A1IFJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C01 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| N17 | C13 | sing | 1.35Å | 1.33Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.35Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.55Å | |
| N18 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| N06 | C05 | sing | 1.47Å | 1.47Å | |
| N06 | C07 | sing | 1.39Å | 1.47Å | |
| C11 | N10 | sing | 1.40Å | 1.46Å | |
| N08 | C07 | doub | 1.33Å | 1.34Å | Aromatic |
| N08 | C09 | sing | 1.33Å | 1.33Å | Aromatic |
| C07 | N24 | sing | 1.32Å | 1.33Å | Aromatic |
| N10 | C09 | sing | 1.39Å | 1.47Å | |
| C09 | C19 | doub | 1.40Å | 1.43Å | Aromatic |
| N24 | C23 | doub | 1.33Å | 1.36Å | Aromatic |
| C19 | C23 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | O20 | sing | 1.35Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.46Å | 1.43Å | Aromatic |
| O20 | C21 | sing | 1.34Å | 1.35Å | Aromatic |
| C22 | C21 | doub | 1.34Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| N06 | H16 | sing | 0.97Å | 1.00Å | |
| N10 | H17 | sing | 0.97Å | 1.00Å | |
| N17 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 60.1° | 60.0° |
| C15 | C14 | C16 | 59.8° | 60.0° |
| C15 | C14 | C13 | 129.8° | 117.5° |
| C15 | C14 | H7 | 109.6° | 117.5° |
| C14 | C15 | H8 | 120.0° | 117.5° |
| C14 | C15 | H9 | 120.0° | 117.5° |
| C15 | C16 | C14 | 60.1° | 60.0° |
| C16 | C15 | H8 | 120.0° | 117.5° |
| C16 | C15 | H9 | 120.0° | 117.5° |
| C15 | C16 | H10 | 120.0° | 117.5° |
| C15 | C16 | H11 | 120.0° | 117.5° |
| C01 | C02 | C03 | 120.1° | 120.0° |
| C02 | C01 | C26 | 120.0° | 120.0° |
| C02 | C01 | H1 | 120.0° | 120.0° |
| C01 | C02 | H2 | 119.9° | 120.0° |
| C02 | C03 | C04 | 119.9° | 120.0° |
| C03 | C02 | H2 | 120.0° | 120.0° |
| C02 | C03 | H3 | 120.0° | 120.0° |
| C16 | C14 | C13 | 130.0° | 117.5° |
| C16 | C14 | H7 | 109.6° | 117.5° |
| C14 | C16 | H10 | 120.0° | 117.5° |
| C14 | C16 | H11 | 120.0° | 117.4° |
| C14 | C13 | N17 | 127.5° | 126.1° |
| C14 | C13 | C12 | 124.7° | 126.1° |
| C13 | C14 | H7 | 109.5° | 115.5° |
| C01 | C26 | C25 | 119.9° | 120.0° |
| C26 | C01 | H1 | 120.0° | 120.0° |
| C01 | C26 | H15 | 120.1° | 120.0° |
| C03 | C04 | C25 | 119.9° | 120.0° |
| C03 | C04 | C05 | 120.4° | 120.0° |
| C04 | C03 | H3 | 120.1° | 120.0° |
| C13 | N17 | N18 | 108.6° | 108.0° |
| N17 | C13 | C12 | 107.7° | 107.8° |
| C13 | N17 | H18 | 125.7° | 126.0° |
| N17 | N18 | C11 | 109.3° | 108.2° |
| N18 | N17 | H18 | 125.7° | 126.0° |
| C13 | C12 | C11 | 107.2° | 107.9° |
| C13 | C12 | H6 | 126.4° | 126.1° |
| C26 | C25 | C04 | 120.1° | 120.0° |
