B5J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | P02 | sing | 1.81Å | 1.88Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| P02 | C15 | sing | 1.81Å | 1.88Å | |
| P02 | C09 | sing | 1.81Å | 1.88Å | |
| P02 | C01 | sing | 1.82Å | 1.86Å | |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | C05 | 119.2° | 120.0° |
| C06 | C07 | C08 | 120.3° | 120.0° |
| C07 | C06 | H10 | 120.4° | 120.0° |
| C06 | C07 | H11 | 119.8° | 120.0° |
| C06 | C05 | C04 | 120.5° | 119.9° |
| C06 | C05 | H9 | 119.8° | 120.0° |
| C05 | C06 | H10 | 120.4° | 120.0° |
| C07 | C08 | C03 | 120.8° | 120.0° |
| C08 | C07 | H11 | 119.8° | 120.0° |
| C07 | C08 | H12 | 119.6° | 120.0° |
| C05 | C04 | C03 | 120.7° | 120.0° |
| C05 | C04 | H8 | 119.6° | 120.0° |
| C04 | C05 | H9 | 119.8° | 120.0° |
| C08 | C03 | C04 | 118.5° | 120.0° |
| C08 | C03 | P02 | 121.5° | 120.0° |
| C03 | C08 | H12 | 119.6° | 120.0° |
| C04 | C03 | P02 | 120.0° | 120.0° |
| C03 | C04 | H8 | 119.7° | 120.0° |
| C03 | P02 | C15 | 111.3° | 109.5° |
| C03 | P02 | C09 | 114.2° | 109.5° |
| C03 | P02 | C01 | 106.8° | 109.4° |
| C13 | C14 | C09 | 120.2° | 120.0° |
| C14 | C13 | C12 | 120.9° | 120.0° |
| C14 | C13 | H2 | 119.6° | 120.0° |
| C13 | C14 | H15 | 119.9° | 120.0° |
| C14 | C09 | P02 | 123.7° | 120.0° |
| C14 | C09 | C10 | 118.3° | 120.0° |
| C09 | C14 | H15 | 119.9° | 119.9° |
| C17 | C16 | C15 | 120.9° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C16 | C17 | H3 | 119.9° | 120.0° |
| C17 | C16 | H16 | 119.6° | 120.0° |
| C16 | C15 | P02 | 120.2° | 120.0° |
| C16 | C15 | C20 | 118.6° | 120.0° |
| C15 | C16 | H16 | 119.5° | 120.0° |
| C17 | C18 | C19 | 119.4° | 120.0° |
| C18 | C17 | H3 | 119.9° | 120.0° |
| C17 | C18 | H17 | 120.3° | 120.0° |
| C13 | C12 | C11 | 119.2° | 120.0° |
| C12 | C13 | H2 | 119.6° | 120.1° |
| C13 | C12 | H14 | 120.4° | 120.0° |
| C15 | P02 | C09 | 110.9° | 109.5° |
| C15 | P02 | C01 | 106.9° | 109.5° |
| P02 | C15 | C20 | 121.2° | 120.0° |
| C09 | P02 | C01 | 106.2° | 109.5° |
| P02 | C09 | C10 | 117.9° | 120.0° |
| P02 | C01 | H5 | 109.5° | 109.5° |
| P02 | C01 | H6 | 109.5° | 109.4° |
| P02 | C01 | H7 | 109.5° | 109.4° |
| C15 | C20 | C19 | 120.7° | 120.0° |
| C15 | C20 | H4 | 119.7° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.0° |
| C19 | C18 | H17 | 120.3° | 120.0° |
| C18 | C19 | H18 | 119.8° | 120.0° |
| C09 | C10 | C11 | 121.4° | 120.0° |
| C09 | C10 | H1 | 119.3° | 120.0° |
| C19 | C20 | H4 | 119.7° | 120.0° |
| C20 | C19 | H18 | 119.9° | 120.0° |
| C12 | C11 | C10 | 120.1° | 120.0° |
| C12 | C11 | H13 | 120.0° | 120.0° |
| C11 | C12 | H14 | 120.4° | 120.0° |
| C11 | C10 | H1 | 119.3° | 120.0° |
| C10 | C11 | H13 | 120.0° | 120.0° |
