A1BAX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C13 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.58Å | |
| C7 | N4 | sing | 1.47Å | 1.45Å | |
| C8 | O1 | sing | 1.43Å | 1.41Å | |
| N4 | C6 | sing | 1.38Å | 1.39Å | |
| C1 | C2 | sing | 1.51Å | 1.47Å | |
| C6 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C15 | sing | 1.46Å | 1.45Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.39Å | Aromatic |
| N3 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| O1 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C11 | C10 | 110.9° | 109.5° |
| C14 | C11 | C12 | 110.9° | 109.5° |
| C11 | C14 | H20 | 109.5° | 109.5° |
| C11 | C14 | H21 | 109.5° | 109.5° |
| C11 | C14 | H19 | 109.5° | 109.5° |
| C14 | C11 | H1 | 108.3° | 109.5° |
| C10 | C11 | C12 | 109.9° | 109.5° |
| C11 | C10 | C9 | 114.2° | 109.4° |
| C11 | C10 | H14 | 108.3° | 109.5° |
| C11 | C10 | H13 | 108.3° | 109.5° |
| C10 | C11 | H1 | 108.4° | 109.4° |
| C11 | C12 | C13 | 113.1° | 109.4° |
| C11 | C12 | H15 | 108.6° | 109.5° |
| C11 | C12 | H16 | 108.6° | 109.5° |
| C12 | C11 | H1 | 108.4° | 109.4° |
| C10 | C9 | C8 | 114.6° | 109.4° |
| C10 | C9 | H12 | 108.2° | 109.5° |
| C10 | C9 | H11 | 108.2° | 109.5° |
| C9 | C10 | H14 | 108.3° | 109.4° |
| C9 | C10 | H13 | 108.3° | 109.5° |
| C12 | C13 | C8 | 114.5° | 109.5° |
| C13 | C12 | H15 | 108.6° | 109.5° |
| C13 | C12 | H16 | 108.6° | 109.4° |
| C12 | C13 | H18 | 108.2° | 109.5° |
| C12 | C13 | H17 | 108.2° | 109.5° |
| C9 | C8 | C13 | 109.2° | 109.4° |
| C9 | C8 | C7 | 110.3° | 109.4° |
| C9 | C8 | O1 | 109.3° | 109.5° |
| C8 | C9 | H12 | 108.2° | 109.5° |
| C8 | C9 | H11 | 108.2° | 109.5° |
| C13 | C8 | C7 | 112.1° | 109.5° |
| C13 | C8 | O1 | 108.6° | 109.5° |
| C8 | C13 | H18 | 108.2° | 109.5° |
| C8 | C13 | H17 | 108.2° | 109.4° |
| C8 | C7 | N4 | 118.6° | 109.4° |
| C7 | C8 | O1 | 107.2° | 109.5° |
| C8 | C7 | H9 | 107.2° | 109.5° |
| C8 | C7 | H10 | 107.1° | 109.5° |
| C7 | N4 | C6 | 123.1° | 120.0° |
| N4 | C7 | H9 | 107.1° | 109.5° |
| N4 | C7 | H10 | 107.2° | 109.5° |
| C7 | N4 | H8 | 105.9° | 120.0° |
| C8 | O1 | H22 | 109.5° | 114.0° |
| N4 | C6 | N3 | 117.7° | 120.9° |
| N4 | C6 | C15 | 121.0° | 120.8° |
| C6 | N4 | H8 | 106.0° | 120.0° |
| C1 | C2 | C15 | 130.6° | 126.6° |
| C1 | C2 | C3 | 122.7° | 126.6° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| N3 | C6 | C15 | 121.3° | 118.3° |
| C6 | N3 | C5 | 117.6° | 121.1° |
| C6 | C15 | C2 | 140.3° | 135.1° |
| C6 | C15 | C4 | 114.0° | 118.6° |
| C15 | C2 | C3 | 106.8° | 106.8° |
