A1A03
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.55Å | 1.51Å | |
| C3 | C4 | sing | 1.54Å | 1.55Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C4 | N1 | sing | 1.47Å | 1.49Å | |
| C1 | N1 | sing | 1.34Å | 1.42Å | |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| N1 | N2 | sing | 1.40Å | 1.31Å | |
| N2 | C5 | sing | 1.38Å | 1.38Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C5 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| N3 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | N6 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | N4 | doub | 1.32Å | 1.37Å | Aromatic |
| C7 | N4 | sing | 1.33Å | 1.39Å | Aromatic |
| C7 | N6 | sing | 1.37Å | 1.40Å | Aromatic |
| C11 | N5 | sing | 1.40Å | 1.40Å | |
| O3 | C12 | doub | 1.21Å | 1.22Å | |
| N5 | C12 | sing | 1.35Å | 1.36Å | |
| C12 | O2 | sing | 1.35Å | 1.35Å | |
| O2 | C13 | sing | 1.45Å | 1.39Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 106.7° | 101.8° |
| C3 | C2 | C1 | 107.0° | 104.2° |
| C3 | C2 | H1 | 110.1° | 110.5° |
| C3 | C2 | H2 | 110.1° | 110.6° |
| C2 | C3 | H3 | 110.2° | 111.0° |
| C2 | C3 | H4 | 110.2° | 110.9° |
| C3 | C4 | N1 | 105.2° | 105.5° |
| C4 | C3 | H3 | 110.1° | 111.0° |
| C4 | C3 | H4 | 110.2° | 111.0° |
| C3 | C4 | H5 | 110.5° | 110.3° |
| C3 | C4 | H6 | 110.5° | 110.3° |
| C2 | C1 | N1 | 109.6° | 110.1° |
| C2 | C1 | O1 | 124.4° | 125.0° |
| C1 | C2 | H1 | 110.1° | 110.5° |
| C1 | C2 | H2 | 110.1° | 110.5° |
| C4 | N1 | C1 | 111.3° | 111.3° |
| C4 | N1 | N2 | 122.6° | 124.4° |
| N1 | C4 | H5 | 110.6° | 110.2° |
| N1 | C4 | H6 | 110.5° | 110.2° |
| N1 | C1 | O1 | 126.0° | 124.9° |
| C1 | N1 | N2 | 126.1° | 124.3° |
| N1 | N2 | C5 | 127.5° | 120.0° |
| N1 | N2 | H7 | 104.8° | 120.0° |
| N2 | C5 | N3 | 118.1° | 120.8° |
| N2 | C5 | C8 | 119.7° | 120.7° |
| C5 | N2 | H7 | 104.8° | 120.0° |
| C16 | C17 | C9 | 120.5° | 119.9° |
| C17 | C16 | C15 | 121.2° | 120.4° |
| C17 | C16 | H16 | 119.4° | 119.8° |
| C16 | C17 | H17 | 119.8° | 120.1° |
| C17 | C9 | C8 | 135.6° | 133.7° |
| C17 | C9 | C10 | 116.1° | 120.0° |
| C9 | C17 | H17 | 119.8° | 120.0° |
| C16 | C15 | C11 | 121.5° | 120.4° |
| C16 | C15 | H15 | 119.2° | 119.8° |
| C15 | C16 | H16 | 119.4° | 119.8° |
| N3 | C5 | C8 | 122.1° | 118.5° |
| C5 | N3 | C6 | 119.1° | 120.9° |
| C5 | C8 | C9 | 140.3° | 134.7° |
| C5 | C8 | C7 | 112.3° | 118.7° |
| N3 | C6 | N4 | 127.1° | 122.6° |
| N3 | C6 | H8 | 116.5° | 118.7° |
| C8 | C9 | C10 | 108.3° | 106.3° |
