A1L7P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.57Å | |
| C02 | C07 | sing | 1.38Å | 1.45Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
| C07 | N06 | doub | 1.32Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.43Å | Aromatic |
| N06 | C05 | sing | 1.32Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | N08 | sing | 1.40Å | 1.43Å | |
| O10 | C09 | doub | 1.22Å | 1.21Å | |
| N08 | C09 | sing | 1.35Å | 1.51Å | |
| N08 | C33 | sing | 1.35Å | 1.44Å | |
| C09 | N11 | sing | 1.34Å | 1.44Å | |
| O34 | C33 | doub | 1.22Å | 1.24Å | |
| C33 | N22 | sing | 1.35Å | 1.49Å | |
| N11 | C12 | doub | 1.32Å | 1.31Å | |
| N22 | C12 | sing | 1.37Å | 1.52Å | |
| N22 | C23 | sing | 1.46Å | 1.47Å | |
| C12 | N13 | sing | 1.36Å | 1.44Å | |
| C23 | C24 | sing | 1.51Å | 1.45Å | |
| N13 | C14 | sing | 1.47Å | 1.53Å | |
| N13 | C21 | sing | 1.47Å | 1.51Å | |
| C14 | C15 | sing | 1.51Å | 1.55Å | |
| C24 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | C32 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.56Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C32 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | F27 | sing | 1.35Å | 1.32Å | |
| C26 | C28 | sing | 1.39Å | 1.43Å | Aromatic |
| C30 | C28 | doub | 1.39Å | 1.43Å | Aromatic |
| C30 | F31 | sing | 1.35Å | 1.31Å | |
| C28 | F29 | sing | 1.35Å | 1.29Å | |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C32 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C07 | 121.7° | 120.4° |
| C01 | C02 | C03 | 122.7° | 120.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C07 | C02 | C03 | 115.6° | 119.2° |
| C02 | C07 | N06 | 121.8° | 120.9° |
| C02 | C07 | H7 | 119.1° | 119.5° |
| C02 | C03 | C04 | 122.9° | 118.4° |
| C02 | C03 | H5 | 118.6° | 120.8° |
| C07 | N06 | C05 | 120.7° | 121.8° |
| N06 | C07 | H7 | 119.1° | 119.5° |
| C03 | C04 | C05 | 117.1° | 119.1° |
| C03 | C04 | N08 | 118.7° | 120.5° |
| C04 | C03 | H5 | 118.6° | 120.8° |
| N06 | C05 | C04 | 121.9° | 120.6° |
| N06 | C05 | H6 | 119.1° | 119.7° |
| C05 | C04 | N08 | 124.2° | 120.4° |
| C04 | C05 | H6 | 119.1° | 119.7° |
| C04 | N08 | C09 | 120.3° | 120.1° |
| C04 | N08 | C33 | 121.2° | 120.0° |
| O10 | C09 | N08 | 119.9° | 119.8° |
| O10 | C09 | N11 | 121.4° | 119.8° |
| C09 | N08 | C33 | 118.1° | 120.0° |
| N08 | C09 | N11 | 118.7° | 120.4° |
| N08 | C33 | O34 | 121.0° | 120.3° |
| N08 | C33 | N22 | 119.2° | 119.5° |
| C09 | N11 | C12 | 126.0° | 120.5° |
