4BP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C05 | sing | 1.48Å | 1.47Å | |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C07 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | BR1 | sing | 1.97Å | 17.36Å | |
| C12 | BR2 | sing | 1.97Å | 15.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 121.9° | 119.9° |
| C12 | C11 | C13 | 117.3° | 119.8° |
| C11 | C12 | H1 | 114.0° | 109.5° |
| C11 | C12 | H2 | 114.0° | 109.4° |
| C11 | C12 | BR2 | 90.3° | 109.5° |
| C10 | C11 | C13 | 120.6° | 120.3° |
| C11 | C10 | C09 | 119.0° | 120.1° |
| C11 | C10 | H4 | 120.5° | 119.9° |
| C11 | C13 | C14 | 120.0° | 120.1° |
| C11 | C13 | H6 | 120.0° | 120.0° |
| C10 | C09 | C08 | 119.8° | 119.9° |
| C09 | C10 | H4 | 120.5° | 120.0° |
| C10 | C09 | H5 | 120.1° | 120.1° |
| C13 | C14 | C08 | 119.8° | 119.8° |
| C14 | C13 | H6 | 120.0° | 119.9° |
| C13 | C14 | H7 | 120.1° | 120.1° |
| C09 | C08 | C14 | 120.6° | 119.8° |
| C09 | C08 | C05 | 120.0° | 120.1° |
| C08 | C09 | H5 | 120.1° | 120.1° |
| C14 | C08 | C05 | 119.1° | 120.1° |
| C08 | C14 | H7 | 120.1° | 120.1° |
| C08 | C05 | C06 | 120.8° | 120.1° |
| C08 | C05 | C04 | 118.3° | 120.1° |
| C06 | C05 | C04 | 120.8° | 119.8° |
| C05 | C06 | C07 | 119.8° | 119.9° |
| C05 | C06 | H10 | 120.1° | 120.1° |
| C05 | C04 | C03 | 118.9° | 119.9° |
| C05 | C04 | H8 | 120.6° | 120.1° |
| C06 | C07 | C02 | 120.9° | 120.1° |
| C07 | C06 | H10 | 120.1° | 120.1° |
| C06 | C07 | H11 | 119.6° | 120.0° |
| C04 | C03 | C02 | 120.2° | 120.1° |
| C03 | C04 | H8 | 120.5° | 120.0° |
| C04 | C03 | H9 | 119.9° | 120.0° |
| C07 | C02 | C03 | 119.4° | 120.3° |
| C07 | C02 | C01 | 119.2° | 119.9° |
| C02 | C07 | H11 | 119.6° | 119.9° |
| C03 | C02 | C01 | 121.4° | 119.8° |
| C02 | C03 | H9 | 119.9° | 119.9° |
| C02 | C01 | H12 | 119.5° | 109.4° |
| C02 | C01 | H13 | 119.5° | 109.5° |
| C02 | C01 | BR1 | 63.0° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H1 | C12 | BR2 | 114.0° | 109.5° |
| H2 | C12 | BR2 | 114.0° | 109.5° |
| H12 | C01 | H13 | 109.5° | 109.5° |
| H12 | C01 | BR1 | 119.5° | 109.4° |
| H13 | C01 | BR1 | 119.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | C13 | 174.9° | 179.7° |
| C12 | C11 | C10 | C09 | 176.7° | 180.0° |
| C12 | C11 | C13 | C14 | 177.5° | 180.0° |
| C11 | C12 | H1 | H2 | 129.1° | 120.0° |
| C11 | C12 | H1 | BR2 | 101.8° | 120.0° |
| C11 | C12 | H2 | BR2 | 101.8° | 120.0° |
| C12 | C11 | C10 | H4 | 3.3° | 0.1° |
| C12 | C11 | C13 | H6 | 2.5° | 0.1° |
| C11 | C10 | C09 | H4 | 180.0° | 179.9° |
| C10 | C11 | C13 | C14 | 2.4° | 0.3° |
| C11 | C10 | C09 | C08 | 0.9° | 0.1° |
| C10 | C11 | C12 | H1 | 32.8° | 149.9° |
| C10 | C11 | C12 | H2 | 159.6° | 30.0° |
| C11 | C10 | C09 | H5 | 179.1° | 179.9° |
| C10 | C11 | C13 | H6 | 177.6° | 179.8° |
| C10 | C11 | C12 | BR2 | 83.8° | 90.0° |
| C13 | C11 | C10 | C09 | 1.8° | 0.4° |
