8BQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F01 | C02 | sing | 1.35Å | 1.30Å | |
| C02 | C03 | doub | 1.39Å | 1.32Å | Aromatic |
| C02 | C07 | sing | 1.38Å | 1.44Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | C07 | doub | 1.40Å | 1.36Å | Aromatic |
| C06 | C08 | sing | 1.47Å | 1.52Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | O09 | doub | 1.21Å | 1.26Å | |
| C08 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | C11 | sing | 1.54Å | 1.59Å | |
| C10 | C14 | sing | 1.54Å | 1.50Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | N12 | sing | 1.49Å | 1.31Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| N12 | C13 | sing | 1.49Å | 1.59Å | |
| N12 | HN12 | sing | 1.01Å | 1.00Å | |
| C13 | C14 | sing | 1.54Å | 1.37Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.57Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.41Å | 1.38Å | Aromatic |
| C17 | N25 | sing | 1.36Å | 1.45Å | |
| C18 | C19 | sing | 1.39Å | 1.44Å | Aromatic |
| C18 | C21 | sing | 1.47Å | 1.52Å | |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | O22 | doub | 1.22Å | 1.23Å | |
| C21 | N23 | sing | 1.35Å | 1.39Å | |
| N23 | C24 | sing | 1.36Å | 1.44Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C24 | N25 | doub | 1.30Å | 1.44Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 120.3° | 119.9° |
| F01 | C02 | C07 | 118.3° | 120.0° |
| C03 | C02 | C07 | 121.4° | 120.1° |
| C02 | C03 | C04 | 119.9° | 120.3° |
| C02 | C03 | H03 | 120.1° | 119.9° |
| C02 | C07 | C06 | 119.1° | 119.8° |
| C02 | C07 | H07 | 120.4° | 120.1° |
| C04 | C03 | H03 | 120.1° | 119.8° |
| C03 | C04 | C05 | 119.0° | 120.2° |
| C03 | C04 | H04 | 120.5° | 119.9° |
| C05 | C04 | H04 | 120.5° | 119.9° |
| C04 | C05 | C06 | 120.3° | 119.9° |
| C04 | C05 | H05 | 119.9° | 120.1° |
| C06 | C05 | H05 | 119.9° | 120.0° |
| C05 | C06 | C07 | 120.4° | 119.6° |
| C05 | C06 | C08 | 121.5° | 120.2° |
| C07 | C06 | C08 | 118.1° | 120.2° |
| C06 | C07 | H07 | 120.5° | 120.1° |
| C06 | C08 | O09 | 120.2° | 120.0° |
| C06 | C08 | C10 | 118.5° | 120.0° |
| O09 | C08 | C10 | 121.3° | 120.0° |
| C08 | C10 | C11 | 115.3° | 110.3° |
| C08 | C10 | C14 | 107.5° | 110.3° |
| C08 | C10 | H10 | 110.7° | 110.3° |
| C11 | C10 | C14 | 101.9° | 105.0° |
| C11 | C10 | H10 | 109.9° | 110.3° |
| C10 | C11 | N12 | 105.0° | 104.6° |
| C10 | C11 | H11 | 110.6° | 110.4° |
| C10 | C11 | H11A | 110.6° | 110.4° |
| C14 | C10 | H10 | 111.3° | 110.5° |
| C10 | C14 | C13 | 102.6° | 105.1° |
| C10 | C14 | C15 | 122.4° | 110.3° |
| C10 | C14 | H14 | 110.2° | 110.4° |
| N12 | C11 | H11 | 110.6° | 110.4° |
| N12 | C11 | H11A | 110.6° | 110.4° |
| C11 | N12 | C13 | 107.5° | 104.2° |
