A1BAQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C2 | sing | 1.53Å | 1.58Å | |
| C13 | C11 | sing | 1.53Å | 1.58Å | |
| O1 | C12 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | C1 | sing | 1.53Å | 1.57Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C11 | C12 | sing | 1.53Å | 1.60Å | |
| C11 | N1 | sing | 1.47Å | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.50Å | |
| N1 | C5 | sing | 1.38Å | 1.51Å | |
| C5 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.46Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.46Å | 1.47Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.45Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.34Å | Aromatic |
| C6 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| O1 | H16 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C13 | C11 | 118.9° | 109.2° |
| C13 | C2 | C3 | 114.0° | 109.2° |
| C13 | C2 | C1 | 109.5° | 109.6° |
| C13 | C2 | H1 | 107.5° | 109.6° |
| C2 | C13 | H17 | 107.0° | 109.5° |
| C2 | C13 | H18 | 107.1° | 109.6° |
| C13 | C11 | C12 | 109.9° | 109.5° |
| C13 | C11 | N1 | 111.0° | 109.6° |
| C13 | C11 | H2 | 107.0° | 109.4° |
| C11 | C13 | H17 | 107.1° | 109.5° |
| C11 | C13 | H18 | 107.1° | 109.5° |
| O1 | C12 | C11 | 108.9° | 109.5° |
| C12 | O1 | H16 | 109.5° | 114.0° |
| O1 | C12 | H14 | 109.6° | 109.5° |
| O1 | C12 | H15 | 109.6° | 109.4° |
| C3 | C2 | C1 | 110.3° | 109.5° |
| C2 | C3 | C4 | 115.9° | 109.3° |
| C3 | C2 | H1 | 107.7° | 109.4° |
| C2 | C3 | H7 | 107.8° | 109.5° |
| C2 | C3 | H6 | 107.8° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.4° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C1 | C2 | H1 | 107.6° | 109.5° |
| C3 | C4 | N1 | 115.2° | 109.6° |
| C4 | C3 | H7 | 107.8° | 109.5° |
| C4 | C3 | H6 | 107.8° | 109.5° |
| C3 | C4 | H9 | 108.0° | 109.4° |
| C3 | C4 | H8 | 108.0° | 109.4° |
| C12 | C11 | N1 | 114.3° | 109.5° |
| C12 | C11 | H2 | 106.8° | 109.4° |
| C11 | C12 | H14 | 109.6° | 109.5° |
| C11 | C12 | H15 | 109.6° | 109.5° |
| C11 | N1 | C4 | 109.1° | 111.2° |
| C11 | N1 | C5 | 128.7° | 111.0° |
| N1 | C11 | H2 | 107.5° | 109.5° |
| C4 | N1 | C5 | 119.1° | 111.0° |
| N1 | C4 | H9 | 108.0° | 109.5° |
| N1 | C4 | H8 | 108.0° | 109.5° |
| N1 | C5 | N2 | 122.3° | 120.9° |
| N1 | C5 | C8 | 121.7° | 120.9° |
| N2 | C5 | C8 | 115.9° | 118.3° |
| C5 | N2 | C6 | 122.1° | 121.0° |
| C5 | C8 | C9 | 139.6° | 135.1° |
| C5 | C8 | C7 | 116.5° | 118.7° |
| N2 | C6 | N3 | 126.1° | 122.8° |
| N2 | C6 | H10 | 117.0° | 118.6° |
| C8 | C9 | C10 | 108.4° | 106.8° |
| C9 | C8 | C7 | 103.9° | 106.2° |
| C8 | C9 | H11 | 125.8° | 126.6° |
| C9 | C10 | N4 | 107.1° | 109.8° |
| C9 | C10 | H12 | 126.5° | 125.1° |
| C10 | C9 | H11 | 125.8° | 126.6° |
| C8 | C7 | N4 | 106.4° | 107.2° |
| C8 | C7 | N3 | 126.4° | 118.5° |
| C10 | N4 | C7 | 114.2° | 110.0° |
| N4 | C10 | H12 | 126.4° | 125.1° |
| C10 | N4 | H13 | 122.9° | 125.0° |
| C6 | N3 | C7 | 113.1° | 120.7° |
| N3 | C6 | H10 | 117.0° | 118.6° |
