A1BAP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C13 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | N1 | sing | 1.47Å | 1.50Å | |
| C4 | N1 | sing | 1.47Å | 1.45Å | |
| O1 | C12 | sing | 1.43Å | 1.41Å | |
| N1 | C5 | sing | 1.38Å | 1.45Å | |
| C5 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.44Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.44Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.39Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C6 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C13 | 108.8° | 109.1° |
| C3 | C2 | C1 | 112.3° | 109.5° |
| C2 | C3 | C4 | 115.1° | 109.2° |
| C2 | C3 | H6 | 108.0° | 109.5° |
| C2 | C3 | H7 | 108.1° | 109.5° |
| C3 | C2 | H1 | 107.7° | 109.5° |
| C13 | C2 | C1 | 112.8° | 109.5° |
| C2 | C13 | C11 | 115.1° | 109.3° |
| C2 | C13 | H18 | 108.0° | 109.6° |
| C2 | C13 | H17 | 108.0° | 109.5° |
| C13 | C2 | H1 | 107.6° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H1 | 107.4° | 109.6° |
| C3 | C4 | N1 | 114.1° | 109.5° |
| C4 | C3 | H6 | 108.0° | 109.6° |
| C4 | C3 | H7 | 108.0° | 109.5° |
| C3 | C4 | H8 | 108.3° | 109.4° |
| C3 | C4 | H9 | 108.3° | 109.5° |
| C13 | C11 | C12 | 104.5° | 109.5° |
| C13 | C11 | N1 | 112.2° | 109.5° |
| C13 | C11 | H2 | 107.6° | 109.4° |
| C11 | C13 | H18 | 108.0° | 109.5° |
| C11 | C13 | H17 | 108.0° | 109.5° |
| C12 | C11 | N1 | 116.6° | 109.5° |
| C11 | C12 | O1 | 107.2° | 109.4° |
| C11 | C12 | H15 | 110.0° | 109.5° |
| C11 | C12 | H14 | 110.0° | 109.5° |
| C12 | C11 | H2 | 107.6° | 109.5° |
| C11 | N1 | C4 | 109.8° | 111.2° |
| C11 | N1 | C5 | 128.2° | 111.0° |
| N1 | C11 | H2 | 107.9° | 109.4° |
| C4 | N1 | C5 | 118.1° | 111.0° |
| N1 | C4 | H8 | 108.3° | 109.4° |
| N1 | C4 | H9 | 108.3° | 109.4° |
| O1 | C12 | H15 | 110.1° | 109.5° |
| O1 | C12 | H14 | 110.0° | 109.5° |
| C12 | O1 | H16 | 109.5° | 114.0° |
| N1 | C5 | N2 | 117.8° | 120.8° |
| N1 | C5 | C8 | 123.9° | 120.9° |
| N2 | C5 | C8 | 118.3° | 118.3° |
| C5 | N2 | C6 | 118.7° | 121.0° |
| C5 | C8 | C9 | 139.8° | 135.1° |
| C5 | C8 | C7 | 116.5° | 118.7° |
| C8 | C9 | C10 | 109.1° | 106.8° |
| C9 | C8 | C7 | 103.7° | 106.2° |
| C8 | C9 | H11 | 125.5° | 126.5° |
| C9 | C10 | N4 | 109.3° | 109.8° |
| C10 | C9 | H11 | 125.5° | 126.6° |
| C9 | C10 | H12 | 125.4° | 125.1° |
| N2 | C6 | N3 | 128.2° | 122.7° |
| N2 | C6 | H10 | 115.9° | 118.6° |
| C8 | C7 | N4 | 110.9° | 107.2° |
| C8 | C7 | N3 | 125.4° | 118.5° |
| C10 | N4 | C7 | 107.0° | 110.0° |
| N4 | C10 | H12 | 125.4° | 125.1° |
| C10 | N4 | H13 | 126.5° | 124.9° |
| C6 | N3 | C7 | 113.0° | 120.8° |
| N3 | C6 | H10 | 115.9° | 118.7° |
| N4 | C7 | N3 | 123.8° | 134.3° |
| C7 | N4 | H13 | 126.5° | 125.0° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H15 | C12 | H14 | 109.5° | 109.5° |
| H5 | C1 | H4 | 109.4° | 109.4° |
