6BB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | N4 | sing | 1.40Å | 1.43Å | |
| C16 | F1 | sing | 1.35Å | 1.35Å | |
| N3 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| N3 | C13 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | C14 | sing | 1.35Å | 1.38Å | Aromatic |
| C13 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | C1 | doub | 1.37Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.48Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C10 | N2 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| O1 | C6 | sing | 1.36Å | 1.39Å | |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C12 | sing | 1.53Å | 1.55Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C6 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 120.4° | 120.0° |
| C19 | C18 | C17 | 119.6° | 120.2° |
| C19 | C18 | H9 | 120.2° | 119.8° |
| C18 | C19 | H10 | 119.8° | 120.0° |
| C19 | C20 | C15 | 120.6° | 120.0° |
| C20 | C19 | H10 | 119.8° | 120.0° |
| C19 | C20 | H11 | 119.7° | 120.0° |
| C18 | C17 | C16 | 120.1° | 120.1° |
| C18 | C17 | H8 | 119.9° | 119.9° |
| C17 | C18 | H9 | 120.2° | 120.0° |
| C20 | C15 | C16 | 118.4° | 119.8° |
| C20 | C15 | N4 | 119.7° | 120.1° |
| C15 | C20 | H11 | 119.7° | 120.0° |
| C17 | C16 | C15 | 120.9° | 119.9° |
| C17 | C16 | F1 | 117.7° | 120.0° |
| C16 | C17 | H8 | 120.0° | 120.0° |
| C16 | C15 | N4 | 121.9° | 120.1° |
| C15 | C16 | F1 | 121.4° | 120.1° |
| C15 | N4 | N3 | 120.6° | 125.9° |
| C15 | N4 | C14 | 129.4° | 125.9° |
| N4 | N3 | C13 | 106.3° | 108.6° |
| N3 | N4 | C14 | 110.0° | 108.2° |
| N3 | C13 | C1 | 111.3° | 108.1° |
| N3 | C13 | H6 | 124.3° | 126.0° |
| N4 | C14 | C1 | 107.9° | 107.6° |
| N4 | C14 | H7 | 126.0° | 126.3° |
| C13 | C1 | C14 | 104.4° | 107.5° |
| C13 | C1 | C2 | 127.6° | 126.3° |
| C1 | C13 | H6 | 124.3° | 125.9° |
| C14 | C1 | C2 | 127.9° | 126.2° |
| C1 | C14 | H7 | 126.0° | 126.2° |
| C1 | C2 | C3 | 118.0° | 120.9° |
| C1 | C2 | C6 | 123.9° | 120.9° |
| C9 | C10 | N2 | 109.8° | 109.5° |
| C10 | C9 | C8 | 112.5° | 109.3° |
| C10 | C9 | H17 | 108.7° | 109.5° |
| C10 | C9 | H18 | 108.7° | 109.5° |
| C9 | C10 | H19 | 109.4° | 109.4° |
| C9 | C10 | H20 | 109.4° | 109.5° |
| C10 | N2 | C11 | 113.6° | 111.2° |
| N2 | C10 | H19 | 109.4° | 109.5° |
| N2 | C10 | H20 | 109.4° | 109.4° |
| C10 | N2 | H21 | 108.4° | 111.0° |
| C3 | C2 | C6 | 118.0° | 118.2° |
| C2 | C3 | C4 | 119.3° | 119.1° |
| C2 | C3 | H1 | 120.3° | 120.5° |
| C2 | C6 | O1 | 118.8° | 120.6° |
| C2 | C6 | C5 | 117.3° | 119.0° |
| C9 | C8 | C7 | 111.5° | 109.5° |
| C9 | C8 | C12 | 110.6° | 109.2° |
| C9 | C8 | H16 | 108.1° | 109.6° |
| C8 | C9 | H17 | 108.7° | 109.5° |
| C8 | C9 | H18 | 108.7° | 109.6° |
| C6 | O1 | C7 | 120.7° | 117.0° |