| C2 | C15 | C4 | 105.8° | 106.2° |
| C2 | C3 | N1 | 109.8° | 109.8° |
| C2 | C3 | H5 | 125.1° | 125.1° |
| N3 | C5 | N2 | 128.2° | 122.7° |
| N3 | C5 | H7 | 115.9° | 118.7° |
| C15 | C4 | N1 | 109.2° | 107.2° |
| C15 | C4 | N2 | 126.6° | 118.5° |
| C3 | N1 | C4 | 108.4° | 110.0° |
| N1 | C3 | H5 | 125.1° | 125.1° |
| C3 | N1 | H6 | 125.8° | 125.0° |
| C5 | N2 | C4 | 112.4° | 120.7° |
| N2 | C5 | H7 | 115.9° | 118.6° |
| N1 | C4 | N2 | 124.2° | 134.3° |
| C4 | N1 | H6 | 125.8° | 125.0° |
| H12 | C9 | H11 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.4° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.5° |
| H20 | C14 | H19 | 109.5° | 109.4° |
| H21 | C14 | H19 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.4° |
| H3 | C1 | H4 | 109.4° | 109.5° |
| H14 | C10 | H13 | 109.5° | 109.5° |
| H18 | C13 | H17 | 109.5° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C11 | C10 | C12 | 123.0° | 120.1° |
| C14 | C11 | C10 | H1 | 118.8° | 120.0° |
| C14 | C11 | C12 | H1 | 118.8° | 120.0° |
| C14 | C11 | C10 | C9 | 174.6° | 60.0° |
| C14 | C11 | C12 | C13 | 174.8° | 60.0° |
| C14 | C11 | C12 | H15 | 54.3° | 60.0° |
| C14 | C11 | C12 | H16 | 64.6° | 180.0° |
| C11 | C14 | H20 | H21 | 120.0° | 120.1° |
| C11 | C14 | H20 | H19 | 120.0° | 120.0° |
| C11 | C14 | H21 | H19 | 120.0° | 120.0° |
| C14 | C11 | C10 | H14 | 64.7° | 60.0° |
| C14 | C11 | C10 | H13 | 53.9° | 180.0° |
| C10 | C11 | C12 | H1 | 118.2° | 119.9° |
| C11 | C10 | C9 | H14 | 120.7° | 120.0° |
| C11 | C10 | C9 | H13 | 120.7° | 120.0° |
| C10 | C11 | C12 | C13 | 51.8° | 60.0° |
| C11 | C10 | C9 | C8 | 52.5° | 60.0° |
| C11 | C10 | C9 | H12 | 68.2° | 180.0° |
| C11 | C10 | C9 | H11 | 173.2° | 60.0° |
| C10 | C11 | C12 | H15 | 68.7° | 180.0° |
| C10 | C11 | C12 | H16 | 172.4° | 59.9° |
| C10 | C11 | C14 | H20 | 180.0° | 60.0° |
| C10 | C11 | C14 | H21 | 60.0° | 180.0° |
| C10 | C11 | C14 | H19 | 60.0° | 60.0° |
| C11 | C10 | H14 | H13 | 117.9° | 120.0° |
| C12 | C11 | C10 | C9 | 51.6° | 60.1° |
| C11 | C12 | C13 | H15 | 120.6° | 120.1° |
| C11 | C12 | C13 | H16 | 120.6° | 120.0° |
| C11 | C12 | C13 | C8 | 53.6° | 60.0° |
| C11 | C12 | H15 | H16 | 118.4° | 120.1° |
| C12 | C11 | C14 | H20 | 57.7° | 180.0° |
| C12 | C11 | C14 | H21 | 62.4° | 59.9° |
| C12 | C11 | C14 | H19 | 177.6° | 60.0° |
| C12 | C11 | C10 | H14 | 172.3° | 180.0° |
| C12 | C11 | C10 | H13 | 69.1° | 60.0° |
| C11 | C12 | C13 | H18 | 174.3° | 60.0° |
| C11 | C12 | C13 | H17 | 67.2° | 180.0° |
| C10 | C9 | C8 | H12 | 120.8° | 120.0° |
| C10 | C9 | C8 | H11 | 120.7° | 120.0° |
