A1BCE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C13 | sing | 1.53Å | 1.56Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C12 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.60Å | |
| C4 | O2 | sing | 1.43Å | 1.39Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C6 | sing | 1.38Å | 1.40Å | |
| C6 | C7 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | N4 | sing | 1.33Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.46Å | 1.43Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.38Å | Aromatic |
| C7 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| N4 | C11 | doub | 1.32Å | 1.37Å | Aromatic |
| C9 | N2 | sing | 1.37Å | 1.40Å | Aromatic |
| C10 | N2 | sing | 1.37Å | 1.39Å | Aromatic |
| C10 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C13 | 109.7° | 109.5° |
| O1 | C1 | C2 | 107.4° | 109.4° |
| C1 | O1 | H2 | 109.5° | 114.0° |
| O1 | C1 | H1 | 110.3° | 109.5° |
| C13 | C1 | C2 | 112.7° | 109.5° |
| C1 | C13 | C12 | 116.1° | 109.5° |
| C13 | C1 | H1 | 108.3° | 109.5° |
| C1 | C13 | H17 | 107.8° | 109.5° |
| C1 | C13 | H16 | 107.8° | 109.5° |
| C1 | C2 | C3 | 112.2° | 109.5° |
| C2 | C1 | H1 | 108.5° | 109.5° |
| C1 | C2 | H4 | 108.8° | 109.5° |
| C1 | C2 | H3 | 108.8° | 109.4° |
| C13 | C12 | C4 | 115.8° | 109.5° |
| C13 | C12 | H15 | 107.9° | 109.5° |
| C13 | C12 | H14 | 107.8° | 109.5° |
| C12 | C13 | H17 | 107.8° | 109.5° |
| C12 | C13 | H16 | 107.8° | 109.4° |
| C2 | C3 | C4 | 114.1° | 109.5° |
| C3 | C2 | H4 | 108.8° | 109.4° |
| C3 | C2 | H3 | 108.8° | 109.5° |
| C2 | C3 | H5 | 108.3° | 109.5° |
| C2 | C3 | H6 | 108.3° | 109.5° |
| C3 | C4 | C12 | 108.7° | 109.4° |
| C3 | C4 | C5 | 110.6° | 109.5° |
| C3 | C4 | O2 | 111.5° | 109.5° |
| C4 | C3 | H5 | 108.3° | 109.5° |
| C4 | C3 | H6 | 108.3° | 109.5° |
| C12 | C4 | C5 | 112.4° | 109.5° |
| C12 | C4 | O2 | 105.4° | 109.5° |
| C4 | C12 | H15 | 107.9° | 109.4° |
| C4 | C12 | H14 | 107.9° | 109.5° |
| C5 | C4 | O2 | 108.1° | 109.5° |
| C4 | C5 | N1 | 118.3° | 109.4° |
| C4 | C5 | H7 | 107.2° | 109.5° |
| C4 | C5 | H8 | 107.2° | 109.5° |
| C4 | O2 | H18 | 109.5° | 114.0° |
| C5 | N1 | C6 | 125.7° | 120.0° |
| N1 | C5 | H7 | 107.2° | 109.5° |
| N1 | C5 | H8 | 107.2° | 109.5° |
| C5 | N1 | H9 | 105.3° | 120.0° |
| N1 | C6 | C7 | 121.4° | 120.8° |
