A1E6C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C17 | doub | 1.30Å | 1.26Å | |
| N5 | C17 | sing | 1.37Å | 1.26Å | |
| C17 | N4 | sing | 1.38Å | 1.47Å | |
| N4 | C16 | sing | 1.35Å | 1.47Å | |
| C16 | C11 | sing | 1.47Å | 1.56Å | |
| C16 | O1 | doub | 1.22Å | 1.18Å | |
| C12 | C11 | sing | 1.41Å | 1.43Å | Aromatic |
| C12 | N3 | doub | 1.30Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | N2 | sing | 1.35Å | 1.41Å | Aromatic |
| C10 | C13 | sing | 1.51Å | 1.55Å | |
| N2 | C1 | sing | 1.40Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.56Å | |
| C13 | C15 | sing | 1.53Å | 1.56Å | |
| C14 | C15 | sing | 1.53Å | 1.48Å | |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | N1 | doub | 1.34Å | 1.35Å | Aromatic |
| C9 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| N6 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C17 | N5 | 118.0° | 120.0° |
| N6 | C17 | N4 | 117.7° | 120.0° |
| C17 | N6 | H16 | 112.0° | 120.0° |
| N5 | C17 | N4 | 124.4° | 120.0° |
| C17 | N5 | H14 | 120.0° | 120.0° |
| C17 | N5 | H15 | 120.0° | 120.0° |
| C17 | N4 | C16 | 146.6° | 120.0° |
| C17 | N4 | H13 | 106.7° | 120.0° |
| N4 | C16 | C11 | 128.2° | 120.0° |
| N4 | C16 | O1 | 114.8° | 120.0° |
| C16 | N4 | H13 | 106.7° | 120.0° |
| C11 | C16 | O1 | 117.0° | 120.0° |
| C16 | C11 | C12 | 130.0° | 126.4° |
| C16 | C11 | C10 | 122.9° | 126.5° |
| C11 | C12 | N3 | 109.1° | 108.1° |
| C12 | C11 | C10 | 107.1° | 107.1° |
| C11 | C12 | H4 | 125.4° | 125.9° |
| C12 | N3 | N2 | 106.7° | 108.9° |
| N3 | C12 | H4 | 125.4° | 126.0° |
| C11 | C10 | N2 | 109.2° | 107.4° |
| C11 | C10 | C13 | 125.3° | 126.3° |
| N3 | N2 | C10 | 108.0° | 108.4° |
| N3 | N2 | C1 | 126.0° | 125.8° |
| N2 | C10 | C13 | 125.5° | 126.3° |
| C10 | N2 | C1 | 126.0° | 125.8° |
| C10 | C13 | C14 | 132.7° | 117.5° |
| C10 | C13 | C15 | 129.3° | 117.5° |
| C10 | C13 | H1 | 109.6° | 115.6° |
| N2 | C1 | C6 | 118.2° | 120.3° |
| N2 | C1 | C2 | 122.1° | 120.3° |
| C14 | C13 | C15 | 56.5° | 60.0° |
| C13 | C14 | C15 | 61.7° | 60.0° |
| C14 | C13 | H1 | 109.4° | 117.5° |
| C13 | C14 | H5 | 119.7° | 117.5° |
| C13 | C14 | H6 | 119.7° | 117.5° |
| C13 | C15 | C14 | 61.8° | 60.0° |
| C15 | C13 | H1 | 109.4° | 117.5° |
| C13 | C15 | H2 | 119.7° | 117.5° |
| C13 | C15 | H3 | 119.7° | 117.5° |
| C14 | C15 | H2 | 119.7° | 117.5° |
| C14 | C15 | H3 | 119.7° | 117.5° |
| C15 | C14 | H5 | 119.7° | 117.5° |
| C15 | C14 | H6 | 119.7° | 117.5° |
| C6 | C1 | C2 | 119.8° | 119.3° |
| C1 | C6 | C5 | 121.4° | 120.6° |
| C1 | C6 | H9 | 119.3° | 119.7° |
| C1 | C2 | C7 | 123.6° | 121.3° |
| C1 | C2 | C3 | 118.9° | 119.6° |
| C6 | C5 | C4 | 120.6° | 121.2° |
| C6 | C5 | H8 | 119.7° | 119.4° |
| C5 | C6 | H9 | 119.3° | 119.6° |
| C2 | C7 | C8 | 120.2° | 118.2° |
| C7 | C2 | C3 | 117.5° | 119.1° |
| C2 | C7 | H10 | 119.9° | 120.9° |
