A1KEX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.55Å | 1.51Å | |
| C18 | C19 | sing | 1.54Å | 1.51Å | |
| C17 | C12 | sing | 1.55Å | 1.53Å | |
| C19 | C16 | sing | 1.54Å | 1.52Å | |
| C12 | C16 | sing | 1.54Å | 1.53Å | |
| C12 | N3 | sing | 1.47Å | 1.54Å | |
| N3 | C7 | sing | 1.47Å | 1.53Å | |
| N3 | C1 | sing | 1.38Å | 1.43Å | |
| C7 | C15 | sing | 1.53Å | 1.52Å | |
| C7 | C5 | sing | 1.51Å | 1.51Å | |
| N6 | C1 | doub | 1.33Å | 1.34Å | Aromatic |
| N6 | C8 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.46Å | Aromatic |
| N13 | C8 | sing | 1.39Å | 1.33Å | |
| C5 | O11 | doub | 1.21Å | 1.22Å | |
| C5 | N4 | sing | 1.35Å | 1.42Å | |
| C8 | N10 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | N4 | sing | 1.40Å | 1.41Å | |
| C2 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C14 | sing | 1.47Å | 1.47Å | |
| N10 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| N13 | H11 | sing | 0.97Å | 1.00Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 105.8° | 104.2° |
| C18 | C17 | C12 | 104.3° | 102.7° |
| C18 | C17 | H5 | 110.8° | 110.8° |
| C18 | C17 | H6 | 110.7° | 110.9° |
| C17 | C18 | H7 | 110.4° | 110.5° |
| C17 | C18 | H8 | 110.4° | 110.4° |
| C18 | C19 | C16 | 106.5° | 106.6° |
| C19 | C18 | H7 | 110.4° | 110.5° |
| C19 | C18 | H8 | 110.4° | 110.5° |
| C18 | C19 | H15 | 110.2° | 110.1° |
| C18 | C19 | H16 | 110.2° | 110.0° |
| C17 | C12 | C16 | 108.5° | 104.2° |
| C17 | C12 | N3 | 119.7° | 110.5° |
| C12 | C17 | H5 | 110.7° | 110.7° |
| C12 | C17 | H6 | 110.8° | 110.7° |
| C17 | C12 | H14 | 103.7° | 110.5° |
| C19 | C16 | C12 | 104.8° | 106.6° |
| C19 | C16 | H9 | 110.6° | 110.0° |
| C19 | C16 | H10 | 110.6° | 110.1° |
| C16 | C19 | H15 | 110.2° | 110.0° |
| C16 | C19 | H16 | 110.2° | 110.0° |
| C16 | C12 | N3 | 115.4° | 110.5° |
| C12 | C16 | H9 | 110.6° | 110.0° |
| C12 | C16 | H10 | 110.6° | 110.0° |
| C16 | C12 | H14 | 103.7° | 110.5° |
| C12 | N3 | C7 | 120.0° | 111.0° |
| C12 | N3 | C1 | 121.5° | 111.0° |
| N3 | C12 | H14 | 103.6° | 110.6° |
| C7 | N3 | C1 | 117.9° | 112.1° |
| N3 | C7 | C15 | 110.6° | 109.3° |
| N3 | C7 | C5 | 113.4° | 110.3° |
| N3 | C7 | H1 | 107.8° | 109.4° |
| N3 | C1 | N6 | 118.7° | 120.9° |
| N3 | C1 | C2 | 119.3° | 120.3° |
| C15 | C7 | C5 | 109.0° | 109.3° |
| C15 | C7 | H1 | 107.9° | 109.3° |
| C7 | C15 | H2 | 109.5° | 109.5° |
| C7 | C15 | H3 | 109.5° | 109.5° |
| C7 | C15 | H4 | 109.5° | 109.5° |
| C7 | C5 | O11 | 118.5° | 120.3° |
