8JF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.37Å | Aromatic |
| C01 | C06 | sing | 1.37Å | 1.39Å | Aromatic |
| C02 | N03 | sing | 1.31Å | 1.35Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| N03 | C04 | doub | 1.33Å | 1.34Å | Aromatic |
| C05 | C04 | sing | 1.42Å | 1.41Å | Aromatic |
| C05 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C18 | sing | 1.51Å | 1.50Å | |
| C14 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.48Å | |
| C04 | C07 | sing | 1.41Å | 1.38Å | Aromatic |
| C13 | C19 | sing | 1.51Å | 1.51Å | |
| C10 | N09 | doub | 1.32Å | 1.36Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| N09 | C08 | sing | 1.33Å | 1.36Å | Aromatic |
| C08 | N12 | sing | 1.39Å | 1.42Å | |
| N12 | C20 | sing | 1.35Å | 1.39Å | |
| C20 | O22 | doub | 1.21Å | 1.23Å | |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| N12 | H5 | sing | 0.97Å | 1.00Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 116.6° | 120.0° |
| C01 | C02 | N03 | 124.8° | 121.8° |
| C02 | C01 | H1 | 121.7° | 120.1° |
| C01 | C02 | H2 | 117.6° | 119.1° |
| C01 | C06 | C05 | 120.7° | 118.1° |
| C06 | C01 | H1 | 121.7° | 119.9° |
| C01 | C06 | H3 | 119.7° | 121.0° |
| C02 | N03 | C04 | 118.9° | 121.1° |
| N03 | C02 | H2 | 117.6° | 119.1° |
| C06 | C05 | C04 | 117.6° | 119.0° |
| C06 | C05 | C10 | 123.8° | 122.0° |
| C05 | C06 | H3 | 119.6° | 120.9° |
| C15 | C16 | C17 | 119.2° | 120.1° |
| C16 | C15 | C14 | 120.4° | 120.3° |
| C16 | C15 | H6 | 119.8° | 119.8° |
| C15 | C16 | H7 | 120.4° | 120.0° |
| C16 | C17 | C11 | 122.2° | 119.8° |
| C17 | C16 | H7 | 120.4° | 119.9° |
| C16 | C17 | H8 | 118.9° | 120.0° |
| C15 | C14 | C18 | 118.1° | 120.0° |
| C15 | C14 | C13 | 120.7° | 120.1° |
| C14 | C15 | H6 | 119.8° | 119.9° |
| C17 | C11 | C13 | 118.4° | 119.8° |
| C17 | C11 | C10 | 115.1° | 120.1° |
| C11 | C17 | H8 | 118.9° | 120.1° |
| N03 | C04 | C05 | 121.4° | 120.0° |
| N03 | C04 | C07 | 119.3° | 121.9° |
| C04 | C05 | C10 | 118.5° | 119.0° |
| C05 | C04 | C07 | 119.3° | 118.0° |
| C05 | C10 | C11 | 123.0° | 120.1° |
| C05 | C10 | N09 | 121.3° | 119.9° |
| C18 | C14 | C13 | 121.2° | 120.0° |
| C14 | C18 | H9 | 109.5° | 109.5° |
| C14 | C18 | H10 | 109.5° | 109.5° |
| C14 | C18 | H11 | 109.5° | 109.5° |
| C14 | C13 | C11 | 119.1° | 119.9° |
| C14 | C13 | C19 | 119.3° | 120.1° |
| C13 | C11 | C10 | 126.5° | 120.1° |
| C11 | C13 | C19 | 121.6° | 120.1° |
| C11 | C10 | N09 | 115.6° | 120.0° |
| C04 | C07 | C08 | 119.5° | 118.9° |
| C04 | C07 | H4 | 120.3° | 120.5° |
| C13 | C19 | H12 | 109.5° | 109.5° |
| C13 | C19 | H13 | 109.5° | 109.5° |
| C13 | C19 | H14 | 109.5° | 109.4° |
| C10 | N09 | C08 | 119.2° | 122.4° |
| C07 | C08 | N09 | 122.1° | 121.8° |
| C07 | C08 | N12 | 116.2° | 119.1° |
| C08 | C07 | H4 | 120.2° | 120.6° |
| N09 | C08 | N12 | 121.7° | 119.1° |