| O1 | C6 | C5 | 123.8° | 120.5° |
| O1 | C7 | C8 | 109.0° | 109.5° |
| O1 | C7 | H14 | 109.6° | 109.4° |
| O1 | C7 | H15 | 109.6° | 109.5° |
| C3 | C4 | N1 | 123.3° | 121.0° |
| C4 | C3 | H1 | 120.3° | 120.4° |
| C3 | C4 | H12 | 118.3° | 119.5° |
| C7 | C8 | C12 | 110.1° | 109.5° |
| C8 | C7 | H14 | 109.6° | 109.5° |
| C8 | C7 | H15 | 109.6° | 109.5° |
| C7 | C8 | H16 | 108.4° | 109.6° |
| C8 | C12 | C11 | 111.2° | 109.3° |
| C8 | C12 | H4 | 109.0° | 109.5° |
| C8 | C12 | H5 | 109.0° | 109.5° |
| C12 | C8 | H16 | 108.1° | 109.5° |
| N2 | C11 | C12 | 110.1° | 109.5° |
| N2 | C11 | H2 | 109.3° | 109.5° |
| N2 | C11 | H3 | 109.3° | 109.4° |
| C11 | N2 | H21 | 108.4° | 111.0° |
| C12 | C11 | H2 | 109.3° | 109.4° |
| C12 | C11 | H3 | 109.3° | 109.4° |
| C11 | C12 | H4 | 109.1° | 109.5° |
| C11 | C12 | H5 | 109.0° | 109.5° |
| C6 | C5 | N1 | 123.7° | 120.7° |
| C6 | C5 | H13 | 118.1° | 119.6° |
| C4 | N1 | C5 | 118.3° | 122.1° |
| N1 | C4 | H12 | 118.4° | 119.5° |
| N1 | C5 | H13 | 118.1° | 119.6° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.4° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.5° |
| H19 | C10 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H10 | 180.0° | 179.7° |
| C19 | C18 | C17 | H9 | 180.0° | 180.0° |
| C18 | C19 | C20 | C15 | 1.1° | 0.5° |
| C19 | C18 | C17 | C16 | 1.7° | 0.0° |
| C19 | C18 | C17 | H8 | 178.3° | 180.0° |
| C18 | C19 | C20 | H11 | 178.9° | 180.0° |
| C20 | C19 | C18 | C17 | 0.8° | 0.3° |
| C19 | C20 | C15 | H11 | 180.0° | 179.5° |
| C19 | C20 | C15 | C16 | 2.1° | 0.5° |
| C19 | C20 | C15 | N4 | 178.1° | 179.8° |
| C20 | C19 | C18 | H9 | 179.2° | 179.8° |
| C18 | C17 | C16 | H8 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 2.9° | 0.0° |
| C18 | C17 | C16 | F1 | 179.6° | 180.0° |
| C17 | C18 | C19 | H10 | 179.2° | 180.0° |
| C20 | C15 | C16 | C17 | 3.0° | 0.3° |
| C20 | C15 | C16 | N4 | 179.8° | 179.7° |
| C20 | C15 | C16 | F1 | 179.5° | 179.7° |
| C20 | C15 | N4 | N3 | 32.2° | 179.8° |
| C20 | C15 | N4 | C14 | 145.6° | 0.3° |
| C15 | C20 | C19 | H10 | 178.9° | 179.7° |
| C17 | C16 | C15 | F1 | 177.4° | 180.0° |
| C17 | C16 | C15 | N4 | 177.2° | 179.9° |
| C16 | C17 | C18 | H9 | 178.3° | 180.0° |
| C16 | C15 | N4 | N3 | 147.5° | 0.1° |
| C16 | C15 | N4 | C14 | 34.7° | 180.0° |
| C15 | C16 | C17 | H8 | 177.2° | 180.0° |
| C16 | C15 | C20 | H11 | 177.9° | 180.0° |
| N4 | C15 | C16 | F1 | 0.2° | 0.1° |
| C15 | N4 | N3 | C14 | 178.2° | 179.9° |
| C15 | N4 | N3 | C13 | 179.5° | 180.0° |
| C15 | N4 | C14 | C1 | 178.8° | 179.8° |
| C15 | N4 | C14 | H7 | 1.2° | 0.2° |
| N4 | C15 | C20 | H11 | 1.9° | 0.3° |
| F1 | C16 | C17 | H8 | 0.4° | 0.0° |
| N4 | N3 | C13 | C1 | 2.8° | 0.2° |