| O34 | C33 | N22 | 119.7° | 120.2° |
| C33 | N22 | C12 | 119.8° | 119.6° |
| C33 | N22 | C23 | 113.6° | 120.2° |
| N11 | C12 | N22 | 117.9° | 120.1° |
| N11 | C12 | N13 | 120.0° | 119.9° |
| C12 | N22 | C23 | 125.8° | 120.2° |
| N22 | C12 | N13 | 122.0° | 120.0° |
| N22 | C23 | C24 | 130.5° | 109.5° |
| N22 | C23 | H13 | 104.0° | 109.5° |
| N22 | C23 | H14 | 104.0° | 109.5° |
| C12 | N13 | C14 | 126.0° | 126.6° |
| C12 | N13 | C21 | 129.8° | 126.6° |
| C23 | C24 | C25 | 114.6° | 120.0° |
| C23 | C24 | C32 | 123.6° | 120.0° |
| C24 | C23 | H13 | 104.0° | 109.5° |
| C24 | C23 | H14 | 104.0° | 109.5° |
| C14 | N13 | C21 | 104.2° | 106.9° |
| N13 | C14 | C15 | 109.0° | 107.7° |
| N13 | C14 | H1 | 109.6° | 109.8° |
| N13 | C14 | H17 | 109.6° | 109.9° |
| N13 | C21 | C20 | 108.4° | 107.7° |
| N13 | C21 | H12 | 109.7° | 109.8° |
| N13 | C21 | H18 | 109.7° | 109.8° |
| C14 | C15 | C20 | 108.2° | 108.8° |
| C14 | C15 | C16 | 132.3° | 131.2° |
| C15 | C14 | H1 | 109.6° | 109.8° |
| C15 | C14 | H17 | 109.6° | 109.8° |
| C25 | C24 | C32 | 121.8° | 120.1° |
| C24 | C25 | C26 | 120.8° | 120.0° |
| C24 | C25 | H15 | 119.6° | 119.9° |
| C24 | C32 | C30 | 118.7° | 120.1° |
| C24 | C32 | H16 | 120.7° | 120.0° |
| C21 | C20 | C15 | 109.2° | 108.9° |
| C21 | C20 | C19 | 131.3° | 131.2° |
| C20 | C21 | H12 | 109.7° | 109.8° |
| C20 | C21 | H18 | 109.7° | 109.8° |
| C25 | C26 | F27 | 120.8° | 120.0° |
| C25 | C26 | C28 | 118.8° | 120.0° |
| C26 | C25 | H15 | 119.6° | 120.0° |
| C32 | C30 | C28 | 120.6° | 120.0° |
| C32 | C30 | F31 | 121.0° | 120.1° |
| C30 | C32 | H16 | 120.6° | 119.9° |
| C20 | C15 | C16 | 119.6° | 120.0° |
| C15 | C20 | C19 | 119.5° | 119.9° |
| C15 | C16 | C17 | 120.7° | 120.1° |
| C15 | C16 | H8 | 119.6° | 119.9° |
| C20 | C19 | C18 | 121.9° | 120.1° |
| C20 | C19 | H11 | 119.1° | 119.9° |
| C16 | C17 | C18 | 118.8° | 120.0° |
| C17 | C16 | H8 | 119.6° | 120.0° |
| C16 | C17 | H9 | 120.6° | 120.0° |
| F27 | C26 | C28 | 120.4° | 120.0° |
| C26 | C28 | C30 | 119.4° | 119.9° |
| C26 | C28 | F29 | 120.6° | 120.0° |
| C28 | C30 | F31 | 118.5° | 120.0° |
| C30 | C28 | F29 | 120.0° | 120.1° |
| C19 | C18 | C17 | 119.5° | 119.9° |
| C19 | C18 | H10 | 120.2° | 120.0° |
| C18 | C19 | H11 | 119.0° | 120.0° |
| C18 | C17 | H9 | 120.6° | 120.0° |
| C17 | C18 | H10 | 120.3° | 120.0° |
| H1 | C14 | H17 | 109.4° | 109.8° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H4 | 109.4° | 109.4° |
| H12 | C21 | H18 | 109.5° | 109.9° |