| C08 | N12 | C20 | 124.6° | 120.0° |
| C08 | N12 | H5 | 117.7° | 120.0° |
| N12 | C20 | O22 | 125.2° | 120.1° |
| N12 | C20 | C21 | 113.2° | 120.0° |
| C20 | N12 | H5 | 117.7° | 120.0° |
| O22 | C20 | C21 | 121.6° | 119.9° |
| C20 | C21 | H15 | 109.5° | 109.4° |
| C20 | C21 | H16 | 109.5° | 109.5° |
| C20 | C21 | H17 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H9 | C18 | H11 | 109.4° | 109.4° |
| H10 | C18 | H11 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.4° | 109.5° |
| H12 | C19 | H14 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.5° |
| H15 | C21 | H17 | 109.5° | 109.5° |
| H16 | C21 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H1 | 180.0° | 179.7° |
| C01 | C02 | N03 | H2 | 180.0° | 180.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C01 | C02 | N03 | C04 | 0.1° | 0.0° |
| C02 | C01 | C06 | H3 | 179.9° | 180.0° |
| C06 | C01 | C02 | N03 | 0.0° | 0.0° |
| C01 | C06 | C05 | H3 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.0° | 0.0° |
| C01 | C06 | C05 | C10 | 179.8° | 180.0° |
| C06 | C01 | C02 | H2 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 0.1° | 0.0° |
| C02 | N03 | C04 | C07 | 180.0° | 180.0° |
| N03 | C02 | C01 | H1 | 180.0° | 179.7° |
| C06 | C05 | C04 | N03 | 0.1° | 0.0° |
| C06 | C05 | C04 | C10 | 179.9° | 179.9° |
| C06 | C05 | C10 | C11 | 2.6° | 0.1° |
| C06 | C05 | C04 | C07 | 179.9° | 180.0° |
| C06 | C05 | C10 | N09 | 179.7° | 180.0° |
| C05 | C06 | C01 | H1 | 179.9° | 179.7° |
| C15 | C16 | C17 | H7 | 180.0° | 179.8° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | C11 | 0.7° | 0.6° |
| C16 | C15 | C14 | C18 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C16 | C17 | H8 | 179.2° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.3° |
| C16 | C17 | C11 | H8 | 180.0° | 179.4° |
| C16 | C17 | C11 | C13 | 1.4° | 0.5° |
| C16 | C17 | C11 | C10 | 179.4° | 179.7° |
| C17 | C16 | C15 | H6 | 179.9° | 179.7° |
| C15 | C14 | C18 | C13 | 179.8° | 179.9° |
| C15 | C14 | C13 | C11 | 0.7° | 0.0° |
| C15 | C14 | C13 | C19 | 179.9° | 180.0° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C15 | C14 | C18 | H9 | 89.9° | 90.1° |
| C15 | C14 | C18 | H10 | 150.1° | 30.0° |
| C15 | C14 | C18 | H11 | 30.1° | 150.0° |
| C17 | C11 | C10 | C05 | 107.3° | 53.4° |
| C17 | C11 | C13 | C14 | 1.4° | 0.2° |
| C17 | C11 | C13 | C10 | 177.7° | 179.8° |
| C17 | C11 | C13 | C19 | 179.5° | 179.7° |
| C17 | C11 | C10 | N09 | 70.5° | 126.5° |
| C11 | C17 | C16 | H7 | 179.3° | 179.7° |
| N03 | C04 | C05 | C07 | 179.8° | 180.0° |
| N03 | C04 | C05 | C10 | 179.9° | 180.0° |
| N03 | C04 | C07 | C08 | 179.6° | 180.0° |
| C04 | N03 | C02 | H2 | 179.9° | 180.0° |
| N03 | C04 | C07 | H4 | 0.3° | 0.0° |
| C04 | C05 | C10 | C11 | 177.6° | 180.0° |
| C04 | C05 | C10 | N09 | 0.1° | 0.0° |
| C05 | C04 | C07 | C08 | 0.5° | 0.0° |
