A1IE8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | N02 | sing | 1.47Å | 1.45Å | |
| C03 | C04 | sing | 1.51Å | 1.53Å | |
| N02 | C01 | sing | 1.39Å | 1.45Å | |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | N06 | doub | 1.32Å | 1.32Å | Aromatic |
| C05 | N06 | sing | 1.32Å | 1.32Å | Aromatic |
| N10 | C01 | doub | 1.32Å | 1.33Å | Aromatic |
| N10 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| C01 | N27 | sing | 1.33Å | 1.34Å | Aromatic |
| C24 | C23 | sing | 1.54Å | 1.53Å | |
| C24 | C25 | sing | 1.54Å | 1.53Å | |
| N27 | C16 | doub | 1.33Å | 1.33Å | Aromatic |
| C11 | C15 | sing | 1.46Å | 1.45Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.54Å | 1.53Å | |
| C15 | C14 | doub | 1.34Å | 1.39Å | Aromatic |
| C25 | C22 | sing | 1.54Å | 1.53Å | |
| C16 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.46Å | |
| C12 | O13 | sing | 1.35Å | 1.36Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.53Å | |
| C26 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| C26 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | O13 | sing | 1.34Å | 1.32Å | Aromatic |
| C21 | N20 | doub | 1.31Å | 1.31Å | Aromatic |
| N17 | C18 | sing | 1.39Å | 1.46Å | |
| C18 | N19 | sing | 1.36Å | 1.34Å | Aromatic |
| N20 | N19 | sing | 1.40Å | 1.37Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| N02 | H17 | sing | 0.97Å | 1.00Å | |
| N17 | H18 | sing | 0.97Å | 1.00Å | |
| N19 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C04 | 118.6° | 118.4° |
| C09 | C08 | C07 | 118.8° | 119.2° |
| C09 | C08 | H7 | 120.6° | 120.5° |
| C08 | C09 | H8 | 120.7° | 120.7° |
| C09 | C04 | C03 | 120.2° | 120.4° |
| C09 | C04 | C05 | 119.3° | 119.2° |
| C04 | C09 | H8 | 120.7° | 120.8° |
| C08 | C07 | N06 | 121.1° | 120.7° |
| C08 | C07 | H6 | 119.4° | 119.6° |
| C07 | C08 | H7 | 120.6° | 120.4° |
| N02 | C03 | C04 | 110.6° | 109.4° |
| C03 | N02 | C01 | 119.7° | 120.0° |
| N02 | C03 | H3 | 109.2° | 109.5° |
| N02 | C03 | H4 | 109.2° | 109.4° |
| C03 | N02 | H17 | 106.9° | 120.1° |
| C03 | C04 | C05 | 120.5° | 120.4° |
| C04 | C03 | H3 | 109.2° | 109.5° |
| C04 | C03 | H4 | 109.2° | 109.5° |
| N02 | C01 | N10 | 118.4° | 119.0° |
| N02 | C01 | N27 | 118.3° | 119.0° |
| C01 | N02 | H17 | 106.9° | 120.0° |
| C04 | C05 | N06 | 120.6° | 120.8° |
| C04 | C05 | H5 | 119.7° | 119.6° |
| C07 | N06 | C05 | 121.7° | 121.8° |
