A1DNH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C18 | sing | 1.47Å | 1.50Å | |
| N3 | C5 | trip | 1.14Å | 1.17Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C5 | C1 | sing | 1.43Å | 1.41Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C1 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C16 | O2 | sing | 1.43Å | 1.42Å | |
| C4 | N2 | sing | 1.32Å | 1.32Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.31Å | Aromatic |
| O2 | C10 | sing | 1.36Å | 1.34Å | |
| N2 | C3 | doub | 1.33Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | N4 | sing | 1.39Å | 1.37Å | |
| C11 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C6 | sing | 1.40Å | 1.38Å | |
| C9 | C8 | sing | 1.48Å | 1.49Å | |
| C9 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | N6 | doub | 1.31Å | 1.31Å | Aromatic |
| C8 | N5 | sing | 1.36Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.33Å | Aromatic |
| C14 | O1 | sing | 1.36Å | 1.36Å | |
| O1 | C15 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| N7 | H18 | sing | 1.01Å | 1.00Å | |
| N7 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C18 | C17 | 113.6° | 109.5° |
| N7 | C18 | H16 | 108.4° | 109.4° |
| N7 | C18 | H17 | 108.4° | 109.5° |
| C18 | N7 | H18 | 109.5° | 111.0° |
| C18 | N7 | H19 | 109.5° | 111.0° |
| N3 | C5 | C1 | 175.3° | 179.9° |
| C18 | C17 | C16 | 109.2° | 109.4° |
| C18 | C17 | H7 | 109.5° | 109.5° |
| C18 | C17 | H8 | 109.5° | 109.5° |
| C17 | C18 | H16 | 108.4° | 109.5° |
| C17 | C18 | H17 | 108.4° | 109.5° |
| C5 | C1 | C4 | 121.0° | 120.0° |
| C5 | C1 | N1 | 121.2° | 120.1° |
| C17 | C16 | O2 | 107.2° | 109.5° |
| C16 | C17 | H7 | 109.5° | 109.5° |
| C16 | C17 | H8 | 109.6° | 109.4° |
| C17 | C16 | H14 | 110.0° | 109.5° |
| C17 | C16 | H15 | 110.0° | 109.5° |
| C4 | C1 | N1 | 117.7° | 120.0° |
| C1 | C4 | N2 | 120.9° | 119.9° |
| C1 | C4 | H1 | 119.5° | 120.1° |
| C1 | N1 | C2 | 119.6° | 120.0° |
| C16 | O2 | C10 | 122.2° | 117.0° |
| O2 | C16 | H14 | 110.0° | 109.5° |
| O2 | C16 | H15 | 110.1° | 109.4° |
| C4 | N2 | C3 | 119.2° | 120.0° |
| N2 | C4 | H1 | 119.6° | 120.0° |
| N1 | C2 | C3 | 121.2° | 120.1° |
| N1 | C2 | H9 | 119.4° | 119.9° |
| O2 | C10 | C11 | 121.8° | 120.1° |
| O2 | C10 | C9 | 118.3° | 120.1° |
| N2 | C3 | C2 | 121.3° | 120.0° |
| N2 | C3 | N4 | 120.5° | 120.0° |
| C2 | C3 | N4 | 118.2° | 120.0° |
