A1KOW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C14 | sing | 1.35Å | 1.25Å | |
| C14 | O1 | doub | 1.21Å | 1.25Å | |
| C13 | C14 | sing | 1.48Å | 1.49Å | |
| C13 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| S | C10 | sing | 1.81Å | 1.78Å | |
| C9 | S | sing | 1.81Å | 1.78Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | O | sing | 1.43Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| O | C5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| N4 | C5 | sing | 1.47Å | 1.48Å | |
| C6 | N5 | sing | 1.47Å | 1.48Å | |
| N5 | C7 | sing | 1.47Å | 1.47Å | |
| N4 | C4 | sing | 1.36Å | 1.34Å | Aromatic |
| C2 | N4 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | N3 | doub | 1.30Å | 1.36Å | Aromatic |
| N3 | C3 | sing | 1.35Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
| C3 | C | sing | 1.41Å | 1.39Å | Aromatic |
| N2 | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| N | C | sing | 1.38Å | 1.36Å | |
| C | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N | H19 | sing | 0.97Å | 1.00Å | |
| N | H20 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H24 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N5 | H3 | sing | 1.01Å | 1.00Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C14 | O1 | 122.6° | 120.0° |
| O2 | C14 | C13 | 119.3° | 120.0° |
| C14 | O2 | H2 | 109.5° | 117.0° |
| O1 | C14 | C13 | 118.1° | 119.9° |
| C14 | C13 | C15 | 118.4° | 120.1° |
| C14 | C13 | C12 | 121.1° | 120.2° |
| C15 | C13 | C12 | 120.5° | 119.7° |
| C13 | C15 | C16 | 120.6° | 119.8° |
| C13 | C15 | H15 | 119.7° | 120.1° |
| C13 | C12 | C11 | 118.7° | 119.8° |
| C13 | C12 | H12 | 120.7° | 120.1° |
| C15 | C16 | C17 | 119.3° | 120.2° |
| C16 | C15 | H15 | 119.7° | 120.1° |
| C15 | C16 | H16 | 120.4° | 119.9° |
| C16 | C17 | C11 | 120.2° | 120.3° |
| C17 | C16 | H16 | 120.4° | 119.9° |
| C16 | C17 | H17 | 119.9° | 119.9° |
| C17 | C11 | C12 | 120.8° | 120.2° |
| C17 | C11 | C10 | 118.5° | 119.9° |
| C11 | C17 | H17 | 119.9° | 119.8° |
| C12 | C11 | C10 | 120.7° | 119.9° |
| C11 | C12 | H12 | 120.7° | 120.1° |
| C11 | C10 | S | 110.0° | 109.5° |
| C11 | C10 | H101 | 109.3° | 109.5° |
| C11 | C10 | H102 | 109.3° | 109.5° |
| C10 | S | C9 | 106.7° | 103.0° |
| S | C10 | H101 | 109.3° | 109.4° |
| S | C10 | H102 | 109.3° | 109.4° |
| S | C9 | C8 | 113.5° | 109.4° |
| S | C9 | H91 | 108.5° | 109.5° |
| S | C9 | H92 | 108.5° | 109.5° |
| C9 | C8 | O | 107.7° | 109.5° |
| C9 | C8 | C7 | 111.9° | 109.5° |
| C9 | C8 | H8 | 108.3° | 109.5° |
| C8 | C9 | H91 | 108.5° | 109.4° |
| C8 | C9 | H92 | 108.5° | 109.5° |
| O | C8 | C7 | 110.8° | 109.3° |
| C8 | O | C5 | 112.4° | 113.7° |
| O | C8 | H8 | 109.7° | 109.6° |
| C8 | C7 | N5 | 110.7° | 109.2° |
