B02
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C6 | sing | 1.53Å | 1.54Å | |
| C21 | C7 | sing | 1.53Å | 1.53Å | |
| O | C1 | doub | 1.22Å | 1.26Å | |
| C2 | C1 | sing | 1.41Å | 1.40Å | |
| C2 | C3 | doub | 1.36Å | 1.41Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C3 | sing | 1.51Å | 1.49Å | |
| C1 | N2 | sing | 1.35Å | 1.42Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.33Å | 1.36Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| N2 | C4 | sing | 1.36Å | 1.42Å | |
| N1 | C4 | doub | 1.32Å | 1.36Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.37Å | 1.36Å | |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.48Å | 1.50Å | |
| C19 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C20 | sing | 1.51Å | 1.51Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C21 | C7 | 60.1° | 60.0° |
| C21 | C6 | C7 | 59.7° | 60.0° |
| C21 | C6 | C3 | 109.4° | 117.5° |
| C21 | C6 | H7 | 119.4° | 117.5° |
| C6 | C21 | H8 | 120.0° | 117.5° |
| C6 | C21 | H9 | 120.0° | 117.5° |
| C21 | C7 | C6 | 60.3° | 60.0° |
| C21 | C7 | C8 | 117.2° | 117.5° |
| C7 | C21 | H8 | 120.0° | 117.5° |
| C7 | C21 | H9 | 120.0° | 117.6° |
| C21 | C7 | H10 | 117.2° | 117.5° |
| O | C1 | C2 | 121.3° | 120.6° |
| O | C1 | N2 | 120.5° | 120.6° |
| C1 | C2 | C3 | 120.6° | 118.9° |
| C2 | C1 | N2 | 118.2° | 118.7° |
| C1 | C2 | H6 | 119.7° | 120.5° |
| C2 | C3 | C6 | 119.9° | 120.0° |
| C2 | C3 | N1 | 120.2° | 120.1° |
| C3 | C2 | H6 | 119.7° | 120.6° |
| C7 | C6 | C3 | 113.6° | 117.5° |
| C6 | C7 | C8 | 114.8° | 117.5° |
| C7 | C6 | H7 | 119.5° | 117.6° |
| C6 | C7 | H10 | 117.1° | 117.5° |
| C6 | C3 | N1 | 119.9° | 119.9° |
| C3 | C6 | H7 | 120.4° | 115.5° |
| C1 | N2 | C5 | 118.6° | 120.1° |
| C1 | N2 | C4 | 119.5° | 119.8° |
| C7 | C8 | C13 | 120.5° | 119.9° |
| C7 | C8 | C9 | 121.4° | 119.9° |
| C8 | C7 | H10 | 117.6° | 115.6° |
| C8 | C13 | C12 | 121.0° | 120.1° |
| C13 | C8 | C9 | 118.0° | 120.3° |
| C8 | C13 | H11 | 119.5° | 120.0° |
| C13 | C12 | C11 | 120.4° | 119.9° |
| C12 | C13 | H11 | 119.5° | 119.9° |
| C13 | C12 | H12 | 119.8° | 120.1° |
| C3 | N1 | C4 | 121.6° | 121.3° |
| C8 | C9 | C10 | 121.4° | 120.1° |
| C8 | C9 | H14 | 119.3° | 120.0° |
| C12 | C11 | C10 | 119.2° | 119.7° |
| C12 | C11 | C14 | 120.1° | 120.1° |
| C11 | C12 | H12 | 119.8° | 120.1° |
| C5 | N2 | C4 | 121.8° | 120.1° |
| N2 | C5 | H1 | 109.5° | 109.5° |
| N2 | C5 | H2 | 109.5° | 109.5° |
| N2 | C5 | H3 | 109.4° | 109.5° |
| N2 | C4 | N1 | 119.9° | 121.2° |
| N2 | C4 | N3 | 120.8° | 119.4° |
