A1B4W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N | doub | 1.32Å | 1.33Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C8 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| N2 | C10 | sing | 1.35Å | 1.33Å | |
| C10 | O2 | doub | 1.21Å | 1.24Å | |
| C11 | C9 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C12 | sing | 1.53Å | 1.54Å | |
| N1 | C17 | sing | 1.47Å | 1.48Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.6° | 117.0° |
| O | C | H4 | 109.5° | 109.5° |
| O | C | H5 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 125.1° | 120.8° |
| O | C1 | C5 | 114.7° | 120.9° |
| C1 | C2 | C3 | 117.5° | 119.0° |
| C2 | C1 | C5 | 120.2° | 118.3° |
| C1 | C2 | H6 | 121.2° | 120.5° |
| C2 | C3 | N | 123.8° | 120.8° |
| C2 | C3 | H7 | 118.1° | 119.6° |
| C3 | C2 | H6 | 121.2° | 120.4° |
| C3 | N | C4 | 116.9° | 121.9° |
| N | C3 | H7 | 118.1° | 119.6° |
| N | C4 | C5 | 124.9° | 120.8° |
| N | C4 | H8 | 117.6° | 119.6° |
| C4 | C5 | C1 | 116.5° | 119.1° |
| C4 | C5 | C6 | 122.3° | 120.4° |
| C5 | C4 | H8 | 117.6° | 119.6° |
| C1 | C5 | C6 | 121.0° | 120.5° |
| C5 | C6 | C7 | 111.4° | 109.5° |
| C5 | C6 | H9 | 109.0° | 109.5° |
| C5 | C6 | H10 | 109.0° | 109.4° |
| C6 | C7 | O1 | 120.7° | 120.0° |
| C6 | C7 | N1 | 117.7° | 120.0° |
| C7 | C6 | H9 | 109.0° | 109.5° |
| C7 | C6 | H10 | 109.0° | 109.5° |
| O1 | C7 | N1 | 121.6° | 120.0° |
| C7 | N1 | C8 | 120.5° | 120.9° |
| C7 | N1 | C17 | 124.0° | 120.9° |
| N1 | C8 | C9 | 108.4° | 109.1° |
| C8 | N1 | C17 | 114.8° | 118.2° |
| N1 | C8 | H11 | 109.7° | 109.5° |
| N1 | C8 | H12 | 109.7° | 109.6° |
| C8 | C9 | C10 | 114.3° | 109.4° |
| C8 | C9 | C11 | 110.6° | 109.7° |
| C9 | C8 | H11 | 109.8° | 109.5° |
| C9 | C8 | H12 | 109.7° | 109.5° |
| C8 | C9 | H | 106.1° | 109.5° |
| C9 | C10 | N2 | 115.8° | 120.0° |
| C9 | C10 | O2 | 121.2° | 120.0° |
| C10 | C9 | C11 | 112.9° | 109.4° |
| C10 | C9 | H | 106.3° | 109.4° |
| N2 | C10 | O2 | 123.0° | 120.0° |
| C10 | N2 | H13 | 120.0° | 120.0° |
| C10 | N2 | H14 | 120.0° | 120.0° |
| C9 | C11 | C12 | 114.9° | 109.1° |
| C11 | C9 | H | 106.0° | 109.4° |
| C9 | C11 | H16 | 108.1° | 109.5° |
| C9 | C11 | H15 | 108.1° | 109.5° |
| C11 | C12 | C13 | 114.7° | 110.7° |
| C11 | C12 | C17 | 110.6° | 109.2° |
| C12 | C11 | H16 | 108.1° | 109.5° |
| C12 | C11 | H15 | 108.1° | 109.6° |
| C11 | C12 | H1 | 107.5° | 109.4° |
| C12 | C13 | C14 | 111.7° | 109.0° |
