A1DX0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | O1 | sing | 1.43Å | 1.41Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C6 | sing | 1.38Å | 1.40Å | |
| C6 | C17 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.46Å | 1.44Å | Aromatic |
| C16 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.46Å | |
| C9 | N4 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | N5 | sing | 1.40Å | 1.39Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 108.3° | 109.4° |
| C1 | C2 | C4 | 112.9° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.9° | 109.4° |
| C3 | C2 | C4 | 111.9° | 109.5° |
| C3 | C2 | H4 | 107.9° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C4 | C5 | 113.0° | 109.4° |
| C2 | C4 | N1 | 110.1° | 109.4° |
| C4 | C2 | H4 | 107.8° | 109.5° |
| C2 | C4 | H8 | 107.9° | 109.5° |
| C4 | C5 | O1 | 111.1° | 109.5° |
| C5 | C4 | N1 | 108.6° | 109.5° |
| C5 | C4 | H8 | 108.0° | 109.5° |
| C4 | C5 | H9 | 109.1° | 109.5° |
| C4 | C5 | H10 | 109.1° | 109.5° |
| O1 | C5 | H9 | 109.1° | 109.4° |
| O1 | C5 | H10 | 109.1° | 109.5° |
| C5 | O1 | H11 | 109.5° | 114.0° |
| C4 | N1 | C6 | 122.2° | 120.0° |
| N1 | C4 | H8 | 109.1° | 109.5° |
| C4 | N1 | H12 | 106.2° | 120.0° |
| N1 | C6 | C17 | 121.0° | 120.9° |
| N1 | C6 | N2 | 120.5° | 120.8° |
| C6 | N1 | H12 | 106.2° | 120.0° |
| C17 | C6 | N2 | 118.5° | 118.3° |
| C6 | C17 | C16 | 136.7° | 134.9° |
| C6 | C17 | C8 | 115.5° | 118.6° |
| C6 | N2 | C7 | 119.4° | 121.0° |
| C17 | C16 | C9 | 106.8° | 106.7° |
| C16 | C17 | C8 | 107.8° | 106.5° |
| C17 | C16 | H21 | 126.6° | 126.6° |
| C16 | C9 | C10 | 130.0° | 125.3° |
| C16 | C9 | N4 | 108.8° | 109.5° |
| C9 | C16 | H21 | 126.6° | 126.7° |
| C12 | C11 | C10 | 120.7° | 120.0° |
| C11 | C12 | C13 | 120.3° | 120.2° |
| C12 | C11 | H15 | 119.7° | 120.0° |
| C11 | C12 | H16 | 119.8° | 119.8° |
| C11 | C10 | C9 | 120.1° | 120.1° |
| C11 | C10 | C15 | 118.6° | 119.8° |
| C10 | C11 | H15 | 119.6° | 120.0° |
| C12 | C13 | C14 | 119.6° | 120.2° |
| C12 | C13 | H17 | 120.2° | 119.8° |
| C13 | C12 | H16 | 119.9° | 119.9° |
| C17 | C8 | N4 | 106.2° | 107.4° |
| C17 | C8 | N3 | 126.4° | 118.5° |
| N2 | C7 | N3 | 128.9° | 122.8° |
| N2 | C7 | H13 | 115.6° | 118.6° |
| C10 | C9 | N4 | 121.2° | 125.3° |
| C9 | C10 | C15 | 121.3° | 120.1° |
| C9 | N4 | C8 | 110.4° | 109.9° |
| C9 | N4 | H14 | 124.8° | 125.0° |
| C10 | C15 | C14 | 120.8° | 119.8° |
| C10 | C15 | H20 | 119.6° | 120.1° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C13 | C14 | N5 | 120.0° | 120.0° |
| C14 | C13 | H17 | 120.2° | 119.9° |
| N4 | C8 | N3 | 127.4° | 134.1° |
| C8 | N4 | H14 | 124.8° | 125.0° |
| C8 | N3 | C7 | 111.3° | 120.8° |
| N3 | C7 | H13 | 115.5° | 118.6° |
| C15 | C14 | N5 | 120.1° | 120.0° |
| C14 | C15 | H20 | 119.6° | 120.1° |
| C14 | N5 | H18 | 109.5° | 120.0° |