| N1 | C4 | N3 | 119.3° | 119.4° |
| C9 | C10 | C11 | 119.9° | 119.9° |
| C9 | C10 | H13 | 120.1° | 120.1° |
| C10 | C9 | H14 | 119.3° | 119.9° |
| C4 | N3 | H4 | 120.0° | 120.0° |
| C4 | N3 | H5 | 120.0° | 120.0° |
| C10 | C11 | C14 | 120.7° | 120.2° |
| C11 | C10 | H13 | 120.0° | 120.0° |
| C11 | C14 | C19 | 119.0° | 120.1° |
| C11 | C14 | C15 | 121.9° | 120.1° |
| C14 | C19 | C18 | 119.7° | 119.8° |
| C19 | C14 | C15 | 119.1° | 119.8° |
| C14 | C19 | H15 | 120.2° | 120.1° |
| C19 | C18 | C17 | 121.1° | 120.1° |
| C18 | C19 | H15 | 120.1° | 120.0° |
| C19 | C18 | H16 | 119.5° | 119.9° |
| C14 | C15 | C16 | 120.8° | 119.9° |
| C14 | C15 | H21 | 119.6° | 120.1° |
| C18 | C17 | C16 | 119.8° | 120.3° |
| C17 | C18 | H16 | 119.5° | 120.0° |
| C18 | C17 | H17 | 120.1° | 119.9° |
| C15 | C16 | C17 | 119.5° | 120.1° |
| C15 | C16 | C20 | 121.1° | 120.0° |
| C16 | C15 | H21 | 119.6° | 120.0° |
| C17 | C16 | C20 | 119.4° | 119.9° |
| C16 | C17 | H17 | 120.1° | 119.9° |
| C16 | C20 | H18 | 109.5° | 109.5° |
| C16 | C20 | H19 | 109.5° | 109.4° |
| C16 | C20 | H20 | 109.5° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.4° |
| H1 | C5 | H3 | 109.4° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | N3 | H5 | 120.0° | 120.0° |
| H8 | C21 | H9 | 109.5° | 115.6° |
| H18 | C20 | H19 | 109.5° | 109.5° |
| H18 | C20 | H20 | 109.5° | 109.5° |
| H19 | C20 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C21 | C7 | H8 | 109.5° | 107.5° |
| C6 | C21 | C7 | H9 | 109.5° | 107.5° |
| C21 | C6 | C3 | C2 | 19.9° | 171.6° |
| C21 | C6 | C7 | C3 | 99.4° | 107.4° |
| C21 | C6 | C7 | H7 | 108.8° | 107.5° |
| C21 | C6 | C3 | H7 | 144.0° | 145.6° |
| C6 | C21 | C7 | C8 | 104.5° | 107.5° |
| C21 | C6 | C3 | N1 | 160.5° | 8.7° |
| C6 | C21 | H8 | H9 | 144.7° | 145.7° |
| C6 | C21 | C7 | H10 | 107.2° | 107.5° |
| C21 | C7 | C8 | H10 | 148.1° | 145.7° |
| C21 | C7 | C8 | C13 | 63.9° | 8.9° |
| C21 | C7 | C8 | C9 | 120.8° | 171.4° |
| C7 | C21 | H8 | H9 | 144.7° | 145.7° |
| O | C1 | C2 | N2 | 180.0° | 179.8° |
| O | C1 | C2 | C3 | 179.7° | 179.7° |
| O | C1 | N2 | C5 | 0.8° | 0.1° |
| O | C1 | N2 | C4 | 179.6° | 180.0° |
| O | C1 | C2 | H6 | 0.3° | 0.1° |
| C1 | C2 | C3 | H6 | 180.0° | 179.8° |
| C1 | C2 | C3 | C6 | 179.7° | 179.8° |
| C1 | C2 | C3 | N1 | 0.1° | 0.5° |
| C2 | C1 | N2 | C5 | 179.2° | 179.8° |
| C2 | C1 | N2 | C4 | 0.3° | 0.2° |
| C2 | C3 | C6 | C7 | 84.4° | 119.7° |
| C2 | C3 | C6 | N1 | 179.6° | 179.7° |
| C3 | C2 | C1 | N2 | 0.3° | 0.5° |