| H5 | C01 | H6 | 109.4° | 109.5° |
| H5 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | C05 | H10 | 180.0° | 179.7° |
| C06 | C07 | C08 | H11 | 180.0° | 179.7° |
| C07 | C06 | C05 | C04 | 0.1° | 0.1° |
| C06 | C07 | C08 | C03 | 0.5° | 0.5° |
| C07 | C06 | C05 | H9 | 179.9° | 180.0° |
| C06 | C07 | C08 | H12 | 179.5° | 180.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.2° |
| C06 | C05 | C04 | H9 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.6° | 0.1° |
| C06 | C05 | C04 | H8 | 179.4° | 180.0° |
| C05 | C06 | C07 | H11 | 179.9° | 180.0° |
| C07 | C08 | C03 | H12 | 180.0° | 179.5° |
| C07 | C08 | C03 | C04 | 0.9° | 0.5° |
| C07 | C08 | C03 | P02 | 179.6° | 179.7° |
| C08 | C07 | C06 | H10 | 179.9° | 180.0° |
| C05 | C04 | C03 | C08 | 1.0° | 0.2° |
| C05 | C04 | C03 | H8 | 180.0° | 180.0° |
| C05 | C04 | C03 | P02 | 179.7° | 180.0° |
| C04 | C05 | C06 | H10 | 179.9° | 179.7° |
| C08 | C03 | C04 | P02 | 178.7° | 179.8° |
| C08 | C03 | P02 | C15 | 5.2° | 96.1° |
| C08 | C03 | P02 | C09 | 121.4° | 143.9° |
| C08 | C03 | P02 | C01 | 121.5° | 23.9° |
| C08 | C03 | C04 | H8 | 179.0° | 179.7° |
| C03 | C08 | C07 | H11 | 179.5° | 179.7° |
| C04 | C03 | P02 | C15 | 173.4° | 84.2° |
| C04 | C03 | P02 | C09 | 60.0° | 35.9° |
| C04 | C03 | P02 | C01 | 57.1° | 155.9° |
| C03 | C04 | C05 | H9 | 179.4° | 180.0° |
| C04 | C03 | C08 | H12 | 179.1° | 180.0° |
| C03 | P02 | C09 | C14 | 12.6° | 36.6° |
| C03 | P02 | C15 | C16 | 44.5° | 30.3° |
| C03 | P02 | C15 | C09 | 128.4° | 120.0° |
| C03 | P02 | C15 | C01 | 116.3° | 120.0° |
| C03 | P02 | C09 | C01 | 117.4° | 120.0° |
| C03 | P02 | C15 | C20 | 136.2° | 150.0° |
| C03 | P02 | C09 | C10 | 167.0° | 143.4° |
| C03 | P02 | C01 | H5 | 180.0° | 60.0° |
| C03 | P02 | C01 | H6 | 60.0° | 180.0° |
| C03 | P02 | C01 | H7 | 60.0° | 60.0° |
| P02 | C03 | C04 | H8 | 0.4° | 0.0° |
| P02 | C03 | C08 | H12 | 0.4° | 0.2° |
| C13 | C14 | C09 | H15 | 180.0° | 179.2° |
| C14 | C13 | C12 | H2 | 180.0° | 179.4° |
| C13 | C14 | C09 | P02 | 180.0° | 179.4° |
| C13 | C14 | C09 | C10 | 0.5° | 0.5° |
| C14 | C13 | C12 | C11 | 0.2° | 0.6° |
| C14 | C13 | C12 | H14 | 179.9° | 179.9° |
| C09 | C14 | C13 | C12 | 0.4° | 0.8° |
| C14 | C09 | P02 | C15 | 114.2° | 156.6° |
| C14 | C09 | P02 | C10 | 179.6° | 180.0° |
| C14 | C09 | P02 | C01 | 130.0° | 83.4° |
| C14 | C09 | C10 | C11 | 0.4° | 0.0° |
| C14 | C09 | C10 | H1 | 179.6° | 179.8° |
| C09 | C14 | C13 | H2 | 179.6° | 179.7° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C17 | C16 | C15 | P02 | 179.9° | 179.7° |
| C17 | C16 | C15 | C20 | 0.7° | 0.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | H17 | 179.8° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C16 | C15 | P02 | C20 | 179.3° | 179.7° |