| N1 | C6 | N4 | 119.2° | 120.8° |
| C6 | N1 | H9 | 105.3° | 120.0° |
| C7 | C6 | N4 | 119.3° | 118.3° |
| C6 | C7 | C8 | 138.8° | 135.1° |
| C6 | C7 | C10 | 115.6° | 118.7° |
| C6 | N4 | C11 | 117.8° | 121.0° |
| C7 | C8 | C9 | 108.2° | 106.8° |
| C8 | C7 | C10 | 105.6° | 106.2° |
| C7 | C8 | H10 | 125.9° | 126.5° |
| C8 | C9 | N2 | 109.4° | 109.8° |
| C9 | C8 | H10 | 125.9° | 126.6° |
| C8 | C9 | H11 | 125.3° | 125.1° |
| C7 | C10 | N2 | 109.2° | 107.1° |
| C7 | C10 | N3 | 126.6° | 118.5° |
| N4 | C11 | N3 | 129.6° | 122.7° |
| N4 | C11 | H13 | 115.2° | 118.7° |
| C9 | N2 | C10 | 107.6° | 110.1° |
| N2 | C9 | H11 | 125.3° | 125.1° |
| C9 | N2 | H12 | 126.2° | 125.0° |
| N2 | C10 | N3 | 124.3° | 134.3° |
| C10 | N2 | H12 | 126.2° | 125.0° |
| C10 | N3 | C11 | 111.1° | 120.8° |
| N3 | C11 | H13 | 115.2° | 118.7° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H15 | C12 | H14 | 109.5° | 109.5° |
| H17 | C13 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C13 | C2 | 119.6° | 120.0° |
| O1 | C1 | C13 | H1 | 120.4° | 120.0° |
| O1 | C1 | C2 | H1 | 119.2° | 120.0° |
| O1 | C1 | C13 | C12 | 161.1° | 60.0° |
| O1 | C1 | C2 | C3 | 115.6° | 60.0° |
| O1 | C1 | C2 | H4 | 124.0° | 180.0° |
| O1 | C1 | C2 | H3 | 4.8° | 60.0° |
| O1 | C1 | C13 | H17 | 40.1° | 60.0° |
| O1 | C1 | C13 | H16 | 77.9° | 179.9° |
| C13 | C1 | C2 | H1 | 119.9° | 120.0° |
| C1 | C13 | C12 | H17 | 121.0° | 120.0° |
| C1 | C13 | C12 | H16 | 121.0° | 120.0° |
| C13 | C1 | C2 | C3 | 5.2° | 60.0° |
| C1 | C13 | C12 | C4 | 39.7° | 60.0° |
| C13 | C1 | O1 | H2 | 180.0° | 180.0° |
| C13 | C1 | C2 | H4 | 115.2° | 60.0° |
| C13 | C1 | C2 | H3 | 125.7° | 180.0° |
| C1 | C13 | C12 | H15 | 160.7° | 180.0° |
| C1 | C13 | C12 | H14 | 81.2° | 60.0° |
| C1 | C13 | H17 | H16 | 117.0° | 120.0° |
| C2 | C1 | C13 | C12 | 41.5° | 60.0° |
| C1 | C2 | C3 | H4 | 120.4° | 120.0° |
| C1 | C2 | C3 | H3 | 120.4° | 120.0° |
| C1 | C2 | C3 | C4 | 56.4° | 60.0° |
| C2 | C1 | O1 | H2 | 57.2° | 60.0° |
| C1 | C2 | H4 | H3 | 118.7° | 120.0° |
| C1 | C2 | C3 | H5 | 177.1° | 180.0° |
| C1 | C2 | C3 | H6 | 64.2° | 60.1° |
| C2 | C1 | C13 | H17 | 79.5° | 180.0° |
| C2 | C1 | C13 | H16 | 162.5° | 60.0° |
| C13 | C12 | C4 | C3 | 8.8° | 60.0° |
| C13 | C12 | C4 | H15 | 120.9° | 120.0° |
| C13 | C12 | C4 | H14 | 120.9° | 120.0° |