| C8 | C7 | H71 | 109.2° | 109.5° |
| C8 | C7 | H72 | 109.2° | 109.5° |
| C7 | C8 | H8 | 108.4° | 109.5° |
| O | C5 | C6 | 109.6° | 109.2° |
| O | C5 | N4 | 107.6° | 109.5° |
| O | C5 | H5 | 111.2° | 109.6° |
| C6 | C5 | N4 | 108.4° | 109.5° |
| C5 | C6 | N5 | 111.2° | 109.3° |
| C6 | C5 | H5 | 109.7° | 109.5° |
| C5 | C6 | H61 | 109.0° | 109.5° |
| C5 | C6 | H62 | 109.0° | 109.5° |
| C5 | N4 | C4 | 125.8° | 126.3° |
| C5 | N4 | C2 | 125.8° | 126.2° |
| N4 | C5 | H5 | 110.3° | 109.6° |
| C6 | N5 | C7 | 113.6° | 110.7° |
| N5 | C6 | H61 | 109.1° | 109.5° |
| N5 | C6 | H62 | 109.0° | 109.5° |
| C6 | N5 | H3 | 108.4° | 111.0° |
| N5 | C7 | H71 | 109.2° | 109.5° |
| N5 | C7 | H72 | 109.2° | 109.5° |
| C7 | N5 | H3 | 108.4° | 111.0° |
| C4 | N4 | C2 | 108.4° | 107.5° |
| N4 | C4 | N3 | 109.0° | 110.0° |
| N4 | C4 | H24 | 125.5° | 125.0° |
| N4 | C2 | C3 | 107.8° | 106.0° |
| N4 | C2 | N2 | 131.8° | 134.9° |
| C4 | N3 | C3 | 107.2° | 109.4° |
| N3 | C4 | H24 | 125.5° | 125.0° |
| N3 | C3 | C2 | 107.6° | 107.1° |
| N3 | C3 | C | 133.2° | 134.7° |
| C2 | C3 | C | 119.2° | 118.2° |
| C3 | C2 | N2 | 120.4° | 119.1° |
| C3 | C | N | 121.2° | 120.7° |
| C3 | C | N1 | 118.1° | 118.5° |
| C2 | N2 | C1 | 119.6° | 120.6° |
| N | C | N1 | 120.7° | 120.8° |
| C | N | H19 | 109.5° | 120.0° |
| C | N | H20 | 109.5° | 120.0° |
| C | N1 | C1 | 121.4° | 121.2° |
| N1 | C1 | N2 | 121.3° | 122.4° |
| N1 | C1 | H1 | 119.4° | 118.8° |
| N2 | C1 | H1 | 119.3° | 118.7° |
| H19 | N | H20 | 109.5° | 120.0° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.5° |
| H91 | C9 | H92 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C14 | O1 | C13 | 179.6° | 180.0° |
| O2 | C14 | C13 | C15 | 166.2° | 0.1° |
| O2 | C14 | C13 | C12 | 13.0° | 180.0° |
| O1 | C14 | C13 | C15 | 13.4° | 180.0° |
| O1 | C14 | C13 | C12 | 167.4° | 0.1° |
| O1 | C14 | O2 | H2 | 0.0° | 0.0° |
| C14 | C13 | C15 | C12 | 179.2° | 179.9° |
| C14 | C13 | C15 | C16 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 179.8° | 180.0° |
| C14 | C13 | C12 | H12 | 0.2° | 0.1° |
| C14 | C13 | C15 | H15 | 0.1° | 0.1° |
| C13 | C14 | O2 | H2 | 179.6° | 180.0° |
| C13 | C15 | C16 | H15 | 180.0° | 180.0° |
| C13 | C15 | C16 | C17 | 0.2° | 0.3° |
| C15 | C13 | C12 | C11 | 0.6° | 0.0° |
| C15 | C13 | C12 | H12 | 179.4° | 180.0° |
| C13 | C15 | C16 | H16 | 179.8° | 179.9° |
| C12 | C13 | C15 | C16 | 0.7° | 0.0° |
| C13 | C12 | C11 | C17 | 0.0° | 0.3° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 179.1° | 180.0° |
| C12 | C13 | C15 | H15 | 179.3° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C15 | C16 | C17 | C11 | 0.4° | 0.5° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | C17 | C11 | H17 | 180.0° | 179.5° |