| C13 | C12 | C17 | 108.9° | 109.1° |
| C12 | C13 | H18 | 108.9° | 109.6° |
| C12 | C13 | H17 | 108.9° | 109.7° |
| C13 | C12 | H1 | 107.5° | 109.1° |
| C13 | C14 | C15 | 111.7° | 109.9° |
| C14 | C13 | H18 | 108.9° | 109.5° |
| C14 | C13 | H17 | 108.9° | 109.5° |
| C13 | C14 | H20 | 108.9° | 109.4° |
| C13 | C14 | H19 | 108.9° | 109.4° |
| C14 | C15 | C16 | 111.7° | 109.8° |
| C14 | C15 | H22 | 108.9° | 109.4° |
| C14 | C15 | H21 | 108.9° | 109.3° |
| C15 | C14 | H20 | 108.9° | 109.4° |
| C15 | C14 | H19 | 108.9° | 109.4° |
| C15 | C16 | C17 | 107.6° | 109.0° |
| C16 | C15 | H22 | 108.9° | 109.4° |
| C16 | C15 | H21 | 108.9° | 109.4° |
| C15 | C16 | H24 | 110.0° | 109.5° |
| C15 | C16 | H23 | 109.9° | 109.6° |
| C16 | C17 | C12 | 108.6° | 109.1° |
| C16 | C17 | N1 | 113.6° | 110.6° |
| C16 | C17 | H2 | 106.8° | 109.6° |
| C17 | C16 | H24 | 109.9° | 109.6° |
| C17 | C16 | H23 | 109.9° | 109.6° |
| C12 | C17 | N1 | 113.4° | 108.5° |
| C12 | C17 | H2 | 106.7° | 109.6° |
| C17 | C12 | H1 | 107.4° | 109.4° |
| N1 | C17 | H2 | 107.3° | 109.5° |
| H9 | C6 | H10 | 109.4° | 109.4° |
| H11 | C8 | H12 | 109.5° | 109.6° |
| H18 | C13 | H17 | 109.5° | 109.5° |
| H22 | C15 | H21 | 109.5° | 109.4° |
| H13 | N2 | H14 | 120.0° | 120.0° |
| H16 | C11 | H15 | 109.4° | 109.5° |
| H24 | C16 | H23 | 109.5° | 109.6° |
| H20 | C14 | H19 | 109.5° | 109.4° |
| H4 | C | H5 | 109.5° | 109.4° |
| H4 | C | H3 | 109.4° | 109.5° |
| H5 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 5.7° | 0.0° |
| C | O | C1 | C5 | 172.4° | 180.0° |
| O | C | H4 | H5 | 120.1° | 120.0° |
| O | C | H4 | H3 | 120.0° | 120.0° |
| O | C | H5 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C5 | 177.9° | 180.0° |
| O | C1 | C2 | C3 | 177.1° | 179.5° |
| O | C1 | C5 | C4 | 178.7° | 180.0° |
| O | C1 | C5 | C6 | 4.1° | 0.0° |
| C1 | O | C | H4 | 180.0° | 60.0° |
| C1 | O | C | H5 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| O | C1 | C2 | H6 | 3.0° | 0.0° |
| C1 | C2 | C3 | H6 | 180.0° | 179.5° |
| C1 | C2 | C3 | N | 1.6° | 0.7° |
| C2 | C1 | C5 | C4 | 0.6° | 0.0° |
| C2 | C1 | C5 | C6 | 174.0° | 180.0° |
| C1 | C2 | C3 | H7 | 178.4° | 179.7° |
| C2 | C3 | N | H7 | 180.0° | 179.6° |
| C2 | C3 | N | C4 | 0.8° | 0.4° |
| C3 | C2 | C1 | C5 | 0.8° | 0.5° |
| C3 | N | C4 | C5 | 0.8° | 0.1° |
| C3 | N | C4 | H8 | 179.2° | 179.8° |
| N | C3 | C2 | H6 | 178.4° | 179.8° |
| N | C4 | C5 | H8 | 180.0° | 179.7° |