| C10 | C9 | C8 | C13 | 49.3° | 60.0° |
| C10 | C9 | C8 | C7 | 74.3° | 180.0° |
| C10 | C9 | C8 | O1 | 168.0° | 60.0° |
| C10 | C9 | H12 | H11 | 117.7° | 120.0° |
| C9 | C10 | H14 | H13 | 117.8° | 120.0° |
| C9 | C10 | C11 | H1 | 66.6° | 180.0° |
| C12 | C13 | C8 | C9 | 50.1° | 60.0° |
| C12 | C13 | C8 | H18 | 120.7° | 120.0° |
| C12 | C13 | C8 | H17 | 120.7° | 120.0° |
| C12 | C13 | C8 | C7 | 72.5° | 180.0° |
| C12 | C13 | C8 | O1 | 169.3° | 60.0° |
| C13 | C12 | H15 | H16 | 118.3° | 119.9° |
| C13 | C12 | C11 | H1 | 66.4° | 179.9° |
| C12 | C13 | H18 | H17 | 117.7° | 120.0° |
| C9 | C8 | C13 | C7 | 122.6° | 120.0° |
| C9 | C8 | C13 | O1 | 119.2° | 120.0° |
| C9 | C8 | C7 | O1 | 119.0° | 120.0° |
| C9 | C8 | C7 | N4 | 163.6° | 180.0° |
| C8 | C9 | H12 | H11 | 117.7° | 120.0° |
| C8 | C9 | C10 | H14 | 173.2° | 180.0° |
| C8 | C9 | C10 | H13 | 68.2° | 60.0° |
| C9 | C8 | C13 | H18 | 170.8° | 60.0° |
| C9 | C8 | C13 | H17 | 70.6° | 180.0° |
| C9 | C8 | C7 | H9 | 75.1° | 60.0° |
| C9 | C8 | C7 | H10 | 42.3° | 60.0° |
| C9 | C8 | O1 | H22 | 180.0° | 180.0° |
| C13 | C8 | C7 | O1 | 119.0° | 120.0° |
| C13 | C8 | C7 | N4 | 41.6° | 60.0° |
| C13 | C8 | C9 | H12 | 71.4° | 180.0° |
| C13 | C8 | C9 | H11 | 170.1° | 60.0° |
| C8 | C13 | C12 | H15 | 67.0° | 179.9° |
| C8 | C13 | C12 | H16 | 174.1° | 60.0° |
| C8 | C13 | H18 | H17 | 117.7° | 119.9° |
| C13 | C8 | C7 | H9 | 162.9° | 180.0° |
| C13 | C8 | C7 | H10 | 79.7° | 60.0° |
| C13 | C8 | O1 | H22 | 60.9° | 60.1° |
| C8 | C7 | N4 | H9 | 121.3° | 120.0° |
| C8 | C7 | N4 | H10 | 121.3° | 120.0° |
| C8 | C7 | N4 | C6 | 72.7° | 179.9° |
| C7 | C8 | C9 | H12 | 164.9° | 60.0° |
| C7 | C8 | C9 | H11 | 46.4° | 60.0° |
| C7 | C8 | C13 | H18 | 48.2° | 60.0° |
| C7 | C8 | C13 | H17 | 166.8° | 60.0° |
| C8 | C7 | H9 | H10 | 115.8° | 120.0° |
| C8 | C7 | N4 | H8 | 165.5° | 0.1° |
| C7 | C8 | O1 | H22 | 60.4° | 60.0° |
| N4 | C7 | C8 | O1 | 77.4° | 60.0° |
| C7 | N4 | C6 | H8 | 121.8° | 179.9° |
| C7 | N4 | C6 | N3 | 4.5° | 0.1° |
| C7 | N4 | C6 | C15 | 174.8° | 180.0° |
| N4 | C7 | H9 | H10 | 115.9° | 120.0° |
| O1 | C8 | C9 | H12 | 47.3° | 60.0° |
| O1 | C8 | C9 | H11 | 71.2° | 180.0° |
| O1 | C8 | C13 | H18 | 70.0° | 180.0° |
| O1 | C8 | C13 | H17 | 48.5° | 60.1° |
| O1 | C8 | C7 | H9 | 43.9° | 60.0° |
| O1 | C8 | C7 | H10 | 161.3° | 180.0° |
| N4 | C6 | N3 | C15 | 179.3° | 179.9° |
| N4 | C6 | C15 | C2 | 0.5° | 0.1° |
| N4 | C6 | N3 | C5 | 179.9° | 179.9° |
| N4 | C6 | C15 | C4 | 179.9° | 180.0° |
| C6 | N4 | C7 | H9 | 48.7° | 60.1° |
| C6 | N4 | C7 | H10 | 166.1° | 60.0° |
