A1EBW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C17 | C15 | sing | 1.53Å | 1.53Å | |
| N02 | C01 | sing | 1.47Å | 1.46Å | |
| N02 | C03 | sing | 1.47Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C03 | C04 | sing | 1.55Å | 1.25Å | |
| C03 | C19 | sing | 1.54Å | 1.65Å | |
| C14 | N13 | sing | 1.46Å | 1.47Å | |
| C04 | C05 | sing | 1.55Å | 1.60Å | |
| C19 | N06 | sing | 1.47Å | 1.31Å | |
| N13 | C12 | sing | 1.39Å | 1.46Å | |
| C18 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | N06 | sing | 1.48Å | 1.54Å | |
| N06 | C07 | sing | 1.39Å | 1.45Å | |
| C12 | N11 | sing | 1.33Å | 1.32Å | Aromatic |
| C07 | N08 | doub | 1.33Å | 1.33Å | Aromatic |
| N11 | C09 | doub | 1.32Å | 1.33Å | Aromatic |
| N08 | C09 | sing | 1.33Å | 1.33Å | Aromatic |
| C09 | N10 | sing | 1.38Å | 1.44Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| N02 | H19 | sing | 1.01Å | 1.00Å | |
| N10 | H21 | sing | 0.97Å | 1.00Å | |
| N10 | H22 | sing | 0.97Å | 1.00Å | |
| N13 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 60.0° | 60.0° |
| C16 | C17 | C15 | 60.1° | 60.0° |
| C16 | C17 | H2 | 120.0° | 117.5° |
| C16 | C17 | H3 | 120.0° | 117.5° |
| C17 | C16 | H14 | 120.0° | 117.5° |
| C17 | C16 | H15 | 120.0° | 117.5° |
| C16 | C15 | C17 | 60.0° | 60.1° |
| C16 | C15 | C14 | 113.6° | 117.5° |
| C16 | C15 | H1 | 117.6° | 117.5° |
| C15 | C16 | H14 | 120.0° | 117.5° |
| C15 | C16 | H15 | 120.0° | 117.5° |
| C17 | C15 | C14 | 117.9° | 117.5° |
| C17 | C15 | H1 | 117.6° | 117.5° |
| C15 | C17 | H2 | 120.0° | 117.5° |
| C15 | C17 | H3 | 120.0° | 117.5° |
| C01 | N02 | C03 | 108.0° | 111.0° |
| N02 | C01 | H4 | 109.5° | 109.5° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| N02 | C01 | H6 | 109.5° | 109.4° |
| C01 | N02 | H19 | 109.9° | 111.0° |
| N02 | C03 | C04 | 110.7° | 110.7° |
| N02 | C03 | C19 | 107.4° | 110.7° |
| N02 | C03 | H7 | 110.6° | 110.8° |
| C03 | N02 | H19 | 109.8° | 111.0° |
| C15 | C14 | N13 | 113.3° | 109.5° |
| C14 | C15 | H1 | 117.4° | 115.5° |
| C15 | C14 | H12 | 108.5° | 109.5° |
| C15 | C14 | H13 | 108.5° | 109.4° |
| C04 | C03 | C19 | 103.5° | 103.0° |
| C03 | C04 | C05 | 102.2° | 101.6° |
| C04 | C03 | H7 | 115.3° | 110.7° |
| C03 | C04 | H8 | 111.2° | 111.0° |
| C03 | C04 | H9 | 111.3° | 111.0° |
| C03 | C19 | N06 | 107.0° | 107.2° |
| C19 | C03 | H7 | 108.9° | 110.7° |
| C03 | C19 | H17 | 110.1° | 109.9° |
| C03 | C19 | H18 | 110.1° | 109.9° |
| C14 | N13 | C12 | 118.1° | 120.0° |
| N13 | C14 | H12 | 108.5° | 109.5° |
| N13 | C14 | H13 | 108.5° | 109.5° |
| C14 | N13 | H23 | 107.3° | 120.0° |
| C04 | C05 | N06 | 104.4° | 104.7° |