| C7 | C8 | C9 | 118.7° | 119.9° |
| C8 | C7 | H10 | 119.9° | 120.9° |
| C7 | C8 | H11 | 120.6° | 120.1° |
| C2 | C3 | C4 | 119.8° | 119.2° |
| C2 | C3 | N1 | 122.2° | 119.8° |
| C5 | C4 | C3 | 119.6° | 120.0° |
| C5 | C4 | H7 | 120.2° | 120.0° |
| C4 | C5 | H8 | 119.7° | 119.4° |
| C8 | C9 | N1 | 124.6° | 121.7° |
| C9 | C8 | H11 | 120.7° | 120.0° |
| C8 | C9 | H12 | 117.7° | 119.2° |
| C4 | C3 | N1 | 118.0° | 121.0° |
| C3 | C4 | H7 | 120.2° | 120.0° |
| C3 | N1 | C9 | 116.8° | 121.3° |
| N1 | C9 | H12 | 117.7° | 119.1° |
| H2 | C15 | H3 | 109.5° | 115.6° |
| H5 | C14 | H6 | 109.5° | 115.5° |
| H14 | N5 | H15 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C17 | N5 | N4 | 180.0° | 180.0° |
| N6 | C17 | N4 | C16 | 179.6° | 173.6° |
| N6 | C17 | N4 | H13 | 0.4° | 6.3° |
| N6 | C17 | N5 | H14 | 179.9° | 152.0° |
| N6 | C17 | N5 | H15 | 0.0° | 28.1° |
| N5 | C17 | N4 | C16 | 0.4° | 6.4° |
| N5 | C17 | N4 | H13 | 179.6° | 173.6° |
| C17 | N5 | H14 | H15 | 180.0° | 180.0° |
| N5 | C17 | N6 | H16 | 180.0° | 180.0° |
| C17 | N4 | C16 | H13 | 180.0° | 180.0° |
| C17 | N4 | C16 | C11 | 0.5° | 173.9° |
| C17 | N4 | C16 | O1 | 179.9° | 6.1° |
| N4 | C17 | N5 | H14 | 0.0° | 28.0° |
| N4 | C17 | N5 | H15 | 180.0° | 152.0° |
| N4 | C17 | N6 | H16 | 0.0° | 0.0° |
| N4 | C16 | C11 | O1 | 179.6° | 180.0° |
| N4 | C16 | C11 | C12 | 3.4° | 5.3° |
| N4 | C16 | C11 | C10 | 176.5° | 174.7° |
| C16 | C11 | C12 | C10 | 180.0° | 180.0° |
| C16 | C11 | C12 | N3 | 179.9° | 180.0° |
| C16 | C11 | C10 | N2 | 179.7° | 180.0° |
| C16 | C11 | C10 | C13 | 0.5° | 0.2° |
| C16 | C11 | C12 | H4 | 0.1° | 0.0° |
| C11 | C16 | N4 | H13 | 179.4° | 6.1° |
| O1 | C16 | C11 | C12 | 177.0° | 174.7° |
| O1 | C16 | C11 | C10 | 3.0° | 5.3° |
| O1 | C16 | N4 | H13 | 0.1° | 173.9° |
| C11 | C12 | N3 | H4 | 180.0° | 180.0° |
| C11 | C12 | N3 | N2 | 0.4° | 0.0° |
| C12 | C11 | C10 | N2 | 0.3° | 0.0° |
| C12 | C11 | C10 | C13 | 179.6° | 179.8° |
| N3 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | N3 | N2 | C10 | 0.6° | 0.0° |
| C12 | N3 | N2 | C1 | 179.4° | 179.8° |
| C11 | C10 | N2 | N3 | 0.6° | 0.0° |
| C11 | C10 | N2 | C13 | 179.2° | 179.8° |
| C11 | C10 | N2 | C1 | 179.4° | 179.8° |
| C11 | C10 | C13 | C14 | 60.6° | 63.0° |
| C11 | C10 | C13 | C15 | 138.2° | 131.6° |
| C11 | C10 | C13 | H1 | 83.4° | 82.6° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| N3 | N2 | C10 | C1 | 178.8° | 179.7° |
| N3 | N2 | C10 | C13 | 179.8° | 179.8° |
| N3 | N2 | C1 | C6 | 87.3° | 131.3° |
| N3 | N2 | C1 | C2 | 92.6° | 49.0° |
| N2 | N3 | C12 | H4 | 179.6° | 180.0° |
| N2 | C10 | C13 | C14 | 118.5° | 116.8° |
| N2 | C10 | C13 | C15 | 40.9° | 48.2° |
| C10 | N2 | C1 | C6 | 91.2° | 49.0° |
| C10 | N2 | C1 | C2 | 88.9° | 130.7° |
| N2 | C10 | C13 | H1 | 97.5° | 97.6° |