| C26 | C25 | H14 | 119.9° | 120.0° |
| C25 | C26 | H15 | 120.0° | 120.0° |
| C25 | C04 | C05 | 119.7° | 120.0° |
| C04 | C25 | H14 | 120.0° | 120.0° |
| C04 | C05 | N06 | 111.1° | 109.5° |
| C04 | C05 | H4 | 109.0° | 109.5° |
| C04 | C05 | H5 | 109.1° | 109.5° |
| N18 | C11 | C12 | 107.1° | 108.0° |
| N18 | C11 | N10 | 127.2° | 126.0° |
| C12 | C11 | N10 | 125.6° | 126.0° |
| C11 | C12 | H6 | 126.4° | 126.0° |
| C05 | N06 | C07 | 119.7° | 120.0° |
| N06 | C05 | H4 | 109.1° | 109.4° |
| N06 | C05 | H5 | 109.0° | 109.4° |
| C05 | N06 | H16 | 106.9° | 120.0° |
| N06 | C07 | N08 | 118.9° | 119.0° |
| N06 | C07 | N24 | 120.4° | 119.0° |
| C07 | N06 | H16 | 106.9° | 120.0° |
| C11 | N10 | C09 | 119.7° | 120.0° |
| C11 | N10 | H17 | 120.2° | 120.0° |
| C07 | N08 | C09 | 122.1° | 121.3° |
| N08 | C07 | N24 | 120.7° | 122.0° |
| N08 | C09 | N10 | 120.4° | 120.6° |
| N08 | C09 | C19 | 118.7° | 118.7° |
| C07 | N24 | C23 | 120.8° | 120.3° |
| N10 | C09 | C19 | 120.9° | 120.6° |
| C09 | N10 | H17 | 120.1° | 120.0° |
| C09 | C19 | C23 | 117.9° | 118.2° |
| C09 | C19 | O20 | 134.0° | 134.4° |
| N24 | C23 | C19 | 119.8° | 119.4° |
| N24 | C23 | C22 | 133.3° | 135.1° |
| C23 | C19 | O20 | 108.1° | 107.4° |
| C19 | C23 | C22 | 106.9° | 105.5° |
| C19 | O20 | C21 | 109.7° | 110.8° |
| C23 | C22 | C21 | 107.2° | 106.2° |
| C23 | C22 | H13 | 126.4° | 126.9° |
| O20 | C21 | C22 | 108.1° | 110.0° |
| O20 | C21 | H12 | 125.9° | 125.0° |
| C22 | C21 | H12 | 126.0° | 125.0° |
| C21 | C22 | H13 | 126.4° | 126.9° |
| H4 | C05 | H5 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 115.6° |
| H10 | C16 | H11 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H8 | 109.5° | 107.5° |
| C14 | C15 | C16 | H9 | 109.5° | 107.5° |
| C15 | C14 | C16 | C13 | 118.7° | 107.5° |
| C15 | C14 | C16 | H7 | 101.8° | 107.5° |
| C15 | C14 | C13 | H7 | 139.3° | 145.7° |
| C15 | C14 | C13 | N17 | 112.2° | 33.6° |
| C15 | C14 | C13 | C12 | 68.1° | 146.3° |
| C14 | C15 | H8 | H9 | 144.7° | 145.8° |
| C14 | C15 | C16 | H10 | 109.5° | 107.5° |
| C14 | C15 | C16 | H11 | 109.5° | 107.4° |
| C16 | C15 | H8 | H9 | 144.7° | 145.6° |
| C15 | C16 | H10 | H11 | 144.6° | 145.8° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C02 | C01 | C26 | H1 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C01 | C26 | C25 | 0.1° | 0.1° |
| C01 | C02 | C03 | H3 | 179.9° | 180.0° |
| C02 | C01 | C26 | H15 | 179.9° | 179.7° |
| C03 | C02 | C01 | C26 | 0.1° | 0.0° |
| C02 | C03 | C04 | H3 | 180.0° | 179.9° |
| C02 | C03 | C04 | C25 | 0.0° | 0.1° |
| C02 | C03 | C04 | C05 | 180.0° | 180.0° |
