A1BAY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.55Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C4 | sing | 1.54Å | 1.65Å | |
| C12 | C11 | sing | 1.55Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C2 | sing | 1.53Å | 1.64Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | O1 | sing | 1.43Å | 1.39Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C11 | N1 | sing | 1.48Å | 1.47Å | |
| N1 | C5 | sing | 1.38Å | 1.44Å | |
| C5 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.44Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | 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 | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C13 | C12 | 110.3° | 110.7° |
| C15 | C13 | C14 | 101.6° | 110.6° |
| C15 | C13 | C4 | 121.0° | 110.9° |
| C13 | C15 | H20 | 109.5° | 109.5° |
| C13 | C15 | H21 | 109.5° | 109.5° |
| C13 | C15 | H22 | 109.5° | 109.5° |
| C12 | C13 | C14 | 107.0° | 110.7° |
| C12 | C13 | C4 | 103.6° | 103.0° |
| C13 | C12 | C11 | 107.3° | 101.6° |
| C13 | C12 | H15 | 110.0° | 111.1° |
| C13 | C12 | H16 | 110.0° | 111.0° |
| C14 | C13 | C4 | 112.7° | 110.7° |
| C13 | C14 | H17 | 109.5° | 109.4° |
| C13 | C14 | H18 | 109.5° | 109.5° |
| C13 | C14 | H19 | 109.5° | 109.5° |
| C13 | C4 | C2 | 126.8° | 109.9° |
| C13 | C4 | N1 | 98.4° | 107.2° |
| C13 | C4 | H1 | 104.5° | 109.9° |
| C12 | C11 | N1 | 104.4° | 104.8° |
| C11 | C12 | H15 | 110.0° | 111.0° |
| C11 | C12 | H16 | 110.0° | 111.0° |
| C12 | C11 | H13 | 110.7° | 110.4° |
| C12 | C11 | H14 | 110.7° | 110.3° |
| C1 | C2 | C4 | 117.3° | 109.4° |
| C1 | C2 | O1 | 111.8° | 109.5° |
| C1 | C2 | C3 | 105.4° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C4 | N1 | 114.4° | 109.9° |
| C4 | C2 | O1 | 103.3° | 109.4° |
| C4 | C2 | C3 | 114.8° | 109.5° |
| C2 | C4 | H1 | 104.6° | 109.9° |
| C4 | N1 | C11 | 109.6° | 108.6° |
| C4 | N1 | C5 | 127.1° | 111.0° |
| N1 | C4 | H1 | 106.4° | 110.1° |
| O1 | C2 | C3 | 103.5° | 109.5° |
| C2 | O1 | H8 | 109.5° | 113.9° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C11 | N1 | C5 | 123.2° | 111.0° |
| N1 | C11 | H13 | 110.7° | 110.4° |
| N1 | C11 | H14 | 110.7° | 110.4° |
| N1 | C5 | N2 | 118.5° | 120.8° |
| N1 | C5 | C8 | 122.8° | 120.9° |
| N2 | C5 | C8 | 118.7° | 118.3° |
| C5 | N2 | C6 | 119.5° | 121.1° |
| C5 | C8 | C9 | 140.1° | 135.1° |
| C5 | C8 | C7 | 115.2° | 118.7° |
| C8 | C9 | C10 | 109.5° | 106.8° |
| C9 | C8 | C7 | 104.7° | 106.2° |
| C8 | C9 | H10 | 125.3° | 126.7° |
| C9 | C10 | N4 | 108.9° | 109.8° |
| C10 | C9 | H10 | 125.3° | 126.5° |
