A1BAR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.57Å | |
| C2 | C13 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C13 | N1 | sing | 1.47Å | 1.49Å | |
| C6 | C5 | sing | 1.53Å | 1.60Å | |
| C6 | O1 | sing | 1.43Å | 1.41Å | |
| C5 | N1 | sing | 1.47Å | 1.51Å | |
| N1 | C7 | sing | 1.38Å | 1.44Å | |
| C11 | C10 | sing | 1.46Å | 1.47Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.39Å | Aromatic |
| C7 | C10 | doub | 1.40Å | 1.45Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.44Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| N2 | C8 | doub | 1.32Å | 1.37Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C9 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 115.6° | 109.2° |
| C3 | C2 | C1 | 110.3° | 109.5° |
| C3 | C2 | C13 | 113.2° | 109.3° |
| C2 | C3 | H7 | 107.9° | 109.6° |
| C2 | C3 | H6 | 107.9° | 109.5° |
| C3 | C2 | H1 | 108.0° | 109.5° |
| C3 | C4 | C5 | 117.0° | 109.3° |
| C4 | C3 | H7 | 107.9° | 109.5° |
| C4 | C3 | H6 | 107.9° | 109.5° |
| C3 | C4 | H9 | 107.6° | 109.5° |
| C3 | C4 | H8 | 107.6° | 109.5° |
| C1 | C2 | C13 | 109.2° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C2 | C1 | H5 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H1 | 107.8° | 109.5° |
| C2 | C13 | N1 | 117.4° | 109.5° |
| C2 | C13 | H17 | 107.4° | 109.4° |
| C2 | C13 | H18 | 107.4° | 109.5° |
| C13 | C2 | H1 | 108.1° | 109.5° |
| C4 | C5 | C6 | 108.9° | 109.5° |
| C4 | C5 | N1 | 116.4° | 109.5° |
| C5 | C4 | H9 | 107.6° | 109.5° |
| C5 | C4 | H8 | 107.6° | 109.5° |
| C4 | C5 | H2 | 107.5° | 109.5° |
| C13 | N1 | C5 | 119.9° | 111.3° |
| C13 | N1 | C7 | 119.0° | 111.0° |
| N1 | C13 | H17 | 107.5° | 109.4° |
| N1 | C13 | H18 | 107.4° | 109.5° |
| C5 | C6 | O1 | 112.2° | 109.4° |
| C6 | C5 | N1 | 108.4° | 109.5° |
| C5 | C6 | H11 | 108.8° | 109.5° |
| C5 | C6 | H10 | 108.8° | 109.5° |
| C6 | C5 | H2 | 107.1° | 109.5° |
| O1 | C6 | H11 | 108.8° | 109.5° |
| O1 | C6 | H10 | 108.8° | 109.5° |
| C6 | O1 | H12 | 109.5° | 113.9° |
| C5 | N1 | C7 | 120.7° | 111.0° |
| N1 | C5 | H2 | 108.2° | 109.4° |
| N1 | C7 | C10 | 123.3° | 120.9° |
| N1 | C7 | N2 | 118.1° | 120.8° |
| C10 | C11 | C12 | 107.3° | 106.8° |
| C11 | C10 | C7 | 141.7° | 135.1° |
| C11 | C10 | C9 | 104.5° | 106.2° |
| C10 | C11 | H14 | 126.4° | 126.6° |
| C11 | C12 | N4 | 108.0° | 109.8° |
| C11 | C12 | H15 | 126.0° | 125.1° |
| C12 | C11 | H14 | 126.4° | 126.6° |
| C10 | C7 | N2 | 118.5° | 118.3° |
| C7 | C10 | C9 | 113.7° | 118.7° |
| C7 | N2 | C8 | 121.1° | 121.0° |
| C10 | C9 | N4 | 107.8° | 107.2° |
| C10 | C9 | N3 | 126.8° | 118.5° |
| C12 | N4 | C9 | 112.4° | 110.0° |
| N4 | C12 | H15 | 126.0° | 125.0° |
| C12 | N4 | H16 | 123.8° | 125.0° |
| N2 | C8 | N3 | 125.2° | 122.8° |
| N2 | C8 | H13 | 117.4° | 118.6° |
| N4 | C9 | N3 | 125.4° | 134.3° |
| C9 | N4 | H16 | 123.8° | 125.0° |
| C9 | N3 | C8 | 114.6° | 120.7° |