| N06 | C07 | H6 | 119.4° | 119.6° |
| N06 | C05 | H5 | 119.7° | 119.6° |
| C01 | N10 | C11 | 120.3° | 120.3° |
| N10 | C01 | N27 | 123.3° | 122.1° |
| N10 | C11 | C15 | 137.3° | 135.1° |
| N10 | C11 | C12 | 118.3° | 119.5° |
| C01 | N27 | C16 | 120.0° | 121.3° |
| C23 | C24 | C25 | 90.1° | 87.1° |
| C24 | C23 | C22 | 89.9° | 87.1° |
| C24 | C23 | H10 | 114.1° | 113.6° |
| C24 | C23 | H11 | 114.1° | 113.7° |
| C23 | C24 | H12 | 114.1° | 113.7° |
| C23 | C24 | H13 | 114.1° | 113.6° |
| C24 | C25 | C22 | 89.9° | 87.0° |
| C25 | C24 | H12 | 114.0° | 113.5° |
| C25 | C24 | H13 | 114.1° | 113.6° |
| C24 | C25 | H14 | 114.1° | 113.7° |
| C24 | C25 | H15 | 114.1° | 113.6° |
| N27 | C16 | C12 | 118.5° | 118.8° |
| N27 | C16 | N17 | 122.3° | 120.6° |
| C15 | C11 | C12 | 104.3° | 105.5° |
| C11 | C15 | C14 | 107.6° | 106.3° |
| C11 | C15 | H2 | 126.2° | 126.9° |
| C11 | C12 | C16 | 119.6° | 118.1° |
| C11 | C12 | O13 | 108.9° | 107.5° |
| C23 | C22 | C25 | 89.9° | 87.2° |
| C23 | C22 | C21 | 120.5° | 113.6° |
| C23 | C22 | H9 | 109.0° | 113.6° |
| C22 | C23 | H10 | 114.1° | 113.6° |
| C22 | C23 | H11 | 114.1° | 113.6° |
| C15 | C14 | O13 | 107.6° | 110.0° |
| C15 | C14 | H1 | 126.2° | 125.0° |
| C14 | C15 | H2 | 126.2° | 126.9° |
| C25 | C22 | C21 | 117.7° | 113.6° |
| C25 | C22 | H9 | 109.0° | 113.6° |
| C22 | C25 | H14 | 114.1° | 113.6° |
| C22 | C25 | H15 | 114.1° | 113.7° |
| C12 | C16 | N17 | 119.2° | 120.6° |
| C16 | C12 | O13 | 131.5° | 134.4° |
| C16 | N17 | C18 | 125.1° | 120.0° |
| C16 | N17 | H18 | 117.4° | 120.0° |
| C12 | O13 | C14 | 111.5° | 110.8° |
| C22 | C21 | C26 | 127.3° | 125.8° |
| C22 | C21 | N20 | 125.3° | 125.8° |
| C21 | C22 | H9 | 109.1° | 112.9° |
| C21 | C26 | C18 | 107.4° | 107.9° |
| C26 | C21 | N20 | 107.5° | 108.4° |
| C21 | C26 | H16 | 126.3° | 126.1° |
| C26 | C18 | N17 | 128.8° | 126.3° |
| C26 | C18 | N19 | 107.0° | 107.5° |
| C18 | C26 | H16 | 126.3° | 126.1° |
| O13 | C14 | H1 | 126.2° | 125.0° |
| C21 | N20 | N19 | 110.2° | 108.4° |
| N17 | C18 | N19 | 124.2° | 126.3° |
| C18 | N17 | H18 | 117.5° | 120.0° |
| C18 | N19 | N20 | 108.0° | 107.8° |
| C18 | N19 | H19 | 126.0° | 126.1° |
| N20 | N19 | H19 | 126.0° | 126.0° |
| H3 | C03 | H4 | 109.5° | 109.5° |
| H10 | C23 | H11 | 109.4° | 112.9° |
| H12 | C24 | H13 | 109.5° | 112.9° |
