A1ESE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.36Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.51Å | 1.51Å | |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C4 | C13 | sing | 1.53Å | 1.51Å | |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.8° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.9° | 109.4° |
| C1 | C2 | H5 | 108.9° | 109.5° |
| C2 | C3 | N1 | 115.0° | 109.5° |
| C3 | C2 | H4 | 108.9° | 109.5° |
| C3 | C2 | H5 | 108.9° | 109.5° |
| C2 | C3 | H6 | 108.1° | 109.5° |
| C2 | C3 | H7 | 108.1° | 109.6° |
| C3 | N1 | C4 | 114.0° | 111.0° |
| C3 | N1 | C14 | 114.4° | 111.0° |
| N1 | C3 | H6 | 108.1° | 109.4° |
| N1 | C3 | H7 | 108.1° | 109.5° |
| N1 | C4 | C5 | 113.6° | 109.7° |
| C4 | N1 | C14 | 113.8° | 111.0° |
| N1 | C4 | C13 | 111.6° | 109.7° |
| N1 | C4 | H8 | 107.1° | 109.7° |
| C4 | C5 | C6 | 109.9° | 108.4° |
| C5 | C4 | C13 | 110.8° | 108.4° |
| C5 | C4 | H8 | 106.5° | 109.7° |
| C4 | C5 | H10 | 109.4° | 109.7° |
| C4 | C5 | H9 | 109.4° | 109.6° |
| C5 | C6 | C7 | 111.4° | 110.6° |
| C6 | C5 | H10 | 109.4° | 109.7° |
| C6 | C5 | H9 | 109.4° | 109.7° |
| C5 | C6 | H11 | 109.0° | 109.3° |
| C5 | C6 | H12 | 109.0° | 109.3° |
| C6 | C7 | C8 | 120.8° | 122.5° |
| C6 | C7 | C12 | 119.8° | 117.8° |
| C7 | C6 | H11 | 109.0° | 109.2° |
| C7 | C6 | H12 | 109.0° | 109.3° |
| C7 | C8 | C9 | 119.0° | 119.6° |
| C7 | C8 | C13 | 122.3° | 122.6° |
| C8 | C7 | C12 | 119.4° | 119.7° |
| C8 | C9 | O1 | 118.5° | 119.8° |
| C8 | C9 | C10 | 121.2° | 120.5° |
| C9 | C8 | C13 | 118.7° | 117.8° |
| O1 | C9 | C10 | 120.3° | 119.8° |
| C9 | O1 | H13 | 109.5° | 114.0° |
| C9 | C10 | C11 | 119.1° | 119.7° |
| C9 | C10 | H14 | 120.4° | 120.2° |
| C10 | C11 | C12 | 120.7° | 119.8° |
| C11 | C10 | H14 | 120.5° | 120.1° |
| C10 | C11 | H15 | 119.7° | 120.1° |
| C11 | C12 | C7 | 120.4° | 120.7° |
| C12 | C11 | H15 | 119.6° | 120.1° |
| C11 | C12 | H16 | 119.8° | 119.7° |
| C8 | C13 | C4 | 114.5° | 110.6° |
| C8 | C13 | H17 | 108.2° | 109.3° |
| C8 | C13 | H18 | 108.2° | 109.2° |
| N1 | C14 | C15 | 114.6° | 109.5° |
| N1 | C14 | H19 | 108.2° | 109.4° |
| N1 | C14 | H20 | 108.2° | 109.4° |
| C14 | C15 | C16 | 110.8° | 109.5° |
| C15 | C14 | H19 | 108.2° | 109.5° |
| C15 | C14 | H20 | 108.2° | 109.5° |
| C14 | C15 | H21 | 109.1° | 109.4° |
| C14 | C15 | H22 | 109.1° | 109.5° |
| C16 | C15 | H21 | 109.2° | 109.5° |