| C1 | C2 | C15 | C6 | 0.5° | 0.0° |
| C1 | C2 | C15 | C3 | 179.7° | 180.0° |
| C1 | C2 | C15 | C4 | 179.9° | 180.0° |
| C1 | C2 | C3 | N1 | 179.9° | 180.0° |
| C1 | C2 | C3 | H5 | 0.1° | 0.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.1° |
| N3 | C6 | C15 | C2 | 179.7° | 180.0° |
| N3 | C6 | C15 | C4 | 0.7° | 0.1° |
| C6 | N3 | C5 | N2 | 0.6° | 0.0° |
| C6 | N3 | C5 | H7 | 179.4° | 180.0° |
| N3 | C6 | N4 | H8 | 126.4° | 180.0° |
| C6 | C15 | C2 | C4 | 179.6° | 179.9° |
| C6 | C15 | C2 | C3 | 179.8° | 179.9° |
| C15 | C6 | N3 | C5 | 0.8° | 0.1° |
| C6 | C15 | C4 | N1 | 179.8° | 180.0° |
| C6 | C15 | C4 | N2 | 0.2° | 0.1° |
| C15 | C6 | N4 | H8 | 52.9° | 0.2° |
| C15 | C2 | C3 | N1 | 0.2° | 0.0° |
| C2 | C15 | C4 | N1 | 0.1° | 0.1° |
| C2 | C15 | C4 | N2 | 180.0° | 180.0° |
| C15 | C2 | C3 | H5 | 179.8° | 180.0° |
| C15 | C2 | C1 | H2 | 90.2° | 90.0° |
| C15 | C2 | C1 | H3 | 149.8° | 150.0° |
| C15 | C2 | C1 | H4 | 29.8° | 29.9° |
| C3 | C2 | C15 | C4 | 0.2° | 0.0° |
| C2 | C3 | N1 | H5 | 180.0° | 180.0° |
| C2 | C3 | N1 | C4 | 0.2° | 0.1° |
| C3 | C2 | C1 | H2 | 90.1° | 90.0° |
| C3 | C2 | C1 | H3 | 29.8° | 30.0° |
| C3 | C2 | C1 | H4 | 149.8° | 150.1° |
| C2 | C3 | N1 | H6 | 179.8° | 179.9° |
| N3 | C5 | N2 | H7 | 180.0° | 180.0° |
| N3 | C5 | N2 | C4 | 0.1° | 0.1° |
| C15 | C4 | N1 | C3 | 0.1° | 0.1° |
| C15 | C4 | N2 | C5 | 0.0° | 0.0° |
| C15 | C4 | N1 | N2 | 180.0° | 179.9° |
| C15 | C4 | N1 | H6 | 179.9° | 179.9° |
| C3 | N1 | C4 | H6 | 180.0° | 179.9° |
| C3 | N1 | C4 | N2 | 179.9° | 180.0° |
| C5 | N2 | C4 | N1 | 179.9° | 179.9° |
| C4 | N1 | C3 | H5 | 179.8° | 179.9° |
| C4 | N2 | C5 | H7 | 179.9° | 180.0° |
| N2 | C4 | N1 | H6 | 0.1° | 0.2° |
| H5 | C3 | N1 | H6 | 0.2° | 0.1° |
| H12 | C9 | C10 | H14 | 52.5° | 60.0° |
| H12 | C9 | C10 | H13 | 171.1° | 60.0° |
| H11 | C9 | C10 | H14 | 66.1° | 60.0° |
| H11 | C9 | C10 | H13 | 52.5° | 180.0° |
| H15 | C12 | C11 | H1 | 173.0° | 60.0° |
| H15 | C12 | C13 | H18 | 53.7° | 60.0° |
| H15 | C12 | C13 | H17 | 172.3° | 60.0° |
| H16 | C12 | C11 | H1 | 54.1° | 60.0° |
| H16 | C12 | C13 | H18 | 65.1° | 180.0° |
| H16 | C12 | C13 | H17 | 53.4° | 60.0° |
| H20 | C14 | H21 | H19 | 120.0° | 119.9° |
| H20 | C14 | C11 | H1 | 61.2° | 60.0° |
| H21 | C14 | C11 | H1 | 178.8° | 60.1° |
| H19 | C14 | C11 | H1 | 58.8° | 180.0° |
| H2 | C1 | H3 | H4 | 120.0° | 119.9° |
| H14 | C10 | C11 | H1 | 54.1° | 60.0° |
| H13 | C10 | C11 | H1 | 172.7° | 60.0° |
| H9 | C7 | N4 | H8 | 73.2° | 120.1° |
| H10 | C7 | N4 | H8 | 44.2° | 119.9° |