| H14 | C25 | H15 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C04 | H8 | 180.0° | 179.9° |
| C09 | C08 | C07 | H7 | 180.0° | 179.7° |
| C08 | C09 | C04 | C03 | 179.8° | 180.0° |
| C08 | C09 | C04 | C05 | 0.1° | 0.2° |
| C09 | C08 | C07 | N06 | 0.1° | 0.3° |
| C09 | C08 | C07 | H6 | 179.9° | 180.0° |
| C04 | C09 | C08 | C07 | 0.0° | 0.0° |
| C09 | C04 | C03 | N02 | 150.9° | 90.3° |
| C09 | C04 | C03 | C05 | 179.7° | 179.7° |
| C09 | C04 | C05 | N06 | 0.1° | 0.2° |
| C09 | C04 | C03 | H3 | 89.0° | 29.7° |
| C09 | C04 | C03 | H4 | 30.7° | 149.8° |
| C09 | C04 | C05 | H5 | 179.9° | 179.8° |
| C04 | C09 | C08 | H7 | 180.0° | 179.8° |
| C08 | C07 | N06 | H6 | 180.0° | 179.7° |
| C08 | C07 | N06 | C05 | 0.1° | 0.3° |
| C07 | C08 | C09 | H8 | 180.0° | 179.9° |
| N02 | C03 | C04 | H3 | 120.2° | 120.0° |
| N02 | C03 | C04 | H4 | 120.2° | 120.0° |
| C03 | N02 | C01 | H17 | 121.4° | 180.0° |
| N02 | C03 | C04 | C05 | 29.4° | 90.0° |
| C03 | N02 | C01 | N10 | 174.2° | 0.1° |
| C03 | N02 | C01 | N27 | 6.4° | 180.0° |
| N02 | C03 | H3 | H4 | 119.5° | 120.0° |
| C04 | C03 | N02 | C01 | 92.6° | 180.0° |
| C03 | C04 | C05 | N06 | 179.8° | 180.0° |
| C04 | C03 | H3 | H4 | 119.5° | 120.1° |
| C03 | C04 | C05 | H5 | 0.2° | 0.1° |
| C03 | C04 | C09 | H8 | 0.2° | 0.0° |
| C04 | C03 | N02 | H17 | 28.9° | 0.0° |
| N02 | C01 | N10 | N27 | 179.4° | 179.9° |
| N02 | C01 | N10 | C11 | 179.7° | 180.0° |
| N02 | C01 | N27 | C16 | 179.7° | 180.0° |
| C01 | N02 | C03 | H3 | 27.6° | 60.0° |
| C01 | N02 | C03 | H4 | 147.3° | 60.0° |
| C04 | C05 | N06 | C07 | 0.0° | 0.0° |
| C04 | C05 | N06 | H5 | 180.0° | 179.9° |
| C05 | C04 | C03 | H3 | 90.7° | 150.0° |
| C05 | C04 | C03 | H4 | 149.6° | 30.0° |
| C05 | C04 | C09 | H8 | 179.9° | 179.7° |
| C07 | N06 | C05 | H5 | 180.0° | 179.9° |
| N06 | C07 | C08 | H7 | 179.9° | 180.0° |
| C05 | N06 | C07 | H6 | 179.9° | 180.0° |
| N10 | C01 | N27 | C16 | 0.3° | 0.2° |
| C01 | N10 | C11 | C15 | 179.9° | 180.0° |
| C01 | N10 | C11 | C12 | 0.2° | 0.0° |
| N10 | C01 | N02 | H17 | 64.4° | 179.8° |
| C11 | N10 | C01 | N27 | 0.3° | 0.2° |
| N10 | C11 | C15 | C12 | 179.9° | 179.9° |
| N10 | C11 | C15 | C14 | 179.9° | 180.0° |
| N10 | C11 | C12 | C16 | 0.1° | 0.2° |
| N10 | C11 | C12 | O13 | 179.9° | 179.9° |
| N10 | C11 | C15 | H2 | 0.1° | 0.0° |
| C01 | N27 | C16 | C12 | 0.2° | 0.1° |
| C01 | N27 | C16 | N17 | 180.0° | 179.9° |