| C9 | C10 | H11 | 125.6° | 125.1° |
| N2 | C6 | N3 | 127.2° | 122.7° |
| N2 | C6 | H9 | 116.4° | 118.7° |
| C8 | C7 | N4 | 109.1° | 107.1° |
| C8 | C7 | N3 | 126.1° | 118.6° |
| C10 | N4 | C7 | 107.9° | 110.0° |
| N4 | C10 | H11 | 125.6° | 125.1° |
| C10 | N4 | H12 | 126.1° | 125.0° |
| C6 | N3 | C7 | 113.3° | 120.7° |
| N3 | C6 | H9 | 116.4° | 118.7° |
| N4 | C7 | N3 | 124.8° | 134.3° |
| C7 | N4 | H12 | 126.1° | 125.0° |
| H7 | C3 | H5 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.5° | 110.9° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H17 | C14 | H19 | 109.5° | 109.5° |
| H18 | C14 | H19 | 109.4° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H4 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.4° | 110.4° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H20 | C15 | H22 | 109.5° | 109.4° |
| H21 | C15 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C13 | C12 | C14 | 109.7° | 123.0° |
| C15 | C13 | C12 | C4 | 130.9° | 118.6° |
| C15 | C13 | C14 | C4 | 131.0° | 123.3° |
| C15 | C13 | C12 | C11 | 143.3° | 83.0° |
| C15 | C13 | C4 | C2 | 26.6° | 23.3° |
| C15 | C13 | C4 | N1 | 155.9° | 96.2° |
| C15 | C13 | C12 | H15 | 97.1° | 35.2° |
| C15 | C13 | C12 | H16 | 23.6° | 159.0° |
| C15 | C13 | C14 | H17 | 180.0° | 178.3° |
| C15 | C13 | C14 | H18 | 60.0° | 58.4° |
| C15 | C13 | C14 | H19 | 60.0° | 61.7° |
| C13 | C15 | H20 | H21 | 120.0° | 120.0° |
| C13 | C15 | H20 | H22 | 120.0° | 120.0° |
| C13 | C15 | H21 | H22 | 120.0° | 120.0° |
| C15 | C13 | C4 | H1 | 94.7° | 144.2° |
| C12 | C13 | C14 | C4 | 113.3° | 113.7° |
| C13 | C12 | C11 | H15 | 119.6° | 118.2° |
| C13 | C12 | C11 | H16 | 119.7° | 118.0° |
| C12 | C13 | C4 | C2 | 97.6° | 141.7° |
| C12 | C13 | C4 | N1 | 31.6° | 22.3° |
| C13 | C12 | C11 | N1 | 11.8° | 37.0° |
| C13 | C12 | H15 | H16 | 121.0° | 123.9° |
| C12 | C13 | C14 | H17 | 64.3° | 58.6° |
| C12 | C13 | C14 | H18 | 175.7° | 178.6° |
| C12 | C13 | C14 | H19 | 55.7° | 61.4° |
| C13 | C12 | C11 | H13 | 131.0° | 155.9° |
| C13 | C12 | C11 | H14 | 107.4° | 81.8° |
| C12 | C13 | C15 | H20 | 180.0° | 67.8° |
| C12 | C13 | C15 | H21 | 60.0° | 172.2° |
| C12 | C13 | C15 | H22 | 60.0° | 52.2° |
| C12 | C13 | C4 | H1 | 141.1° | 97.3° |
| C14 | C13 | C12 | C11 | 107.0° | 154.1° |
| C14 | C13 | C4 | C2 | 147.0° | 99.9° |
| C14 | C13 | C4 | N1 | 83.7° | 140.7° |
| C14 | C13 | C12 | H15 | 12.6° | 87.8° |
| C14 | C13 | C12 | H16 | 133.3° | 36.0° |
| C13 | C14 | H17 | H18 | 120.0° | 120.0° |
| C13 | C14 | H17 | H19 | 120.0° | 120.0° |
| C13 | C14 | H18 | H19 | 120.0° | 120.0° |