| C9 | C8 | C7 | 107.4° | 106.6° |
| C9 | C10 | C11 | 127.4° | 119.3° |
| C9 | C10 | N6 | 108.6° | 108.3° |
| C8 | C7 | N4 | 130.8° | 118.4° |
| C8 | C7 | N6 | 109.7° | 108.4° |
| C15 | C11 | C10 | 113.4° | 120.0° |
| C15 | C11 | N5 | 125.7° | 120.0° |
| C11 | C15 | H15 | 119.3° | 119.8° |
| C11 | C10 | N6 | 124.0° | 132.4° |
| C10 | C11 | N5 | 120.9° | 120.0° |
| C10 | N6 | C7 | 106.0° | 110.4° |
| C10 | N6 | H18 | 127.0° | 124.8° |
| C6 | N4 | C7 | 108.6° | 120.8° |
| N4 | C6 | H8 | 116.4° | 118.7° |
| N4 | C7 | N6 | 119.5° | 133.2° |
| C7 | N6 | H18 | 127.0° | 124.8° |
| C11 | N5 | C12 | 122.2° | 120.0° |
| C11 | N5 | H9 | 118.9° | 120.0° |
| O3 | C12 | N5 | 120.8° | 120.0° |
| O3 | C12 | O2 | 120.5° | 120.0° |
| N5 | C12 | O2 | 118.7° | 120.0° |
| C12 | N5 | H9 | 118.9° | 120.0° |
| C12 | O2 | C13 | 118.8° | 117.0° |
| O2 | C13 | C14 | 110.0° | 109.5° |
| O2 | C13 | H11 | 109.3° | 109.5° |
| O2 | C13 | H10 | 109.3° | 109.5° |
| C14 | C13 | H11 | 109.3° | 109.5° |
| C14 | C13 | H10 | 109.3° | 109.4° |
| C13 | C14 | H12 | 109.5° | 109.5° |
| C13 | C14 | H13 | 109.5° | 109.4° |
| C13 | C14 | H14 | 109.4° | 109.5° |
| H1 | C2 | H2 | 109.5° | 110.4° |
| H3 | C3 | H4 | 109.5° | 110.9° |
| H5 | C4 | H6 | 109.5° | 110.3° |
| H11 | C13 | H10 | 109.4° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H3 | 119.6° | 118.1° |
| C2 | C3 | C4 | H4 | 119.6° | 118.1° |
| C3 | C2 | C1 | H1 | 119.6° | 118.7° |
| C3 | C2 | C1 | H2 | 119.6° | 118.9° |
| C2 | C3 | C4 | N1 | 3.8° | 25.4° |
| C3 | C2 | C1 | N1 | 3.1° | 16.3° |
| C3 | C2 | C1 | O1 | 177.1° | 163.5° |
| C3 | C2 | H1 | H2 | 121.1° | 122.7° |
| C2 | C3 | H3 | H4 | 121.3° | 123.8° |
| C2 | C3 | C4 | H5 | 123.2° | 93.6° |
| C2 | C3 | C4 | H6 | 115.5° | 144.4° |
| C4 | C3 | C2 | C1 | 4.2° | 24.8° |
| C3 | C4 | N1 | H5 | 119.3° | 119.0° |
| C3 | C4 | N1 | H6 | 119.3° | 119.0° |
| C3 | C4 | N1 | C1 | 2.1° | 17.0° |
| C3 | C4 | N1 | N2 | 175.8° | 162.7° |
| C4 | C3 | C2 | H1 | 115.4° | 93.9° |
| C4 | C3 | C2 | H2 | 123.9° | 143.6° |
| C4 | C3 | H3 | H4 | 121.2° | 123.8° |
| C3 | C4 | H5 | H6 | 122.0° | 122.1° |
| C2 | C1 | N1 | C4 | 0.6° | 0.4° |
| C2 | C1 | N1 | O1 | 179.9° | 179.7° |
| C2 | C1 | N1 | N2 | 178.4° | 179.3° |
| C1 | C2 | H1 | H2 | 121.1° | 122.5° |
| C1 | C2 | C3 | H3 | 115.3° | 142.9° |
| C1 | C2 | C3 | H4 | 123.8° | 93.3° |
| C4 | N1 | C1 | N2 | 177.8° | 179.7° |
| C4 | N1 | C1 | O1 | 179.6° | 179.9° |
| C4 | N1 | N2 | C5 | 85.4° | 105.3° |
| N1 | C4 | C3 | H3 | 115.7° | 143.5° |
