AAK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.57Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| O2 | C7 | doub | 1.21Å | 1.24Å | |
| C7 | N1 | sing | 1.35Å | 1.37Å | |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C10 | sing | 1.40Å | 1.41Å | |
| N1 | C6 | sing | 1.47Å | 1.50Å | |
| C10 | C11 | doub | 1.39Å | 1.47Å | Aromatic |
| C6 | C5 | sing | 1.54Å | 1.50Å | |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | N | sing | 1.40Å | 1.42Å | |
| C5 | N | sing | 1.47Å | 1.45Å | |
| N | C | sing | 1.35Å | 1.31Å | |
| C | O | doub | 1.22Å | 1.20Å | |
| C | O1 | sing | 1.35Å | 1.44Å | |
| O1 | C1 | sing | 1.45Å | 1.42Å | |
| C4 | C1 | sing | 1.53Å | 1.55Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.7° | 109.5° |
| C9 | C8 | H2 | 106.6° | 109.5° |
| C9 | C8 | H3 | 106.6° | 109.5° |
| C8 | C9 | H4 | 109.5° | 109.5° |
| C8 | C9 | H5 | 109.5° | 109.5° |
| C8 | C9 | H6 | 109.5° | 109.5° |
| C8 | C7 | O2 | 114.9° | 120.0° |
| C8 | C7 | N1 | 121.9° | 120.0° |
| C7 | C8 | H2 | 106.6° | 109.5° |
| C7 | C8 | H3 | 106.6° | 109.5° |
| O2 | C7 | N1 | 123.0° | 120.0° |
| C7 | N1 | C10 | 121.1° | 120.6° |
| C7 | N1 | C6 | 120.8° | 120.6° |
| C14 | C15 | C10 | 120.2° | 119.9° |
| C15 | C14 | C13 | 120.4° | 120.2° |
| C14 | C15 | H11 | 119.9° | 120.1° |
| C15 | C14 | H12 | 119.8° | 119.9° |
| C15 | C10 | N1 | 125.5° | 120.3° |
| C15 | C10 | C11 | 119.0° | 119.8° |
| C10 | C15 | H11 | 119.9° | 120.0° |
| C14 | C13 | C12 | 121.1° | 120.2° |
| C13 | C14 | H12 | 119.8° | 119.9° |
| C14 | C13 | H13 | 119.4° | 119.9° |
| C10 | N1 | C6 | 118.0° | 118.8° |
| N1 | C10 | C11 | 115.3° | 119.8° |
| N1 | C6 | C5 | 118.3° | 108.2° |
| N1 | C6 | H7 | 107.2° | 109.7° |
| N1 | C6 | H8 | 107.2° | 109.7° |
| C10 | C11 | C12 | 118.5° | 119.9° |
| C10 | C11 | N | 115.7° | 119.8° |
| C6 | C5 | N | 109.6° | 108.2° |
| C5 | C6 | H7 | 107.2° | 109.7° |
| C5 | C6 | H8 | 107.2° | 109.7° |
| C6 | C5 | H9 | 109.4° | 109.7° |
| C6 | C5 | H10 | 109.4° | 109.7° |
| C13 | C12 | C11 | 120.7° | 119.9° |
| C13 | C12 | H1 | 119.6° | 120.1° |
| C12 | C13 | H13 | 119.5° | 119.9° |
| C12 | C11 | N | 125.7° | 120.3° |
| C11 | C12 | H1 | 119.6° | 120.1° |
| C11 | N | C5 | 122.7° | 118.8° |
| C11 | N | C | 121.1° | 120.6° |
| C5 | N | C | 116.2° | 120.6° |
| N | C5 | H9 | 109.4° | 109.7° |
| N | C5 | H10 | 109.4° | 109.7° |
| N | C | O | 126.7° | 120.1° |