| C14 | C13 | C15 | H20 | 66.7° | 55.3° |
| C14 | C13 | C15 | H21 | 173.3° | 64.7° |
| C14 | C13 | C15 | H22 | 53.3° | 175.3° |
| C14 | C13 | C4 | H1 | 25.7° | 21.1° |
| C4 | C13 | C12 | C11 | 12.3° | 35.6° |
| C13 | C4 | C2 | C1 | 9.9° | 178.6° |
| C13 | C4 | C2 | N1 | 122.7° | 117.8° |
| C13 | C4 | C2 | H1 | 121.2° | 121.0° |
| C13 | C4 | N1 | H1 | 107.9° | 119.5° |
| C13 | C4 | C2 | O1 | 133.3° | 58.6° |
| C13 | C4 | C2 | C3 | 114.8° | 61.4° |
| C13 | C4 | N1 | C11 | 41.6° | 1.0° |
| C13 | C4 | N1 | C5 | 141.3° | 123.3° |
| C4 | C13 | C12 | H15 | 132.0° | 153.7° |
| C4 | C13 | C12 | H16 | 107.3° | 82.4° |
| C4 | C13 | C14 | H17 | 48.9° | 55.1° |
| C4 | C13 | C14 | H18 | 71.1° | 64.9° |
| C4 | C13 | C14 | H19 | 169.0° | 175.0° |
| C4 | C13 | C15 | H20 | 59.0° | 178.5° |
| C4 | C13 | C15 | H21 | 61.0° | 58.5° |
| C4 | C13 | C15 | H22 | 179.0° | 61.5° |
| C12 | C11 | N1 | C4 | 35.8° | 24.1° |
| C12 | C11 | N1 | H13 | 119.2° | 118.8° |
| C12 | C11 | N1 | H14 | 119.2° | 118.8° |
| C12 | C11 | N1 | C5 | 146.9° | 146.4° |
| C11 | C12 | H15 | H16 | 121.0° | 123.8° |
| C12 | C11 | H13 | H14 | 122.3° | 122.3° |
| C1 | C2 | C4 | O1 | 123.4° | 120.0° |
| C1 | C2 | C4 | C3 | 124.7° | 120.0° |
| C1 | C2 | C4 | N1 | 132.6° | 60.8° |
| C1 | C2 | O1 | C3 | 112.9° | 120.1° |
| C1 | C2 | C3 | H7 | 180.0° | 70.4° |
| C1 | C2 | C3 | H5 | 60.0° | 169.5° |
| C1 | C2 | C3 | H6 | 60.0° | 49.6° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C2 | C1 | H4 | H2 | 120.0° | 119.9° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C4 | H1 | 111.4° | 60.4° |
| C1 | C2 | O1 | H8 | 180.0° | 60.0° |
| C2 | C4 | N1 | H1 | 115.0° | 121.1° |
| C4 | C2 | O1 | C3 | 120.0° | 120.0° |
| C2 | C4 | N1 | C11 | 95.5° | 118.4° |
| C2 | C4 | N1 | C5 | 81.6° | 3.9° |
| C4 | C2 | C3 | H7 | 49.3° | 169.6° |
| C4 | C2 | C3 | H5 | 70.7° | 49.5° |
| C4 | C2 | C3 | H6 | 169.3° | 70.4° |
| C4 | C2 | C1 | H4 | 180.0° | 141.0° |
| C4 | C2 | C1 | H3 | 60.0° | 21.0° |
| C4 | C2 | C1 | H2 | 60.0° | 99.1° |
| C4 | C2 | O1 | H8 | 53.0° | 179.9° |
| N1 | C4 | C2 | O1 | 104.0° | 59.2° |
| N1 | C4 | C2 | C3 | 7.9° | 179.2° |
| C4 | N1 | C11 | C5 | 177.3° | 122.3° |
| C4 | N1 | C5 | N2 | 4.6° | 73.3° |
| C4 | N1 | C5 | C8 | 175.0° | 106.7° |
| C4 | N1 | C11 | H13 | 155.0° | 142.9° |
| C4 | N1 | C11 | H14 | 83.4° | 94.7° |
| O1 | C2 | C3 | H7 | 62.5° | 49.7° |
| O1 | C2 | C3 | H5 | 177.5° | 70.4° |
| O1 | C2 | C3 | H6 | 57.5° | 169.6° |
| O1 | C2 | C1 | H4 | 61.0° | 99.1° |
| O1 | C2 | C1 | H3 | 179.0° | 140.9° |
| O1 | C2 | C1 | H2 | 59.0° | 20.9° |