| N1 | C4 | C3 | H4 | 123.4° | 92.7° |
| N1 | C4 | H5 | H6 | 122.0° | 121.9° |
| C4 | N1 | N2 | H7 | 37.0° | 74.7° |
| C1 | N1 | N2 | C5 | 92.1° | 75.1° |
| N1 | C1 | C2 | H1 | 116.6° | 102.4° |
| N1 | C1 | C2 | H2 | 122.7° | 135.1° |
| C1 | N1 | C4 | H5 | 121.4° | 102.0° |
| C1 | N1 | C4 | H6 | 117.2° | 136.0° |
| C1 | N1 | N2 | H7 | 145.5° | 105.0° |
| O1 | C1 | N1 | N2 | 1.8° | 0.4° |
| O1 | C1 | C2 | H1 | 63.3° | 77.8° |
| O1 | C1 | C2 | H2 | 57.5° | 44.6° |
| N1 | N2 | C5 | H7 | 122.4° | 179.9° |
| N1 | N2 | C5 | N3 | 0.1° | 0.1° |
| N1 | N2 | C5 | C8 | 179.8° | 179.7° |
| N2 | N1 | C4 | H5 | 56.5° | 78.3° |
| N2 | N1 | C4 | H6 | 64.9° | 43.7° |
| N2 | C5 | N3 | C8 | 179.9° | 179.8° |
| N2 | C5 | N3 | C6 | 179.9° | 179.7° |
| N2 | C5 | C8 | C9 | 0.0° | 0.2° |
| N2 | C5 | C8 | C7 | 179.9° | 179.7° |
| C16 | C17 | C9 | H17 | 180.0° | 179.8° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C17 | C9 | C8 | 179.9° | 179.8° |
| C16 | C17 | C9 | C10 | 0.0° | 0.0° |
| C17 | C16 | C15 | C11 | 0.3° | 0.0° |
| C17 | C16 | C15 | H15 | 179.7° | 179.9° |
| C9 | C17 | C16 | C15 | 0.0° | 0.1° |
| C17 | C9 | C8 | C5 | 0.1° | 0.1° |
| C17 | C9 | C8 | C10 | 180.0° | 179.9° |
| C17 | C9 | C8 | C7 | 180.0° | 179.9° |
| C17 | C9 | C10 | C11 | 0.3° | 0.1° |
| C17 | C9 | C10 | N6 | 180.0° | 180.0° |
| C9 | C17 | C16 | H16 | 180.0° | 179.9° |
| C16 | C15 | C11 | H15 | 180.0° | 179.9° |
| C16 | C15 | C11 | C10 | 0.5° | 0.1° |
| C16 | C15 | C11 | N5 | 179.4° | 180.0° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| N3 | C5 | C8 | C9 | 179.9° | 179.9° |
| N3 | C5 | C8 | C7 | 0.0° | 0.0° |
| C5 | N3 | C6 | N4 | 0.1° | 0.0° |
| C5 | N3 | C6 | H8 | 180.0° | 180.0° |
| N3 | C5 | N2 | H7 | 122.3° | 180.0° |
| C8 | C5 | N3 | C6 | 0.1° | 0.0° |
| C5 | C8 | C9 | C7 | 179.9° | 179.9° |
| C5 | C8 | C9 | C10 | 180.0° | 180.0° |
| C5 | C8 | C7 | N4 | 0.1° | 0.0° |
| C5 | C8 | C7 | N6 | 180.0° | 179.9° |
| C8 | C5 | N2 | H7 | 57.8° | 0.2° |
| N3 | C6 | N4 | H8 | 180.0° | 179.9° |
| N3 | C6 | N4 | C7 | 0.0° | 0.1° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C8 | C9 | C10 | N6 | 0.0° | 0.1° |
| C9 | C8 | C7 | N4 | 180.0° | 179.9° |
| C9 | C8 | C7 | N6 | 0.1° | 0.0° |
| C8 | C9 | C17 | H17 | 0.0° | 0.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.1° |
| C9 | C10 | C11 | C15 | 0.6° | 0.2° |
| C9 | C10 | C11 | N6 | 179.7° | 179.9° |
| C9 | C10 | N6 | C7 | 0.0° | 0.1° |
| C9 | C10 | C11 | N5 | 179.5° | 180.0° |
| C10 | C9 | C17 | H17 | 180.0° | 179.9° |