| H13 | C23 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C07 | C03 | 179.8° | 179.7° |
| C01 | C02 | C07 | N06 | 179.7° | 179.7° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | C03 | H5 | 0.1° | 0.0° |
| C01 | C02 | C07 | H7 | 0.3° | 0.0° |
| C02 | C07 | N06 | H7 | 180.0° | 179.7° |
| C07 | C02 | C03 | C04 | 0.1° | 0.3° |
| C02 | C07 | N06 | C05 | 0.5° | 0.6° |
| C07 | C02 | C01 | H2 | 89.9° | 89.9° |
| C07 | C02 | C01 | H3 | 150.1° | 150.0° |
| C07 | C02 | C01 | H4 | 30.1° | 30.0° |
| C07 | C02 | C03 | H5 | 179.9° | 179.7° |
| C03 | C02 | C07 | N06 | 0.5° | 0.6° |
| C02 | C03 | C04 | H5 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C02 | C03 | C04 | N08 | 179.5° | 180.0° |
| C03 | C02 | C01 | H2 | 89.9° | 89.7° |
| C03 | C02 | C01 | H3 | 30.1° | 30.3° |
| C03 | C02 | C01 | H4 | 150.1° | 150.3° |
| C03 | C02 | C07 | H7 | 179.4° | 179.7° |
| C07 | N06 | C05 | C04 | 0.1° | 0.3° |
| C07 | N06 | C05 | H6 | 179.9° | 179.7° |
| C03 | C04 | C05 | N06 | 0.5° | 0.0° |
| C03 | C04 | C05 | N08 | 179.0° | 180.0° |
| C03 | C04 | N08 | C09 | 74.9° | 112.7° |
| C03 | C04 | N08 | C33 | 98.4° | 67.5° |
| C03 | C04 | C05 | H6 | 179.5° | 180.0° |
| N06 | C05 | C04 | H6 | 180.0° | 180.0° |
| N06 | C05 | C04 | N08 | 179.5° | 180.0° |
| C05 | N06 | C07 | H7 | 179.5° | 179.7° |
| C05 | C04 | N08 | C09 | 106.1° | 67.3° |
| C05 | C04 | N08 | C33 | 80.6° | 112.5° |
| C05 | C04 | C03 | H5 | 179.6° | 180.0° |
| C04 | N08 | C09 | O10 | 4.8° | 0.0° |
| C04 | N08 | C09 | C33 | 173.5° | 179.8° |
| C04 | N08 | C09 | N11 | 176.0° | 180.0° |
| C04 | N08 | C33 | O34 | 4.8° | 0.2° |
| C04 | N08 | C33 | N22 | 178.5° | 180.0° |
| N08 | C04 | C03 | H5 | 0.5° | 0.0° |
| N08 | C04 | C05 | H6 | 0.5° | 0.0° |
| O10 | C09 | N08 | N11 | 179.1° | 180.0° |
| O10 | C09 | N08 | C33 | 178.3° | 179.8° |
| O10 | C09 | N11 | C12 | 179.7° | 180.0° |
| C09 | N08 | C33 | O34 | 178.2° | 180.0° |
| C09 | N08 | C33 | N22 | 5.1° | 0.2° |
| N08 | C09 | N11 | C12 | 0.6° | 0.0° |
| C33 | N08 | C09 | N11 | 2.5° | 0.2° |
| N08 | C33 | O34 | N22 | 176.7° | 179.8° |
| N08 | C33 | N22 | C12 | 5.8° | 0.0° |
| N08 | C33 | N22 | C23 | 176.3° | 179.9° |
| C09 | N11 | C12 | N22 | 1.2° | 0.2° |
| C09 | N11 | C12 | N13 | 178.9° | 180.0° |
| O34 | C33 | N22 | C12 | 177.4° | 179.8° |
| O34 | C33 | N22 | C23 | 7.0° | 0.3° |
| C33 | N22 | C12 | N11 | 3.8° | 0.3° |
| C33 | N22 | C12 | C23 | 169.2° | 180.0° |
| C33 | N22 | C12 | N13 | 178.6° | 180.0° |