| N | C | O1 | 113.8° | 120.0° |
| O | C | O1 | 119.6° | 120.0° |
| C | O1 | C1 | 125.3° | 117.0° |
| O1 | C1 | C4 | 107.2° | 109.4° |
| O1 | C1 | C3 | 104.1° | 109.5° |
| O1 | C1 | C2 | 112.5° | 109.5° |
| C4 | C1 | C3 | 117.3° | 109.5° |
| C4 | C1 | C2 | 109.3° | 109.5° |
| C1 | C4 | H14 | 109.5° | 109.5° |
| C1 | C4 | H15 | 109.5° | 109.5° |
| C1 | C4 | H16 | 109.5° | 109.5° |
| C3 | C1 | C2 | 106.5° | 109.5° |
| C1 | C3 | H17 | 109.5° | 109.5° |
| C1 | C3 | H18 | 109.4° | 109.5° |
| C1 | C3 | H19 | 109.4° | 109.5° |
| C1 | C2 | H20 | 109.5° | 109.5° |
| C1 | C2 | H21 | 109.4° | 109.5° |
| C1 | C2 | H22 | 109.5° | 109.4° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.4° | 109.4° |
| H4 | C9 | H6 | 109.4° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.7° |
| H9 | C5 | H10 | 109.5° | 109.8° |
| H14 | C4 | H15 | 109.5° | 109.5° |
| H14 | C4 | H16 | 109.5° | 109.5° |
| H15 | C4 | H16 | 109.5° | 109.5° |
| H17 | C3 | H18 | 109.5° | 109.6° |
| H17 | C3 | H19 | 109.5° | 109.4° |
| H18 | C3 | H19 | 109.5° | 109.5° |
| H20 | C2 | H21 | 109.4° | 109.5° |
| H20 | C2 | H22 | 109.5° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H2 | 121.6° | 120.0° |
| C9 | C8 | C7 | H3 | 121.6° | 120.0° |
| C9 | C8 | C7 | O2 | 102.5° | 5.0° |
| C9 | C8 | C7 | N1 | 80.8° | 174.9° |
| C9 | C8 | H2 | H3 | 115.0° | 120.0° |
| C8 | C9 | H4 | H5 | 120.0° | 120.0° |
| C8 | C9 | H4 | H6 | 120.0° | 120.1° |
| C8 | C9 | H5 | H6 | 120.0° | 120.1° |
| C8 | C7 | O2 | N1 | 176.7° | 179.9° |
| C8 | C7 | N1 | C10 | 161.9° | 174.1° |
| C8 | C7 | N1 | C6 | 15.1° | 6.0° |
| C7 | C8 | H2 | H3 | 114.9° | 120.0° |
| C7 | C8 | C9 | H4 | 180.0° | 59.9° |
| C7 | C8 | C9 | H5 | 60.0° | 60.0° |
| C7 | C8 | C9 | H6 | 60.0° | 180.0° |
| O2 | C7 | N1 | C10 | 21.6° | 5.8° |
| O2 | C7 | N1 | C6 | 161.3° | 174.1° |
| O2 | C7 | C8 | H2 | 19.1° | 125.0° |
| O2 | C7 | C8 | H3 | 136.0° | 115.0° |
| C7 | N1 | C10 | C15 | 33.4° | 16.6° |
| C7 | N1 | C10 | C6 | 177.1° | 179.9° |
| C7 | N1 | C10 | C11 | 151.1° | 163.3° |
| C7 | N1 | C6 | C5 | 145.5° | 134.9° |
| N1 | C7 | C8 | H2 | 157.6° | 54.9° |
| N1 | C7 | C8 | H3 | 40.7° | 65.1° |
| C7 | N1 | C6 | H7 | 24.2° | 15.2° |
| C7 | N1 | C6 | H8 | 93.3° | 105.4° |
| C14 | C15 | C10 | H11 | 180.0° | 179.8° |
| C15 | C14 | C13 | H12 | 180.0° | 179.8° |
| C14 | C15 | C10 | N1 | 175.5° | 179.9° |
| C14 | C15 | C10 | C11 | 0.1° | 0.0° |
