2° | 0.1° |
| C8 | N9 | C23 | H10 | 0.2° | 90.0° |
| C8 | N9 | C23 | H11 | 120.2° | 150.0° |
| C8 | N9 | C23 | H12 | 119.8° | 30.0° |
| C8 | C7 | C14 | C15 | 0.1° | 0.0° |
| C7 | C8 | C13 | C12 | 0.2° | 0.1° |
| C7 | C8 | C13 | H5 | 179.9° | 180.0° |
| C8 | C7 | C14 | H6 | 179.9° | 180.0° |
| C14 | C7 | C8 | C13 | 0.1° | 0.0° |
| C7 | C14 | C15 | H6 | 180.0° | 180.0° |
| C7 | C14 | C15 | C12 | 0.1° | 0.0° |
| C7 | C14 | C15 | H7 | 179.9° | 180.0° |
| C8 | C13 | C12 | H5 | 180.0° | 179.9° |
| C8 | C13 | C12 | C15 | 0.1° | 0.1° |
| C8 | C13 | C12 | O22 | 180.0° | 180.0° |
| C14 | C15 | C12 | C13 | 0.1° | 0.0° |
| C14 | C15 | C12 | H7 | 180.0° | 180.0° |
| C14 | C15 | C12 | O22 | 180.0° | 180.0° |
| C13 | C12 | C15 | O22 | 179.9° | 180.0° |
| C13 | C12 | O22 | C20 | 119.1° | 112.2° |
| C13 | C12 | C15 | H7 | 179.9° | 180.0° |
| C15 | C12 | O22 | C20 | 61.0° | 67.8° |
| C15 | C12 | C13 | H5 | 179.9° | 180.0° |
| C12 | C15 | C14 | H6 | 179.9° | 180.0° |
| C12 | O22 | C20 | C21 | 46.0° | 6.2° |
| C12 | O22 | C20 | C19 | 134.1° | 174.0° |
| O22 | C12 | C13 | H5 | 0.0° | 0.0° |
| O22 | C12 | C15 | H7 | 0.0° | 0.0° |
| O22 | C20 | C21 | C19 | 179.9° | 179.8° |
| O22 | C20 | C21 | C16 | 180.0° | 179.8° |
| O22 | C20 | C19 | C30 | 0.1° | 0.0° |
| O22 | C20 | C19 | N18 | 180.0° | 180.0° |
| O22 | C20 | C21 | H9 | 0.0° | 0.2° |
| C20 | C21 | C16 | H9 | 180.0° | 179.5° |
| C20 | C21 | C16 | C17 | 0.1° | 0.5° |
| C21 | C20 | C19 | C30 | 180.0° | 179.8° |
| C21 | C20 | C19 | N18 | 0.1° | 0.2° |
| C20 | C21 | C16 | H8 | 179.8° | 179.8° |
| C16 | C21 | C20 | C19 | 0.1° | 0.5° |
| C21 | C16 | C17 | H8 | 180.0° | 179.7° |
| C21 | C16 | C17 | N18 | 0.1° | 0.3° |
| C21 | C16 | C17 | C29 | 180.0° | 179.8° |
| C20 | C19 | C30 | N18 | 180.0° | 179.9° |
| C20 | C19 | N18 | C17 | 0.1° | 0.1° |
| C19 | C20 | C21 | H9 | 179.9° | 180.0° |
| C20 | C19 | C30 | H19 | 180.0° | 90.0° |
| C20 | C19 | C30 | H20 | 60.0° | 30.0° |
| C20 | C19 | C30 | H21 | 60.0° | 150.0° |
| C16 | C17 | N18 | C19 | 0.1° | 0.0° |
| C16 | C17 | N18 | C29 | 179.9° | 179.9° |
| C17 | C16 | C21 | H9 | 179.9° | 180.0° |
| C16 | C17 | C29 | H16 | 179.9° | 90.0° |
| C16 | C17 | C29 | H17 | 60.1° | 150.0° |
| C16 | C17 | C29 | H18 | 59.9° | 30.0° |
| C30 | C19 | N18 | C17 | 180.0° | 180.0° |
| C19 | C30 | H19 | H20 | 120.0° | 120.0° |
| C19 | C30 | H19 | H21 | 120.0° | 120.0° |
| C19 | C30 | H20 | H21 | 120.0° | 120.0° |
| C19 | N18 | C17 | C29 | 180.0° | 179.9° |
| N18 | C19 | C30 | H19 | 0.0° | 90.0° |
| N18 | C19 | C30 | H20 | 120.0° | 150.1° |
| N18 | C19 | C30 | H21 | 120.0° | 30.1° |
| N18 | C17 | C16 | H8 | 179.8° | 180.0° |
| N18 | C17 | C29 | H16 | 0.0° | 90.1° |
| N18 | C17 | C29 | H17 | 120.0° | 30.0° |
| N18 | C17 | C29 | H18 | 120.0° | 150.0° |
| C29 | C17 | C16 | H8 | 0.1° | 0.1° |
| C17 | C29 | H16 | H17 | 120.0° | 120.1° |
| C17 | C29 | H16 | H18 | 120.0° | 120.0° |
| C17 | C29 | H17 | H18 | 119.9° | 120.0° |
| H2 | C4 | C5 | H3 | 0.1° | 0.2° |
| H3 | C5 | C6 | H4 | 0.1° | 0.2° |
| H6 | C14 | C15 | H7 | 0.1° | 0.0° |
| H8 | C16 | C21 | H9 | 0.1° | 0.2° |
| H10 | C23 | H11 | H12 | 120.0° | 120.0° |
| H16 | C29 | H17 | H18 | 120.0° | 119.9° |
| H19 | C30 | H20 | H21 | 120.0° | 119.9° |