| C33 | N22 | C23 | C24 | 95.0° | 22.2° |
| C33 | N22 | C23 | H13 | 27.7° | 97.8° |
| C33 | N22 | C23 | H14 | 142.3° | 142.2° |
| N11 | C12 | N22 | N13 | 177.6° | 179.7° |
| N11 | C12 | N22 | C23 | 173.0° | 179.7° |
| N11 | C12 | N13 | C14 | 1.0° | 13.3° |
| N11 | C12 | N13 | C21 | 178.9° | 166.8° |
| C12 | N22 | C23 | C24 | 95.2° | 157.8° |
| N22 | C12 | N13 | C14 | 178.6° | 167.0° |
| N22 | C12 | N13 | C21 | 1.3° | 12.9° |
| C12 | N22 | C23 | H13 | 142.1° | 82.2° |
| C12 | N22 | C23 | H14 | 27.6° | 37.8° |
| C23 | N22 | C12 | N13 | 9.3° | 0.0° |
| N22 | C23 | C24 | H13 | 122.7° | 120.0° |
| N22 | C23 | C24 | H14 | 122.7° | 120.0° |
| N22 | C23 | C24 | C25 | 171.8° | 126.3° |
| N22 | C23 | C24 | C32 | 9.5° | 54.0° |
| N22 | C23 | H13 | H14 | 110.6° | 120.0° |
| C12 | N13 | C14 | C21 | 180.0° | 179.9° |
| C12 | N13 | C14 | C15 | 171.0° | 180.0° |
| C12 | N13 | C21 | C20 | 169.7° | 180.0° |
| C12 | N13 | C14 | H1 | 69.0° | 60.5° |
| C12 | N13 | C21 | H12 | 49.9° | 60.5° |
| C12 | N13 | C14 | H17 | 51.1° | 60.4° |
| C12 | N13 | C21 | H18 | 70.5° | 60.4° |
| C23 | C24 | C25 | C32 | 178.6° | 179.7° |
| C23 | C24 | C25 | C26 | 179.8° | 180.0° |
| C23 | C24 | C32 | C30 | 179.1° | 179.8° |
| C24 | C23 | H13 | H14 | 110.6° | 120.0° |
| C23 | C24 | C25 | H15 | 0.2° | 0.1° |
| C23 | C24 | C32 | H16 | 0.9° | 0.1° |
| N13 | C14 | C15 | H1 | 120.0° | 119.5° |
| N13 | C14 | C15 | H17 | 119.9° | 119.7° |
| C14 | N13 | C21 | C20 | 10.3° | 0.0° |
| N13 | C14 | C15 | C20 | 4.2° | 0.0° |
| N13 | C14 | C15 | C16 | 175.1° | 179.9° |
| N13 | C14 | H1 | H17 | 120.2° | 121.0° |
| C14 | N13 | C21 | H12 | 130.1° | 119.6° |
| C14 | N13 | C21 | H18 | 109.6° | 119.5° |
| C21 | N13 | C14 | C15 | 8.9° | 0.0° |
| N13 | C21 | C20 | H12 | 119.8° | 119.6° |
| N13 | C21 | C20 | H18 | 119.9° | 119.6° |
| N13 | C21 | C20 | C15 | 8.2° | 0.0° |
| N13 | C21 | C20 | C19 | 174.1° | 180.0° |
| C21 | N13 | C14 | H1 | 111.0° | 119.5° |
| N13 | C21 | H12 | H18 | 120.5° | 120.9° |
| C21 | N13 | C14 | H17 | 128.9° | 119.6° |
| C14 | C15 | C20 | C21 | 2.4° | 0.0° |
| C14 | C15 | C20 | C16 | 179.4° | 180.0° |
| C14 | C15 | C20 | C19 | 179.6° | 180.0° |
| C14 | C15 | C16 | C17 | 178.9° | 180.0° |
| C15 | C14 | H1 | H17 | 120.2° | 120.8° |
| C14 | C15 | C16 | H8 | 1.1° | 0.1° |
| C24 | C25 | C26 | H15 | 180.0° | 180.0° |
| C25 | C24 | C32 | C30 | 0.6° | 0.6° |
| C24 | C25 | C26 | F27 | 179.3° | 180.0° |
| C24 | C25 | C26 | C28 | 1.0° | 0.0° |
| C25 | C24 | C23 | H13 | 65.4° | 6.3° |