| C13 | C12 | C4 | C5 | 131.5° | NaN° |
| C13 | C12 | C4 | O2 | 110.9° | 60.0° |
| C12 | C13 | C1 | H1 | 78.5° | 180.0° |
| C13 | C12 | H15 | H14 | 117.1° | 120.0° |
| C12 | C13 | H17 | H16 | 117.0° | 120.0° |
| C2 | C3 | C4 | H5 | 120.7° | 120.0° |
| C2 | C3 | C4 | H6 | 120.7° | 120.0° |
| C2 | C3 | C4 | C12 | 57.7° | 60.0° |
| C2 | C3 | C4 | C5 | 178.5° | 180.0° |
| C2 | C3 | C4 | O2 | 58.1° | 60.0° |
| C3 | C2 | C1 | H1 | 125.2° | 180.0° |
| C3 | C2 | H4 | H3 | 118.7° | 120.0° |
| C2 | C3 | H5 | H6 | 117.9° | 120.0° |
| C3 | C4 | C12 | C5 | 122.7° | 120.0° |
| C3 | C4 | C12 | O2 | 119.7° | 120.0° |
| C3 | C4 | C5 | O2 | 122.4° | 120.0° |
| C3 | C4 | C5 | N1 | 169.0° | 180.0° |
| C4 | C3 | C2 | H4 | 64.0° | 60.0° |
| C4 | C3 | C2 | H3 | 176.8° | 180.0° |
| C4 | C3 | H5 | H6 | 117.9° | 120.0° |
| C3 | C4 | C5 | H7 | 69.8° | 60.0° |
| C3 | C4 | C5 | H8 | 47.7° | 60.0° |
| C3 | C4 | C12 | H15 | 112.1° | 180.0° |
| C3 | C4 | C12 | H14 | 129.7° | 60.0° |
| C3 | C4 | O2 | H18 | 180.0° | 180.0° |
| C12 | C4 | C5 | O2 | 115.9° | 120.0° |
| C12 | C4 | C5 | N1 | 47.3° | 60.0° |
| C12 | C4 | C3 | H5 | 178.4° | 180.0° |
| C12 | C4 | C3 | H6 | 63.0° | 60.0° |
| C12 | C4 | C5 | H7 | 168.5° | 180.0° |
| C12 | C4 | C5 | H8 | 74.0° | 60.0° |
| C4 | C12 | H15 | H14 | 117.1° | 120.0° |
| C4 | C12 | C13 | H17 | 81.3° | 180.0° |
| C4 | C12 | C13 | H16 | 160.7° | 59.9° |
| C12 | C4 | O2 | H18 | 62.2° | 60.0° |
| C4 | C5 | N1 | H7 | 121.2° | 120.0° |
| C4 | C5 | N1 | H8 | 121.3° | 120.0° |
| C4 | C5 | N1 | C6 | 83.1° | 180.0° |
| C5 | C4 | C3 | H5 | 57.8° | 60.0° |
| C5 | C4 | C3 | H6 | 60.9° | 60.0° |
| C4 | C5 | H7 | H8 | 116.0° | 120.0° |
| C5 | C4 | C12 | H15 | 10.6° | 60.0° |
| C5 | C4 | C12 | H14 | 107.5° | 60.0° |
| C4 | C5 | N1 | H9 | 154.8° | 0.0° |
| C5 | C4 | O2 | H18 | 58.2° | 60.0° |
| O2 | C4 | C5 | N1 | 68.6° | 60.0° |
| O2 | C4 | C3 | H5 | 62.6° | 60.0° |
| O2 | C4 | C3 | H6 | 178.8° | 180.0° |
| O2 | C4 | C5 | H7 | 52.6° | 60.0° |
| O2 | C4 | C5 | H8 | 170.1° | 180.0° |
| O2 | C4 | C12 | H15 | 128.2° | 60.0° |
| O2 | C4 | C12 | H14 | 10.0° | 180.0° |
| C5 | N1 | C6 | H9 | 122.2° | 180.0° |
| C5 | N1 | C6 | C7 | 165.2° | 180.0° |
| C5 | N1 | C6 | N4 | 14.4° | 0.3° |
| N1 | C5 | H7 | H8 | 116.0° | 120.0° |