| C05 | C04 | H8 | 111.3° | 111.0° |
| C05 | C04 | H9 | 111.2° | 111.0° |
| C04 | C05 | H10 | 110.7° | 110.4° |
| C04 | C05 | H11 | 110.7° | 110.4° |
| C19 | N06 | C05 | 104.5° | 108.6° |
| C19 | N06 | C07 | 117.6° | 111.0° |
| N06 | C19 | H17 | 110.1° | 109.9° |
| N06 | C19 | H18 | 110.1° | 109.9° |
| N13 | C12 | C18 | 118.0° | 120.5° |
| N13 | C12 | N11 | 124.1° | 120.4° |
| C12 | N13 | H23 | 107.3° | 120.0° |
| C12 | C18 | C07 | 118.8° | 118.4° |
| C18 | C12 | N11 | 117.9° | 119.1° |
| C12 | C18 | H16 | 120.6° | 120.8° |
| C18 | C07 | N06 | 113.2° | 120.4° |
| C18 | C07 | N08 | 121.4° | 119.2° |
| C07 | C18 | H16 | 120.6° | 120.8° |
| C05 | N06 | C07 | 126.2° | 110.9° |
| N06 | C05 | H10 | 110.7° | 110.4° |
| N06 | C05 | H11 | 110.7° | 110.4° |
| N06 | C07 | N08 | 125.4° | 120.4° |
| C12 | N11 | C09 | 122.2° | 120.8° |
| C07 | N08 | C09 | 118.4° | 120.8° |
| N11 | C09 | N08 | 121.3° | 121.7° |
| N11 | C09 | N10 | 115.0° | 119.2° |
| N08 | C09 | N10 | 123.7° | 119.2° |
| C09 | N10 | H21 | 109.5° | 120.0° |
| C09 | N10 | H22 | 109.5° | 120.0° |
| H2 | C17 | H3 | 109.5° | 115.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.4° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 110.9° |
| H10 | C05 | H11 | 109.5° | 110.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 115.6° |
| H17 | C19 | H18 | 109.5° | 110.0° |
| H21 | N10 | H22 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H14 | 109.5° | 107.4° |
| C17 | C16 | C15 | H15 | 109.5° | 107.5° |
| C16 | C17 | C15 | H2 | 109.5° | 107.5° |
| C16 | C17 | C15 | H3 | 109.5° | 107.5° |
| C17 | C16 | C15 | C14 | 109.8° | 107.5° |
| C17 | C16 | C15 | H1 | 107.6° | 107.5° |
| C16 | C17 | H2 | H3 | 144.7° | 145.7° |
| C17 | C16 | H14 | H15 | 144.8° | 145.6° |
| C16 | C15 | C14 | H1 | 142.7° | 145.6° |
| C16 | C15 | C14 | N13 | 112.3° | 116.2° |
| C16 | C15 | C14 | H12 | 8.3° | 123.8° |
| C16 | C15 | C14 | H13 | 127.1° | 3.8° |
| C15 | C16 | H14 | H15 | 144.7° | 145.8° |
| C17 | C15 | C14 | H1 | 150.0° | 145.7° |
| C17 | C15 | C14 | N13 | 45.1° | 175.1° |
| C15 | C17 | H2 | H3 | 144.7° | 145.7° |
| C17 | C15 | C14 | H12 | 75.5° | 55.1° |
| C17 | C15 | C14 | H13 | 165.6° | 64.9° |
| C01 | N02 | C03 | H19 | 119.8° | 123.9° |
| C01 | N02 | C03 | C04 | 19.3° | 86.5° |
| C01 | N02 | C03 | C19 | 93.0° | 159.9° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H6 | 120.0° | 120.0° |
| N02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | N02 | C03 | H7 | 148.4° | 36.7° |
| N02 | C03 | C04 | C19 | 114.7° | 118.4° |
| N02 | C03 | C04 | H7 | 126.5° | 123.2° |
| N02 | C03 | C19 | H7 | 119.8° | 123.2° |