| C04 | C05 | C06 | H3 | 180.0° | 180.0° |
| C05 | C04 | C07 | H4 | 179.5° | 180.0° |
| C05 | C10 | C11 | C13 | 70.5° | 126.8° |
| C05 | C10 | C11 | N09 | 177.8° | 180.0° |
| C10 | C05 | C04 | C07 | 0.2° | 0.1° |
| C05 | C10 | N09 | C08 | 0.1° | 0.0° |
| C10 | C05 | C06 | H3 | 0.2° | 0.1° |
| C18 | C14 | C13 | C11 | 179.4° | 180.0° |
| C18 | C14 | C13 | C19 | 0.3° | 0.0° |
| C18 | C14 | C15 | H6 | 0.1° | 0.0° |
| C14 | C18 | H9 | H10 | 120.0° | 120.0° |
| C14 | C18 | H9 | H11 | 120.0° | 119.9° |
| C14 | C18 | H10 | H11 | 120.0° | 120.0° |
| C14 | C13 | C11 | C19 | 179.1° | 180.0° |
| C14 | C13 | C11 | C10 | 179.1° | 180.0° |
| C13 | C14 | C15 | H6 | 179.9° | 179.9° |
| C13 | C14 | C18 | H9 | 89.9° | 90.0° |
| C13 | C14 | C18 | H10 | 30.1° | 150.0° |
| C13 | C14 | C18 | H11 | 150.1° | 29.9° |
| C14 | C13 | C19 | H12 | 90.4° | 93.9° |
| C14 | C13 | C19 | H13 | 149.6° | 26.1° |
| C14 | C13 | C19 | H14 | 29.6° | 146.1° |
| C13 | C11 | C10 | N09 | 111.7° | 53.2° |
| C13 | C11 | C17 | H8 | 178.6° | 180.0° |
| C11 | C13 | C19 | H12 | 90.5° | 86.1° |
| C11 | C13 | C19 | H13 | 29.5° | 153.9° |
| C11 | C13 | C19 | H14 | 149.5° | 33.9° |
| C10 | C11 | C13 | C19 | 1.8° | 0.0° |
| C11 | C10 | N09 | C08 | 177.7° | 179.9° |
| C10 | C11 | C17 | H8 | 0.6° | 0.3° |
| C04 | C07 | C08 | H4 | 180.0° | 180.0° |
| C04 | C07 | C08 | N09 | 0.5° | 0.1° |
| C04 | C07 | C08 | N12 | 179.9° | 180.0° |
| C13 | C19 | H12 | H13 | 120.0° | 120.0° |
| C13 | C19 | H12 | H14 | 120.0° | 120.0° |
| C13 | C19 | H13 | H14 | 120.0° | 120.0° |
| C10 | N09 | C08 | C07 | 0.2° | 0.1° |
| C10 | N09 | C08 | N12 | 179.6° | 180.0° |
| C07 | C08 | N09 | N12 | 179.4° | 180.0° |
| C07 | C08 | N12 | C20 | 157.9° | 174.8° |
| C07 | C08 | N12 | H5 | 22.1° | 5.3° |
| N09 | C08 | N12 | C20 | 22.7° | 5.2° |
| N09 | C08 | C07 | H4 | 179.5° | 180.0° |
| N09 | C08 | N12 | H5 | 157.3° | 174.7° |
| C08 | N12 | C20 | H5 | 180.0° | 179.9° |
| C08 | N12 | C20 | O22 | 1.8° | 5.0° |
| C08 | N12 | C20 | C21 | 178.8° | 174.9° |
| N12 | C08 | C07 | H4 | 0.1° | 0.0° |
| N12 | C20 | O22 | C21 | 179.3° | 179.9° |
| N12 | C20 | C21 | H15 | 179.4° | 0.1° |
| N12 | C20 | C21 | H16 | 59.4° | 119.9° |
| N12 | C20 | C21 | H17 | 60.6° | 120.0° |
| O22 | C20 | N12 | H5 | 178.2° | 174.9° |
| O22 | C20 | C21 | H15 | 0.0° | 180.0° |
| O22 | C20 | C21 | H16 | 120.0° | 59.9° |
| O22 | C20 | C21 | H17 | 120.0° | 60.1° |
| C21 | C20 | N12 | H5 | 1.1° | 5.2° |
| C20 | C21 | H15 | H16 | 120.0° | 120.0° |
| C20 | C21 | H15 | H17 | 120.0° | 119.9° |
| C20 | C21 | H16 | H17 | 120.0° | 120.0° |
| H1 | C01 | C02 | H2 | 0.0° | 0.3° |
| H1 | C01 | C06 | H3 | 0.1° | 0.3° |
| H6 | C15 | C16 | H7 | 0.0° | 0.0° |
| H7 | C16 | C17 | H8 | 0.7° | 0.2° |
| H9 | C18 | H10 | H11 | 120.0° | 120.0° |
| H12 | C19 | H13 | H14 | 120.0° | 120.0° |
| H15 | C21 | H16 | H17 | 120.0° | 120.0° |