| C16 | C15 | H22 | 109.2° | 109.5° |
| C15 | C16 | H23 | 109.5° | 109.5° |
| C15 | C16 | H24 | 109.5° | 109.5° |
| C15 | C16 | H25 | 109.4° | 109.5° |
| C4 | C13 | H17 | 108.2° | 109.3° |
| C4 | C13 | H18 | 108.2° | 109.2° |
| C13 | C4 | H8 | 106.6° | 109.7° |
| C7 | C12 | H16 | 119.8° | 119.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.3° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H21 | C15 | H22 | 109.5° | 109.5° |
| H23 | C16 | H24 | 109.5° | 109.4° |
| H23 | C16 | H25 | 109.5° | 109.4° |
| H24 | C16 | H25 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.7° |
| H11 | C6 | H12 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.4° | 119.9° |
| C1 | C2 | C3 | H5 | 120.3° | 120.0° |
| C1 | C2 | C3 | N1 | 114.2° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.9° | 120.0° |
| C1 | C2 | C3 | H6 | 125.0° | 60.1° |
| C1 | C2 | C3 | H7 | 6.6° | 60.0° |
| C2 | C3 | N1 | H6 | 120.8° | 119.9° |
| C2 | C3 | N1 | H7 | 120.8° | 120.1° |
| C2 | C3 | N1 | C4 | 110.7° | 170.0° |
| C2 | C3 | N1 | C14 | 22.6° | 66.1° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 118.9° | 120.1° |
| C2 | C3 | H6 | H7 | 117.5° | 120.1° |
| C3 | N1 | C4 | C14 | 133.6° | 124.0° |
| C3 | N1 | C4 | C5 | 102.3° | 49.1° |
| C3 | N1 | C14 | C15 | 177.7° | 165.6° |
| C3 | N1 | C4 | C13 | 23.9° | 69.8° |
| C3 | N1 | C14 | H19 | 57.0° | 45.5° |
| C3 | N1 | C14 | H20 | 61.6° | 74.4° |
| N1 | C3 | C2 | H4 | 6.2° | 60.1° |
| N1 | C3 | C2 | H5 | 125.5° | 60.0° |
| N1 | C3 | H6 | H7 | 117.5° | 120.0° |
| C3 | N1 | C4 | H8 | 140.3° | 169.7° |
| N1 | C4 | C5 | C13 | 126.6° | 119.7° |
| N1 | C4 | C5 | H8 | 117.7° | 120.6° |
| N1 | C4 | C5 | C6 | 171.1° | 170.5° |
| N1 | C4 | C13 | C8 | 164.9° | 170.8° |
| C4 | N1 | C14 | C15 | 48.9° | 70.4° |
| N1 | C4 | C13 | H8 | 116.7° | 120.6° |
| N1 | C4 | C13 | H17 | 44.1° | 68.8° |
| N1 | C4 | C13 | H18 | 74.4° | 50.6° |
| C4 | N1 | C14 | H19 | 169.6° | 169.5° |
| C4 | N1 | C14 | H20 | 71.9° | 49.6° |
| C4 | N1 | C3 | H6 | 10.1° | 50.1° |
| C4 | N1 | C3 | H7 | 128.5° | 69.9° |
| N1 | C4 | C5 | H10 | 68.8° | 69.8° |
| N1 | C4 | C5 | H9 | 51.1° | 50.7° |
| C4 | C5 | C6 | H10 | 120.1° | 119.8° |
| C4 | C5 | C6 | H9 | 120.0° | 119.7° |
| C4 | C5 | C6 | C7 | 54.9° | 51.1° |
| C5 | C4 | C13 | C8 | 37.2° | 51.0° |
| C5 | C4 | N1 | C14 | 124.1° | 74.8° |
| C5 | C4 | C13 | H8 | 115.6° | 119.7° |
| C5 | C4 | C13 | H17 | 83.6° | 171.4° |
