A1EC7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C3 | sing | 1.53Å | 1.50Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | C1 | sing | 1.51Å | 1.46Å | |
| N2 | C1 | sing | 1.34Å | 1.35Å | Aromatic |
| N2 | C2 | doub | 1.31Å | 1.36Å | Aromatic |
| C1 | N1 | doub | 1.30Å | 1.35Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.49Å | |
| C2 | O1 | sing | 1.34Å | 1.32Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| O2 | C8 | doub | 1.21Å | 1.20Å | |
| C8 | N3 | sing | 1.35Å | 1.37Å | |
| N3 | C10 | sing | 1.47Å | 1.45Å | |
| N3 | C9 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C14 | C11 | doub | 1.34Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.47Å | 1.41Å | Aromatic |
| C11 | O3 | sing | 1.34Å | 1.32Å | Aromatic |
| O3 | C12 | sing | 1.34Å | 1.32Å | Aromatic |
| C13 | C16 | sing | 1.47Å | 1.50Å | |
| C13 | C12 | doub | 1.37Å | 1.41Å | Aromatic |
| C16 | O5 | doub | 1.22Å | 1.24Å | |
| C16 | O4 | sing | 1.35Å | 1.25Å | |
| C12 | C15 | sing | 1.51Å | 1.49Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| O4 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C5 | C4 | 59.9° | 60.0° |
| C5 | C3 | C4 | 60.0° | 60.0° |
| C5 | C3 | C1 | 114.4° | 117.6° |
| C5 | C3 | H3 | 118.0° | 117.5° |
| C3 | C5 | H15 | 120.0° | 117.5° |
| C3 | C5 | H16 | 120.0° | 117.5° |
| C5 | C4 | C3 | 60.1° | 60.0° |
| C5 | C4 | H1 | 120.0° | 117.5° |
| C5 | C4 | H2 | 120.0° | 117.5° |
| C4 | C5 | H15 | 120.0° | 117.5° |
| C4 | C5 | H16 | 120.0° | 117.6° |
| C4 | C3 | C1 | 114.1° | 117.5° |
| C3 | C4 | H1 | 120.0° | 117.5° |
| C3 | C4 | H2 | 120.0° | 117.5° |
| C4 | C3 | H3 | 118.1° | 117.5° |
| C3 | C1 | N2 | 129.4° | 126.3° |
| C3 | C1 | N1 | 122.6° | 126.2° |
| C1 | C3 | H3 | 118.8° | 115.5° |
| C1 | N2 | C2 | 104.3° | 105.6° |
| N2 | C1 | N1 | 108.0° | 107.4° |
| N2 | C2 | C6 | 123.8° | 126.6° |
| N2 | C2 | O1 | 111.8° | 106.9° |
| C1 | N1 | O1 | 109.8° | 110.2° |
| C6 | C2 | O1 | 124.4° | 126.5° |
| C2 | C6 | C7 | 113.3° | 109.5° |
| C2 | C6 | H10 | 108.5° | 109.5° |
| C2 | C6 | H11 | 108.5° | 109.5° |
| C2 | O1 | N1 | 106.1° | 109.8° |
| C6 | C7 | C8 | 116.5° | 109.5° |
| C6 | C7 | H4 | 107.7° | 109.5° |
| C6 | C7 | H5 | 107.7° | 109.5° |
| C7 | C6 | H10 | 108.5° | 109.5° |
| C7 | C6 | H11 | 108.5° | 109.5° |
| C7 | C8 | O2 | 119.2° | 120.0° |
| C7 | C8 | N3 | 119.2° | 120.0° |
| C8 | C7 | H4 | 107.7° | 109.5° |
| C8 | C7 | H5 | 107.7° | 109.4° |