| C16 | C15 | P02 | C09 | 172.9° | 89.7° |
| C16 | C15 | P02 | C01 | 71.7° | 150.3° |
| C16 | C15 | C20 | C19 | 0.7° | 0.0° |
| C15 | C16 | C17 | H3 | 179.5° | 180.0° |
| C16 | C15 | C20 | H4 | 179.3° | 180.0° |
| C17 | C18 | C19 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C16 | H16 | 179.5° | 180.0° |
| C17 | C18 | C19 | H18 | 179.9° | 180.0° |
| C13 | C12 | C11 | H14 | 180.0° | 179.5° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C13 | C12 | C11 | H13 | 179.9° | 180.0° |
| C12 | C13 | C14 | H15 | 179.7° | 180.0° |
| C15 | P02 | C09 | C01 | 115.8° | 120.0° |
| C15 | P02 | C09 | C10 | 66.3° | 23.4° |
| P02 | C15 | C20 | C19 | 180.0° | 179.7° |
| P02 | C15 | C20 | H4 | 0.0° | 0.3° |
| C15 | P02 | C01 | H5 | 60.8° | 179.9° |
| C15 | P02 | C01 | H6 | 59.2° | 60.0° |
| C15 | P02 | C01 | H7 | 179.2° | 60.0° |
| P02 | C15 | C16 | H16 | 0.1° | 0.3° |
| C09 | P02 | C15 | C20 | 7.8° | 90.0° |
| P02 | C09 | C10 | C11 | 180.0° | 179.9° |
| P02 | C09 | C10 | H1 | 0.0° | 0.2° |
| C09 | P02 | C01 | H5 | 57.7° | 60.0° |
| C09 | P02 | C01 | H6 | 177.7° | 60.0° |
| C09 | P02 | C01 | H7 | 62.3° | 180.0° |
| P02 | C09 | C14 | H15 | 0.0° | 0.3° |
| C01 | P02 | C15 | C20 | 107.6° | 30.0° |
| C01 | P02 | C09 | C10 | 49.5° | 96.6° |
| P02 | C01 | H5 | H6 | 120.0° | 120.0° |
| P02 | C01 | H5 | H7 | 120.0° | 119.9° |
| P02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C15 | C20 | C19 | C18 | 0.4° | 0.0° |
| C15 | C20 | C19 | H4 | 180.0° | 180.0° |
| C20 | C15 | C16 | H16 | 179.2° | 180.0° |
| C15 | C20 | C19 | H18 | 179.7° | 180.0° |
| C18 | C19 | C20 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | H3 | 179.8° | 180.0° |
| C18 | C19 | C20 | H4 | 179.6° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.2° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | H13 | 179.8° | 179.7° |
| C10 | C09 | C14 | H15 | 179.5° | 179.7° |
| C20 | C19 | C18 | H17 | 179.9° | 179.9° |
| C12 | C11 | C10 | H13 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 179.8° | 180.0° |
| C11 | C12 | C13 | H2 | 179.8° | 180.0° |
| C10 | C11 | C12 | H14 | 179.9° | 179.5° |
| H1 | C10 | C11 | H13 | 0.2° | 0.1° |
| H2 | C13 | C12 | H14 | 0.1° | 0.5° |
| H2 | C13 | C14 | H15 | 0.3° | 0.6° |
| H3 | C17 | C16 | H16 | 0.5° | 0.0° |
| H3 | C17 | C18 | H17 | 0.2° | 0.1° |
| H4 | C20 | C19 | H18 | 0.3° | 0.0° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H8 | C04 | C05 | H9 | 0.5° | 0.1° |
| H9 | C05 | C06 | H10 | 0.1° | 0.2° |
| H10 | C06 | C07 | H11 | 0.1° | 0.3° |
| H11 | C07 | C08 | H12 | 0.5° | 0.2° |
| H13 | C11 | C12 | H14 | 0.0° | 0.6° |
| H17 | C18 | C19 | H18 | 0.1° | 0.1° |