| C5 | C4 | C13 | H18 | 157.9° | 69.2° |
| C4 | C5 | H10 | H9 | 119.8° | 120.5° |
| C4 | C5 | C6 | H11 | 175.2° | 171.3° |
| C4 | C5 | C6 | H12 | 65.4° | 69.2° |
| C5 | C6 | C7 | H11 | 120.3° | 120.3° |
| C5 | C6 | C7 | H12 | 120.3° | 120.3° |
| C5 | C6 | C7 | C8 | 24.4° | 17.8° |
| C6 | C5 | C4 | C13 | 62.3° | 69.8° |
| C5 | C6 | C7 | C12 | 154.6° | 162.3° |
| C6 | C5 | C4 | H8 | 53.4° | 49.9° |
| C6 | C5 | H10 | H9 | 119.8° | 120.5° |
| C5 | C6 | H11 | H12 | 119.1° | 119.5° |
| C6 | C7 | C8 | C12 | 179.0° | 179.9° |
| C6 | C7 | C8 | C9 | 179.5° | 179.8° |
| C6 | C7 | C12 | C11 | 179.7° | 179.8° |
| C6 | C7 | C8 | C13 | 0.2° | 0.7° |
| C6 | C7 | C12 | H16 | 0.3° | 0.3° |
| C7 | C6 | C5 | H10 | 65.2° | 68.6° |
| C7 | C6 | C5 | H9 | 174.9° | 170.8° |
| C7 | C6 | H11 | H12 | 119.1° | 119.4° |
| C7 | C8 | C9 | C13 | 179.7° | 179.5° |
| C7 | C8 | C9 | O1 | 179.5° | 179.8° |
| C7 | C8 | C9 | C10 | 0.2° | 0.2° |
| C8 | C7 | C12 | C11 | 0.7° | 0.2° |
| C7 | C8 | C13 | C4 | 6.6° | 17.7° |
| C8 | C7 | C12 | H16 | 179.2° | 179.8° |
| C7 | C8 | C13 | H17 | 114.1° | 138.1° |
| C7 | C8 | C13 | H18 | 127.3° | 102.4° |
| C8 | C7 | C6 | H11 | 144.7° | 138.0° |
| C8 | C7 | C6 | H12 | 95.9° | 102.6° |
| C8 | C9 | O1 | C10 | 179.7° | 179.5° |
| C8 | C9 | C10 | C11 | 0.0° | 0.5° |
| C9 | C8 | C13 | C4 | 173.7° | 162.8° |
| C9 | C8 | C7 | C12 | 0.6° | 0.1° |
| C8 | C9 | C10 | H14 | 180.0° | 179.8° |
| C9 | C8 | C13 | H17 | 65.6° | 42.5° |
| C9 | C8 | C13 | H18 | 52.9° | 77.0° |
| C8 | C9 | O1 | H13 | 180.0° | 90.0° |
| O1 | C9 | C10 | C11 | 179.7° | 180.0° |
| O1 | C9 | C8 | C13 | 0.8° | 0.8° |
| O1 | C9 | C10 | H14 | 0.3° | 0.2° |
| C9 | C10 | C11 | H14 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.1° | 0.4° |
| C10 | C9 | C8 | C13 | 179.5° | 179.7° |
| C9 | C10 | C11 | H15 | 179.8° | 179.7° |
| C10 | C9 | O1 | H13 | 0.3° | 90.5° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.5° | 0.1° |
| C10 | C11 | C12 | H16 | 179.5° | 180.0° |
| C11 | C12 | C7 | H16 | 180.0° | 179.9° |
| C12 | C11 | C10 | H14 | 179.8° | 179.9° |
| C8 | C13 | C4 | H17 | 120.7° | 120.3° |
| C8 | C13 | C4 | H18 | 120.7° | 120.2° |
| C13 | C8 | C7 | C12 | 179.1° | 179.4° |
| C8 | C13 | H17 | H18 | 117.7° | 119.5° |
| C8 | C13 | C4 | H8 | 78.4° | 68.6° |
| N1 | C14 | C15 | H19 | 120.7° | 120.0° |
| N1 | C14 | C15 | H20 | 120.8° | 120.0° |
| N1 | C14 | C15 | C16 | 177.4° | 174.8° |