| N27 | C01 | N02 | H17 | 115.1° | 0.0° |
| C23 | C24 | C25 | H12 | 116.6° | 114.6° |
| C23 | C24 | C25 | H13 | 116.6° | 114.6° |
| C24 | C23 | C22 | H10 | 116.6° | 114.5° |
| C24 | C23 | C22 | H11 | 116.6° | 114.6° |
| C23 | C24 | C25 | C22 | 3.0° | 25.4° |
| C24 | C23 | C22 | C21 | 125.6° | 140.0° |
| C24 | C23 | C22 | H9 | 107.2° | 89.2° |
| C24 | C23 | H10 | H11 | 129.3° | 131.3° |
| C23 | C24 | H12 | H13 | 129.2° | 131.3° |
| C23 | C24 | C25 | H14 | 119.5° | 89.1° |
| C23 | C24 | C25 | H15 | 113.6° | 140.0° |
| C24 | C25 | C22 | H14 | 116.5° | 114.6° |
| C24 | C25 | C22 | H15 | 116.5° | 114.6° |
| C24 | C25 | C22 | C21 | 127.9° | 140.0° |
| C24 | C25 | C22 | H9 | 107.2° | 89.2° |
| C25 | C24 | C23 | H10 | 113.6° | 139.9° |
| C25 | C24 | C23 | H11 | 119.5° | 89.2° |
| C25 | C24 | H12 | H13 | 129.2° | 131.2° |
| C24 | C25 | H14 | H15 | 129.3° | 131.3° |
| N27 | C16 | C12 | C11 | 0.1° | 0.3° |
| N27 | C16 | C12 | N17 | 179.8° | 179.9° |
| N27 | C16 | C12 | O13 | 179.9° | 180.0° |
| N27 | C16 | N17 | C18 | 0.5° | 0.1° |
| N27 | C16 | N17 | H18 | 179.6° | 180.0° |
| C11 | C15 | C14 | H2 | 180.0° | 180.0° |
| C15 | C11 | C12 | C16 | 180.0° | 179.8° |
| C15 | C11 | C12 | O13 | 0.0° | 0.0° |
| C11 | C15 | C14 | O13 | 0.0° | 0.0° |
| C11 | C15 | C14 | H1 | 180.0° | 180.0° |
| C12 | C11 | C15 | C14 | 0.0° | 0.0° |
| C11 | C12 | C16 | O13 | 180.0° | 179.7° |
| C11 | C12 | C16 | N17 | 179.9° | 179.7° |
| C11 | C12 | O13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C15 | H2 | 180.0° | 180.0° |
| C23 | C22 | C25 | C21 | 124.9° | 114.6° |
| C23 | C22 | C25 | H9 | 110.2° | 114.6° |
| C23 | C22 | C21 | H9 | 127.2° | 131.2° |
| C23 | C22 | C21 | C26 | 43.4° | 83.5° |
| C23 | C22 | C21 | N20 | 136.8° | 96.5° |
| C22 | C23 | H10 | H11 | 129.2° | 131.2° |
| C22 | C23 | C24 | H12 | 113.6° | 89.1° |
| C22 | C23 | C24 | H13 | 119.6° | 139.9° |
| C23 | C22 | C25 | H14 | 119.5° | 89.2° |
| C23 | C22 | C25 | H15 | 113.6° | 139.9° |
| C15 | C14 | O13 | C12 | 0.0° | 0.0° |
| C15 | C14 | O13 | H1 | 180.0° | 180.0° |
| C25 | C22 | C21 | H9 | 124.9° | 131.2° |
| C25 | C22 | C21 | C26 | 64.5° | 14.1° |
| C25 | C22 | C21 | N20 | 115.4° | 165.9° |
| C25 | C22 | C23 | H10 | 113.6° | 139.9° |
| C25 | C22 | C23 | H11 | 119.5° | 89.2° |
| C22 | C25 | C24 | H12 | 113.6° | 89.2° |
| C22 | C25 | C24 | H13 | 119.6° | 140.0° |