| C11 | N12 | HN12 | 109.9° | 111.0° |
| H11 | C11 | H11A | 109.5° | 110.5° |
| C13 | N12 | HN12 | 109.9° | 111.0° |
| N12 | C13 | C14 | 107.0° | 104.6° |
| N12 | C13 | H13 | 110.1° | 110.4° |
| N12 | C13 | H13A | 110.1° | 110.4° |
| C14 | C13 | H13 | 110.1° | 110.5° |
| C14 | C13 | H13A | 110.1° | 110.4° |
| C13 | C14 | C15 | 99.4° | 110.3° |
| C13 | C14 | H14 | 112.2° | 110.4° |
| H13 | C13 | H13A | 109.5° | 110.4° |
| C15 | C14 | H14 | 109.3° | 110.3° |
| C14 | C15 | C16 | 117.9° | 119.6° |
| C14 | C15 | C20 | 121.3° | 119.6° |
| C16 | C15 | C20 | 120.9° | 120.8° |
| C15 | C16 | C17 | 120.2° | 119.7° |
| C15 | C16 | H16 | 119.9° | 120.2° |
| C15 | C20 | C19 | 119.0° | 120.6° |
| C15 | C20 | H20 | 120.5° | 119.7° |
| C17 | C16 | H16 | 119.9° | 120.2° |
| C16 | C17 | C18 | 119.5° | 119.3° |
| C16 | C17 | N25 | 118.5° | 121.6° |
| C18 | C17 | N25 | 122.0° | 119.0° |
| C17 | C18 | C19 | 119.9° | 120.1° |
| C17 | C18 | C21 | 119.0° | 118.0° |
| C17 | N25 | C24 | 118.8° | 121.6° |
| C19 | C18 | C21 | 121.1° | 121.9° |
| C18 | C19 | C20 | 120.4° | 119.5° |
| C18 | C19 | H19 | 119.8° | 120.2° |
| C18 | C21 | O22 | 121.1° | 121.3° |
| C18 | C21 | N23 | 118.9° | 117.4° |
| C20 | C19 | H19 | 119.8° | 120.3° |
| C19 | C20 | H20 | 120.5° | 119.7° |
| O22 | C21 | N23 | 120.0° | 121.3° |
| C21 | N23 | C24 | 121.5° | 120.6° |
| C21 | N23 | HN23 | 119.3° | 119.7° |
| C24 | N23 | HN23 | 119.2° | 119.7° |
| N23 | C24 | N25 | 119.9° | 123.4° |
| N23 | C24 | H24 | 120.1° | 118.3° |
| N25 | C24 | H24 | 120.1° | 118.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C07 | 179.9° | 179.7° |
| F01 | C02 | C03 | C04 | 179.5° | 180.0° |
| F01 | C02 | C03 | H03 | 0.5° | 0.0° |
| F01 | C02 | C07 | C06 | 179.9° | 179.7° |
| F01 | C02 | C07 | H07 | 0.1° | 0.0° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.7° | 0.1° |
| C02 | C03 | C04 | H04 | 179.3° | 179.9° |
| C03 | C02 | C07 | C06 | 0.2° | 0.6° |
| C03 | C02 | C07 | H07 | 179.8° | 179.7° |
| C07 | C02 | C03 | C04 | 0.6° | 0.3° |
| C07 | C02 | C03 | H03 | 179.4° | 179.8° |
| C02 | C07 | C06 | C05 | 0.2° | 0.6° |
| C02 | C07 | C06 | H07 | 180.0° | 179.7° |
| C02 | C07 | C06 | C08 | 179.4° | 179.7° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.3° | 0.1° |
| C03 | C04 | C05 | H05 | 179.7° | 180.0° |
| H03 | C03 | C04 | C05 | 179.3° | 180.0° |
| H03 | C03 | C04 | H04 | 0.7° | 0.1° |
| C04 | C05 | C06 | H05 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.1° | 0.3° |
| C04 | C05 | C06 | C08 | 179.3° | 180.0° |
| H04 | C04 | C05 | C06 | 179.7° | 180.0° |
| H04 | C04 | C05 | H05 | 0.3° | 0.1° |
| C05 | C06 | C07 | C08 | 179.2° | 179.7° |
| C05 | C06 | C07 | H07 | 179.8° | 179.7° |