| C3 | C2 | H9 | 119.4° | 120.0° |
| C3 | N4 | C6 | 127.6° | 120.0° |
| C3 | N4 | H10 | 116.2° | 120.0° |
| C10 | C11 | C12 | 121.8° | 120.2° |
| C11 | C10 | C9 | 119.9° | 119.8° |
| C10 | C11 | H12 | 119.1° | 119.9° |
| C11 | C12 | C13 | 120.1° | 120.4° |
| C12 | C11 | H12 | 119.1° | 119.9° |
| C11 | C12 | H13 | 119.9° | 119.8° |
| C10 | C9 | C8 | 120.4° | 120.2° |
| C10 | C9 | C14 | 116.7° | 119.6° |
| C6 | C7 | C8 | 107.4° | 107.8° |
| C7 | C6 | N4 | 132.4° | 125.8° |
| C7 | C6 | N6 | 107.9° | 108.4° |
| C6 | C7 | H2 | 126.3° | 126.1° |
| C7 | C8 | C9 | 131.7° | 126.3° |
| C7 | C8 | N5 | 104.7° | 107.4° |
| C8 | C7 | H2 | 126.3° | 126.1° |
| C12 | C13 | C14 | 117.6° | 120.2° |
| C12 | C13 | H3 | 121.2° | 119.9° |
| C13 | C12 | H13 | 119.9° | 119.8° |
| N4 | C6 | N6 | 119.7° | 125.8° |
| C6 | N4 | H10 | 116.2° | 120.0° |
| C8 | C9 | C14 | 122.9° | 120.2° |
| C9 | C8 | N5 | 123.5° | 126.3° |
| C9 | C14 | C13 | 123.7° | 119.8° |
| C9 | C14 | O1 | 116.8° | 120.1° |
| C6 | N6 | N5 | 107.5° | 108.5° |
| C8 | N5 | N6 | 112.4° | 107.9° |
| C8 | N5 | H11 | 123.8° | 126.1° |
| C13 | C14 | O1 | 119.4° | 120.1° |
| C14 | C13 | H3 | 121.2° | 119.9° |
| N6 | N5 | H11 | 123.8° | 126.0° |
| C14 | O1 | C15 | 117.6° | 117.0° |
| O1 | C15 | H4 | 109.5° | 109.5° |
| O1 | C15 | H5 | 109.5° | 109.5° |
| O1 | C15 | H6 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.4° |
| H4 | C15 | H6 | 109.4° | 109.5° |
| H5 | C15 | H6 | 109.4° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.4° |
| H18 | N7 | H19 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C18 | C17 | H16 | 120.6° | 120.0° |
| N7 | C18 | C17 | H17 | 120.6° | 120.0° |
| N7 | C18 | C17 | C16 | 71.9° | 180.0° |
| N7 | C18 | C17 | H7 | 48.1° | 60.0° |
| N7 | C18 | C17 | H8 | 168.2° | 60.1° |
| N7 | C18 | H16 | H17 | 118.1° | 120.0° |
| C18 | N7 | H18 | H19 | 120.1° | 124.0° |
| N3 | C5 | C1 | C4 | 176.6° | 129.6° |
| N3 | C5 | C1 | N1 | 1.1° | 50.4° |
| C18 | C17 | C16 | H7 | 120.0° | 120.0° |
| C18 | C17 | C16 | H8 | 120.0° | 120.0° |
| C18 | C17 | C16 | O2 | 71.1° | 180.0° |
| C18 | C17 | H7 | H8 | 120.1° | 120.1° |
| C18 | C17 | C16 | H14 | 48.5° | 60.0° |
| C18 | C17 | C16 | H15 | 169.2° | 60.0° |
| C17 | C18 | H16 | H17 | 118.1° | 120.0° |
| C17 | C18 | N7 | H18 | 180.0° | 56.0° |
| C17 | C18 | N7 | H19 | 60.0° | 180.0° |