| C03 | C02 | C01 | H1 | 179.9° | 179.7° |
| C16 | C14 | C13 | H7 | 139.6° | 145.7° |
| C16 | C14 | C13 | N17 | 166.7° | 35.1° |
| C16 | C14 | C13 | C12 | 13.0° | 145.0° |
| C14 | C16 | H10 | H11 | 144.7° | 145.6° |
| C14 | C13 | N17 | C12 | 179.7° | 179.9° |
| C14 | C13 | N17 | N18 | 179.9° | 179.7° |
| C14 | C13 | C12 | C11 | 180.0° | 179.9° |
| C14 | C13 | C12 | H6 | 0.0° | 0.0° |
| C13 | C14 | C15 | H8 | 9.4° | 0.0° |
| C13 | C14 | C15 | H9 | 131.7° | 145.1° |
| C13 | C14 | C16 | H10 | 9.1° | 145.0° |
| C13 | C14 | C16 | H11 | 131.9° | 0.0° |
| C14 | C13 | N17 | H18 | 0.1° | 0.1° |
| C01 | C26 | C25 | H15 | 180.0° | 179.7° |
| C01 | C26 | C25 | C04 | 0.0° | 0.1° |
| C26 | C01 | C02 | H2 | 179.9° | 180.0° |
| C01 | C26 | C25 | H14 | 180.0° | 179.9° |
| C03 | C04 | C25 | C26 | 0.0° | 0.1° |
| C03 | C04 | C25 | C05 | 180.0° | 180.0° |
| C03 | C04 | C05 | N06 | 51.8° | 90.0° |
| C04 | C03 | C02 | H2 | 179.9° | 180.0° |
| C03 | C04 | C05 | H4 | 68.5° | 150.0° |
| C03 | C04 | C05 | H5 | 172.0° | 30.0° |
| C03 | C04 | C25 | H14 | 179.9° | 179.9° |
| C13 | N17 | N18 | H18 | 180.0° | 179.8° |
| C13 | N17 | N18 | C11 | 0.1° | 0.4° |
| N17 | C13 | C12 | C11 | 0.3° | 0.0° |
| N17 | C13 | C12 | H6 | 179.7° | 179.9° |
| N17 | C13 | C14 | H7 | 27.1° | 179.3° |
| N18 | N17 | C13 | C12 | 0.2° | 0.2° |
| N17 | N18 | C11 | C12 | 0.1° | 0.4° |
| N17 | N18 | C11 | N10 | 179.7° | 179.9° |
| C13 | C12 | C11 | N18 | 0.2° | 0.2° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | N10 | 179.6° | 180.0° |
| C12 | C13 | C14 | H7 | 152.6° | 0.6° |
| C12 | C13 | N17 | H18 | 179.8° | 180.0° |
| C26 | C25 | C04 | H14 | 180.0° | 180.0° |
| C26 | C25 | C04 | C05 | 180.0° | 179.9° |
| C25 | C26 | C01 | H1 | 179.9° | 179.7° |
| C25 | C04 | C05 | N06 | 128.2° | 90.0° |
| C25 | C04 | C03 | H3 | 180.0° | 180.0° |
| C25 | C04 | C05 | H4 | 111.6° | 30.0° |
| C25 | C04 | C05 | H5 | 7.9° | 150.1° |
| C04 | C25 | C26 | H15 | 180.0° | 179.8° |
| C04 | C05 | N06 | H4 | 120.2° | 120.0° |
| C04 | C05 | N06 | H5 | 120.3° | 120.0° |
| C04 | C05 | N06 | C07 | 116.2° | 179.9° |
| C05 | C04 | C03 | H3 | 0.0° | 0.0° |
| C04 | C05 | H4 | H5 | 119.2° | 120.0° |
| C05 | C04 | C25 | H14 | 0.0° | 0.0° |
| C04 | C05 | N06 | H16 | 5.3° | 0.0° |
| N18 | C11 | C12 | N10 | 179.8° | 179.8° |
| N18 | C11 | N10 | C09 | 133.5° | 179.7° |
| N18 | C11 | C12 | H6 | 179.8° | 179.7° |
| N18 | C11 | N10 | H17 | 46.5° | 0.3° |
| C11 | N18 | N17 | H18 | 179.9° | 179.8° |
| C12 | C11 | N10 | C09 | 46.3° | 0.0° |
| C12 | C11 | N10 | H17 | 133.7° | 180.0° |
| C05 | N06 | C07 | H16 | 121.5° | 179.9° |