| N1 | C6 | C7 | N4 | 179.6° | 179.7° |
| N1 | C6 | C7 | C8 | 0.1° | 0.3° |
| N1 | C6 | C7 | C10 | 179.9° | 179.7° |
| N1 | C6 | N4 | C11 | 180.0° | 179.8° |
| C6 | N1 | C5 | H7 | 38.2° | 60.0° |
| C6 | N1 | C5 | H8 | 155.7° | 60.0° |
| C6 | C7 | C8 | C10 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.8° | 180.0° |
| C7 | C6 | N4 | C11 | 0.4° | 0.1° |
| C6 | C7 | C10 | N2 | 180.0° | 180.0° |
| C6 | C7 | C10 | N3 | 0.1° | 0.1° |
| C6 | C7 | C8 | H10 | 0.2° | 0.1° |
| C7 | C6 | N1 | H9 | 43.0° | 0.0° |
| N4 | C6 | C7 | C8 | 179.7° | 180.0° |
| N4 | C6 | C7 | C10 | 0.3° | 0.0° |
| C6 | N4 | C11 | N3 | 0.3° | 0.1° |
| C6 | N4 | C11 | H13 | 179.7° | 180.0° |
| N4 | C6 | N1 | H9 | 136.6° | 179.7° |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | N2 | 0.3° | 0.0° |
| C8 | C7 | C10 | N2 | 0.1° | 0.0° |
| C8 | C7 | C10 | N3 | 180.0° | 179.9° |
| C7 | C8 | C9 | H11 | 179.7° | 180.0° |
| C9 | C8 | C7 | C10 | 0.2° | 0.0° |
| C8 | C9 | N2 | H11 | 180.0° | 180.0° |
| C8 | C9 | N2 | C10 | 0.3° | 0.0° |
| C8 | C9 | N2 | H12 | 179.6° | 180.0° |
| C7 | C10 | N2 | C9 | 0.2° | 0.0° |
| C7 | C10 | N2 | N3 | 179.9° | 179.9° |
| C7 | C10 | N3 | C11 | 0.1° | 0.1° |
| C10 | C7 | C8 | H10 | 179.9° | 179.9° |
| C7 | C10 | N2 | H12 | 179.7° | 179.9° |
| N4 | C11 | N3 | C10 | 0.0° | 0.0° |
| N4 | C11 | N3 | H13 | 180.0° | 179.9° |
| C9 | N2 | C10 | H12 | 180.0° | 180.0° |
| C9 | N2 | C10 | N3 | 179.9° | 179.9° |
| N2 | C9 | C8 | H10 | 179.7° | 179.9° |
| N2 | C10 | N3 | C11 | 179.8° | 179.9° |
| C10 | N2 | C9 | H11 | 179.7° | 180.0° |
| C10 | N3 | C11 | H13 | 179.9° | 179.9° |
| N3 | C10 | N2 | H12 | 0.2° | 0.1° |
| H2 | O1 | C1 | H1 | 60.8° | 60.0° |
| H1 | C1 | C2 | H4 | 4.8° | 60.0° |
| H1 | C1 | C2 | H3 | 114.4° | 60.0° |
| H1 | C1 | C13 | H17 | 160.5° | 60.0° |
| H1 | C1 | C13 | H16 | 42.5° | 60.1° |
| H4 | C2 | C3 | H5 | 56.7° | 60.0° |
| H4 | C2 | C3 | H6 | 175.3° | 180.0° |
| H3 | C2 | C3 | H5 | 62.5° | 60.0° |
| H3 | C2 | C3 | H6 | 56.2° | 59.9° |
| H7 | C5 | N1 | H9 | 84.0° | 120.0° |
| H8 | C5 | N1 | H9 | 33.5° | 120.0° |
| H10 | C8 | C9 | H11 | 0.3° | 0.0° |
| H15 | C12 | C13 | H17 | 39.7° | 60.0° |
| H15 | C12 | C13 | H16 | 78.4° | 60.0° |
| H14 | C12 | C13 | H17 | 157.8° | 60.0° |
| H14 | C12 | C13 | H16 | 39.8° | 180.0° |
| H11 | C9 | N2 | H12 | 0.4° | 0.1° |