| C5 | C1 | C4 | N1 | 175.6° | 180.0° |
| C5 | C1 | C4 | N2 | 176.4° | 180.0° |
| C5 | C1 | N1 | C2 | 177.2° | 180.0° |
| C5 | C1 | C4 | H1 | 3.7° | 0.1° |
| C17 | C16 | O2 | H14 | 119.6° | 120.0° |
| C17 | C16 | O2 | H15 | 119.6° | 120.0° |
| C17 | C16 | O2 | C10 | 176.8° | 180.0° |
| C16 | C17 | H7 | H8 | 120.1° | 120.0° |
| C17 | C16 | H14 | H15 | 121.0° | 120.0° |
| C16 | C17 | C18 | H16 | 167.5° | 60.0° |
| C16 | C17 | C18 | H17 | 48.7° | 60.0° |
| C1 | C4 | N2 | H1 | 180.0° | 179.9° |
| C4 | C1 | N1 | C2 | 1.6° | 0.0° |
| C1 | C4 | N2 | C3 | 0.1° | 0.1° |
| N1 | C1 | C4 | N2 | 0.7° | 0.1° |
| C1 | N1 | C2 | C3 | 1.6° | 0.0° |
| N1 | C1 | C4 | H1 | 179.3° | 179.9° |
| C1 | N1 | C2 | H9 | 178.4° | 180.0° |
| C16 | O2 | C10 | C11 | 3.6° | 0.3° |
| C16 | O2 | C10 | C9 | 177.3° | 180.0° |
| O2 | C16 | C17 | H7 | 168.9° | 60.0° |
| O2 | C16 | C17 | H8 | 48.8° | 60.0° |
| O2 | C16 | H14 | H15 | 121.1° | 120.0° |
| C4 | N2 | C3 | C2 | 0.1° | 0.0° |
| C4 | N2 | C3 | N4 | 179.9° | 180.0° |
| N1 | C2 | C3 | N2 | 0.8° | 0.0° |
| N1 | C2 | C3 | H9 | 180.0° | 179.9° |
| N1 | C2 | C3 | N4 | 179.2° | 180.0° |
| O2 | C10 | C11 | C9 | 179.1° | 179.8° |
| O2 | C10 | C11 | C12 | 179.5° | 179.7° |
| O2 | C10 | C9 | C8 | 0.8° | 0.3° |
| O2 | C10 | C9 | C14 | 178.3° | 179.7° |
| O2 | C10 | C11 | H12 | 0.4° | 0.3° |
| C10 | O2 | C16 | H14 | 63.6° | 60.0° |
| C10 | O2 | C16 | H15 | 57.1° | 60.0° |
| N2 | C3 | C2 | N4 | 179.9° | 180.0° |
| N2 | C3 | N4 | C6 | 16.0° | 5.4° |
| C3 | N2 | C4 | H1 | 179.9° | 179.9° |
| N2 | C3 | C2 | H9 | 179.3° | 180.0° |
| N2 | C3 | N4 | H10 | 164.0° | 174.6° |
| C2 | C3 | N4 | C6 | 164.1° | 174.6° |
| C2 | C3 | N4 | H10 | 15.9° | 5.5° |
| C3 | N4 | C6 | C7 | 13.7° | 5.9° |
| C3 | N4 | C6 | H10 | 180.0° | 180.0° |
| C3 | N4 | C6 | N6 | 165.0° | 174.4° |
| N4 | C3 | C2 | H9 | 0.8° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C11 | C10 | C9 | C8 | 178.3° | 180.0° |
| C11 | C10 | C9 | C14 | 0.9° | 0.0° |
| C10 | C11 | C12 | H13 | 179.6° | 180.0° |
| C12 | C11 | C10 | C9 | 0.4° | 0.1° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 2.5° | 0.1° |
| C11 | C12 | C13 | H3 | 177.5° | 180.0° |
| C10 | C9 | C8 | C7 | 8.0° | 134.9° |
| C10 | C9 | C8 | C14 | 177.3° | 180.0° |
| C10 | C9 | C8 | N5 | 168.7° | 45.0° |
| C10 | C9 | C14 | C13 | 3.2° | 0.1° |
| C10 | C9 | C14 | O1 | 179.4° | 179.9° |