| N3 | C8 | H13 | 117.4° | 118.7° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H11 | C6 | H10 | 109.4° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H5 | C1 | H3 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.5° |
| H9 | C4 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H7 | 120.9° | 120.0° |
| C2 | C3 | C4 | H6 | 120.9° | 119.9° |
| C3 | C2 | C1 | C13 | 125.0° | 119.9° |
| C3 | C2 | C1 | H1 | 117.8° | 120.1° |
| C3 | C2 | C13 | H1 | 119.6° | 120.0° |
| C2 | C3 | C4 | C5 | 37.1° | 57.7° |
| C3 | C2 | C13 | N1 | 41.6° | 59.1° |
| C2 | C3 | H7 | H6 | 117.2° | 120.1° |
| C3 | C2 | C1 | H4 | 180.0° | 60.0° |
| C3 | C2 | C1 | H5 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C13 | H17 | 162.8° | 60.8° |
| C3 | C2 | C13 | H18 | 79.5° | 179.2° |
| C2 | C3 | C4 | H9 | 158.2° | 62.3° |
| C2 | C3 | C4 | H8 | 84.0° | 177.6° |
| C4 | C3 | C2 | C1 | 79.6° | 177.6° |
| C4 | C3 | C2 | C13 | 43.1° | 57.7° |
| C3 | C4 | C5 | H9 | 121.1° | 120.0° |
| C3 | C4 | C5 | H8 | 121.1° | 119.9° |
| C3 | C4 | C5 | C6 | 95.3° | 179.2° |
| C3 | C4 | C5 | N1 | 27.5° | 59.2° |
| C4 | C3 | H7 | H6 | 117.2° | 120.2° |
| C4 | C3 | C2 | H1 | 162.7° | 62.4° |
| C3 | C4 | H9 | H8 | 116.6° | 120.1° |
| C3 | C4 | C5 | H2 | 149.0° | 60.8° |
| C1 | C2 | C13 | H1 | 117.1° | 120.0° |
| C1 | C2 | C13 | N1 | 81.7° | 179.1° |
| C1 | C2 | C3 | H7 | 159.5° | 62.5° |
| C1 | C2 | C3 | H6 | 41.3° | 57.7° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H3 | 120.0° | 119.9° |
| C2 | C1 | H5 | H3 | 120.0° | 120.0° |
| C1 | C2 | C13 | H17 | 39.5° | 59.2° |
| C1 | C2 | C13 | H18 | 157.2° | 60.8° |
| C2 | C13 | N1 | H17 | 121.1° | 119.9° |
| C2 | C13 | N1 | H18 | 121.1° | 120.1° |
| C2 | C13 | N1 | C5 | 34.0° | 61.7° |
| C2 | C13 | N1 | C7 | 139.2° | 174.2° |
| C13 | C2 | C3 | H7 | 77.7° | 177.6° |
| C13 | C2 | C3 | H6 | 164.0° | 62.3° |
| C13 | C2 | C1 | H4 | 55.0° | 179.8° |
| C13 | C2 | C1 | H5 | 65.0° | 60.1° |
| C13 | C2 | C1 | H3 | 175.0° | 59.9° |
| C2 | C13 | H17 | H18 | 116.4° | 120.0° |
| C4 | C5 | N1 | C13 | 26.1° | 61.7° |
| C4 | C5 | C6 | N1 | 127.5° | 120.0° |
| C4 | C5 | C6 | H2 | 116.0° | 120.0° |
| C4 | C5 | C6 | O1 | 171.6° | 55.8° |
| C4 | C5 | N1 | H2 | 121.1° | 120.0° |
| C4 | C5 | N1 | C7 | 146.9° | 174.1° |
| C5 | C4 | C3 | H7 | 83.8° | 177.6° |
| C5 | C4 | C3 | H6 | 157.9° | 62.2° |
| C4 | C5 | C6 | H11 | 51.2° | 64.2° |
| C4 | C5 | C6 | H10 | 68.0° | 175.8° |
| C5 | C4 | H9 | H8 | 116.6° | 120.1° |
| C13 | N1 | C5 | C6 | 97.0° | 178.2° |
| C13 | N1 | C5 | C7 | 173.0° | 124.2° |
| C13 | N1 | C7 | C10 | 26.3° | 114.6° |
| C13 | N1 | C7 | N2 | 152.5° | 65.4° |
| N1 | C13 | H17 | H18 | 116.4° | 120.0° |
| N1 | C13 | C2 | H1 | 161.2° | 60.8° |
| C13 | N1 | C5 | H2 | 147.2° | 58.3° |
| C5 | C6 | O1 | H11 | 120.4° | 120.0° |
| C5 | C6 | O1 | H10 | 120.4° | 119.9° |
| C6 | C5 | N1 | H2 | 115.8° | 120.0° |
| C6 | C5 | N1 | C7 | 90.0° | 54.1° |
| C5 | C6 | H11 | H10 | 118.8° | 120.0° |
| C6 | C5 | C4 | H9 | 25.8° | 59.2° |