| C25 | C24 | C23 | H14 | 49.1° | 113.6° |
| C25 | C24 | C32 | H16 | 179.4° | 179.8° |
| C32 | C24 | C25 | C26 | 1.1° | 0.3° |
| C24 | C32 | C30 | H16 | 180.0° | 179.7° |
| C24 | C32 | C30 | C28 | 0.0° | 0.6° |
| C24 | C32 | C30 | F31 | 179.7° | 179.8° |
| C32 | C24 | C23 | H13 | 113.2° | 174.0° |
| C32 | C24 | C23 | H14 | 132.3° | 66.0° |
| C32 | C24 | C25 | H15 | 178.9° | 179.8° |
| C21 | C20 | C15 | C19 | 178.0° | 180.0° |
| C21 | C20 | C15 | C16 | 178.2° | 180.0° |
| C21 | C20 | C19 | C18 | 178.3° | 180.0° |
| C21 | C20 | C19 | H11 | 1.7° | 0.0° |
| C20 | C21 | H12 | H18 | 120.5° | 120.8° |
| C25 | C26 | F27 | C28 | 179.7° | 180.0° |
| C25 | C26 | C28 | C30 | 0.4° | 0.0° |
| C25 | C26 | C28 | F29 | 179.8° | 180.0° |
| C32 | C30 | C28 | C26 | 0.1° | 0.3° |
| C32 | C30 | C28 | F31 | 179.7° | 179.7° |
| C32 | C30 | C28 | F29 | 179.3° | 179.7° |
| C20 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C20 | C19 | C18 | 0.8° | 0.0° |
| C20 | C15 | C14 | H1 | 115.8° | 119.6° |
| C20 | C15 | C16 | H8 | 179.8° | 180.0° |
| C15 | C20 | C19 | H11 | 179.2° | 180.0° |
| C15 | C20 | C21 | H12 | 128.1° | 119.6° |
| C20 | C15 | C14 | H17 | 124.1° | 119.6° |
| C15 | C20 | C21 | H18 | 111.6° | 119.6° |
| C16 | C15 | C20 | C19 | 0.2° | 0.0° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | C15 | C14 | H1 | 65.0° | 60.4° |
| C15 | C16 | C17 | H9 | 179.8° | 180.0° |
| C16 | C15 | C14 | H17 | 55.1° | 60.4° |
| C20 | C19 | C18 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.8° | 0.0° |
| C20 | C19 | C18 | H10 | 179.2° | 180.0° |
| C19 | C20 | C21 | H12 | 54.2° | 60.4° |
| C19 | C20 | C21 | H18 | 66.1° | 60.5° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| C16 | C17 | C18 | H10 | 179.7° | 180.0° |
| F27 | C26 | C28 | C30 | 179.9° | 180.0° |
| F27 | C26 | C28 | F29 | 0.5° | 0.0° |
| F27 | C26 | C25 | H15 | 0.7° | 0.0° |
| C26 | C28 | C30 | F29 | 179.4° | 180.0° |
| C26 | C28 | C30 | F31 | 179.8° | 179.9° |
| C28 | C26 | C25 | H15 | 179.0° | 180.0° |
| C28 | C30 | C32 | H16 | 180.0° | 179.8° |
| F31 | C30 | C28 | F29 | 0.4° | 0.0° |
| F31 | C30 | C32 | H16 | 0.3° | 0.1° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | H9 | 179.7° | 180.0° |
| C18 | C17 | C16 | H8 | 179.8° | 180.0° |
| C17 | C18 | C19 | H11 | 179.1° | 180.0° |
| H2 | C01 | H3 | H4 | 119.9° | 120.0° |
| H8 | C16 | C17 | H9 | 0.2° | 0.0° |
| H9 | C17 | C18 | H10 | 0.3° | 0.0° |
| H10 | C18 | C19 | H11 | 0.9° | 0.0° |