| H5 | C1 | H3 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H18 | C13 | H17 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C13 | C1 | 125.3° | 119.9° |
| C3 | C2 | C13 | H1 | 116.4° | 119.9° |
| C3 | C2 | C1 | H1 | 118.2° | 120.2° |
| C2 | C3 | C4 | H6 | 120.8° | 119.9° |
| C2 | C3 | C4 | H7 | 120.8° | 119.9° |
| C3 | C2 | C13 | C11 | 34.1° | 57.7° |
| C2 | C3 | C4 | N1 | 15.0° | 59.2° |
| C2 | C3 | H6 | H7 | 117.4° | 120.0° |
| C3 | C2 | C1 | H5 | 180.0° | 60.0° |
| C3 | C2 | C1 | H4 | 60.0° | 179.9° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C13 | H18 | 86.7° | 62.3° |
| C3 | C2 | C13 | H17 | 154.9° | 177.6° |
| C2 | C3 | C4 | H8 | 105.6° | 179.2° |
| C2 | C3 | C4 | H9 | 135.7° | 60.8° |
| C13 | C2 | C1 | H1 | 118.4° | 120.2° |
| C13 | C2 | C3 | C4 | 53.9° | 57.7° |
| C2 | C13 | C11 | H18 | 120.8° | 120.0° |
| C2 | C13 | C11 | H17 | 120.8° | 120.0° |
| C2 | C13 | C11 | C12 | 148.5° | 179.2° |
| C2 | C13 | C11 | N1 | 21.2° | 59.2° |
| C13 | C2 | C3 | H6 | 174.7° | 62.3° |
| C13 | C2 | C3 | H7 | 66.9° | 177.6° |
| C13 | C2 | C1 | H5 | 56.6° | 59.6° |
| C13 | C2 | C1 | H4 | 176.5° | 60.3° |
| C13 | C2 | C1 | H3 | 63.5° | 179.7° |
| C2 | C13 | C11 | H2 | 97.3° | 60.8° |
| C2 | C13 | H18 | H17 | 117.4° | 120.2° |
| C1 | C2 | C3 | C4 | 71.8° | 177.6° |
| C1 | C2 | C13 | C11 | 91.3° | 177.5° |
| C1 | C2 | C3 | H6 | 49.0° | 57.6° |
| C1 | C2 | C3 | H7 | 167.4° | 62.5° |
| C2 | C1 | H5 | H4 | 120.0° | 120.0° |
| C2 | C1 | H5 | H3 | 120.0° | 120.1° |
| C2 | C1 | H4 | H3 | 120.0° | 120.0° |
| C1 | C2 | C13 | H18 | 147.9° | 57.6° |
| C1 | C2 | C13 | H17 | 29.5° | 62.5° |
| C3 | C4 | N1 | C11 | 42.6° | 61.8° |
| C3 | C4 | N1 | H8 | 120.7° | 119.9° |
| C3 | C4 | N1 | H9 | 120.7° | 120.1° |
| C3 | C4 | N1 | C5 | 157.9° | 174.1° |
| C4 | C3 | H6 | H7 | 117.4° | 120.2° |
| C4 | C3 | C2 | H1 | 170.2° | 62.2° |
| C3 | C4 | H8 | H9 | 117.9° | 120.0° |
| C13 | C11 | C12 | N1 | 124.5° | 120.1° |
| C13 | C11 | C12 | H2 | 114.1° | 119.9° |
| C13 | C11 | N1 | H2 | 118.3° | 120.0° |
| C13 | C11 | N1 | C4 | 61.9° | 61.7° |
| C13 | C11 | C12 | O1 | 108.6° | 173.5° |
| C13 | C11 | N1 | C5 | 141.1° | 174.2° |
| C13 | C11 | C12 | H15 | 11.0° | 53.5° |
| C13 | C11 | C12 | H14 | 131.8° | 66.5° |
| C11 | C13 | H18 | H17 | 117.4° | 120.0° |
| C11 | C13 | C2 | H1 | 150.5° | 62.2° |
| C12 | C11 | N1 | H2 | 121.2° | 120.0° |
| C12 | C11 | N1 | C4 | 177.6° | 178.3° |
| C11 | C12 | O1 | H15 | 119.6° | 120.0° |
| C11 | C12 | O1 | H14 | 119.6° | 120.0° |
| C12 | C11 | N1 | C5 | 20.6° | 54.1° |
| C11 | C12 | H15 | H14 | 121.0° | 120.0° |
| C12 | C11 | C13 | H18 | 90.7° | 59.2° |
| C12 | C11 | C13 | H17 | 27.7° | 60.8° |
| C11 | C12 | O1 | H16 | 180.0° | 180.0° |
| C11 | N1 | C4 | C5 | 159.6° | 124.1° |
| N1 | C11 | C12 | O1 | 126.9° | 66.4° |
| C11 | N1 | C5 | N2 | 69.8° | 62.6° |
| C11 | N1 | C5 | C8 | 112.0° | 117.3° |
| N1 | C11 | C12 | H15 | 113.5° | 173.6° |