| C05 | C06 | C08 | O09 | 7.0° | 0.1° |
| C05 | C06 | C08 | C10 | 176.5° | 180.0° |
| H05 | C05 | C06 | C07 | 179.9° | 179.8° |
| H05 | C05 | C06 | C08 | 0.7° | 0.1° |
| C07 | C06 | C08 | O09 | 172.2° | 179.8° |
| C07 | C06 | C08 | C10 | 4.3° | 0.3° |
| C08 | C06 | C07 | H07 | 0.6° | 0.0° |
| C06 | C08 | O09 | C10 | 176.4° | 180.0° |
| C06 | C08 | C10 | C11 | 73.7° | 91.4° |
| C06 | C08 | C10 | C14 | 173.5° | 153.0° |
| C06 | C08 | C10 | H10 | 51.8° | 30.7° |
| O09 | C08 | C10 | C11 | 109.8° | 88.5° |
| O09 | C08 | C10 | C14 | 3.0° | 27.1° |
| O09 | C08 | C10 | H10 | 124.7° | 149.3° |
| C08 | C10 | C11 | C14 | 116.0° | 118.9° |
| C08 | C10 | C11 | H10 | 125.9° | 122.1° |
| C08 | C10 | C14 | H10 | 121.3° | 122.2° |
| C08 | C10 | C11 | N12 | 150.0° | 95.0° |
| C08 | C10 | C11 | H11 | 90.7° | 146.2° |
| C08 | C10 | C11 | H11A | 30.7° | 23.7° |
| C08 | C10 | C14 | C13 | 161.2° | 118.9° |
| C08 | C10 | C14 | C15 | 88.9° | 122.2° |
| C08 | C10 | C14 | H14 | 41.6° | 0.1° |
| C11 | C10 | C14 | H10 | 117.1° | 118.9° |
| C10 | C11 | N12 | H11 | 119.3° | 118.8° |
| C10 | C11 | N12 | H11A | 119.3° | 118.7° |
| C10 | C11 | H11 | H11A | 122.1° | 122.4° |
| C10 | C11 | N12 | C13 | 15.0° | 39.5° |
| C10 | C11 | N12 | HN12 | 104.6° | 159.1° |
| C11 | C10 | C14 | C13 | 39.7° | 0.0° |
| C11 | C10 | C14 | C15 | 149.5° | 118.9° |
| C11 | C10 | C14 | H14 | 80.0° | 119.0° |
| C14 | C10 | C11 | N12 | 34.0° | 23.9° |
| C14 | C10 | C11 | H11 | 153.3° | 94.9° |
| C14 | C10 | C11 | H11A | 85.3° | 142.6° |
| C10 | C14 | C13 | N12 | 31.6° | 23.9° |
| C10 | C14 | C13 | C15 | 126.4° | 118.9° |
| C10 | C14 | C13 | H14 | 118.2° | 119.0° |
| C10 | C14 | C13 | H13 | 88.0° | 94.9° |
| C10 | C14 | C13 | H13A | 151.2° | 142.7° |
| C10 | C14 | C15 | H14 | 130.9° | 122.2° |
| C10 | C14 | C15 | C16 | 29.8° | 120.0° |
| C10 | C14 | C15 | C20 | 150.8° | 59.7° |
| H10 | C10 | C11 | N12 | 84.1° | 142.9° |
| H10 | C10 | C11 | H11 | 35.2° | 24.1° |
| H10 | C10 | C11 | H11A | 156.6° | 98.4° |
| H10 | C10 | C14 | C13 | 77.5° | 118.9° |
| H10 | C10 | C14 | C15 | 32.4° | 0.0° |
| H10 | C10 | C14 | H14 | 162.9° | 122.1° |
| N12 | C11 | H11 | H11A | 122.1° | 122.4° |
| C11 | N12 | C13 | HN12 | 119.7° | 119.6° |
| C11 | N12 | C13 | C14 | 10.3° | 39.5° |
| C11 | N12 | C13 | H13 | 109.3° | 79.3° |
| C11 | N12 | C13 | H13A | 129.9° | 158.3° |
| H11 | C11 | N12 | C13 | 134.3° | 79.3° |
| H11 | C11 | N12 | HN12 | 14.7° | 40.3° |
| H11A | C11 | N12 | C13 | 104.3° | 158.2° |
| H11A | C11 | N12 | HN12 | 136.0° | 82.2° |
| N12 | C13 | C14 | H13 | 119.6° | 118.8° |
| N12 | C13 | C14 | H13A | 119.6° | 118.8° |
| N12 | C13 | H13 | H13A | 121.2° | 122.4° |
| N12 | C13 | C14 | C15 | 158.0° | 142.8° |