| N4 | C7 | N3 | 127.2° | 134.3° |
| C7 | N4 | H13 | 122.9° | 125.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.4° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H7 | C3 | H6 | 109.5° | 109.6° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C13 | C11 | H17 | 121.3° | 119.9° |
| C2 | C13 | C11 | H18 | 121.3° | 120.0° |
| C13 | C2 | C3 | C1 | 123.7° | 119.9° |
| C13 | C2 | C3 | H1 | 119.2° | 119.9° |
| C13 | C2 | C1 | H1 | 116.6° | 120.2° |
| C13 | C2 | C3 | C4 | 24.6° | 57.7° |
| C2 | C13 | C11 | C12 | 143.1° | 60.9° |
| C2 | C13 | C11 | N1 | 15.7° | 59.2° |
| C13 | C2 | C1 | H3 | 180.0° | 139.4° |
| C13 | C2 | C1 | H4 | 60.0° | 19.4° |
| C13 | C2 | C1 | H5 | 60.0° | 100.6° |
| C13 | C2 | C3 | H7 | 96.4° | 62.2° |
| C13 | C2 | C3 | H6 | 145.5° | 177.6° |
| C2 | C13 | C11 | H2 | 101.3° | 179.2° |
| C2 | C13 | H17 | H18 | 115.7° | 120.2° |
| C13 | C11 | C12 | O1 | 45.5° | 52.8° |
| C11 | C13 | C2 | C3 | 25.6° | 57.7° |
| C11 | C13 | C2 | C1 | 98.5° | 62.2° |
| C13 | C11 | C12 | N1 | 125.5° | 120.1° |
| C13 | C11 | C12 | H2 | 115.7° | 119.9° |
| C13 | C11 | N1 | H2 | 116.7° | 120.0° |
| C13 | C11 | N1 | C4 | 58.5° | 61.7° |
| C13 | C11 | N1 | C5 | 100.7° | 174.1° |
| C11 | C13 | C2 | H1 | 144.9° | 177.5° |
| C13 | C11 | C12 | H14 | 74.4° | 67.2° |
| C13 | C11 | C12 | H15 | 165.4° | 172.8° |
| C11 | C13 | H17 | H18 | 115.7° | 120.1° |
| O1 | C12 | C11 | H14 | 119.9° | 120.0° |
| O1 | C12 | C11 | H15 | 119.9° | 120.0° |
| O1 | C12 | C11 | N1 | 171.1° | 172.9° |
| O1 | C12 | C11 | H2 | 70.2° | 67.1° |
| O1 | C12 | H14 | H15 | 120.3° | 120.0° |
| C3 | C2 | C1 | H1 | 117.2° | 120.0° |
| C2 | C3 | C4 | H7 | 120.9° | 119.9° |
| C2 | C3 | C4 | H6 | 120.9° | 120.0° |
| C2 | C3 | C4 | N1 | 18.0° | 59.1° |
| C3 | C2 | C1 | H3 | 53.7° | 100.9° |
| C3 | C2 | C1 | H4 | 173.8° | 139.2° |
| C3 | C2 | C1 | H5 | 66.2° | 19.2° |
| C2 | C3 | H7 | H6 | 117.1° | 120.1° |
| C2 | C3 | C4 | H9 | 102.9° | 179.2° |
| C2 | C3 | C4 | H8 | 138.8° | 60.9° |
| C3 | C2 | C13 | H17 | 146.9° | 177.6° |
| C3 | C2 | C13 | H18 | 95.8° | 62.2° |
| C1 | C2 | C3 | C4 | 99.1° | 62.3° |
| C2 | C1 | H3 | H4 | 120.0° | 119.9° |
| C2 | C1 | H3 | H5 | 120.0° | 120.1° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | C3 | H7 | 140.0° | 177.8° |
| C1 | C2 | C3 | H6 | 21.8° | 57.7° |
| C1 | C2 | C13 | H17 | 22.9° | 57.7° |
| C1 | C2 | C13 | H18 | 140.2° | 177.9° |
| C3 | C4 | N1 | C11 | 61.3° | 61.7° |
| C3 | C4 | N1 | H9 | 120.8° | 120.0° |
| C3 | C4 | N1 | H8 | 120.8° | 120.0° |
| C3 | C4 | N1 | C5 | 100.1° | 174.2° |
| C4 | C3 | C2 | H1 | 143.8° | 177.6° |
| C4 | C3 | H7 | H6 | 117.1° | 120.1° |
| C3 | C4 | H9 | H8 | 117.4° | 119.9° |
| C12 | C11 | N1 | H2 | 118.3° | 120.0° |
| C12 | C11 | N1 | C4 | 176.6° | 58.3° |
| C12 | C11 | N1 | C5 | 24.3° | 65.8° |
| C11 | C12 | O1 | H16 | 180.0° | 180.0° |
| C11 | C12 | H14 | H15 | 120.3° | 120.0° |
| C12 | C11 | C13 | H17 | 21.8° | 59.1° |
| C12 | C11 | C13 | H18 | 95.6° | 179.2° |