| C14 | N5 | H19 | 109.5° | 120.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H5 | C3 | H7 | 109.4° | 109.5° |
| H5 | C3 | H6 | 109.4° | 109.4° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H18 | N5 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 125.1° | 120.0° |
| C1 | C2 | C3 | H4 | 116.5° | 120.0° |
| C1 | C2 | C4 | H4 | 119.0° | 120.0° |
| C1 | C2 | C4 | C5 | 64.9° | 180.0° |
| C1 | C2 | C4 | N1 | 173.5° | 60.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C4 | H8 | 54.5° | 60.0° |
| C3 | C2 | C4 | H4 | 118.5° | 120.0° |
| C3 | C2 | C4 | C5 | 172.6° | 60.1° |
| C3 | C2 | C4 | N1 | 51.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C3 | C2 | C4 | H8 | 68.0° | 60.0° |
| C2 | C4 | C5 | N1 | 122.4° | 119.9° |
| C2 | C4 | C5 | H8 | 119.3° | 120.0° |
| C2 | C4 | C5 | O1 | 175.6° | 55.0° |
| C2 | C4 | N1 | H8 | 118.3° | 120.0° |
| C2 | C4 | N1 | C6 | 142.6° | 85.0° |
| C4 | C2 | C1 | H2 | 55.5° | 180.0° |
| C4 | C2 | C1 | H3 | 175.5° | 60.0° |
| C4 | C2 | C1 | H1 | 64.5° | 60.0° |
| C4 | C2 | C3 | H5 | 55.0° | 60.0° |
| C4 | C2 | C3 | H7 | 65.0° | 60.1° |
| C4 | C2 | C3 | H6 | 174.9° | 179.9° |
| C2 | C4 | C5 | H9 | 64.2° | 65.0° |
| C2 | C4 | C5 | H10 | 55.4° | 175.0° |
| C2 | C4 | N1 | H12 | 20.8° | 95.0° |
| C4 | C5 | O1 | H9 | 120.3° | 120.0° |
| C4 | C5 | O1 | H10 | 120.2° | 120.0° |
| C5 | C4 | N1 | H8 | 117.6° | 120.0° |
| C5 | C4 | N1 | C6 | 93.2° | 155.1° |
| C5 | C4 | C2 | H4 | 54.1° | 60.0° |
| C4 | C5 | H9 | H10 | 119.3° | 120.0° |
| C5 | C4 | N1 | H12 | 145.0° | 24.9° |
| C4 | C5 | O1 | H11 | 180.0° | 180.0° |
| O1 | C5 | C4 | N1 | 62.0° | 65.0° |
| O1 | C5 | C4 | H8 | 56.3° | 175.0° |
| O1 | C5 | H9 | H10 | 119.3° | 120.0° |
| C4 | N1 | C6 | H12 | 121.7° | 180.0° |
| C4 | N1 | C6 | C17 | 151.9° | 180.0° |
| C4 | N1 | C6 | N2 | 28.0° | 0.0° |
| N1 | C4 | C2 | H4 | 67.5° | 60.0° |
| N1 | C4 | C5 | H9 | 58.3° | 175.0° |
| N1 | C4 | C5 | H10 | 177.8° | 55.1° |
| N1 | C6 | C17 | N2 | 180.0° | 180.0° |
| N1 | C6 | C17 | C16 | 0.1° | 0.4° |
| N1 | C6 | C17 | C8 | 179.9° | 180.0° |
| N1 | C6 | N2 | C7 | 179.9° | 180.0° |
| C6 | N1 | C4 | H8 | 24.3° | 35.0° |
| C6 | C17 | C16 | C8 | 179.9° | 179.7° |
| C6 | C17 | C16 | C9 | 179.9° | 179.7° |
| C17 | C6 | N2 | C7 | 0.0° | 0.0° |
| C6 | C17 | C8 | N4 | 180.0° | 179.7° |
| C6 | C17 | C8 | N3 | 0.0° | 0.3° |
| C6 | C17 | C16 | H21 | 0.1° | 0.3° |
| C17 | C6 | N1 | H12 | 86.3° | 0.0° |
| N2 | C6 | C17 | C16 | 179.9° | 179.7° |
| N2 | C6 | C17 | C8 | 0.0° | 0.0° |
| C6 | N2 | C7 | N3 | 0.0° | 0.2° |
| C6 | N2 | C7 | H13 | 180.0° | 179.8° |
| N2 | C6 | N1 | H12 | 93.7° | 180.0° |
| C17 | C16 | C9 | H21 | 180.0° | 180.0° |
| C17 | C16 | C9 | C10 | 180.0° | 179.9° |
| C17 | C16 | C9 | N4 | 0.1° | 0.1° |
| C16 | C17 | C8 | N4 | 0.1° | 0.0° |
| C16 | C17 | C8 | N3 | 179.9° | 180.0° |
| C16 | C9 | C10 | C11 | 27.0° | 0.1° |