| C14 | N1 | C4 | C13 | 109.7° | 166.2° |
| N1 | C14 | H19 | H20 | 117.7° | 119.9° |
| N1 | C14 | C15 | H21 | 62.4° | 54.8° |
| N1 | C14 | C15 | H22 | 57.2° | 65.1° |
| C14 | N1 | C3 | H6 | 143.4° | 174.0° |
| C14 | N1 | C3 | H7 | 98.2° | 54.0° |
| C14 | N1 | C4 | H8 | 6.7° | 45.7° |
| C14 | C15 | C16 | H21 | 120.2° | 120.0° |
| C14 | C15 | C16 | H22 | 120.2° | 120.0° |
| C15 | C14 | H19 | H20 | 117.7° | 120.0° |
| C14 | C15 | H21 | H22 | 119.4° | 120.0° |
| C14 | C15 | C16 | H23 | 180.0° | 180.0° |
| C14 | C15 | C16 | H24 | 60.0° | 60.0° |
| C14 | C15 | C16 | H25 | 60.0° | 60.0° |
| C16 | C15 | C14 | H19 | 56.6° | 54.8° |
| C16 | C15 | C14 | H20 | 61.9° | 65.2° |
| C16 | C15 | H21 | H22 | 119.4° | 120.0° |
| C15 | C16 | H23 | H24 | 120.0° | 120.0° |
| C15 | C16 | H23 | H25 | 120.0° | 120.0° |
| C15 | C16 | H24 | H25 | 120.0° | 120.0° |
| C4 | C13 | H17 | H18 | 117.7° | 119.4° |
| C13 | C4 | C5 | H10 | 57.8° | 49.9° |
| C13 | C4 | C5 | H9 | 177.7° | 170.5° |
| C7 | C12 | C11 | H15 | 179.4° | 180.0° |
| C12 | C7 | C6 | H11 | 34.3° | 42.0° |
| C12 | C7 | C6 | H12 | 85.1° | 77.3° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.6° | 60.0° |
| H1 | C1 | C2 | H5 | 59.6° | 180.0° |
| H2 | C1 | C2 | H4 | 60.4° | 180.0° |
| H2 | C1 | C2 | H5 | 179.6° | 60.0° |
| H3 | C1 | C2 | H4 | 179.6° | 60.0° |
| H3 | C1 | C2 | H5 | 60.4° | 60.0° |
| H14 | C10 | C11 | H15 | 0.2° | 0.1° |
| H15 | C11 | C12 | H16 | 0.6° | 0.0° |
| H17 | C13 | C4 | H8 | 160.8° | 51.7° |
| H18 | C13 | C4 | H8 | 42.3° | 171.1° |
| H19 | C14 | C15 | H21 | 176.9° | 65.2° |
| H19 | C14 | C15 | H22 | 63.6° | 174.8° |
| H20 | C14 | C15 | H21 | 58.4° | 174.8° |
| H20 | C14 | C15 | H22 | 177.9° | 54.9° |
| H21 | C15 | C16 | H23 | 59.8° | 60.0° |
| H21 | C15 | C16 | H24 | 179.8° | 180.0° |
| H21 | C15 | C16 | H25 | 60.2° | 60.0° |
| H22 | C15 | C16 | H23 | 59.8° | 60.0° |
| H22 | C15 | C16 | H24 | 60.2° | 60.0° |
| H22 | C15 | C16 | H25 | 179.8° | 180.0° |
| H23 | C16 | H24 | H25 | 120.0° | 119.9° |
| H4 | C2 | C3 | H6 | 114.7° | 180.0° |
| H4 | C2 | C3 | H7 | 127.0° | 59.9° |
| H5 | C2 | C3 | H6 | 4.6° | 59.9° |
| H5 | C2 | C3 | H7 | 113.7° | 180.0° |
| H8 | C4 | C5 | H10 | 173.5° | 169.6° |
| H8 | C4 | C5 | H9 | 66.7° | 69.8° |
| H10 | C5 | C6 | H11 | 55.1° | 51.6° |
| H10 | C5 | C6 | H12 | 174.5° | 171.0° |
| H9 | C5 | C6 | H11 | 64.8° | 69.0° |
| H9 | C5 | C6 | H12 | 54.6° | 50.5° |