| N02 | C03 | C04 | C05 | 155.6° | 154.0° |
| N02 | C03 | C19 | N06 | 157.9° | 140.6° |
| C03 | N02 | C01 | H4 | 180.0° | 180.0° |
| C03 | N02 | C01 | H5 | 60.0° | 60.0° |
| C03 | N02 | C01 | H6 | 60.0° | 60.0° |
| N02 | C03 | C04 | H8 | 36.8° | 36.0° |
| N02 | C03 | C04 | H9 | 85.5° | 87.9° |
| N02 | C03 | C19 | H17 | 82.5° | 99.9° |
| N02 | C03 | C19 | H18 | 38.3° | 21.2° |
| C15 | C14 | N13 | H12 | 120.6° | 120.0° |
| C15 | C14 | N13 | H13 | 120.6° | 120.0° |
| C15 | C14 | N13 | C12 | 118.0° | 180.0° |
| C14 | C15 | C17 | H2 | 148.0° | 0.0° |
| C14 | C15 | C17 | H3 | 7.0° | 145.0° |
| C15 | C14 | H12 | H13 | 118.2° | 119.9° |
| C14 | C15 | C16 | H14 | 0.3° | 145.0° |
| C14 | C15 | C16 | H15 | 140.8° | 0.1° |
| C15 | C14 | N13 | H23 | 120.7° | 0.0° |
| C04 | C03 | C19 | H7 | 123.1° | 118.4° |
| C03 | C04 | C05 | H8 | 118.8° | 118.1° |
| C03 | C04 | C05 | H9 | 118.9° | 118.1° |
| C04 | C03 | C19 | N06 | 40.8° | 22.3° |
| C03 | C04 | C05 | N06 | 33.3° | 37.1° |
| C03 | C04 | H8 | H9 | 123.4° | 123.9° |
| C03 | C04 | C05 | H10 | 152.5° | 155.9° |
| C03 | C04 | C05 | H11 | 85.8° | 81.7° |
| C04 | C03 | C19 | H17 | 160.4° | 141.7° |
| C04 | C03 | C19 | H18 | 78.9° | 97.1° |
| C04 | C03 | N02 | H19 | 100.4° | 149.6° |
| C19 | C03 | C04 | C05 | 40.9° | 35.7° |
| C03 | C19 | N06 | H17 | 119.6° | 119.4° |
| C03 | C19 | N06 | H18 | 119.6° | 119.4° |
| C03 | C19 | N06 | C05 | 16.1° | 1.0° |
| C03 | C19 | N06 | C07 | 129.4° | 123.2° |
| C19 | C03 | C04 | H8 | 77.9° | 82.4° |
| C19 | C03 | C04 | H9 | 159.8° | 153.7° |
| C03 | C19 | H17 | H18 | 121.1° | 121.1° |
| C19 | C03 | N02 | H19 | 147.3° | 36.0° |
| C14 | N13 | C12 | H23 | 121.2° | 179.9° |
| C14 | N13 | C12 | C18 | 49.8° | 0.0° |
| C14 | N13 | C12 | N11 | 129.6° | 180.0° |
| N13 | C14 | C15 | H1 | 104.9° | 29.4° |
| N13 | C14 | H12 | H13 | 118.2° | 120.1° |
| C04 | C05 | N06 | C19 | 6.4° | 24.1° |
| C04 | C05 | N06 | H10 | 119.2° | 118.8° |
| C04 | C05 | N06 | H11 | 119.2° | 118.8° |
| C04 | C05 | N06 | C07 | 147.9° | 146.3° |
| C05 | C04 | C03 | H7 | 77.9° | 82.7° |
| C05 | C04 | H8 | H9 | 123.4° | 123.8° |
| C04 | C05 | H10 | H11 | 122.4° | 122.3° |
| C19 | N06 | C07 | C18 | 38.4° | 179.0° |
| C19 | N06 | C05 | C07 | 141.5° | 122.2° |
| C19 | N06 | C07 | N08 | 139.7° | 0.7° |
| N06 | C19 | C03 | H7 | 82.3° | 96.1° |
| C19 | N06 | C05 | H10 | 125.6° | 142.9° |
| C19 | N06 | C05 | H11 | 112.8° | 94.7° |
| N06 | C19 | H17 | H18 | 121.1° | 121.2° |
| N13 | C12 | C18 | N11 | 179.5° | 179.9° |
| N13 | C12 | C18 | C07 | 179.1° | 180.0° |
| N13 | C12 | N11 | C09 | 179.3° | 180.0° |