| C15 | C14 | C13 | C12 | 2.2° | 0.5° |
| C15 | C14 | C13 | H13 | 177.8° | 180.0° |
| C10 | C15 | C14 | C13 | 1.5° | 0.2° |
| C15 | C10 | N1 | C11 | 175.5° | 179.9° |
| C15 | C10 | N1 | C6 | 143.7° | 163.5° |
| C15 | C10 | C11 | C12 | 1.1° | 0.0° |
| C15 | C10 | C11 | N | 179.4° | 179.9° |
| C10 | C15 | C14 | H12 | 178.5° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 1.3° | 0.6° |
| C14 | C13 | C12 | H1 | 178.7° | 179.7° |
| C13 | C14 | C15 | H11 | 178.5° | 180.0° |
| C10 | N1 | C6 | C5 | 37.4° | 45.1° |
| N1 | C10 | C11 | C12 | 176.9° | 179.9° |
| N1 | C10 | C11 | N | 4.8° | 0.2° |
| C10 | N1 | C6 | H7 | 158.7° | 164.7° |
| C10 | N1 | C6 | H8 | 83.8° | 74.6° |
| N1 | C10 | C15 | H11 | 4.6° | 0.4° |
| C6 | N1 | C10 | C11 | 31.8° | 16.6° |
| N1 | C6 | C5 | H7 | 121.3° | 119.7° |
| N1 | C6 | C5 | H8 | 121.2° | 119.7° |
| N1 | C6 | C5 | N | 4.1° | 56.7° |
| N1 | C6 | H7 | H8 | 116.0° | 120.6° |
| N1 | C6 | C5 | H9 | 115.9° | 63.0° |
| N1 | C6 | C5 | H10 | 124.1° | 176.4° |
| C10 | C11 | C12 | C13 | 0.4° | 0.3° |
| C10 | C11 | C12 | N | 178.2° | 179.9° |
| C10 | C11 | N | C5 | 41.6° | 16.6° |
| C10 | C11 | N | C | 139.7° | 163.3° |
| C10 | C11 | C12 | H1 | 179.6° | 180.0° |
| C11 | C10 | C15 | H11 | 179.9° | 179.7° |
| C6 | C5 | N | C11 | 35.0° | 45.1° |
| C6 | C5 | N | H9 | 120.0° | 119.7° |
| C6 | C5 | N | H10 | 120.0° | 119.7° |
| C6 | C5 | N | C | 146.2° | 134.9° |
| C5 | C6 | H7 | H8 | 116.0° | 120.6° |
| C6 | C5 | H9 | H10 | 119.9° | 120.7° |
| C13 | C12 | C11 | H1 | 180.0° | 179.7° |
| C13 | C12 | C11 | N | 178.5° | 179.8° |
| C12 | C13 | C14 | H12 | 177.8° | 179.7° |
| C12 | C11 | N | C5 | 140.2° | 163.5° |
| C12 | C11 | N | C | 38.5° | 16.5° |
| C11 | C12 | C13 | H13 | 178.7° | 179.9° |
| C11 | N | C5 | C | 178.8° | 179.9° |
| C11 | N | C | O | 5.0° | 4.4° |
| C11 | N | C | O1 | 175.7° | 175.6° |
| N | C11 | C12 | H1 | 1.5° | 0.1° |
| C11 | N | C5 | H9 | 155.0° | 74.6° |
| C11 | N | C5 | H10 | 85.0° | 164.7° |
| C5 | N | C | O | 173.8° | 175.6° |
| C5 | N | C | O1 | 5.5° | 4.3° |
| N | C5 | C6 | H7 | 125.3° | 176.3° |
| N | C5 | C6 | H8 | 117.2° | 63.0° |
| N | C5 | H9 | H10 | 120.0° | 120.6° |
| N | C | O | O1 | 179.3° | 180.0° |
| N | C | O1 | C1 | 175.6° | 180.0° |
| C | N | C5 | H9 | 26.2° | 105.4° |
| C | N | C5 | H10 | 93.8° | 15.2° |
| O | C | O1 | C1 | 3.8° | 0.0° |
| C | O1 | C1 | C4 | 50.9° | 60.0° |