| C9 | C16 | C17 | C8 | 0.1° | 0.1° |
| C16 | C9 | C10 | N4 | 179.8° | 179.8° |
| C16 | C9 | C10 | C15 | 152.8° | 179.2° |
| C16 | C9 | N4 | C8 | 0.1° | 0.1° |
| C16 | C9 | N4 | H14 | 179.9° | 180.0° |
| C12 | C11 | C10 | H15 | 180.0° | 179.5° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.1° | 0.7° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H17 | 180.0° | 179.8° |
| C10 | C11 | C12 | C13 | 0.1° | 0.5° |
| C11 | C10 | C9 | C15 | 179.8° | 179.3° |
| C11 | C10 | C9 | N4 | 152.8° | 180.0° |
| C11 | C10 | C15 | C14 | 0.0° | 0.4° |
| C11 | C10 | C15 | H20 | 180.0° | 179.5° |
| C10 | C11 | C12 | H16 | 179.9° | 179.5° |
| C12 | C13 | C14 | H17 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | N5 | 179.9° | 179.8° |
| C13 | C12 | C11 | H15 | 179.8° | 180.0° |
| C17 | C8 | N4 | C9 | 0.0° | 0.0° |
| C17 | C8 | N4 | N3 | 180.0° | 180.0° |
| C17 | C8 | N3 | C7 | 0.0° | 0.5° |
| C8 | C17 | C16 | H21 | 179.9° | 180.0° |
| C17 | C8 | N4 | H14 | 180.0° | 180.0° |
| N2 | C7 | N3 | C8 | 0.0° | 0.5° |
| N2 | C7 | N3 | H13 | 180.0° | 179.5° |
| C10 | C9 | N4 | C8 | 179.9° | 179.9° |
| C9 | C10 | C15 | C14 | 179.9° | 179.8° |
| C10 | C9 | C16 | H21 | 0.0° | 0.1° |
| C9 | C10 | C15 | H20 | 0.2° | 0.2° |
| C9 | C10 | C11 | H15 | 0.0° | 0.5° |
| C10 | C9 | N4 | H14 | 0.1° | 0.1° |
| N4 | C9 | C10 | C15 | 27.3° | 0.6° |
| C9 | N4 | C8 | H14 | 180.0° | 180.0° |
| C9 | N4 | C8 | N3 | 180.0° | 179.9° |
| N4 | C9 | C16 | H21 | 179.9° | 180.0° |
| C10 | C15 | C14 | C13 | 0.1° | 0.1° |
| C10 | C15 | C14 | H20 | 180.0° | 179.9° |
| C10 | C15 | C14 | N5 | 179.9° | 180.0° |
| C15 | C10 | C11 | H15 | 179.9° | 179.8° |
| C13 | C14 | C15 | N5 | 180.0° | 180.0° |
| C13 | C14 | C15 | H20 | 179.9° | 180.0° |
| C14 | C13 | C12 | H16 | 180.0° | 180.0° |
| C13 | C14 | N5 | H18 | 180.0° | 0.1° |
| C13 | C14 | N5 | H19 | 60.0° | 180.0° |
| N4 | C8 | N3 | C7 | 180.0° | 179.5° |
| C8 | N3 | C7 | H13 | 180.0° | 180.0° |
| N3 | C8 | N4 | H14 | 0.0° | 0.0° |
| C15 | C14 | C13 | H17 | 179.9° | 180.0° |
| C15 | C14 | N5 | H18 | 0.1° | 180.0° |
| C15 | C14 | N5 | H19 | 120.0° | 0.0° |
| N5 | C14 | C13 | H17 | 0.1° | 0.0° |
| N5 | C14 | C15 | H20 | 0.1° | 0.1° |
| C14 | N5 | H18 | H19 | 120.0° | 179.9° |
| H17 | C13 | C12 | H16 | 0.0° | 0.3° |
| H15 | C11 | C12 | H16 | 0.2° | 0.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 63.4° | 60.0° |
| H3 | C1 | C2 | H4 | 56.6° | 60.0° |
| H1 | C1 | C2 | H4 | 176.6° | 180.0° |
| H4 | C2 | C3 | H5 | 63.4° | 179.9° |
| H4 | C2 | C3 | H7 | 176.6° | 60.0° |
| H4 | C2 | C3 | H6 | 56.5° | 60.0° |
| H4 | C2 | C4 | H8 | 173.5° | 180.0° |
| H5 | C3 | H7 | H6 | 120.0° | 120.0° |
| H8 | C4 | C5 | H9 | 176.5° | 55.0° |
| H8 | C4 | C5 | H10 | 64.0° | 65.0° |
| H8 | C4 | N1 | H12 | 97.4° | 145.0° |
| H9 | C5 | O1 | H11 | 59.7° | 60.0° |
| H10 | C5 | O1 | H11 | 59.8° | 60.0° |