| C11 | N1 | C4 | C5 | 161.5° | 124.1° |
| C11 | N1 | C5 | N2 | 13.9° | 5.6° |
| C11 | N1 | C5 | C8 | 167.4° | 174.1° |
| C11 | N1 | C4 | H9 | 59.5° | 178.3° |
| C11 | N1 | C4 | H8 | 177.8° | 58.3° |
| N1 | C11 | C12 | H14 | 51.2° | 52.9° |
| N1 | C11 | C12 | H15 | 69.0° | 67.1° |
| N1 | C11 | C13 | H17 | 105.6° | 179.1° |
| N1 | C11 | C13 | H18 | 137.1° | 60.8° |
| C4 | N1 | C5 | N2 | 143.5° | 118.7° |
| C4 | N1 | C5 | C8 | 35.2° | 61.7° |
| N1 | C4 | C3 | H7 | 138.9° | 60.8° |
| N1 | C4 | C3 | H6 | 102.9° | 179.1° |
| N1 | C4 | H9 | H8 | 117.4° | 120.0° |
| C4 | N1 | C11 | H2 | 58.3° | 178.3° |
| N1 | C5 | N2 | C8 | 178.8° | 179.7° |
| N1 | C5 | N2 | C6 | 179.3° | 179.8° |
| N1 | C5 | C8 | C9 | 1.5° | 0.3° |
| N1 | C5 | C8 | C7 | 179.3° | 179.7° |
| C5 | N1 | C4 | H9 | 139.0° | 54.2° |
| C5 | N1 | C4 | H8 | 20.7° | 65.9° |
| C5 | N1 | C11 | H2 | 142.6° | 54.2° |
| N2 | C5 | C8 | C9 | 179.7° | 180.0° |
| N2 | C5 | C8 | C7 | 0.5° | 0.0° |
| C5 | N2 | C6 | N3 | 0.0° | 0.1° |
| C5 | N2 | C6 | H10 | 179.9° | 180.0° |
| C8 | C5 | N2 | C6 | 0.5° | 0.1° |
| C5 | C8 | C9 | C7 | 179.3° | 180.0° |
| C5 | C8 | C9 | C10 | 179.5° | 180.0° |
| C5 | C8 | C7 | N4 | 179.6° | 180.0° |
| C5 | C8 | C7 | N3 | 0.1° | 0.0° |
| C5 | C8 | C9 | H11 | 0.4° | 0.0° |
| N2 | C6 | N3 | H10 | 180.0° | 179.9° |
| N2 | C6 | N3 | C7 | 0.5° | 0.1° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | N4 | 0.3° | 0.1° |
| C9 | C8 | C7 | N4 | 0.1° | 0.0° |
| C9 | C8 | C7 | N3 | 179.5° | 180.0° |
| C8 | C9 | C10 | H12 | 179.7° | 180.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | C10 | N4 | H12 | 180.0° | 179.9° |
| C9 | C10 | N4 | C7 | 0.2° | 0.1° |
| C9 | C10 | N4 | H13 | 179.8° | 179.9° |
| C8 | C7 | N4 | C10 | 0.1° | 0.0° |
| C8 | C7 | N3 | C6 | 0.4° | 0.0° |
| C8 | C7 | N4 | N3 | 179.7° | 180.0° |
| C7 | C8 | C9 | H11 | 179.7° | 180.0° |
| C8 | C7 | N4 | H13 | 180.0° | 180.0° |
| C10 | N4 | C7 | H13 | 180.0° | 180.0° |
| C10 | N4 | C7 | N3 | 179.7° | 180.0° |
| N4 | C10 | C9 | H11 | 179.7° | 180.0° |
| C6 | N3 | C7 | N4 | 180.0° | 180.0° |
| C7 | N4 | C10 | H12 | 179.8° | 180.0° |
| C7 | N3 | C6 | H10 | 179.5° | 179.9° |
| N3 | C7 | N4 | H13 | 0.3° | 0.0° |
| H16 | O1 | C12 | H14 | 60.1° | 60.0° |
| H16 | O1 | C12 | H15 | 60.1° | 60.0° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H3 | C1 | C2 | H1 | 63.5° | 19.2° |
| H4 | C1 | C2 | H1 | 56.6° | 100.8° |
| H5 | C1 | C2 | H1 | 176.6° | 139.2° |
| H1 | C2 | C3 | H7 | 22.8° | 57.7° |
| H1 | C2 | C3 | H6 | 95.3° | 62.4° |
| H1 | C2 | C13 | H17 | 93.7° | 62.5° |
| H1 | C2 | C13 | H18 | 23.5° | 57.6° |
| H7 | C3 | C4 | H9 | 18.0° | 59.3° |
| H7 | C3 | C4 | H8 | 100.3° | 179.2° |
| H6 | C3 | C4 | H9 | 136.2° | 60.9° |
| H6 | C3 | C4 | H8 | 17.9° | 59.1° |
| H12 | C10 | C9 | H11 | 0.3° | 0.0° |
| H12 | C10 | N4 | H13 | 0.2° | 0.0° |
| H2 | C11 | C12 | H14 | 169.9° | 172.9° |
| H2 | C11 | C12 | H15 | 49.7° | 52.9° |
| H2 | C11 | C13 | H17 | 137.3° | 60.8° |
| H2 | C11 | C13 | H18 | 20.0° | 59.3° |