| C2 | C3 | N1 | C4 | 0.0° | 0.2° |
| C2 | C3 | C6 | H7 | 124.1° | 26.0° |
| C7 | C6 | C3 | H7 | 151.5° | 145.8° |
| C6 | C7 | C8 | H10 | 144.0° | 145.6° |
| C6 | C7 | C8 | C13 | 131.8° | 59.7° |
| C7 | C6 | C3 | N1 | 96.0° | 60.0° |
| C6 | C7 | C8 | C9 | 53.0° | 119.9° |
| C3 | C6 | C7 | C8 | 9.0° | 0.0° |
| C6 | C3 | N1 | C4 | 179.6° | 179.9° |
| C6 | C3 | C2 | H6 | 0.3° | 0.0° |
| C3 | C6 | C21 | H8 | 143.9° | 145.0° |
| C3 | C6 | C21 | H9 | 2.9° | 0.0° |
| C3 | C6 | C7 | H10 | 153.2° | 145.0° |
| C1 | N2 | C5 | C4 | 178.9° | 179.9° |
| C1 | N2 | C4 | N1 | 0.3° | 0.1° |
| C1 | N2 | C4 | N3 | 179.6° | 180.0° |
| C1 | N2 | C5 | H1 | 180.0° | 0.0° |
| C1 | N2 | C5 | H2 | 60.0° | 119.9° |
| C1 | N2 | C5 | H3 | 60.0° | 120.0° |
| N2 | C1 | C2 | H6 | 179.7° | 179.7° |
| C7 | C8 | C13 | C9 | 175.4° | 179.6° |
| C7 | C8 | C13 | C12 | 177.4° | 180.0° |
| C7 | C8 | C9 | C10 | 177.7° | 179.7° |
| C8 | C7 | C6 | H7 | 142.8° | 145.1° |
| C8 | C7 | C21 | H8 | 146.0° | 145.0° |
| C8 | C7 | C21 | H9 | 5.0° | 0.0° |
| C7 | C8 | C13 | H11 | 2.6° | 0.1° |
| C7 | C8 | C9 | H14 | 2.3° | 0.1° |
| C8 | C13 | C12 | H11 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.5° | 0.1° |
| C13 | C8 | C9 | C10 | 2.4° | 0.6° |
| C13 | C8 | C7 | H10 | 84.2° | 154.6° |
| C8 | C13 | C12 | H12 | 179.5° | 180.0° |
| C13 | C8 | C9 | H14 | 177.6° | 179.8° |
| C12 | C13 | C8 | C9 | 2.0° | 0.3° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.6° | 0.1° |
| C13 | C12 | C11 | C14 | 179.7° | 180.0° |
| C3 | N1 | C4 | N2 | 0.1° | 0.1° |
| C3 | N1 | C4 | N3 | 179.8° | 180.0° |
| N1 | C3 | C2 | H6 | 179.9° | 179.7° |
| N1 | C3 | C6 | H7 | 55.5° | 154.3° |
| C8 | C9 | C10 | H14 | 180.0° | 179.6° |
| C8 | C9 | C10 | C11 | 1.2° | 0.6° |
| C9 | C8 | C7 | H10 | 91.0° | 25.7° |
| C9 | C8 | C13 | H11 | 178.0° | 179.7° |
| C8 | C9 | C10 | H13 | 178.8° | 179.7° |
| C12 | C11 | C10 | C9 | 0.3° | 0.3° |
| C12 | C11 | C10 | C14 | 179.0° | 179.9° |
| C12 | C11 | C14 | C19 | 16.5° | 0.3° |
| C12 | C11 | C14 | C15 | 165.5° | 180.0° |
| C11 | C12 | C13 | H11 | 179.5° | 180.0° |
| C12 | C11 | C10 | H13 | 179.7° | 180.0° |
| C5 | N2 | C4 | N1 | 179.1° | 180.0° |
| C5 | N2 | C4 | N3 | 0.8° | 0.1° |
| N2 | C5 | H1 | H2 | 120.0° | 120.0° |
| N2 | C5 | H1 | H3 | 120.0° | 120.0° |
| N2 | C5 | H2 | H3 | 120.0° | 120.0° |
| N2 | C4 | N1 | N3 | 179.9° | 179.9° |
| C4 | N2 | C5 | H1 | 1.2° | 179.9° |
| C4 | N2 | C5 | H2 | 118.9° | 60.0° |
| C4 | N2 | C5 | H3 | 121.1° | 60.0° |
| N2 | C4 | N3 | H4 | 179.9° | 0.1° |
| N2 | C4 | N3 | H5 | 0.1° | 180.0° |