| C13 | C10 | N2 | C1 | 1.4° | 0.0° |
| C10 | C13 | C14 | C15 | 115.0° | 107.5° |
| C10 | C13 | C14 | H1 | 144.1° | 145.0° |
| C10 | C13 | C15 | H1 | 138.5° | 145.1° |
| C10 | C13 | C15 | H2 | 129.4° | 145.0° |
| C10 | C13 | C15 | H3 | 10.7° | 0.1° |
| C10 | C13 | C14 | H5 | 5.1° | 0.0° |
| C10 | C13 | C14 | H6 | 135.1° | 145.0° |
| N2 | C1 | C6 | C2 | 179.9° | 179.7° |
| N2 | C1 | C6 | C5 | 179.9° | 179.7° |
| N2 | C1 | C2 | C7 | 0.0° | 0.3° |
| N2 | C1 | C2 | C3 | 180.0° | 179.7° |
| N2 | C1 | C6 | H9 | 0.1° | 0.2° |
| C14 | C13 | C15 | H1 | 100.9° | 107.4° |
| C13 | C14 | C15 | H5 | 109.9° | 107.5° |
| C13 | C14 | C15 | H6 | 110.0° | 107.5° |
| C14 | C13 | C15 | H2 | 110.0° | 107.5° |
| C14 | C13 | C15 | H3 | 110.0° | 107.6° |
| C13 | C14 | H5 | H6 | 143.9° | 145.7° |
| C13 | C15 | H2 | H3 | 143.8° | 145.6° |
| C14 | C15 | H2 | H3 | 143.8° | 145.8° |
| C15 | C14 | H5 | H6 | 143.8° | 145.7° |
| C1 | C6 | C5 | H9 | 180.0° | 179.9° |
| C6 | C1 | C2 | C7 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | H8 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | C2 | C7 | C3 | 180.0° | 179.9° |
| C1 | C2 | C7 | C8 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | N1 | 180.0° | 179.9° |
| C2 | C1 | C6 | H9 | 179.8° | 179.9° |
| C1 | C2 | C7 | H10 | 0.1° | 0.1° |
| C6 | C5 | C4 | H8 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H7 | 179.9° | 179.9° |
| C2 | C7 | C8 | H10 | 180.0° | 179.9° |
| C2 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C2 | C3 | C4 | 180.0° | 180.0° |
| C7 | C2 | C3 | N1 | 0.0° | 0.1° |
| C2 | C7 | C8 | H11 | 179.9° | 179.9° |
| C8 | C7 | C2 | C3 | 0.1° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | N1 | 0.1° | 0.0° |
| C7 | C8 | C9 | H12 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | N1 | 180.0° | 179.9° |
| C2 | C3 | N1 | C9 | 0.0° | 0.1° |
| C2 | C3 | C4 | H7 | 180.0° | 179.9° |
| C3 | C2 | C7 | H10 | 180.0° | 180.0° |
| C5 | C4 | C3 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 180.0° | 179.9° |
| C4 | C5 | C6 | H9 | 179.8° | 179.9° |
| C8 | C9 | N1 | C3 | 0.1° | 0.1° |
| C8 | C9 | N1 | H12 | 180.0° | 179.9° |
| C9 | C8 | C7 | H10 | 179.9° | 179.9° |
| C4 | C3 | N1 | C9 | 180.0° | 180.0° |
| C3 | C4 | C5 | H8 | 179.9° | 180.0° |
| N1 | C3 | C4 | H7 | 0.0° | 0.0° |
| C3 | N1 | C9 | H12 | 179.9° | 180.0° |
| N1 | C9 | C8 | H11 | 179.9° | 179.9° |
| H1 | C13 | C15 | H2 | 9.1° | 0.1° |
| H1 | C13 | C15 | H3 | 149.1° | 145.0° |
| H1 | C13 | C14 | H5 | 149.2° | 144.9° |
| H1 | C13 | C14 | H6 | 9.0° | 0.0° |
| H2 | C15 | C14 | H5 | 140.1° | 145.0° |
| H2 | C15 | C14 | H6 | 0.0° | 0.0° |
| H3 | C15 | C14 | H5 | 0.0° | 0.1° |
| H3 | C15 | C14 | H6 | 140.1° | 145.1° |
| H7 | C4 | C5 | H8 | 0.1° | 0.0° |
| H8 | C5 | C6 | H9 | 0.2° | 0.1° |
| H10 | C7 | C8 | H11 | 0.1° | 0.0° |
| H11 | C8 | C9 | H12 | 0.1° | 0.0° |