| O1 | C2 | C4 | H1 | 12.0° | 179.5° |
| C2 | C3 | H7 | H5 | 120.0° | 120.1° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | C1 | H4 | 50.7° | 21.0° |
| C3 | C2 | C1 | H3 | 69.3° | 99.1° |
| C3 | C2 | C1 | H2 | 170.7° | 140.9° |
| C3 | C2 | C4 | H1 | 123.9° | 59.6° |
| C3 | C2 | O1 | H8 | 67.1° | 60.1° |
| C11 | N1 | C5 | N2 | 172.2° | 47.6° |
| C11 | N1 | C5 | C8 | 8.3° | 132.5° |
| N1 | C11 | C12 | H15 | 107.9° | 155.2° |
| N1 | C11 | C12 | H16 | 131.5° | 81.0° |
| N1 | C11 | H13 | H14 | 122.3° | 122.3° |
| C11 | N1 | C4 | H1 | 149.5° | 120.4° |
| N1 | C5 | N2 | C8 | 179.6° | 179.9° |
| N1 | C5 | C8 | C9 | 0.5° | 0.1° |
| N1 | C5 | N2 | C6 | 179.8° | 180.0° |
| N1 | C5 | C8 | C7 | 179.9° | 179.9° |
| C5 | N1 | C11 | H13 | 27.7° | 94.8° |
| C5 | N1 | C11 | H14 | 93.8° | 27.6° |
| C5 | N1 | C4 | H1 | 33.4° | 117.3° |
| N2 | C5 | C8 | C9 | 179.9° | 180.0° |
| N2 | C5 | C8 | C7 | 0.6° | 0.0° |
| C5 | N2 | C6 | N3 | 0.5° | 0.0° |
| C5 | N2 | C6 | H9 | 179.5° | 180.0° |
| C5 | C8 | C9 | C7 | 179.4° | 180.0° |
| C5 | C8 | C9 | C10 | 179.7° | 179.9° |
| C8 | C5 | N2 | C6 | 0.6° | 0.0° |
| C5 | C8 | C7 | N4 | 179.5° | 180.0° |
| C5 | C8 | C7 | N3 | 0.4° | 0.1° |
| C5 | C8 | C9 | H10 | 0.2° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | N4 | 0.7° | 0.0° |
| C9 | C8 | C7 | N4 | 0.1° | 0.0° |
| C9 | C8 | C7 | N3 | 180.0° | 179.9° |
| C8 | C9 | C10 | H11 | 179.4° | 179.9° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | N4 | H11 | 180.0° | 179.9° |
| C9 | C10 | N4 | C7 | 0.7° | 0.0° |
| C9 | C10 | N4 | H12 | 179.3° | 180.0° |
| N2 | C6 | N3 | H9 | 180.0° | 180.0° |
| N2 | C6 | N3 | C7 | 0.3° | 0.1° |
| C8 | C7 | N4 | C10 | 0.5° | 0.0° |
| C8 | C7 | N3 | C6 | 0.2° | 0.1° |
| C8 | C7 | N4 | N3 | 179.9° | 179.9° |
| C7 | C8 | C9 | H10 | 179.6° | 180.0° |
| C8 | C7 | N4 | H12 | 179.5° | 180.0° |
| C10 | N4 | C7 | H12 | 180.0° | 180.0° |
| C10 | N4 | C7 | N3 | 179.6° | 179.9° |
| N4 | C10 | C9 | H10 | 179.3° | 180.0° |
| C6 | N3 | C7 | N4 | 179.6° | 180.0° |
| C7 | N4 | C10 | H11 | 179.3° | 179.9° |
| C7 | N3 | C6 | H9 | 179.7° | 179.9° |
| N3 | C7 | N4 | H12 | 0.4° | 0.1° |
| H7 | C3 | H5 | H6 | 120.0° | 119.9° |
| H10 | C9 | C10 | H11 | 0.6° | 0.1° |
| H15 | C12 | C11 | H13 | 11.4° | 86.0° |
| H15 | C12 | C11 | H14 | 132.9° | 36.3° |
| H16 | C12 | C11 | H13 | 109.3° | 37.8° |
| H16 | C12 | C11 | H14 | 12.2° | 160.1° |
| H17 | C14 | H18 | H19 | 120.0° | 120.0° |
| H4 | C1 | H3 | H2 | 120.0° | 120.0° |
| H11 | C10 | N4 | H12 | 0.7° | 0.1° |
| H20 | C15 | H21 | H22 | 120.0° | 119.9° |