| N1 | C4 | N3 | H4 | 0.0° | 180.0° |
| N1 | C4 | N3 | H5 | 180.0° | 0.1° |
| C9 | C10 | C11 | H13 | 180.0° | 179.7° |
| C9 | C10 | C11 | C14 | 179.3° | 179.7° |
| C4 | N3 | H4 | H5 | 180.0° | 179.9° |
| C10 | C11 | C14 | C19 | 162.5° | 179.8° |
| C10 | C11 | C14 | C15 | 15.5° | 0.1° |
| C10 | C11 | C12 | H12 | 179.4° | 180.0° |
| C11 | C10 | C9 | H14 | 178.8° | 179.8° |
| C11 | C14 | C19 | C15 | 178.0° | 179.7° |
| C11 | C14 | C19 | C18 | 179.5° | 180.0° |
| C11 | C14 | C15 | C16 | 179.4° | 179.7° |
| C14 | C11 | C12 | H12 | 0.3° | 0.1° |
| C14 | C11 | C10 | H13 | 0.7° | 0.1° |
| C11 | C14 | C19 | H15 | 0.5° | 0.0° |
| C11 | C14 | C15 | H21 | 0.6° | 0.0° |
| C14 | C19 | C18 | H15 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.6° | 0.0° |
| C19 | C14 | C15 | C16 | 1.4° | 0.6° |
| C14 | C19 | C18 | H16 | 179.4° | 180.0° |
| C19 | C14 | C15 | H21 | 178.5° | 179.7° |
| C18 | C19 | C14 | C15 | 1.5° | 0.3° |
| C19 | C18 | C17 | H16 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.4° | 0.1° |
| C19 | C18 | C17 | H17 | 179.6° | 180.0° |
| C14 | C15 | C16 | H21 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.5° | 0.6° |
| C14 | C15 | C16 | C20 | 178.9° | 179.7° |
| C15 | C14 | C19 | H15 | 178.5° | 179.7° |
| C18 | C17 | C16 | C15 | 0.4° | 0.4° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | C20 | 179.9° | 180.0° |
| C17 | C18 | C19 | H15 | 179.4° | 179.9° |
| C15 | C16 | C17 | C20 | 179.4° | 179.6° |
| C15 | C16 | C17 | H17 | 179.6° | 179.7° |
| C15 | C16 | C20 | H18 | 90.3° | 89.6° |
| C15 | C16 | C20 | H19 | 149.7° | 30.3° |
| C15 | C16 | C20 | H20 | 29.7° | 150.3° |
| C16 | C17 | C18 | H16 | 179.6° | 179.9° |
| C17 | C16 | C20 | H18 | 90.3° | 90.0° |
| C17 | C16 | C20 | H19 | 29.7° | 150.1° |
| C17 | C16 | C20 | H20 | 149.7° | 30.1° |
| C17 | C16 | C15 | H21 | 179.5° | 179.7° |
| C20 | C16 | C17 | H17 | 0.2° | 0.1° |
| C16 | C20 | H18 | H19 | 120.0° | 119.9° |
| C16 | C20 | H18 | H20 | 120.0° | 120.1° |
| C16 | C20 | H19 | H20 | 120.0° | 120.0° |
| C20 | C16 | C15 | H21 | 1.1° | 0.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H7 | C6 | C21 | H8 | 0.5° | 0.1° |
| H7 | C6 | C21 | H9 | 141.6° | 144.9° |
| H7 | C6 | C7 | H10 | 1.4° | 0.1° |
| H8 | C21 | C7 | H10 | 2.3° | 0.0° |
| H9 | C21 | C7 | H10 | 143.3° | 145.1° |
| H11 | C13 | C12 | H12 | 0.5° | 0.0° |
| H13 | C10 | C9 | H14 | 1.2° | 0.1° |
| H15 | C19 | C18 | H16 | 0.6° | 0.0° |
| H16 | C18 | C17 | H17 | 0.4° | 0.0° |
| H18 | C20 | H19 | H20 | 120.0° | 120.1° |