| O2 | C8 | N3 | 121.6° | 120.0° |
| C8 | N3 | C10 | 122.7° | 120.0° |
| C8 | N3 | C9 | 120.3° | 120.0° |
| C10 | N3 | C9 | 116.9° | 120.0° |
| N3 | C10 | C11 | 119.4° | 109.5° |
| N3 | C10 | H17 | 106.9° | 109.5° |
| N3 | C10 | H18 | 106.9° | 109.5° |
| N3 | C9 | H7 | 109.5° | 109.4° |
| N3 | C9 | H8 | 109.5° | 109.5° |
| N3 | C9 | H9 | 109.5° | 109.5° |
| C10 | C11 | C14 | 126.7° | 125.5° |
| C10 | C11 | O3 | 123.2° | 125.4° |
| C11 | C10 | H17 | 106.9° | 109.5° |
| C11 | C10 | H18 | 106.9° | 109.5° |
| C11 | C14 | C13 | 104.6° | 106.0° |
| C14 | C11 | O3 | 110.1° | 109.1° |
| C11 | C14 | H6 | 127.7° | 127.0° |
| C14 | C13 | C16 | 122.7° | 127.3° |
| C14 | C13 | C12 | 106.5° | 105.6° |
| C13 | C14 | H6 | 127.7° | 127.0° |
| C11 | O3 | C12 | 109.8° | 110.9° |
| O3 | C12 | C13 | 109.0° | 108.4° |
| O3 | C12 | C15 | 123.6° | 125.8° |
| C16 | C13 | C12 | 130.8° | 127.2° |
| C13 | C16 | O5 | 117.2° | 120.0° |
| C13 | C16 | O4 | 122.8° | 120.0° |
| C13 | C12 | C15 | 127.4° | 125.8° |
| O5 | C16 | O4 | 120.1° | 120.0° |
| C16 | O4 | H19 | 109.5° | 117.0° |
| C12 | C15 | H12 | 109.5° | 109.5° |
| C12 | C15 | H13 | 109.5° | 109.5° |
| C12 | C15 | H14 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 115.6° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H9 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.4° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H14 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.4° |
| H15 | C5 | H16 | 109.5° | 115.5° |
| H17 | C10 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C5 | C4 | H15 | 109.4° | 107.5° |
| C3 | C5 | C4 | H16 | 109.5° | 107.5° |
| C5 | C3 | C4 | C1 | 105.3° | 107.6° |
| C5 | C3 | C4 | H3 | 107.9° | 107.5° |
| C5 | C3 | C1 | H3 | 146.9° | 145.8° |
| C5 | C3 | C1 | N2 | 93.7° | 171.1° |
| C5 | C3 | C1 | N1 | 86.8° | 8.6° |
| C3 | C5 | C4 | H1 | 109.5° | 107.5° |
| C3 | C5 | C4 | H2 | 109.5° | 107.4° |
| C3 | C5 | H15 | H16 | 144.8° | 145.7° |
| C5 | C4 | H1 | H2 | 144.7° | 145.8° |
| C4 | C5 | H15 | H16 | 144.8° | 145.7° |
| C4 | C3 | C1 | H3 | 146.6° | 145.6° |
| C4 | C3 | C1 | N2 | 160.1° | 120.2° |
| C4 | C3 | C1 | N1 | 20.3° | 60.0° |
| C3 | C4 | H1 | H2 | 144.7° | 145.6° |
| C3 | C1 | N2 | N1 | 179.6° | 179.8° |
| C3 | C1 | N2 | C2 | 179.8° | 179.7° |
| C3 | C1 | N1 | O1 | 179.8° | 180.0° |
| C1 | C3 | C4 | H1 | 145.2° | 0.0° |
| C1 | C3 | C4 | H2 | 4.2° | 144.9° |