| C7 | C5 | N4 | 119.9° | 119.3° |
| C5 | C7 | H1 | 108.0° | 109.2° |
| C1 | N6 | C8 | 117.2° | 120.5° |
| N6 | C1 | C2 | 122.0° | 118.8° |
| N6 | C8 | N13 | 116.8° | 119.0° |
| N6 | C8 | N10 | 125.8° | 122.0° |
| C1 | C2 | N4 | 120.5° | 119.7° |
| C1 | C2 | C9 | 113.6° | 118.9° |
| N13 | C8 | N10 | 117.5° | 119.0° |
| C8 | N13 | H11 | 109.5° | 120.0° |
| C8 | N13 | H12 | 109.5° | 120.1° |
| O11 | C5 | N4 | 121.6° | 120.4° |
| C5 | N4 | C2 | 119.7° | 118.3° |
| C5 | N4 | C14 | 120.3° | 120.9° |
| C8 | N10 | C9 | 115.8° | 121.0° |
| N4 | C2 | C9 | 125.2° | 121.4° |
| C2 | N4 | C14 | 119.9° | 120.8° |
| C2 | C9 | N10 | 125.4° | 118.8° |
| C2 | C9 | H13 | 117.3° | 120.6° |
| N4 | C14 | H17 | 109.5° | 109.4° |
| N4 | C14 | H18 | 109.5° | 109.5° |
| N4 | C14 | H19 | 109.5° | 109.4° |
| N10 | C9 | H13 | 117.3° | 120.6° |
| H2 | C15 | H3 | 109.5° | 109.4° |
| H2 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.4° |
| H5 | C17 | H6 | 109.5° | 110.7° |
| H7 | C18 | H8 | 109.5° | 110.5° |
| H9 | C16 | H10 | 109.5° | 110.0° |
| H11 | N13 | H12 | 109.5° | 119.9° |
| H15 | C19 | H16 | 109.5° | 110.1° |
| H17 | C14 | H18 | 109.4° | 109.5° |
| H17 | C14 | H19 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H7 | 119.4° | 118.7° |
| C17 | C18 | C19 | H8 | 119.4° | 118.7° |
| C18 | C17 | C12 | H5 | 119.2° | 118.3° |
| C18 | C17 | C12 | H6 | 119.2° | 118.5° |
| C17 | C18 | C19 | C16 | 32.0° | 23.6° |
| C18 | C17 | C12 | C16 | 17.7° | 37.9° |
| C18 | C17 | C12 | N3 | 153.1° | 156.6° |
| C18 | C17 | H5 | H6 | 122.4° | 123.5° |
| C17 | C18 | H7 | H8 | 121.7° | 122.6° |
| C18 | C17 | C12 | H14 | 92.1° | 80.7° |
| C17 | C18 | C19 | H15 | 151.5° | 142.9° |
| C17 | C18 | C19 | H16 | 87.6° | 95.7° |
| C19 | C18 | C17 | C12 | 30.2° | 38.0° |
| C18 | C19 | C16 | H15 | 119.5° | 119.3° |
| C18 | C19 | C16 | H16 | 119.6° | 119.3° |
| C18 | C19 | C16 | C12 | 20.2° | 0.0° |
| C19 | C18 | C17 | H5 | 88.9° | 80.3° |
| C19 | C18 | C17 | H6 | 149.4° | 156.3° |
| C19 | C18 | H7 | H8 | 121.7° | 122.6° |
| C18 | C19 | C16 | H9 | 99.0° | 119.3° |
| C18 | C19 | C16 | H10 | 139.5° | 119.3° |
| C18 | C19 | H15 | H16 | 121.4° | 121.5° |
| C17 | C12 | C16 | C19 | 1.4° | 23.6° |
| C17 | C12 | C16 | N3 | 137.6° | 118.7° |
| C17 | C12 | C16 | H14 | 109.8° | 118.7° |
| C17 | C12 | N3 | H14 | 114.8° | 122.6° |
| C17 | C12 | N3 | C7 | 36.8° | 71.1° |
| C17 | C12 | N3 | C1 | 152.3° | 54.3° |
| C12 | C17 | H5 | H6 | 122.4° | 123.2° |
| C12 | C17 | C18 | H7 | 89.2° | 80.7° |