| N12 | C13 | C14 | H14 | 86.6° | 95.1° |
| HN12 | N12 | C13 | C14 | 130.0° | 159.1° |
| HN12 | N12 | C13 | H13 | 10.4° | 40.3° |
| HN12 | N12 | C13 | H13A | 110.4° | 82.1° |
| C14 | C13 | H13 | H13A | 121.2° | 122.4° |
| C13 | C14 | C15 | H14 | 117.6° | 122.2° |
| C13 | C14 | C15 | C16 | 81.7° | 124.4° |
| C13 | C14 | C15 | C20 | 97.7° | 55.9° |
| H13 | C13 | C14 | C15 | 38.4° | 24.0° |
| H13 | C13 | C14 | H14 | 153.8° | 146.1° |
| H13A | C13 | C14 | C15 | 82.4° | 98.5° |
| H13A | C13 | C14 | H14 | 33.0° | 23.7° |
| C14 | C15 | C16 | C20 | 179.4° | 179.7° |
| C14 | C15 | C16 | C17 | 178.3° | 180.0° |
| C14 | C15 | C16 | H16 | 1.7° | 0.0° |
| C14 | C15 | C20 | C19 | 178.4° | 179.7° |
| C14 | C15 | C20 | H20 | 1.6° | 0.0° |
| H14 | C14 | C15 | C16 | 160.7° | 2.2° |
| H14 | C14 | C15 | C20 | 19.9° | 178.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.7° | 0.1° |
| C15 | C16 | C17 | N25 | 179.8° | 180.0° |
| C16 | C15 | C20 | C19 | 1.0° | 0.6° |
| C16 | C15 | C20 | H20 | 179.0° | 179.7° |
| C20 | C15 | C16 | C17 | 1.1° | 0.3° |
| C20 | C15 | C16 | H16 | 178.9° | 179.7° |
| C15 | C20 | C19 | C18 | 0.6° | 0.6° |
| C15 | C20 | C19 | H20 | 180.0° | 179.7° |
| C15 | C20 | C19 | H19 | 179.4° | 179.7° |
| C16 | C17 | C18 | N25 | 179.5° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.1° |
| C16 | C17 | C18 | C21 | 179.8° | 180.0° |
| C16 | C17 | N25 | C24 | 179.6° | 180.0° |
| H16 | C16 | C17 | C18 | 179.2° | 180.0° |
| H16 | C16 | C17 | N25 | 0.2° | 0.0° |
| C17 | C18 | C19 | C21 | 179.8° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.3° |
| C17 | C18 | C19 | H19 | 179.7° | 179.9° |
| C17 | C18 | C21 | O22 | 179.3° | 180.0° |
| C17 | C18 | C21 | N23 | 0.3° | 0.1° |
| C18 | C17 | N25 | C24 | 0.1° | 0.0° |
| N25 | C17 | C18 | C19 | 179.8° | 180.0° |
| N25 | C17 | C18 | C21 | 0.4° | 0.1° |
| C17 | N25 | C24 | N23 | 0.1° | 0.0° |
| C17 | N25 | C24 | H24 | 179.8° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | H20 | 179.4° | 179.7° |
| C19 | C18 | C21 | O22 | 0.5° | 0.1° |
| C19 | C18 | C21 | N23 | 179.8° | 180.0° |
| C21 | C18 | C19 | C20 | 179.9° | 179.8° |
| C21 | C18 | C19 | H19 | 0.1° | 0.0° |
| C18 | C21 | O22 | N23 | 179.6° | 180.0° |
| C18 | C21 | N23 | C24 | 0.1° | 0.0° |
| C18 | C21 | N23 | HN23 | 179.9° | 180.0° |
| H19 | C19 | C20 | H20 | 0.6° | 0.0° |
| O22 | C21 | N23 | C24 | 179.6° | 180.0° |
| O22 | C21 | N23 | HN23 | 0.4° | 0.0° |
| C21 | N23 | C24 | HN23 | 180.0° | 180.0° |
| C21 | N23 | C24 | N25 | 0.2° | 0.0° |
| C21 | N23 | C24 | H24 | 179.8° | 180.0° |
| N23 | C24 | N25 | H24 | 180.0° | 180.0° |
| HN23 | N23 | C24 | N25 | 179.8° | 179.9° |
| HN23 | N23 | C24 | H24 | 0.2° | 0.0° |