| N3 | N4 | C14 | C1 | 0.9° | 0.1° |
| N4 | N3 | C13 | H6 | 177.2° | 179.9° |
| N3 | N4 | C14 | H7 | 179.1° | 179.9° |
| C13 | N3 | N4 | C14 | 2.3° | 0.1° |
| N3 | C13 | C1 | H6 | 180.0° | 179.9° |
| N3 | C13 | C1 | C14 | 2.3° | 0.3° |
| N3 | C13 | C1 | C2 | 179.5° | 180.0° |
| N4 | C14 | C1 | C13 | 0.8° | 0.2° |
| N4 | C14 | C1 | H7 | 180.0° | 180.0° |
| N4 | C14 | C1 | C2 | 178.0° | 180.0° |
| C13 | C1 | C14 | C2 | 177.2° | 179.7° |
| C13 | C1 | C2 | C3 | 0.3° | 130.0° |
| C13 | C1 | C2 | C6 | 177.1° | 50.2° |
| C13 | C1 | C14 | H7 | 179.2° | 179.7° |
| C14 | C1 | C2 | C3 | 176.3° | 50.3° |
| C14 | C1 | C2 | C6 | 0.5° | 129.5° |
| C14 | C1 | C13 | H6 | 177.7° | 179.8° |
| C1 | C2 | C3 | C6 | 176.9° | 179.8° |
| C1 | C2 | C6 | O1 | 3.2° | 0.0° |
| C1 | C2 | C3 | C4 | 178.6° | 180.0° |
| C1 | C2 | C6 | C5 | 179.2° | 179.7° |
| C1 | C2 | C3 | H1 | 1.4° | 0.0° |
| C2 | C1 | C13 | H6 | 0.5° | 0.1° |
| C2 | C1 | C14 | H7 | 2.0° | 0.0° |
| C9 | C10 | N2 | H19 | 120.1° | 120.0° |
| C9 | C10 | N2 | H20 | 120.1° | 120.0° |
| C10 | C9 | C8 | H17 | 120.4° | 119.9° |
| C10 | C9 | C8 | H18 | 120.4° | 120.0° |
| C10 | C9 | C8 | C7 | 173.1° | 177.6° |
| C10 | C9 | C8 | C12 | 50.3° | 57.7° |
| C9 | C10 | N2 | C11 | 59.2° | 61.7° |
| C10 | C9 | C8 | H16 | 67.9° | 62.2° |
| C10 | C9 | H17 | H18 | 118.6° | 120.0° |
| C9 | C10 | H19 | H20 | 119.8° | 120.0° |
| C9 | C10 | N2 | H21 | 179.8° | 174.2° |
| N2 | C10 | C9 | C8 | 53.2° | 59.2° |
| C10 | N2 | C11 | H21 | 120.6° | 124.1° |
| C10 | N2 | C11 | C12 | 60.9° | 61.7° |
| C10 | N2 | C11 | H2 | 59.2° | 178.3° |
| C10 | N2 | C11 | H3 | 179.0° | 58.3° |
| N2 | C10 | C9 | H17 | 67.3° | 179.2° |
| N2 | C10 | C9 | H18 | 173.6° | 60.9° |
| N2 | C10 | H19 | H20 | 119.8° | 120.0° |
| C3 | C2 | C6 | O1 | 180.0° | 179.8° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C3 | C2 | C6 | C5 | 2.4° | 0.5° |
| C2 | C3 | C4 | N1 | 0.5° | 0.0° |
| C2 | C3 | C4 | H12 | 179.5° | 180.0° |
| C2 | C6 | O1 | C5 | 177.5° | 179.7° |
| C2 | C6 | O1 | C7 | 163.2° | 180.0° |
| C6 | C2 | C3 | C4 | 1.7° | 0.2° |
| C2 | C6 | C5 | N1 | 2.1° | 0.5° |
| C6 | C2 | C3 | H1 | 178.3° | 179.7° |
| C2 | C6 | C5 | H13 | 177.8° | 179.7° |
| C9 | C8 | C7 | O1 | 65.7° | 65.3° |
| C9 | C8 | C7 | C12 | 123.1° | 119.7° |
| C9 | C8 | C7 | H16 | 118.8° | 120.2° |
| C9 | C8 | C12 | H16 | 118.1° | 120.0° |
| C9 | C8 | C12 | C11 | 51.1° | 57.6° |
| C9 | C8 | C12 | H4 | 69.2° | 177.6° |
| C9 | C8 | C12 | H5 | 171.3° | 62.3° |
| C9 | C8 | C7 | H14 | 54.2° | 54.7° |
| C9 | C8 | C7 | H15 | 174.3° | 174.7° |
| C8 | C9 | H17 | H18 | 118.6° | 120.2° |
| C8 | C9 | C10 | H19 | 66.9° | 60.8° |
| C8 | C9 | C10 | H20 | 173.2° | 179.2° |
| C6 | O1 | C7 | C8 | 172.7° | 180.0° |
