8BN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C36 | N03 | sing | 1.46Å | 1.46Å | |
| C35 | N03 | sing | 1.46Å | 1.46Å | |
| N03 | C08 | sing | 1.35Å | 1.31Å | |
| C08 | O02 | doub | 1.22Å | 1.23Å | |
| C08 | C03 | sing | 1.48Å | 1.50Å | |
| C03 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| F01 | C13 | sing | 1.35Å | 1.35Å | |
| C09 | C15 | sing | 1.53Å | 1.54Å | |
| C09 | O04 | sing | 1.43Å | 1.43Å | |
| C09 | C11 | sing | 1.51Å | 1.47Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C05 | O04 | sing | 1.36Å | 1.38Å | |
| C05 | C06 | doub | 1.40Å | 1.47Å | Aromatic |
| C01 | C06 | sing | 1.41Å | 1.47Å | Aromatic |
| C01 | N01 | sing | 1.38Å | 1.34Å | Aromatic |
| C13 | C11 | doub | 1.39Å | 1.50Å | Aromatic |
| C13 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.48Å | Aromatic |
| C06 | N02 | sing | 1.36Å | 1.34Å | Aromatic |
| N01 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | O03 | sing | 1.43Å | 1.43Å | |
| N02 | C10 | doub | 1.30Å | 1.35Å | Aromatic |
| C12 | O03 | sing | 1.36Å | 1.39Å | |
| C12 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C07 | sing | 1.51Å | 1.51Å | |
| C18 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | F02 | sing | 1.35Å | 1.35Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C35 | H13 | sing | 1.09Å | 1.10Å | |
| C35 | H14 | sing | 1.09Å | 1.10Å | |
| C35 | H15 | sing | 1.09Å | 1.10Å | |
| C36 | H16 | sing | 1.09Å | 1.10Å | |
| C36 | H17 | sing | 1.09Å | 1.10Å | |
| C36 | H18 | sing | 1.09Å | 1.10Å | |
| N01 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C36 | N03 | C35 | 120.1° | 120.0° |
| C36 | N03 | C08 | 116.7° | 120.0° |
| N03 | C36 | H16 | 109.5° | 109.5° |
| N03 | C36 | H17 | 109.4° | 109.5° |
| N03 | C36 | H18 | 109.5° | 109.5° |
| C35 | N03 | C08 | 123.2° | 120.0° |
| N03 | C35 | H13 | 109.5° | 109.5° |
| N03 | C35 | H14 | 109.5° | 109.5° |
| N03 | C35 | H15 | 109.4° | 109.5° |
| N03 | C08 | O02 | 118.8° | 120.0° |
| N03 | C08 | C03 | 120.1° | 120.0° |
| O02 | C08 | C03 | 121.1° | 120.0° |
| C08 | C03 | C04 | 117.4° | 119.9° |
| C08 | C03 | C02 | 120.7° | 119.9° |
| C04 | C03 | C02 | 121.9° | 120.2° |
| C03 | C04 | C05 | 122.7° | 120.3° |
| C03 | C04 | H4 | 118.7° | 119.8° |
| C03 | C02 | C01 | 119.6° | 119.8° |
| C03 | C02 | H3 | 120.2° | 120.1° |
| C04 | C05 | O04 | 125.1° | 120.1° |
| C04 | C05 | C06 | 116.8° | 119.9° |
| C05 | C04 | H4 | 118.6° | 119.8° |
| C02 | C01 | C06 | 119.6° | 120.1° |
| C02 | C01 | N01 | 135.3° | 133.9° |
| C01 | C02 | H3 | 120.2° | 120.1° |
| F01 | C13 | C11 | 124.1° | 119.8° |
| F01 | C13 | C17 | 117.3° | 119.8° |
| C15 | C09 | O04 | 112.8° | 109.5° |
| C15 | C09 | C11 | 110.6° | 109.7° |
| C09 | C15 | C14 | 114.6° | 108.3° |
| C09 | C15 | H1 | 108.2° | 109.6° |
| C09 | C15 | H2 | 108.2° | 109.7° |
| C15 | C09 | H8 | 109.4° | 109.5° |
| O04 | C09 | C11 | 102.5° | 109.4° |
| C09 | O04 | C05 | 126.6° | 117.0° |