| N1 | C11 | C12 | H14 | 7.3° | 53.6° |
| N1 | C11 | C13 | H18 | 142.0° | 60.8° |
| N1 | C11 | C13 | H17 | 99.6° | 179.1° |
| C11 | N1 | C4 | H8 | 163.3° | 178.3° |
| C11 | N1 | C4 | H9 | 78.1° | 58.3° |
| C4 | N1 | C5 | N2 | 134.8° | 61.6° |
| C4 | N1 | C5 | C8 | 43.3° | 118.4° |
| N1 | C4 | C3 | H6 | 135.8° | 60.7° |
| N1 | C4 | C3 | H7 | 105.8° | 179.1° |
| C4 | N1 | C11 | H2 | 56.4° | 58.2° |
| N1 | C4 | H8 | H9 | 117.9° | 120.0° |
| O1 | C12 | H15 | H14 | 121.1° | 120.0° |
| O1 | C12 | C11 | H2 | 5.5° | 53.6° |
| N1 | C5 | N2 | C8 | 178.3° | 179.9° |
| N1 | C5 | C8 | C9 | 1.1° | 0.1° |
| N1 | C5 | N2 | C6 | 179.4° | 179.9° |
| N1 | C5 | C8 | C7 | 179.0° | 180.0° |
| C5 | N1 | C11 | H2 | 100.5° | 65.9° |
| C5 | N1 | C4 | H8 | 37.2° | 54.2° |
| C5 | N1 | C4 | H9 | 81.5° | 65.8° |
| N2 | C5 | C8 | C9 | 179.3° | 179.9° |
| N2 | C5 | C8 | C7 | 0.9° | 0.0° |
| C5 | N2 | C6 | N3 | 0.8° | 0.1° |
| C5 | N2 | C6 | H10 | 179.2° | 179.9° |
| C5 | C8 | C9 | C7 | 179.9° | 179.9° |
| C5 | C8 | C9 | C10 | 179.7° | 180.0° |
| C8 | C5 | N2 | C6 | 1.1° | 0.0° |
| C5 | C8 | C7 | N4 | 179.7° | 179.9° |
| C5 | C8 | C7 | N3 | 0.2° | 0.0° |
| C5 | C8 | C9 | H11 | 0.4° | 0.1° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | N4 | 0.1° | 0.1° |
| C9 | C8 | C7 | N4 | 0.2° | 0.0° |
| C9 | C8 | C7 | N3 | 179.8° | 179.9° |
| C8 | C9 | C10 | H12 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C9 | C10 | N4 | H12 | 180.0° | 180.0° |
| C9 | C10 | N4 | C7 | 0.0° | 0.1° |
| C9 | C10 | N4 | H13 | 180.0° | 179.9° |
| N2 | C6 | N3 | H10 | 180.0° | 179.9° |
| N2 | C6 | N3 | C7 | 0.1° | 0.2° |
| C8 | C7 | N4 | C10 | 0.2° | 0.1° |
| C8 | C7 | N3 | C6 | 0.1° | 0.1° |
| C8 | C7 | N4 | N3 | 179.9° | 179.9° |
| C7 | C8 | C9 | H11 | 179.7° | 180.0° |
| C8 | C7 | N4 | H13 | 179.8° | 179.9° |
| C10 | N4 | C7 | H13 | 180.0° | 179.8° |
| C10 | N4 | C7 | N3 | 179.9° | 179.9° |
| N4 | C10 | C9 | H11 | 179.8° | 180.0° |
| C6 | N3 | C7 | N4 | 180.0° | 180.0° |
| C7 | N4 | C10 | H12 | 180.0° | 180.0° |
| C7 | N3 | C6 | H10 | 179.9° | 180.0° |
| N3 | C7 | N4 | H13 | 0.1° | 0.2° |
| H6 | C3 | C2 | H1 | 68.9° | 177.8° |
| H6 | C3 | C4 | H8 | 15.2° | 59.3° |
| H6 | C3 | C4 | H9 | 103.5° | 179.3° |
| H7 | C3 | C2 | H1 | 49.4° | 57.7° |
| H7 | C3 | C4 | H8 | 133.5° | 60.9° |
| H7 | C3 | C4 | H9 | 14.9° | 59.1° |
| H11 | C9 | C10 | H12 | 0.2° | 0.0° |
| H15 | C12 | C11 | H2 | 125.2° | 66.4° |
| H15 | C12 | O1 | H16 | 60.4° | 60.0° |
| H14 | C12 | C11 | H2 | 114.1° | 173.6° |
| H14 | C12 | O1 | H16 | 60.4° | 60.0° |
| H5 | C1 | H4 | H3 | 120.0° | 119.9° |
| H5 | C1 | C2 | H1 | 61.8° | 179.8° |
| H4 | C1 | C2 | H1 | 58.1° | 59.9° |
| H3 | C1 | C2 | H1 | 178.1° | 60.2° |
| H12 | C10 | N4 | H13 | 0.0° | 0.1° |
| H2 | C11 | C13 | H18 | 23.5° | 179.2° |
| H2 | C11 | C13 | H17 | 141.9° | 59.2° |
| H18 | C13 | C2 | H1 | 29.7° | 177.8° |
| H17 | C13 | C2 | H1 | 88.7° | 57.7° |