| C9 | C10 | C11 | H12 | 179.6° | 179.9° |
| C6 | C7 | C8 | H2 | 180.0° | 179.9° |
| C7 | C6 | N4 | N6 | 178.7° | 179.7° |
| C6 | C7 | C8 | C9 | 178.8° | 180.0° |
| C6 | C7 | C8 | N5 | 1.7° | 0.0° |
| C7 | C6 | N6 | N5 | 2.0° | 0.0° |
| C7 | C6 | N4 | H10 | 166.3° | 174.1° |
| C8 | C7 | C6 | N4 | 178.6° | 179.7° |
| C7 | C8 | C9 | N5 | 176.6° | 179.9° |
| C7 | C8 | C9 | C14 | 169.3° | 45.1° |
| C8 | C7 | C6 | N6 | 0.2° | 0.0° |
| C7 | C8 | N5 | N6 | 3.1° | 0.0° |
| C7 | C8 | N5 | H11 | 176.9° | 180.0° |
| C12 | C13 | C14 | C9 | 4.0° | 0.1° |
| C12 | C13 | C14 | H3 | 180.0° | 179.9° |
| C12 | C13 | C14 | O1 | 179.9° | 179.9° |
| C13 | C12 | C11 | H12 | 179.6° | 179.9° |
| N4 | C6 | N6 | N5 | 176.9° | 179.7° |
| N4 | C6 | C7 | H2 | 1.4° | 0.2° |
| C8 | C9 | C14 | C13 | 179.4° | 180.0° |
| C9 | C8 | N5 | N6 | 179.5° | 180.0° |
| C8 | C9 | C14 | O1 | 3.2° | 0.0° |
| C9 | C8 | C7 | H2 | 1.2° | 0.1° |
| C9 | C8 | N5 | H11 | 0.5° | 0.1° |
| C14 | C9 | C8 | N5 | 14.0° | 135.0° |
| C9 | C14 | C13 | O1 | 176.1° | 180.0° |
| C9 | C14 | O1 | C15 | 176.6° | 180.0° |
| C9 | C14 | C13 | H3 | 176.0° | 179.9° |
| C6 | N6 | N5 | C8 | 3.3° | 0.0° |
| N6 | C6 | C7 | H2 | 179.8° | 179.9° |
| N6 | C6 | N4 | H10 | 15.0° | 5.6° |
| C6 | N6 | N5 | H11 | 176.7° | 180.0° |
| C8 | N5 | N6 | H11 | 180.0° | 180.0° |
| N5 | C8 | C7 | H2 | 178.3° | 180.0° |
| C13 | C14 | O1 | C15 | 0.2° | 0.0° |
| C14 | C13 | C12 | H13 | 177.4° | 180.0° |
| O1 | C14 | C13 | H3 | 0.1° | 0.1° |
| C14 | O1 | C15 | H4 | 180.0° | 180.0° |
| C14 | O1 | C15 | H5 | 60.0° | 60.0° |
| C14 | O1 | C15 | H6 | 60.0° | 60.0° |
| O1 | C15 | H4 | H5 | 120.0° | 120.0° |
| O1 | C15 | H4 | H6 | 120.0° | 120.0° |
| O1 | C15 | H5 | H6 | 120.0° | 120.0° |
| H3 | C13 | C12 | H13 | 2.5° | 0.1° |
| H4 | C15 | H5 | H6 | 119.9° | 120.0° |
| H7 | C17 | C16 | H14 | 71.4° | 60.0° |
| H7 | C17 | C16 | H15 | 49.3° | 180.0° |
| H7 | C17 | C18 | H16 | 72.5° | NaN° |
| H7 | C17 | C18 | H17 | 168.7° | 60.0° |
| H8 | C17 | C16 | H14 | 168.5° | 180.0° |
| H8 | C17 | C16 | H15 | 70.8° | 60.0° |
| H8 | C17 | C18 | H16 | 47.6° | 59.9° |
| H8 | C17 | C18 | H17 | 71.2° | 179.9° |
| H12 | C11 | C12 | H13 | 0.4° | 0.0° |
| H16 | C18 | N7 | H18 | 59.4° | 64.0° |
| H16 | C18 | N7 | H19 | 60.6° | 60.0° |
| H17 | C18 | N7 | H18 | 59.3° | 176.0° |
| H17 | C18 | N7 | H19 | 179.4° | 60.0° |