| C16 | C17 | C11 | C12 | 0.5° | 0.5° |
| C16 | C17 | C11 | C10 | 179.7° | 179.7° |
| C17 | C16 | C15 | H15 | 179.8° | 179.8° |
| C17 | C11 | C12 | C10 | 179.2° | 179.8° |
| C17 | C11 | C10 | S | 93.8° | 90.2° |
| C17 | C11 | C10 | H101 | 26.2° | 29.7° |
| C17 | C11 | C10 | H102 | 146.1° | 149.8° |
| C17 | C11 | C12 | H12 | 180.0° | 179.8° |
| C11 | C17 | C16 | H16 | 179.6° | 179.7° |
| C12 | C11 | C10 | S | 85.3° | 90.0° |
| C12 | C11 | C10 | H101 | 154.6° | 150.0° |
| C12 | C11 | C10 | H102 | 34.7° | 30.0° |
| C12 | C11 | C17 | H17 | 179.5° | 180.0° |
| C11 | C10 | S | H101 | 120.1° | 120.1° |
| C11 | C10 | S | H102 | 120.1° | 120.0° |
| C11 | C10 | S | C9 | 174.6° | 180.0° |
| C11 | C10 | H101 | H102 | 119.8° | 120.1° |
| C10 | C11 | C12 | H12 | 0.8° | 0.1° |
| C10 | C11 | C17 | H17 | 0.3° | 0.2° |
| C10 | S | C9 | C8 | 98.6° | 180.0° |
| S | C10 | H101 | H102 | 119.7° | 119.9° |
| C10 | S | C9 | H91 | 22.0° | 60.0° |
| C10 | S | C9 | H92 | 140.8° | 60.0° |
| S | C9 | C8 | H91 | 120.6° | 120.0° |
| S | C9 | C8 | H92 | 120.6° | 120.0° |
| S | C9 | C8 | O | 72.3° | 65.2° |
| S | C9 | C8 | C7 | 49.7° | 175.0° |
| C9 | S | C10 | H101 | 65.3° | 59.9° |
| C9 | S | C10 | H102 | 54.5° | 60.0° |
| S | C9 | C8 | H8 | 169.1° | 54.9° |
| S | C9 | H91 | H92 | 118.2° | 120.0° |
| C9 | C8 | O | C7 | 122.7° | 119.9° |
| C9 | C8 | O | H8 | 117.7° | 120.1° |
| C9 | C8 | C7 | H8 | 119.3° | 120.1° |
| C9 | C8 | O | C5 | 177.1° | 178.6° |
| C9 | C8 | C7 | N5 | 172.7° | 176.8° |
| C9 | C8 | C7 | H71 | 52.6° | 56.8° |
| C9 | C8 | C7 | H72 | 67.1° | 63.3° |
| C8 | C9 | H91 | H92 | 118.2° | 120.1° |
| O | C8 | C7 | H8 | 120.4° | 120.0° |
| C8 | O | C5 | C6 | 61.0° | 58.7° |
| C8 | O | C5 | N4 | 178.7° | 178.6° |
| O | C8 | C7 | N5 | 52.5° | 56.9° |
| C8 | O | C5 | H5 | 60.4° | 61.2° |
| O | C8 | C7 | H71 | 67.7° | 63.1° |
| O | C8 | C7 | H72 | 172.7° | 176.9° |
| O | C8 | C9 | H91 | 167.0° | 174.8° |
| O | C8 | C9 | H92 | 48.2° | 54.8° |
| C7 | C8 | O | C5 | 60.2° | 58.7° |
| C8 | C7 | N5 | C6 | 49.0° | 58.6° |
| C8 | C7 | N5 | H71 | 120.2° | 119.9° |
| C8 | C7 | N5 | H72 | 120.2° | 119.9° |
| C8 | C7 | H71 | H72 | 119.4° | 120.1° |
| C7 | C8 | C9 | H91 | 70.9° | 55.1° |
| C7 | C8 | C9 | H92 | 170.3° | 65.0° |
| C8 | C7 | N5 | H3 | 71.6° | 65.1° |
| O | C5 | C6 | N4 | 117.2° | 119.9° |
| O | C5 | C6 | H5 | 122.3° | 120.0° |
| O | C5 | N4 | H5 | 121.4° | 120.2° |
| O | C5 | C6 | N5 | 55.0° | 56.9° |
| O | C5 | N4 | C4 | 38.8° | 24.9° |
| O | C5 | N4 | C2 | 141.9° | 155.0° |
| O | C5 | C6 | H61 | 175.3° | 176.8° |
| O | C5 | C6 | H62 | 65.3° | 63.1° |
| C5 | O | C8 | H8 | 59.4° | 61.3° |
| C6 | C5 | N4 | H5 | 120.1° | 120.1° |
| C5 | C6 | N5 | H61 | 120.2° | 119.9° |
| C5 | C6 | N5 | H62 | 120.3° | 120.0° |