| C1 | C3 | C5 | H15 | 145.7° | 0.0° |
| C1 | C3 | C5 | H16 | 4.6° | 145.0° |
| C1 | N2 | C2 | C6 | 179.8° | 179.9° |
| C1 | N2 | C2 | O1 | 0.2° | 0.2° |
| N2 | C1 | N1 | O1 | 0.1° | 0.2° |
| N2 | C1 | C3 | H3 | 53.3° | 25.4° |
| C2 | N2 | C1 | N1 | 0.2° | 0.0° |
| N2 | C2 | C6 | O1 | 179.6° | 179.5° |
| N2 | C2 | O1 | N1 | 0.2° | 0.4° |
| N2 | C2 | C6 | C7 | 175.0° | 89.5° |
| N2 | C2 | C6 | H10 | 64.4° | 150.5° |
| N2 | C2 | C6 | H11 | 54.4° | 30.5° |
| C1 | N1 | O1 | C2 | 0.0° | 0.4° |
| N1 | C1 | C3 | H3 | 126.2° | 154.4° |
| C6 | C2 | O1 | N1 | 179.8° | 180.0° |
| C2 | C6 | C7 | H10 | 120.5° | 120.0° |
| C2 | C6 | C7 | H11 | 120.6° | 120.0° |
| C2 | C6 | C7 | C8 | 64.2° | 180.0° |
| C2 | C6 | C7 | H4 | 56.9° | 60.0° |
| C2 | C6 | C7 | H5 | 174.8° | 60.0° |
| C2 | C6 | H10 | H11 | 118.3° | 120.0° |
| O1 | C2 | C6 | C7 | 4.6° | 90.0° |
| O1 | C2 | C6 | H10 | 116.0° | 30.0° |
| O1 | C2 | C6 | H11 | 125.1° | 149.9° |
| C6 | C7 | C8 | H4 | 121.0° | 120.0° |
| C6 | C7 | C8 | H5 | 121.0° | 120.0° |
| C6 | C7 | C8 | O2 | 20.8° | 0.0° |
| C6 | C7 | C8 | N3 | 159.5° | 180.0° |
| C6 | C7 | H4 | H5 | 116.8° | 120.0° |
| C7 | C6 | H10 | H11 | 118.3° | 120.0° |
| C7 | C8 | O2 | N3 | 179.7° | 180.0° |
| C7 | C8 | N3 | C10 | 1.6° | 180.0° |
| C7 | C8 | N3 | C9 | 179.9° | 0.0° |
| C8 | C7 | H4 | H5 | 116.8° | 119.9° |
| C8 | C7 | C6 | H10 | 175.3° | 60.0° |
| C8 | C7 | C6 | H11 | 56.4° | 60.0° |
| O2 | C8 | N3 | C10 | 178.7° | 0.0° |
| O2 | C8 | N3 | C9 | 0.2° | 180.0° |
| O2 | C8 | C7 | H4 | 141.8° | 120.0° |
| O2 | C8 | C7 | H5 | 100.2° | 120.0° |
| C8 | N3 | C10 | C9 | 178.6° | 179.9° |
| C8 | N3 | C10 | C11 | 101.1° | 90.0° |
| N3 | C8 | C7 | H4 | 38.5° | 60.0° |
| N3 | C8 | C7 | H5 | 79.5° | 60.0° |
| C8 | N3 | C9 | H7 | 180.0° | 90.0° |
| C8 | N3 | C9 | H8 | 60.0° | 150.0° |
| C8 | N3 | C9 | H9 | 60.0° | 30.0° |
| C8 | N3 | C10 | H17 | 137.5° | 30.0° |
| C8 | N3 | C10 | H18 | 20.3° | 150.0° |
| N3 | C10 | C11 | H17 | 121.4° | 120.0° |
| N3 | C10 | C11 | H18 | 121.4° | 120.0° |
| N3 | C10 | C11 | C14 | 21.3° | 89.9° |
| N3 | C10 | C11 | O3 | 159.0° | 90.0° |
| C10 | N3 | C9 | H7 | 1.4° | 90.1° |
| C10 | N3 | C9 | H8 | 121.4° | 30.0° |
| C10 | N3 | C9 | H9 | 118.6° | 150.0° |
| N3 | C10 | H17 | H18 | 115.5° | 120.0° |
| C9 | N3 | C10 | C11 | 80.3° | 90.0° |
| N3 | C9 | H7 | H8 | 120.0° | 120.0° |
| N3 | C9 | H7 | H9 | 120.0° | 120.0° |