| C05 | N06 | C07 | N08 | 96.5° | 179.7° |
| C05 | N06 | C07 | N24 | 83.3° | 0.1° |
| N06 | C05 | H4 | H5 | 119.2° | 120.0° |
| N06 | C07 | N08 | N24 | 179.8° | 179.7° |
| N06 | C07 | N08 | C09 | 180.0° | 179.7° |
| N06 | C07 | N24 | C23 | 179.9° | 180.0° |
| C07 | N06 | C05 | H4 | 123.6° | 60.1° |
| C07 | N06 | C05 | H5 | 4.1° | 60.0° |
| C11 | N10 | C09 | N08 | 13.0° | 0.2° |
| C11 | N10 | C09 | H17 | 180.0° | 180.0° |
| C11 | N10 | C09 | C19 | 167.2° | 180.0° |
| N10 | C11 | C12 | H6 | 0.4° | 0.1° |
| C07 | N08 | C09 | N10 | 180.0° | 179.8° |
| C07 | N08 | C09 | C19 | 0.2° | 0.0° |
| N08 | C07 | N24 | C23 | 0.1° | 0.3° |
| N08 | C07 | N06 | H16 | 25.0° | 0.4° |
| C09 | N08 | C07 | N24 | 0.2° | 0.0° |
| N08 | C09 | N10 | C19 | 179.8° | 179.8° |
| N08 | C09 | C19 | C23 | 0.1° | 0.3° |
| N08 | C09 | C19 | O20 | 179.9° | 180.0° |
| N08 | C09 | N10 | H17 | 167.1° | 179.7° |
| C07 | N24 | C23 | C19 | 0.0° | 0.6° |
| C07 | N24 | C23 | C22 | 179.9° | 179.8° |
| N24 | C07 | N06 | H16 | 155.3° | 180.0° |
| N10 | C09 | C19 | C23 | 179.9° | 180.0° |
| N10 | C09 | C19 | O20 | 0.1° | 0.2° |
| C09 | C19 | C23 | N24 | 0.0° | 0.6° |
| C09 | C19 | C23 | O20 | 180.0° | 179.8° |
| C09 | C19 | C23 | C22 | 179.9° | 180.0° |
| C09 | C19 | O20 | C21 | 179.9° | 180.0° |
| C19 | C09 | N10 | H17 | 12.8° | 0.0° |
| N24 | C23 | C19 | C22 | 180.0° | 179.4° |
| N24 | C23 | C19 | O20 | 180.0° | 179.6° |
| N24 | C23 | C22 | C21 | 180.0° | 179.4° |
| N24 | C23 | C22 | H13 | 0.0° | 0.7° |
| C23 | C19 | O20 | C21 | 0.0° | 0.2° |
| C19 | C23 | C22 | C21 | 0.0° | 0.1° |
| C19 | C23 | C22 | H13 | 180.0° | 180.0° |
| O20 | C19 | C23 | C22 | 0.0° | 0.2° |
| C19 | O20 | C21 | C22 | 0.0° | 0.1° |
| C19 | O20 | C21 | H12 | 180.0° | 179.9° |
| C23 | C22 | C21 | O20 | 0.0° | 0.0° |
| C23 | C22 | C21 | H13 | 180.0° | 179.9° |
| C23 | C22 | C21 | H12 | 180.0° | 180.0° |
| O20 | C21 | C22 | H12 | 180.0° | 180.0° |
| O20 | C21 | C22 | H13 | 180.0° | 179.9° |
| H1 | C01 | C02 | H2 | 0.1° | 0.3° |
| H1 | C01 | C26 | H15 | 0.1° | 0.0° |
| H2 | C02 | C03 | H3 | 0.1° | 0.1° |
| H4 | C05 | N06 | H16 | 114.9° | 120.0° |
| H5 | C05 | N06 | H16 | 125.6° | 119.9° |
| H7 | C14 | C15 | H8 | 148.7° | 145.0° |
| H7 | C14 | C15 | H9 | 7.6° | 0.0° |
| H7 | C14 | C16 | H10 | 148.7° | 0.0° |
| H7 | C14 | C16 | H11 | 7.7° | 145.0° |
| H8 | C15 | C16 | H10 | 0.1° | 145.0° |
| H8 | C15 | C16 | H11 | 141.0° | 0.1° |
| H9 | C15 | C16 | H10 | 141.0° | 0.1° |
| H9 | C15 | C16 | H11 | 0.0° | 145.1° |
| H12 | C21 | C22 | H13 | 0.1° | 0.1° |
| H14 | C25 | C26 | H15 | 0.0° | 0.2° |