| C5 | C6 | N5 | C7 | 50.6° | 58.7° |
| C6 | C5 | N4 | C4 | 79.7° | 94.8° |
| C6 | C5 | N4 | C2 | 99.6° | 85.3° |
| C5 | C6 | H61 | H62 | 119.2° | 120.1° |
| C5 | C6 | N5 | H3 | 70.0° | 65.1° |
| N4 | C5 | C6 | N5 | 172.2° | 176.8° |
| C5 | N4 | C4 | C2 | 179.4° | 180.0° |
| C5 | N4 | C4 | N3 | 179.6° | 180.0° |
| C5 | N4 | C2 | C3 | 179.3° | 179.9° |
| C5 | N4 | C2 | N2 | 1.3° | 0.1° |
| C5 | N4 | C4 | H24 | 0.4° | 0.0° |
| N4 | C5 | C6 | H61 | 67.5° | 63.3° |
| N4 | C5 | C6 | H62 | 51.9° | 56.8° |
| C6 | N5 | C7 | H3 | 120.6° | 123.8° |
| N5 | C6 | C5 | H5 | 67.3° | 63.1° |
| N5 | C6 | H61 | H62 | 119.2° | 120.1° |
| C6 | N5 | C7 | H71 | 71.2° | 61.3° |
| C6 | N5 | C7 | H72 | 169.2° | 178.6° |
| C7 | N5 | C6 | H61 | 170.8° | 178.6° |
| C7 | N5 | C6 | H62 | 69.7° | 61.3° |
| N5 | C7 | H71 | H72 | 119.5° | 120.2° |
| N5 | C7 | C8 | H8 | 67.9° | 63.2° |
| N4 | C4 | N3 | H24 | 180.0° | 180.0° |
| N4 | C4 | N3 | C3 | 0.4° | 0.0° |
| C4 | N4 | C2 | C3 | 0.2° | 0.0° |
| C4 | N4 | C2 | N2 | 179.2° | 179.9° |
| C4 | N4 | C5 | H5 | 160.2° | 145.1° |
| C2 | N4 | C4 | N3 | 0.1° | 0.0° |
| N4 | C2 | C3 | N3 | 0.4° | 0.0° |
| N4 | C2 | C3 | N2 | 179.5° | 180.0° |
| N4 | C2 | C3 | C | 179.9° | 180.0° |
| N4 | C2 | N2 | C1 | 179.7° | 179.8° |
| C2 | N4 | C4 | H24 | 179.9° | 180.0° |
| C2 | N4 | C5 | H5 | 20.5° | 34.8° |
| C4 | N3 | C3 | C2 | 0.4° | 0.0° |
| C4 | N3 | C3 | C | 180.0° | 179.9° |
| N3 | C3 | C2 | C | 179.7° | 179.9° |
| N3 | C3 | C2 | N2 | 179.1° | 179.9° |
| N3 | C3 | C | N | 0.0° | 0.0° |
| N3 | C3 | C | N1 | 179.0° | 179.8° |
| C3 | N3 | C4 | H24 | 179.6° | 180.0° |
| C2 | C3 | C | N | 179.6° | 180.0° |
| C2 | C3 | C | N1 | 0.6° | 0.3° |
| C3 | C2 | N2 | C1 | 0.4° | 0.3° |
| C | C3 | C2 | N2 | 0.6° | 0.0° |
| C3 | C | N | N1 | 178.9° | 179.7° |
| C3 | C | N1 | C1 | 0.5° | 0.3° |
| C3 | C | N | H19 | 178.9° | 179.7° |
| C3 | C | N | H20 | 58.9° | 0.0° |
| C2 | N2 | C1 | N1 | 0.2° | 0.3° |
| C2 | N2 | C1 | H1 | 179.8° | 180.0° |
| N | C | N1 | C1 | 179.4° | 180.0° |
| C | N | H19 | H20 | 120.0° | 179.7° |
| C | N1 | C1 | N2 | 0.3° | 0.0° |
| N1 | C | N | H19 | 0.0° | 0.0° |
| N1 | C | N | H20 | 120.0° | 179.7° |
| C | N1 | C1 | H1 | 179.7° | 179.7° |
| N1 | C1 | N2 | H1 | 180.0° | 179.7° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| H16 | C16 | C17 | H17 | 0.4° | 0.2° |
| H5 | C5 | C6 | H61 | 52.9° | 56.8° |
| H5 | C5 | C6 | H62 | 172.4° | 177.0° |
| H61 | C6 | N5 | H3 | 50.2° | 54.8° |
| H62 | C6 | N5 | H3 | 169.7° | 174.9° |
| H71 | C7 | C8 | H8 | 171.9° | 176.9° |
| H71 | C7 | N5 | H3 | 168.2° | 175.0° |
| H72 | C7 | C8 | H8 | 52.3° | 56.8° |
| H72 | C7 | N5 | H3 | 48.5° | 54.8° |
| H8 | C8 | C9 | H91 | 48.5° | 65.1° |
| H8 | C8 | C9 | H92 | 70.3° | 174.9° |