| O04 | C09 | H8 | 110.9° | 109.4° |
| C09 | C11 | C13 | 124.0° | 118.8° |
| C09 | C11 | C12 | 117.0° | 121.4° |
| C11 | C09 | H8 | 110.4° | 109.4° |
| C15 | C14 | O03 | 110.5° | 108.4° |
| C14 | C15 | H1 | 108.2° | 109.7° |
| C14 | C15 | H2 | 108.2° | 109.7° |
| C15 | C14 | H9 | 109.2° | 109.7° |
| C15 | C14 | H10 | 109.2° | 109.6° |
| O04 | C05 | C06 | 118.1° | 120.1° |
| C05 | C06 | C01 | 119.4° | 119.7° |
| C05 | C06 | N02 | 132.7° | 133.4° |
| C06 | C01 | N01 | 105.1° | 106.0° |
| C01 | C06 | N02 | 107.9° | 106.9° |
| C01 | N01 | C10 | 108.8° | 107.3° |
| C01 | N01 | H19 | 125.6° | 126.3° |
| C11 | C13 | C17 | 118.7° | 120.3° |
| C13 | C11 | C12 | 119.0° | 119.8° |
| C13 | C17 | C18 | 121.2° | 119.9° |
| C13 | C17 | H12 | 119.4° | 120.0° |
| C11 | C12 | O03 | 121.0° | 121.8° |
| C11 | C12 | C16 | 116.9° | 119.8° |
| C06 | N02 | C10 | 107.3° | 109.7° |
| N01 | C10 | N02 | 110.9° | 110.2° |
| N01 | C10 | C07 | 126.9° | 124.9° |
| C10 | N01 | H19 | 125.6° | 126.4° |
| C17 | C18 | C16 | 121.8° | 120.0° |
| C17 | C18 | F02 | 117.9° | 120.0° |
| C18 | C17 | H12 | 119.4° | 120.1° |
| C14 | O03 | C12 | 124.7° | 117.8° |
| O03 | C14 | H9 | 109.2° | 109.7° |
| O03 | C14 | H10 | 109.2° | 109.7° |
| N02 | C10 | C07 | 122.2° | 124.9° |
| O03 | C12 | C16 | 122.1° | 118.4° |
| C12 | C16 | C18 | 122.4° | 120.2° |
| C12 | C16 | H11 | 118.8° | 119.9° |
| C10 | C07 | H5 | 109.5° | 109.4° |
| C10 | C07 | H6 | 109.5° | 109.4° |
| C10 | C07 | H7 | 109.5° | 109.5° |
| C16 | C18 | F02 | 120.3° | 120.0° |
| C18 | C16 | H11 | 118.8° | 119.9° |
| H1 | C15 | H2 | 109.5° | 109.7° |
| H5 | C07 | H6 | 109.5° | 109.5° |
| H5 | C07 | H7 | 109.5° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.7° |
| H13 | C35 | H14 | 109.5° | 109.5° |
| H13 | C35 | H15 | 109.5° | 109.5° |
| H14 | C35 | H15 | 109.5° | 109.5° |
| H16 | C36 | H17 | 109.4° | 109.4° |
| H16 | C36 | H18 | 109.4° | 109.4° |
| H17 | C36 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C36 | N03 | C35 | C08 | 179.7° | 180.0° |
| C36 | N03 | C08 | O02 | 0.9° | 176.0° |
| C36 | N03 | C08 | C03 | 179.8° | 4.0° |
| C36 | N03 | C35 | H13 | 180.0° | 90.0° |
| C36 | N03 | C35 | H14 | 60.0° | 150.0° |
| C36 | N03 | C35 | H15 | 60.0° | 30.0° |
| N03 | C36 | H16 | H17 | 120.0° | 120.0° |
| N03 | C36 | H16 | H18 | 120.0° | 120.0° |
| N03 | C36 | H17 | H18 | 120.0° | 120.0° |
| C35 | N03 | C08 | O02 | 179.4° | 4.0° |
| C35 | N03 | C08 | C03 | 0.1° | 176.0° |
| N03 | C35 | H13 | H14 | 120.0° | 120.0° |
| N03 | C35 | H13 | H15 | 120.0° | 120.0° |
| N03 | C35 | H14 | H15 | 120.0° | 120.0° |
| C35 | N03 | C36 | H16 | 180.0° | 95.7° |
| C35 | N03 | C36 | H17 | 60.0° | 144.4° |
| C35 | N03 | C36 | H18 | 60.0° | 24.3° |
| N03 | C08 | O02 | C03 | 179.3° | 180.0° |
| N03 | C08 | C03 | C04 | 75.5° | 139.4° |
| N03 | C08 | C03 | C02 | 107.1° | 40.9° |
| C08 | N03 | C35 | H13 | 0.3° | 90.0° |
| C08 | N03 | C35 | H14 | 119.7° | 30.0° |