| C12 | N13 | C14 | H12 | 2.6° | 60.0° |
| C12 | N13 | C14 | H13 | 121.4° | 60.0° |
| N13 | C12 | C18 | H16 | 0.9° | 0.1° |
| C12 | C18 | C07 | H16 | 180.0° | 179.9° |
| C12 | C18 | C07 | N06 | 179.1° | 179.7° |
| C12 | C18 | C07 | N08 | 0.9° | 0.0° |
| C18 | C12 | N11 | C09 | 0.2° | 0.1° |
| C18 | C12 | N13 | H23 | 171.1° | 180.0° |
| C18 | C07 | N06 | C05 | 98.8° | 60.2° |
| C18 | C07 | N06 | N08 | 178.1° | 179.7° |
| C07 | C18 | C12 | N11 | 0.4° | 0.0° |
| C18 | C07 | N08 | C09 | 1.2° | 0.1° |
| C05 | N06 | C07 | N08 | 83.1° | 120.1° |
| N06 | C05 | C04 | H8 | 85.5° | 81.0° |
| N06 | C05 | C04 | H9 | 152.2° | 155.2° |
| N06 | C05 | H10 | H11 | 122.4° | 122.4° |
| C05 | N06 | C19 | H17 | 135.7° | 118.4° |
| C05 | N06 | C19 | H18 | 103.5° | 120.4° |
| N06 | C07 | N08 | C09 | 179.2° | 179.7° |
| C07 | N06 | C05 | H10 | 92.9° | 94.9° |
| C07 | N06 | C05 | H11 | 28.8° | 27.6° |
| N06 | C07 | C18 | H16 | 0.9° | 0.2° |
| C07 | N06 | C19 | H17 | 9.7° | 3.8° |
| C07 | N06 | C19 | H18 | 111.0° | 117.4° |
| C12 | N11 | C09 | N08 | 0.5° | 0.1° |
| C12 | N11 | C09 | N10 | 179.5° | 180.0° |
| N11 | C12 | C18 | H16 | 179.6° | 180.0° |
| N11 | C12 | N13 | H23 | 8.4° | 0.1° |
| C07 | N08 | C09 | N11 | 1.0° | 0.1° |
| C07 | N08 | C09 | N10 | 179.9° | 180.0° |
| N08 | C07 | C18 | H16 | 179.1° | 179.9° |
| N11 | C09 | N08 | N10 | 178.9° | 179.9° |
| N11 | C09 | N10 | H21 | 0.0° | 179.9° |
| N11 | C09 | N10 | H22 | 120.0° | 0.0° |
| N08 | C09 | N10 | H21 | 178.9° | 0.0° |
| N08 | C09 | N10 | H22 | 58.9° | 179.9° |
| C09 | N10 | H21 | H22 | 120.0° | 179.9° |
| H1 | C15 | C17 | H2 | 1.9° | 145.0° |
| H1 | C15 | C17 | H3 | 143.0° | 0.0° |
| H1 | C15 | C14 | H12 | 134.5° | 90.6° |
| H1 | C15 | C14 | H13 | 15.6° | 149.4° |
| H1 | C15 | C16 | H14 | 142.9° | 0.1° |
| H1 | C15 | C16 | H15 | 1.9° | 145.0° |
| H2 | C17 | C16 | H14 | 141.0° | 145.0° |
| H2 | C17 | C16 | H15 | 0.0° | 0.1° |
| H3 | C17 | C16 | H14 | 0.0° | 0.0° |
| H3 | C17 | C16 | H15 | 141.0° | 145.0° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H4 | C01 | N02 | H19 | 60.3° | 56.1° |
| H5 | C01 | N02 | H19 | 59.7° | 63.9° |
| H6 | C01 | N02 | H19 | 179.8° | 176.1° |
| H7 | C03 | C04 | H8 | 163.3° | 159.2° |
| H7 | C03 | C04 | H9 | 41.0° | 35.3° |
| H7 | C03 | C19 | H17 | 37.3° | 23.3° |
| H7 | C03 | C19 | H18 | 158.0° | 144.5° |
| H7 | C03 | N02 | H19 | 28.6° | 87.2° |
| H8 | C04 | C05 | H10 | 33.7° | 37.8° |
| H8 | C04 | C05 | H11 | 155.4° | 160.2° |
| H9 | C04 | C05 | H10 | 88.6° | 86.0° |
| H9 | C04 | C05 | H11 | 33.0° | 36.4° |
| H12 | C14 | N13 | H23 | 118.7° | 120.0° |
| H13 | C14 | N13 | H23 | 0.2° | 120.0° |