| C9 | C10 | N6 | H18 | 179.9° | 179.9° |
| C8 | C7 | N6 | C10 | 0.1° | 0.1° |
| C8 | C7 | N4 | C6 | 0.1° | 0.1° |
| C8 | C7 | N4 | N6 | 179.9° | 179.9° |
| C8 | C7 | N6 | H18 | 179.9° | 180.0° |
| C15 | C11 | C10 | N5 | 179.0° | 179.9° |
| C15 | C11 | C10 | N6 | 179.8° | 179.9° |
| C15 | C11 | N5 | C12 | 107.1° | 24.7° |
| C11 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C11 | N5 | H9 | 72.9° | 155.2° |
| C11 | C10 | N6 | C7 | 179.7° | 180.0° |
| C10 | C11 | N5 | C12 | 71.7° | 155.1° |
| C10 | C11 | C15 | H15 | 179.5° | 179.9° |
| C10 | C11 | N5 | H9 | 108.3° | 24.9° |
| C11 | C10 | N6 | H18 | 0.3° | 0.0° |
| C10 | N6 | C7 | N4 | 180.0° | 180.0° |
| C10 | N6 | C7 | H18 | 180.0° | 180.0° |
| N6 | C10 | C11 | N5 | 0.8° | 0.1° |
| C6 | N4 | C7 | N6 | 180.0° | 180.0° |
| C7 | N4 | C6 | H8 | 180.0° | 180.0° |
| N4 | C7 | N6 | H18 | 0.0° | 0.1° |
| C11 | N5 | C12 | O3 | 2.3° | 5.7° |
| C11 | N5 | C12 | H9 | 180.0° | 180.0° |
| C11 | N5 | C12 | O2 | 178.0° | 174.3° |
| N5 | C11 | C15 | H15 | 0.6° | 0.1° |
| O3 | C12 | N5 | O2 | 179.7° | 180.0° |
| O3 | C12 | O2 | C13 | 2.7° | 0.1° |
| O3 | C12 | N5 | H9 | 177.7° | 174.4° |
| N5 | C12 | O2 | C13 | 176.9° | 180.0° |
| C12 | O2 | C13 | C14 | 123.2° | 180.0° |
| C12 | O2 | C13 | H11 | 116.7° | 60.0° |
| C12 | O2 | C13 | H10 | 3.1° | 60.0° |
| O2 | C12 | N5 | H9 | 2.0° | 5.6° |
| O2 | C13 | C14 | H11 | 120.1° | 120.1° |
| O2 | C13 | C14 | H10 | 120.1° | 120.0° |
| O2 | C13 | H11 | H10 | 119.7° | 120.0° |
| O2 | C13 | C14 | H12 | 180.0° | 180.0° |
| O2 | C13 | C14 | H13 | 60.0° | 60.0° |
| O2 | C13 | C14 | H14 | 60.0° | 59.9° |
| C14 | C13 | H11 | H10 | 119.7° | 120.0° |
| C13 | C14 | H12 | H13 | 120.0° | 120.0° |
| C13 | C14 | H12 | H14 | 120.0° | 120.0° |
| C13 | C14 | H13 | H14 | 120.0° | 120.0° |
| H1 | C2 | C3 | H3 | 125.1° | 24.3° |
| H1 | C2 | C3 | H4 | 4.2° | 148.0° |
| H2 | C2 | C3 | H3 | 4.3° | 98.3° |
| H2 | C2 | C3 | H4 | 116.6° | 25.4° |
| H3 | C3 | C4 | H5 | 3.6° | 24.6° |
| H3 | C3 | C4 | H6 | 125.0° | 97.5° |
| H4 | C3 | C4 | H5 | 117.2° | 148.3° |
| H4 | C3 | C4 | H6 | 4.1° | 26.3° |
| H11 | C13 | C14 | H12 | 59.9° | 60.0° |
| H11 | C13 | C14 | H13 | 179.9° | 60.0° |
| H11 | C13 | C14 | H14 | 60.1° | 180.0° |
| H10 | C13 | C14 | H12 | 59.9° | 60.0° |
| H10 | C13 | C14 | H13 | 60.1° | 180.0° |
| H10 | C13 | C14 | H14 | 179.9° | 60.0° |
| H12 | C14 | H13 | H14 | 120.0° | 120.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.1° |
| H16 | C16 | C17 | H17 | 0.0° | 0.1° |