| C22 | C25 | H14 | H15 | 129.3° | 131.3° |
| C16 | C12 | O13 | C14 | 180.0° | 179.7° |
| C12 | C16 | N17 | C18 | 179.8° | 180.0° |
| C12 | C16 | N17 | H18 | 0.2° | 0.1° |
| N17 | C16 | C12 | O13 | 0.1° | 0.1° |
| C16 | N17 | C18 | C26 | 13.2° | 0.2° |
| C16 | N17 | C18 | H18 | 180.0° | 179.9° |
| C16 | N17 | C18 | N19 | 167.2° | 180.0° |
| C12 | O13 | C14 | H1 | 180.0° | 180.0° |
| C22 | C21 | C26 | N20 | 179.9° | 180.0° |
| C22 | C21 | C26 | C18 | 180.0° | 180.0° |
| C22 | C21 | N20 | N19 | 179.9° | 180.0° |
| C21 | C22 | C23 | H10 | 9.0° | 105.5° |
| C21 | C22 | C23 | H11 | 117.9° | 25.3° |
| C21 | C22 | C25 | H14 | 115.6° | 25.4° |
| C21 | C22 | C25 | H15 | 11.3° | 105.5° |
| C22 | C21 | C26 | H16 | 0.1° | 0.1° |
| C21 | C26 | C18 | H16 | 180.0° | 179.9° |
| C21 | C26 | C18 | N17 | 179.8° | 179.8° |
| C21 | C26 | C18 | N19 | 0.1° | 0.0° |
| C26 | C21 | N20 | N19 | 0.2° | 0.0° |
| C26 | C21 | C22 | H9 | 170.6° | 145.3° |
| C18 | C26 | C21 | N20 | 0.2° | 0.0° |
| C26 | C18 | N17 | N19 | 179.6° | 179.8° |
| C26 | C18 | N19 | N20 | 0.0° | 0.0° |
| C26 | C18 | N17 | H18 | 166.8° | 179.7° |
| C26 | C18 | N19 | H19 | 180.0° | 180.0° |
| O13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C21 | N20 | N19 | C18 | 0.1° | 0.0° |
| N20 | C21 | C22 | H9 | 9.6° | 34.7° |
| N20 | C21 | C26 | H16 | 179.8° | 180.0° |
| C21 | N20 | N19 | H19 | 179.9° | 180.0° |
| N17 | C18 | N19 | N20 | 179.7° | 179.8° |
| N17 | C18 | C26 | H16 | 0.2° | 0.2° |
| N17 | C18 | N19 | H19 | 0.3° | 0.2° |
| C18 | N19 | N20 | H19 | 180.0° | 180.0° |
| N19 | C18 | C26 | H16 | 179.9° | 180.0° |
| N19 | C18 | N17 | H18 | 12.8° | 0.0° |
| H1 | C14 | C15 | H2 | 0.0° | 0.0° |
| H3 | C03 | N02 | H17 | 149.0° | 120.0° |
| H4 | C03 | N02 | H17 | 91.3° | 120.0° |
| H6 | C07 | C08 | H7 | 0.1° | 0.3° |
| H7 | C08 | C09 | H8 | 0.0° | 0.3° |
| H9 | C22 | C23 | H10 | 136.2° | 25.3° |
| H9 | C22 | C23 | H11 | 9.4° | 156.1° |
| H9 | C22 | C25 | H14 | 9.3° | 156.2° |
| H9 | C22 | C25 | H15 | 136.3° | 25.4° |
| H10 | C23 | C24 | H12 | 129.8° | 25.4° |
| H10 | C23 | C24 | H13 | 3.0° | 105.5° |
| H11 | C23 | C24 | H12 | 2.9° | 156.3° |
| H11 | C23 | C24 | H13 | 123.9° | 25.4° |
| H12 | C24 | C25 | H14 | 2.9° | 156.3° |
| H12 | C24 | C25 | H15 | 129.8° | 25.4° |
| H13 | C24 | C25 | H14 | 123.9° | 25.5° |
| H13 | C24 | C25 | H15 | 3.0° | 105.4° |