| C11 | C13 | C14 | H6 | 180.0° | 179.9° |
| C11 | C13 | C14 | C08 | 0.1° | 0.0° |
| C13 | C11 | C12 | H1 | 152.1° | 29.7° |
| C13 | C11 | C12 | H2 | 25.3° | 149.7° |
| C13 | C11 | C10 | H4 | 178.1° | 179.7° |
| C11 | C13 | C14 | H7 | 179.9° | 180.0° |
| C13 | C11 | C12 | BR2 | 91.3° | 90.3° |
| C10 | C09 | C08 | H5 | 180.0° | 180.0° |
| C10 | C09 | C08 | C14 | 3.2° | 0.2° |
| C10 | C09 | C08 | C05 | 176.1° | 180.0° |
| C13 | C14 | C08 | C09 | 2.7° | 0.3° |
| C13 | C14 | C08 | H7 | 180.0° | 180.0° |
| C13 | C14 | C08 | C05 | 175.7° | 180.0° |
| C09 | C08 | C14 | C05 | 173.0° | 179.7° |
| C09 | C08 | C05 | C06 | 25.4° | 180.0° |
| C09 | C08 | C05 | C04 | 150.1° | 0.3° |
| C08 | C09 | C10 | H4 | 179.1° | 180.0° |
| C09 | C08 | C14 | H7 | 177.3° | 179.7° |
| C14 | C08 | C05 | C06 | 161.6° | 0.3° |
| C14 | C08 | C05 | C04 | 23.0° | 179.5° |
| C14 | C08 | C09 | H5 | 176.8° | 179.8° |
| C08 | C14 | C13 | H6 | 179.9° | 179.9° |
| C08 | C05 | C06 | C04 | 175.3° | 179.8° |
| C08 | C05 | C06 | C07 | 178.7° | 180.0° |
| C08 | C05 | C04 | C03 | 178.3° | 180.0° |
| C05 | C08 | C09 | H5 | 3.9° | 0.0° |
| C05 | C08 | C14 | H7 | 4.3° | 0.0° |
| C08 | C05 | C04 | H8 | 1.7° | 0.0° |
| C08 | C05 | C06 | H10 | 1.3° | 0.1° |
| C05 | C06 | C07 | H10 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 2.9° | 0.2° |
| C05 | C06 | C07 | C02 | 2.4° | 0.1° |
| C06 | C05 | C04 | H8 | 177.1° | 179.8° |
| C05 | C06 | C07 | H11 | 177.6° | 180.0° |
| C04 | C05 | C06 | C07 | 3.4° | 0.2° |
| C05 | C04 | C03 | H8 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 1.4° | 0.1° |
| C05 | C04 | C03 | H9 | 178.6° | 180.0° |
| C04 | C05 | C06 | H10 | 176.6° | 179.7° |
| C06 | C07 | C02 | H11 | 180.0° | 180.0° |
| C06 | C07 | C02 | C03 | 1.0° | 0.3° |
| C06 | C07 | C02 | C01 | 177.8° | 180.0° |
| C04 | C03 | C02 | C07 | 0.5° | 0.3° |
| C04 | C03 | C02 | H9 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 178.3° | 180.0° |
| C07 | C02 | C03 | C01 | 178.8° | 179.7° |
| C07 | C02 | C03 | H9 | 179.5° | 179.7° |
| C02 | C07 | C06 | H10 | 177.5° | 180.0° |
| C07 | C02 | C01 | H12 | 140.1° | 30.2° |
| C07 | C02 | C01 | H13 | 0.7° | 150.2° |
| C07 | C02 | C01 | BR1 | 109.6° | 89.7° |
| C02 | C03 | C04 | H8 | 178.6° | 179.9° |
| C03 | C02 | C07 | H11 | 179.0° | 179.7° |
| C03 | C02 | C01 | H12 | 41.1° | 150.1° |
| C03 | C02 | C01 | H13 | 179.5° | 30.0° |
| C03 | C02 | C01 | BR1 | 69.2° | 90.0° |
| C01 | C02 | C03 | H9 | 1.7° | 0.0° |
| C01 | C02 | C07 | H11 | 2.2° | 0.0° |
| C02 | C01 | H12 | H13 | 143.1° | 120.0° |
| C02 | C01 | H12 | BR1 | 73.8° | 120.0° |
| C02 | C01 | H13 | BR1 | 73.8° | 120.0° |
| H1 | C12 | H2 | BR2 | 129.1° | 120.0° |
| H4 | C10 | C09 | H5 | 0.9° | 0.0° |
| H6 | C13 | C14 | H7 | 0.1° | 0.1° |
| H8 | C04 | C03 | H9 | 1.4° | 0.0° |
| H10 | C06 | C07 | H11 | 2.5° | 0.0° |
| H12 | C01 | H13 | BR1 | 143.1° | 120.0° |