| C08 | N03 | C35 | H15 | 120.3° | 150.0° |
| C08 | N03 | C36 | H16 | 0.3° | 84.3° |
| C08 | N03 | C36 | H17 | 120.3° | 35.6° |
| C08 | N03 | C36 | H18 | 119.7° | 155.7° |
| O02 | C08 | C03 | C04 | 103.8° | 40.6° |
| O02 | C08 | C03 | C02 | 73.6° | 139.1° |
| C08 | C03 | C04 | C02 | 177.4° | 179.6° |
| C08 | C03 | C04 | C05 | 178.9° | 180.0° |
| C08 | C03 | C02 | C01 | 179.1° | 179.8° |
| C08 | C03 | C02 | H3 | 1.0° | 0.2° |
| C08 | C03 | C04 | H4 | 1.1° | 0.0° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 1.8° | 0.2° |
| C03 | C04 | C05 | O04 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.3° |
| C04 | C03 | C02 | H3 | 178.2° | 179.9° |
| C02 | C03 | C04 | C05 | 1.5° | 0.4° |
| C03 | C02 | C01 | H3 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 1.0° | 0.0° |
| C03 | C02 | C01 | N01 | 178.1° | 179.8° |
| C02 | C03 | C04 | H4 | 178.5° | 179.7° |
| C04 | C05 | O04 | C09 | 2.1° | 6.8° |
| C04 | C05 | O04 | C06 | 179.5° | 179.7° |
| C04 | C05 | C06 | C01 | 0.3° | 0.1° |
| C04 | C05 | C06 | N02 | 179.9° | 180.0° |
| C02 | C01 | C06 | C05 | 0.0° | 0.0° |
| C02 | C01 | C06 | N01 | 179.4° | 179.9° |
| C02 | C01 | C06 | N02 | 179.9° | 179.9° |
| C02 | C01 | N01 | C10 | 179.8° | 180.0° |
| C02 | C01 | N01 | H19 | 0.2° | 0.0° |
| F01 | C13 | C11 | C09 | 1.5° | 0.4° |
| F01 | C13 | C11 | C17 | 179.1° | 179.7° |
| F01 | C13 | C11 | C12 | 179.3° | 179.6° |
| F01 | C13 | C17 | C18 | 178.9° | 179.8° |
| F01 | C13 | C17 | H12 | 1.0° | 0.2° |
| C15 | C09 | O04 | C11 | 119.0° | 120.2° |
| C15 | C09 | O04 | H8 | 123.2° | 120.0° |
| C15 | C09 | C11 | H8 | 121.2° | 120.0° |
| C09 | C15 | C14 | H1 | 120.7° | 119.6° |
| C09 | C15 | C14 | H2 | 120.7° | 119.7° |
| C15 | C09 | O04 | C05 | 70.0° | 133.8° |
| C15 | C09 | C11 | C13 | 150.9° | 162.3° |
| C15 | C09 | C11 | C12 | 31.3° | 17.8° |
| C09 | C15 | C14 | O03 | 44.7° | 64.8° |
| C09 | C15 | H1 | H2 | 117.7° | 120.5° |
| C09 | C15 | C14 | H9 | 164.9° | 55.0° |
| C09 | C15 | C14 | H10 | 75.5° | 175.5° |
| O04 | C09 | C11 | H8 | 118.2° | 119.8° |
| O04 | C09 | C15 | C14 | 59.7° | 168.3° |
| C09 | O04 | C05 | C06 | 178.4° | 173.5° |
| O04 | C09 | C11 | C13 | 88.6° | 42.2° |
| O04 | C09 | C11 | C12 | 89.3° | 137.9° |
| O04 | C09 | C15 | H1 | 179.6° | 72.0° |
| O04 | C09 | C15 | H2 | 61.1° | 48.5° |
| C11 | C09 | C15 | C14 | 54.5° | 48.2° |
| C11 | C09 | O04 | C05 | 171.0° | 106.0° |
| C09 | C11 | C13 | C12 | 177.8° | 179.9° |
| C09 | C11 | C13 | C17 | 179.4° | 179.8° |
| C09 | C11 | C12 | O03 | 1.1° | 0.4° |
| C09 | C11 | C12 | C16 | 179.2° | 179.7° |
| C11 | C09 | C15 | H1 | 66.2° | 167.9° |
| C11 | C09 | C15 | H2 | 175.3° | 71.5° |
| C15 | C14 | O03 | H9 | 120.2° | 119.7° |
| C15 | C14 | O03 | H10 | 120.1° | 119.7° |
| C15 | C14 | O03 | C12 | 12.9° | 49.2° |
| C14 | C15 | H1 | H2 | 117.7° | 120.6° |
| C14 | C15 | C09 | H8 | 176.3° | 71.8° |
| C15 | C14 | H9 | H10 | 119.5° | 120.5° |
| O04 | C05 | C06 | C01 | 179.2° | 179.8° |