| O1 | C6 | C5 | N1 | 179.6° | 179.8° |
| O1 | C6 | C5 | H13 | 0.4° | 0.0° |
| C6 | O1 | C7 | H14 | 52.8° | 60.0° |
| C6 | O1 | C7 | H15 | 67.4° | 60.0° |
| O1 | C7 | C8 | H14 | 119.9° | 120.0° |
| O1 | C7 | C8 | H15 | 120.0° | 120.0° |
| O1 | C7 | C8 | C12 | 171.2° | 175.0° |
| C7 | O1 | C6 | C5 | 19.3° | 0.3° |
| O1 | C7 | H14 | H15 | 120.2° | 120.0° |
| O1 | C7 | C8 | H16 | 53.1° | 54.9° |
| C3 | C4 | N1 | H12 | 180.0° | 180.0° |
| C3 | C4 | N1 | C5 | 0.1° | 0.0° |
| C7 | C8 | C12 | H16 | 118.2° | 120.1° |
| C7 | C8 | C12 | C11 | 174.7° | 177.5° |
| C7 | C8 | C12 | H4 | 54.5° | 62.5° |
| C7 | C8 | C12 | H5 | 65.0° | 57.6° |
| C8 | C7 | H14 | H15 | 120.2° | 120.0° |
| C7 | C8 | C9 | H17 | 52.7° | 62.5° |
| C7 | C8 | C9 | H18 | 66.5° | 57.6° |
| C8 | C12 | C11 | N2 | 55.8° | 59.2° |
| C8 | C12 | C11 | H4 | 120.2° | 120.0° |
| C8 | C12 | C11 | H5 | 120.2° | 119.9° |
| C8 | C12 | C11 | H2 | 64.3° | 179.2° |
| C8 | C12 | C11 | H3 | 175.9° | 60.8° |
| C8 | C12 | H4 | H5 | 119.2° | 120.1° |
| C12 | C8 | C7 | H14 | 68.9° | 65.0° |
| C12 | C8 | C7 | H15 | 51.2° | 55.0° |
| C12 | C8 | C9 | H17 | 70.2° | 177.6° |
| C12 | C8 | C9 | H18 | 170.7° | 62.3° |
| N2 | C11 | C12 | H2 | 120.1° | 120.0° |
| N2 | C11 | C12 | H3 | 120.1° | 120.0° |
| N2 | C11 | H2 | H3 | 119.7° | 120.0° |
| N2 | C11 | C12 | H4 | 64.5° | 179.1° |
| N2 | C11 | C12 | H5 | 176.0° | 60.8° |
| C11 | N2 | C10 | H19 | 60.9° | 58.2° |
| C11 | N2 | C10 | H20 | 179.2° | 178.3° |
| C12 | C11 | H2 | H3 | 119.7° | 120.0° |
| C11 | C12 | H4 | H5 | 119.2° | 120.1° |
| C11 | C12 | C8 | H16 | 67.0° | 62.3° |
| C12 | C11 | N2 | H21 | 178.5° | 174.2° |
| C6 | C5 | N1 | C4 | 0.9° | 0.2° |
| C6 | C5 | N1 | H13 | 180.0° | 179.8° |
| N1 | C4 | C3 | H1 | 179.5° | 180.0° |
| C4 | N1 | C5 | H13 | 179.0° | 180.0° |
| C5 | N1 | C4 | H12 | 179.9° | 180.0° |
| H1 | C3 | C4 | H12 | 0.5° | 0.0° |
| H2 | C11 | C12 | H4 | 175.5° | 60.8° |
| H2 | C11 | C12 | H5 | 55.9° | 59.2° |
| H2 | C11 | N2 | H21 | 61.4° | 54.2° |
| H3 | C11 | C12 | H4 | 55.6° | 59.1° |
| H3 | C11 | C12 | H5 | 63.9° | 179.2° |
| H3 | C11 | N2 | H21 | 58.4° | 65.8° |
| H4 | C12 | C8 | H16 | 172.7° | 57.6° |
| H5 | C12 | C8 | H16 | 53.2° | 177.8° |
| H8 | C17 | C18 | H9 | 1.7° | 0.0° |
| H9 | C18 | C19 | H10 | 0.8° | 0.0° |
| H10 | C19 | C20 | H11 | 1.0° | 0.3° |
| H14 | C7 | C8 | H16 | 173.0° | 174.9° |
| H15 | C7 | C8 | H16 | 66.9° | 65.1° |
| H16 | C8 | C9 | H17 | 171.7° | 57.7° |
| H16 | C8 | C9 | H18 | 52.5° | 177.8° |
| H17 | C9 | C10 | H19 | 172.7° | 59.1° |
| H17 | C9 | C10 | H20 | 52.8° | 60.9° |
| H18 | C9 | C10 | H19 | 53.5° | 179.1° |
| H18 | C9 | C10 | H20 | 66.3° | 59.1° |
| H19 | C10 | N2 | H21 | 59.7° | 65.8° |
| H20 | C10 | N2 | H21 | 60.2° | 54.2° |