| N3 | C9 | H8 | H9 | 120.0° | 120.0° |
| C9 | N3 | C10 | H17 | 41.1° | 150.0° |
| C9 | N3 | C10 | H18 | 158.3° | 30.1° |
| C10 | C11 | C14 | O3 | 179.7° | 179.9° |
| C10 | C11 | C14 | C13 | 179.2° | 179.9° |
| C10 | C11 | O3 | C12 | 179.2° | 180.0° |
| C10 | C11 | C14 | H6 | 0.8° | 0.0° |
| C11 | C10 | H17 | H18 | 115.5° | 120.0° |
| C11 | C14 | C13 | H6 | 180.0° | 179.9° |
| C14 | C11 | O3 | C12 | 0.5° | 0.1° |
| C11 | C14 | C13 | C16 | 179.8° | 179.7° |
| C11 | C14 | C13 | C12 | 0.3° | 0.2° |
| C14 | C11 | C10 | H17 | 142.7° | 150.1° |
| C14 | C11 | C10 | H18 | 100.1° | 30.1° |
| C13 | C14 | C11 | O3 | 0.5° | 0.0° |
| C14 | C13 | C12 | O3 | 0.1° | 0.3° |
| C14 | C13 | C16 | C12 | 179.3° | 179.9° |
| C14 | C13 | C16 | O5 | 29.6° | 180.0° |
| C14 | C13 | C16 | O4 | 150.1° | 0.1° |
| C14 | C13 | C12 | C15 | 179.7° | 180.0° |
| C11 | O3 | C12 | C13 | 0.2° | 0.3° |
| C11 | O3 | C12 | C15 | 180.0° | 180.0° |
| O3 | C11 | C14 | H6 | 179.5° | 180.0° |
| O3 | C11 | C10 | H17 | 37.6° | 30.0° |
| O3 | C11 | C10 | H18 | 79.6° | 150.0° |
| O3 | C12 | C13 | C16 | 179.5° | 179.7° |
| O3 | C12 | C13 | C15 | 179.8° | 179.7° |
| O3 | C12 | C15 | H12 | 0.0° | 90.3° |
| O3 | C12 | C15 | H13 | 120.0° | 29.7° |
| O3 | C12 | C15 | H14 | 120.0° | 149.6° |
| C13 | C16 | O5 | O4 | 179.8° | 180.0° |
| C16 | C13 | C12 | C15 | 0.3° | 0.1° |
| C16 | C13 | C14 | H6 | 0.2° | 0.2° |
| C13 | C16 | O4 | H19 | 179.7° | 179.9° |
| C12 | C13 | C16 | O5 | 149.7° | 0.1° |
| C12 | C13 | C16 | O4 | 30.6° | 180.0° |
| C12 | C13 | C14 | H6 | 179.7° | 179.9° |
| C13 | C12 | C15 | H12 | 179.7° | 90.0° |
| C13 | C12 | C15 | H13 | 60.2° | 150.0° |
| C13 | C12 | C15 | H14 | 59.8° | 30.1° |
| O5 | C16 | O4 | H19 | 0.0° | 0.0° |
| C12 | C15 | H12 | H13 | 120.0° | 120.0° |
| C12 | C15 | H12 | H14 | 120.0° | 120.0° |
| C12 | C15 | H13 | H14 | 120.0° | 119.9° |
| H1 | C4 | C3 | H3 | 1.6° | 144.9° |
| H1 | C4 | C5 | H15 | 0.0° | 0.0° |
| H1 | C4 | C5 | H16 | 141.1° | 145.0° |
| H2 | C4 | C3 | H3 | 142.6° | 0.0° |
| H2 | C4 | C5 | H15 | 141.0° | 145.1° |
| H2 | C4 | C5 | H16 | 0.0° | 0.1° |
| H3 | C3 | C5 | H15 | 1.5° | 145.0° |
| H3 | C3 | C5 | H16 | 142.6° | 0.1° |
| H4 | C7 | C6 | H10 | 63.7° | 60.0° |
| H4 | C7 | C6 | H11 | 177.4° | 180.0° |
| H5 | C7 | C6 | H10 | 54.3° | 180.0° |
| H5 | C7 | C6 | H11 | 64.6° | 60.0° |
| H7 | C9 | H8 | H9 | 120.0° | 120.0° |
| H12 | C15 | H13 | H14 | 120.0° | 120.0° |