| O04 | C05 | C06 | N02 | 0.6° | 0.3° |
| O04 | C05 | C04 | H4 | 0.1° | 0.0° |
| C05 | O04 | C09 | H8 | 53.2° | 13.8° |
| C05 | C06 | C01 | N02 | 179.9° | 179.9° |
| C05 | C06 | C01 | N01 | 179.4° | 179.9° |
| C05 | C06 | N02 | C10 | 179.6° | 180.0° |
| C06 | C05 | C04 | H4 | 179.6° | 179.7° |
| C06 | C01 | N01 | C10 | 0.6° | 0.2° |
| C01 | C06 | N02 | C10 | 0.6° | 0.1° |
| C06 | C01 | C02 | H3 | 179.0° | 180.0° |
| C06 | C01 | N01 | H19 | 179.4° | 179.8° |
| N01 | C01 | C06 | N02 | 0.7° | 0.0° |
| C01 | N01 | C10 | H19 | 180.0° | 180.0° |
| C01 | N01 | C10 | N02 | 0.3° | 0.2° |
| C01 | N01 | C10 | C07 | 179.4° | 180.0° |
| N01 | C01 | C02 | H3 | 1.9° | 0.2° |
| C11 | C13 | C17 | C18 | 1.9° | 0.0° |
| C13 | C11 | C12 | O03 | 179.1° | 179.7° |
| C13 | C11 | C12 | C16 | 1.2° | 0.2° |
| C13 | C11 | C09 | H8 | 29.6° | 77.7° |
| C11 | C13 | C17 | H12 | 178.1° | 179.9° |
| C17 | C13 | C11 | C12 | 1.6° | 0.1° |
| C13 | C17 | C18 | H12 | 180.0° | 180.0° |
| C13 | C17 | C18 | C16 | 1.9° | 0.1° |
| C13 | C17 | C18 | F02 | 178.8° | 179.9° |
| C11 | C12 | O03 | C14 | 9.3° | 17.1° |
| C11 | C12 | O03 | C16 | 179.6° | 179.8° |
| C11 | C12 | C16 | C18 | 1.3° | 0.1° |
| C12 | C11 | C09 | H8 | 152.5° | 102.2° |
| C11 | C12 | C16 | H11 | 178.7° | 179.8° |
| C06 | N02 | C10 | N01 | 0.2° | 0.2° |
| C06 | N02 | C10 | C07 | 179.9° | 180.0° |
| N01 | C10 | N02 | C07 | 179.7° | 179.7° |
| N01 | C10 | C07 | H5 | 179.7° | 90.0° |
| N01 | C10 | C07 | H6 | 59.7° | 150.0° |
| N01 | C10 | C07 | H7 | 60.3° | 30.0° |
| C17 | C18 | C16 | C12 | 1.6° | 0.0° |
| C17 | C18 | C16 | F02 | 179.2° | 180.0° |
| C17 | C18 | C16 | H11 | 178.4° | 179.9° |
| C14 | O03 | C12 | C16 | 170.4° | 163.0° |
| O03 | C14 | C15 | H1 | 76.1° | 175.6° |
| O03 | C14 | C15 | H2 | 165.4° | 55.0° |
| O03 | C14 | H9 | H10 | 119.5° | 120.6° |
| N02 | C10 | C07 | H5 | 0.0° | 90.2° |
| N02 | C10 | C07 | H6 | 120.0° | 29.7° |
| N02 | C10 | C07 | H7 | 120.0° | 149.7° |
| N02 | C10 | N01 | H19 | 179.7° | 179.7° |
| O03 | C12 | C16 | C18 | 179.1° | 179.7° |
| C12 | O03 | C14 | H9 | 133.1° | 70.6° |
| C12 | O03 | C14 | H10 | 107.2° | 168.9° |
| O03 | C12 | C16 | H11 | 0.9° | 0.4° |
| C12 | C16 | C18 | H11 | 180.0° | 179.9° |
| C12 | C16 | C18 | F02 | 179.2° | 180.0° |
| C10 | C07 | H5 | H6 | 120.0° | 119.9° |
| C10 | C07 | H5 | H7 | 120.0° | 120.0° |
| C10 | C07 | H6 | H7 | 120.0° | 120.0° |
| C07 | C10 | N01 | H19 | 0.6° | 0.0° |
| C16 | C18 | C17 | H12 | 178.1° | 179.9° |
| F02 | C18 | C16 | H11 | 0.9° | 0.1° |
| F02 | C18 | C17 | H12 | 1.1° | 0.1° |
| H1 | C15 | C09 | H8 | 55.6° | 48.0° |
| H1 | C15 | C14 | H9 | 44.1° | 64.7° |
| H1 | C15 | C14 | H10 | 163.8° | 55.8° |
| H2 | C15 | C09 | H8 | 62.9° | 168.5° |
| H2 | C15 | C14 | H9 | 74.4° | 174.7° |
| H2 | C15 | C14 | H10 | 45.3° | 64.8° |
| H5 | C07 | H6 | H7 | 120.0° | 120.0° |
| H13 | C35 | H14 | H15 | 120.0° | 120.0° |
| H16 | C36 | H17 | H18 | 120.0° | 119.9° |