| C12 | C17 | C18 | H8 | 149.6° | 156.6° |
| C17 | C12 | C16 | H9 | 117.8° | 95.7° |
| C17 | C12 | C16 | H10 | 120.7° | 142.9° |
| C19 | C16 | C12 | H9 | 119.3° | 119.3° |
| C19 | C16 | C12 | H10 | 119.3° | 119.3° |
| C19 | C16 | C12 | N3 | 136.1° | 142.3° |
| C16 | C19 | C18 | H7 | 87.4° | 95.1° |
| C16 | C19 | C18 | H8 | 151.4° | 142.3° |
| C19 | C16 | H9 | H10 | 122.1° | 121.5° |
| C19 | C16 | C12 | H14 | 111.2° | 95.0° |
| C16 | C19 | H15 | H16 | 121.3° | 121.4° |
| C16 | C12 | N3 | H14 | 112.7° | 122.6° |
| C16 | C12 | N3 | C7 | 95.8° | 174.1° |
| C16 | C12 | N3 | C1 | 75.2° | 60.5° |
| C16 | C12 | C17 | H5 | 101.5° | 80.4° |
| C16 | C12 | C17 | H6 | 136.8° | 156.5° |
| C12 | C16 | H9 | H10 | 122.2° | 121.4° |
| C12 | C16 | C19 | H15 | 139.8° | 119.3° |
| C12 | C16 | C19 | H16 | 99.3° | 119.3° |
| C12 | N3 | C7 | C1 | 171.2° | 124.8° |
| C12 | N3 | C7 | C15 | 79.4° | 46.0° |
| C12 | N3 | C7 | C5 | 157.8° | 74.2° |
| C12 | N3 | C1 | N6 | 6.2° | 90.6° |
| C12 | N3 | C1 | C2 | 176.2° | 89.3° |
| C12 | N3 | C7 | H1 | 38.3° | 165.7° |
| N3 | C12 | C17 | H5 | 34.0° | 38.3° |
| N3 | C12 | C17 | H6 | 87.7° | 84.9° |
| N3 | C12 | C16 | H9 | 104.6° | 23.0° |
| N3 | C12 | C16 | H10 | 16.9° | 98.4° |
| N3 | C7 | C15 | C5 | 125.3° | 120.8° |
| N3 | C7 | C15 | H1 | 117.7° | 119.7° |
| N3 | C7 | C5 | H1 | 119.4° | 120.2° |
| C7 | N3 | C1 | N6 | 164.9° | 144.6° |
| C7 | N3 | C1 | C2 | 12.6° | 35.5° |
| N3 | C7 | C5 | O11 | 155.1° | 144.9° |
| N3 | C7 | C5 | N4 | 24.9° | 35.1° |
| N3 | C7 | C15 | H2 | 180.0° | 53.1° |
| N3 | C7 | C15 | H3 | 60.0° | 173.0° |
| N3 | C7 | C15 | H4 | 60.0° | 67.0° |
| C7 | N3 | C12 | H14 | 151.6° | 51.5° |
| C1 | N3 | C7 | C15 | 91.8° | 170.8° |
| C1 | N3 | C7 | C5 | 31.0° | 50.6° |
| N3 | C1 | N6 | C2 | 177.5° | 179.9° |
| N3 | C1 | N6 | C8 | 175.5° | 179.8° |
| N3 | C1 | C2 | N4 | 14.3° | 0.3° |
| N3 | C1 | C2 | C9 | 174.2° | 179.8° |
| C1 | N3 | C7 | H1 | 150.5° | 69.6° |
| C1 | N3 | C12 | H14 | 37.5° | 176.9° |
| C15 | C7 | C5 | H1 | 116.9° | 119.6° |
| C15 | C7 | C5 | O11 | 81.2° | 24.7° |
| C15 | C7 | C5 | N4 | 98.8° | 155.3° |
| C7 | C15 | H2 | H3 | 120.0° | 120.0° |
| C7 | C15 | H2 | H4 | 120.0° | 120.1° |
| C7 | C15 | H3 | H4 | 120.0° | 120.0° |
| C7 | C5 | O11 | N4 | 180.0° | 180.0° |
| C7 | C5 | N4 | C2 | 0.3° | 1.3° |
| C7 | C5 | N4 | C14 | 178.4° | 178.7° |
| C5 | C7 | C15 | H2 | 54.7° | 173.9° |
| C5 | C7 | C15 | H3 | 65.3° | 66.2° |
| C5 | C7 | C15 | H4 | 174.7° | 53.8° |