| C | O1 | C1 | C3 | 175.9° | 60.0° |
| C | O1 | C1 | C2 | 69.3° | 180.0° |
| O1 | C1 | C4 | C3 | 116.5° | 120.0° |
| O1 | C1 | C4 | C2 | 122.2° | 120.0° |
| O1 | C1 | C3 | C2 | 119.0° | 120.0° |
| O1 | C1 | C4 | H14 | 180.0° | 60.0° |
| O1 | C1 | C4 | H15 | 60.0° | 180.0° |
| O1 | C1 | C4 | H16 | 60.0° | 60.0° |
| O1 | C1 | C3 | H17 | 180.0° | 60.0° |
| O1 | C1 | C3 | H18 | 60.0° | 179.9° |
| O1 | C1 | C3 | H19 | 60.0° | 59.9° |
| O1 | C1 | C2 | H20 | 180.0° | 60.0° |
| O1 | C1 | C2 | H21 | 60.0° | 180.0° |
| O1 | C1 | C2 | H22 | 60.0° | 60.0° |
| C4 | C1 | C3 | C2 | 122.8° | 120.0° |
| C1 | C4 | H14 | H15 | 120.0° | 120.0° |
| C1 | C4 | H14 | H16 | 120.0° | 120.0° |
| C1 | C4 | H15 | H16 | 120.0° | 120.0° |
| C4 | C1 | C3 | H17 | 61.8° | 179.9° |
| C4 | C1 | C3 | H18 | 58.2° | 60.0° |
| C4 | C1 | C3 | H19 | 178.2° | 60.0° |
| C4 | C1 | C2 | H20 | 61.1° | 60.0° |
| C4 | C1 | C2 | H21 | 179.0° | 60.1° |
| C4 | C1 | C2 | H22 | 59.0° | 180.0° |
| C3 | C1 | C4 | H14 | 63.5° | 60.0° |
| C3 | C1 | C4 | H15 | 176.5° | 60.0° |
| C3 | C1 | C4 | H16 | 56.5° | 180.0° |
| C1 | C3 | H17 | H18 | 120.0° | 120.1° |
| C1 | C3 | H17 | H19 | 120.0° | 119.9° |
| C1 | C3 | H18 | H19 | 120.0° | 120.0° |
| C3 | C1 | C2 | H20 | 66.6° | 180.0° |
| C3 | C1 | C2 | H21 | 53.4° | 60.0° |
| C3 | C1 | C2 | H22 | 173.4° | 60.0° |
| C2 | C1 | C4 | H14 | 57.8° | 180.0° |
| C2 | C1 | C4 | H15 | 62.2° | 60.0° |
| C2 | C1 | C4 | H16 | 177.8° | 60.0° |
| C2 | C1 | C3 | H17 | 61.0° | 60.1° |
| C2 | C1 | C3 | H18 | 179.0° | 60.0° |
| C2 | C1 | C3 | H19 | 59.1° | 180.0° |
| C1 | C2 | H20 | H21 | 120.0° | 120.0° |
| C1 | C2 | H20 | H22 | 120.0° | 119.9° |
| C1 | C2 | H21 | H22 | 120.0° | 119.9° |
| H1 | C12 | C13 | H13 | 1.3° | 0.3° |
| H2 | C8 | C9 | H4 | 58.4° | 180.0° |
| H2 | C8 | C9 | H5 | 61.5° | 60.1° |
| H2 | C8 | C9 | H6 | 178.4° | 60.0° |
| H3 | C8 | C9 | H4 | 58.5° | 60.0° |
| H3 | C8 | C9 | H5 | 178.4° | 180.0° |
| H3 | C8 | C9 | H6 | 61.5° | 60.0° |
| H4 | C9 | H5 | H6 | 120.0° | 119.9° |
| H7 | C6 | C5 | H9 | 5.3° | 56.7° |
| H7 | C6 | C5 | H10 | 114.7° | 64.0° |
| H8 | C6 | C5 | H9 | 122.8° | 177.3° |
| H8 | C6 | C5 | H10 | 2.8° | 56.7° |
| H11 | C15 | C14 | H12 | 1.5° | 0.2° |
| H12 | C14 | C13 | H13 | 2.2° | 0.2° |
| H14 | C4 | H15 | H16 | 120.0° | 120.0° |
| H17 | C3 | H18 | H19 | 120.0° | 120.0° |
| H20 | C2 | H21 | H22 | 120.0° | 120.1° |