| C6 | C5 | C4 | H8 | 143.6° | 60.9° |
| C5 | C6 | O1 | H12 | 180.0° | 180.0° |
| O1 | C6 | C5 | N1 | 44.1° | 64.2° |
| O1 | C6 | H11 | H10 | 118.7° | 120.0° |
| O1 | C6 | C5 | H2 | 72.4° | 175.8° |
| C5 | N1 | C7 | C10 | 160.6° | 121.2° |
| C5 | N1 | C7 | N2 | 20.5° | 58.9° |
| N1 | C5 | C6 | H11 | 76.3° | 175.8° |
| N1 | C5 | C6 | H10 | 164.5° | 55.7° |
| C5 | N1 | C13 | H17 | 155.1° | 58.2° |
| C5 | N1 | C13 | H18 | 87.2° | 178.2° |
| N1 | C5 | C4 | H9 | 148.6° | 60.8° |
| N1 | C5 | C4 | H8 | 93.5° | 179.1° |
| N1 | C7 | C10 | C11 | 2.5° | 0.0° |
| N1 | C7 | C10 | N2 | 178.9° | 180.0° |
| N1 | C7 | C10 | C9 | 179.4° | 180.0° |
| N1 | C7 | N2 | C8 | 179.8° | 179.9° |
| C7 | N1 | C13 | H17 | 18.0° | 65.9° |
| C7 | N1 | C13 | H18 | 99.7° | 54.1° |
| C7 | N1 | C5 | H2 | 25.8° | 65.9° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C11 | C10 | C7 | C9 | 178.1° | 180.0° |
| C11 | C10 | C7 | N2 | 178.6° | 180.0° |
| C10 | C11 | C12 | N4 | 0.2° | 0.0° |
| C11 | C10 | C9 | N4 | 0.5° | 0.0° |
| C11 | C10 | C9 | N3 | 178.8° | 180.0° |
| C10 | C11 | C12 | H15 | 179.8° | 180.0° |
| C12 | C11 | C10 | C7 | 178.4° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C11 | C12 | N4 | H15 | 180.0° | 179.9° |
| C11 | C12 | N4 | C9 | 0.5° | 0.0° |
| C11 | C12 | N4 | H16 | 179.4° | 180.0° |
| C10 | C7 | N2 | C8 | 0.9° | 0.0° |
| C7 | C10 | C9 | N4 | 179.3° | 180.0° |
| C7 | C10 | C9 | N3 | 0.1° | 0.0° |
| C7 | C10 | C11 | H14 | 1.6° | 0.0° |
| N2 | C7 | C10 | C9 | 0.6° | 0.0° |
| C7 | N2 | C8 | N3 | 0.7° | 0.0° |
| C7 | N2 | C8 | H13 | 179.3° | 180.0° |
| C10 | C9 | N4 | C12 | 0.7° | 0.0° |
| C10 | C9 | N4 | N3 | 179.3° | 180.0° |
| C10 | C9 | N3 | C8 | 0.2° | 0.1° |
| C9 | C10 | C11 | H14 | 179.8° | 179.9° |
| C10 | C9 | N4 | H16 | 179.3° | 180.0° |
| C12 | N4 | C9 | H16 | 180.0° | 180.0° |
| C12 | N4 | C9 | N3 | 178.7° | 179.9° |
| N4 | C12 | C11 | H14 | 179.8° | 179.9° |
| N2 | C8 | N3 | C9 | 0.1° | 0.0° |
| N2 | C8 | N3 | H13 | 180.0° | 180.0° |
| N4 | C9 | N3 | C8 | 179.4° | 180.0° |
| C9 | N4 | C12 | H15 | 179.5° | 180.0° |
| C9 | N3 | C8 | H13 | 179.9° | 179.9° |
| N3 | C9 | N4 | H16 | 1.4° | 0.0° |
| H7 | C3 | C2 | H1 | 41.9° | 57.6° |
| H7 | C3 | C4 | H9 | 37.3° | 57.6° |
| H7 | C3 | C4 | H8 | 155.1° | 62.5° |
| H6 | C3 | C2 | H1 | 76.4° | 177.7° |
| H6 | C3 | C4 | H9 | 81.0° | 177.8° |
| H6 | C3 | C4 | H8 | 36.9° | 57.7° |
| H11 | C6 | C5 | H2 | 167.2° | 55.8° |
| H11 | C6 | O1 | H12 | 59.6° | 60.1° |
| H10 | C6 | C5 | H2 | 48.1° | 64.2° |
| H10 | C6 | O1 | H12 | 59.6° | 60.0° |
| H15 | C12 | C11 | H14 | 0.2° | 0.0° |
| H15 | C12 | N4 | H16 | 0.6° | 0.1° |
| H4 | C1 | H5 | H3 | 120.0° | 120.1° |
| H4 | C1 | C2 | H1 | 62.2° | 60.1° |
| H5 | C1 | C2 | H1 | 177.8° | 60.0° |
| H3 | C1 | C2 | H1 | 57.8° | 180.0° |
| H17 | C13 | C2 | H1 | 77.6° | 179.2° |
| H18 | C13 | C2 | H1 | 40.1° | 59.2° |
| H9 | C4 | C5 | H2 | 89.9° | 179.2° |
| H8 | C4 | C5 | H2 | 27.9° | 59.1° |