| C1 | N6 | C8 | N13 | 178.6° | 180.0° |
| C1 | N6 | C8 | N10 | 0.8° | 0.0° |
| N6 | C1 | C2 | N4 | 168.2° | 179.8° |
| N6 | C1 | C2 | C9 | 3.3° | 0.1° |
| C8 | N6 | C1 | C2 | 2.0° | 0.1° |
| N6 | C8 | N13 | N10 | 179.4° | 179.9° |
| N6 | C8 | N10 | C9 | 1.9° | 0.0° |
| N6 | C8 | N13 | H11 | 0.0° | 180.0° |
| N6 | C8 | N13 | H12 | 120.0° | 0.1° |
| C1 | C2 | N4 | C5 | 21.1° | 17.6° |
| C1 | C2 | N4 | C9 | 170.5° | 179.9° |
| C1 | C2 | N4 | C14 | 160.8° | 162.4° |
| C1 | C2 | C9 | N10 | 2.1° | 0.1° |
| C1 | C2 | C9 | H13 | 177.9° | 180.0° |
| N13 | C8 | N10 | C9 | 177.4° | 179.9° |
| C8 | N13 | H11 | H12 | 120.0° | 179.9° |
| O11 | C5 | N4 | C2 | 179.7° | 178.7° |
| O11 | C5 | N4 | C14 | 1.6° | 1.3° |
| O11 | C5 | C7 | H1 | 35.7° | 94.9° |
| C5 | N4 | C2 | C14 | 178.1° | 180.0° |
| C5 | N4 | C2 | C9 | 168.4° | 162.2° |
| N4 | C5 | C7 | H1 | 144.2° | 85.1° |
| C5 | N4 | C14 | H17 | 180.0° | 0.0° |
| C5 | N4 | C14 | H18 | 60.0° | 120.0° |
| C5 | N4 | C14 | H19 | 60.0° | 120.0° |
| C8 | N10 | C9 | C2 | 0.3° | 0.0° |
| N10 | C8 | N13 | H11 | 179.4° | 0.1° |
| N10 | C8 | N13 | H12 | 60.6° | 180.0° |
| C8 | N10 | C9 | H13 | 179.7° | 180.0° |
| N4 | C2 | C9 | N10 | 168.9° | 179.8° |
| N4 | C2 | C9 | H13 | 11.1° | 0.1° |
| C2 | N4 | C14 | H17 | 1.9° | 180.0° |
| C2 | N4 | C14 | H18 | 118.1° | 60.0° |
| C2 | N4 | C14 | H19 | 121.9° | 60.0° |
| C9 | C2 | N4 | C14 | 9.7° | 17.7° |
| C2 | C9 | N10 | H13 | 180.0° | 179.9° |
| N4 | C14 | H17 | H18 | 120.0° | 120.0° |
| N4 | C14 | H17 | H19 | 120.0° | 120.0° |
| N4 | C14 | H18 | H19 | 120.0° | 120.0° |
| H1 | C7 | C15 | H2 | 62.3° | 66.6° |
| H1 | C7 | C15 | H3 | 177.7° | 53.4° |
| H1 | C7 | C15 | H4 | 57.7° | 173.3° |
| H2 | C15 | H3 | H4 | 120.0° | 120.0° |
| H5 | C17 | C18 | H7 | 151.6° | 161.0° |
| H5 | C17 | C18 | H8 | 30.5° | 38.3° |
| H5 | C17 | C12 | H14 | 148.7° | 161.0° |
| H6 | C17 | C18 | H7 | 29.9° | 37.6° |
| H6 | C17 | C18 | H8 | 91.2° | 85.0° |
| H6 | C17 | C12 | H14 | 27.0° | 37.8° |
| H7 | C18 | C19 | H15 | 32.1° | 24.1° |
| H7 | C18 | C19 | H16 | 153.0° | 145.6° |
| H8 | C18 | C19 | H15 | 89.1° | 98.5° |
| H8 | C18 | C19 | H16 | 31.8° | 23.0° |
| H9 | C16 | C12 | H14 | 8.0° | 145.7° |
| H9 | C16 | C19 | H15 | 20.5° | 121.4° |
| H9 | C16 | C19 | H16 | 141.4° | 0.0° |
| H10 | C16 | C12 | H14 | 129.5° | 24.3° |
| H10 | C16 | C19 | H15 | 100.9° | 0.0° |
| H10 | C16 | C19 | H16 | 20.0° | 121.4° |
| H17 | C14 | H18 | H19 | 120.0° | 120.1° |