| N | C4 | C5 | C1 | 1.5° | 0.3° |
| N | C4 | C5 | C6 | 173.0° | 179.7° |
| C4 | N | C3 | H7 | 179.2° | 180.0° |
| C4 | C5 | C1 | C6 | 174.6° | 180.0° |
| C4 | C5 | C6 | C7 | 94.5° | 95.0° |
| C4 | C5 | C6 | H9 | 25.8° | 25.0° |
| C4 | C5 | C6 | H10 | 145.2° | 145.0° |
| C1 | C5 | C6 | C7 | 91.3° | 85.0° |
| C1 | C5 | C4 | H8 | 178.5° | 180.0° |
| C1 | C5 | C6 | H9 | 148.4° | 154.9° |
| C1 | C5 | C6 | H10 | 29.1° | 35.0° |
| C5 | C1 | C2 | H6 | 179.1° | 180.0° |
| C5 | C6 | C7 | H9 | 120.3° | 120.1° |
| C5 | C6 | C7 | H10 | 120.3° | 120.0° |
| C5 | C6 | C7 | O1 | 7.7° | 0.0° |
| C5 | C6 | C7 | N1 | 174.4° | 180.0° |
| C6 | C5 | C4 | H8 | 7.0° | 0.0° |
| C5 | C6 | H9 | H10 | 119.1° | 120.0° |
| C6 | C7 | O1 | N1 | 177.8° | 180.0° |
| C6 | C7 | N1 | C8 | 169.7° | 0.0° |
| C6 | C7 | N1 | C17 | 0.0° | 179.7° |
| C7 | C6 | H9 | H10 | 119.1° | 120.0° |
| O1 | C7 | N1 | C8 | 8.1° | 180.0° |
| O1 | C7 | N1 | C17 | 177.8° | 0.2° |
| O1 | C7 | C6 | H9 | 128.0° | 120.1° |
| O1 | C7 | C6 | H10 | 112.6° | 120.0° |
| C7 | N1 | C8 | C17 | 170.6° | 179.7° |
| C7 | N1 | C8 | C9 | 107.4° | 126.4° |
| C7 | N1 | C17 | C16 | 79.3° | 5.5° |
| C7 | N1 | C17 | C12 | 156.1° | 125.1° |
| N1 | C7 | C6 | H9 | 54.2° | 60.0° |
| N1 | C7 | C6 | H10 | 65.2° | 60.0° |
| C7 | N1 | C8 | H11 | 12.5° | 113.8° |
| C7 | N1 | C8 | H12 | 132.8° | 6.5° |
| C7 | N1 | C17 | H2 | 38.5° | 115.3° |
| N1 | C8 | C9 | H11 | 119.8° | 119.8° |
| N1 | C8 | C9 | H12 | 119.8° | 119.9° |
| N1 | C8 | C9 | C10 | 177.9° | 66.3° |
| N1 | C8 | C9 | C11 | 53.3° | 53.8° |
| C8 | N1 | C17 | C16 | 110.6° | 174.2° |
| C8 | N1 | C17 | C12 | 14.0° | 54.6° |
| N1 | C8 | H11 | H12 | 120.5° | 120.2° |
| C8 | N1 | C17 | H2 | 131.7° | 65.0° |
| N1 | C8 | C9 | H | 61.2° | 173.8° |
| C8 | C9 | C10 | C11 | 127.6° | 120.3° |
| C8 | C9 | C10 | H | 116.7° | 119.9° |
| C8 | C9 | C10 | N2 | 133.2° | 60.0° |
| C8 | C9 | C10 | O2 | 45.7° | 120.0° |
| C8 | C9 | C11 | H | 114.6° | 120.1° |
| C8 | C9 | C11 | C12 | 1.1° | 60.7° |
| C9 | C8 | N1 | C17 | 63.2° | 53.3° |
| C9 | C8 | H11 | H12 | 120.5° | 120.2° |
| C8 | C9 | C11 | H16 | 119.7° | 59.2° |
| C8 | C9 | C11 | H15 | 122.0° | 179.3° |
| C9 | C10 | N2 | O2 | 178.9° | 180.0° |
| C10 | C9 | C11 | H | 115.9° | 119.8° |
| C10 | C9 | C11 | C12 | 128.4° | 59.4° |
| C10 | C9 | C8 | H11 | 58.1° | 173.9° |
| C10 | C9 | C8 | H12 | 62.3° | 53.7° |
| C9 | C10 | N2 | H13 | 178.8° | 180.0° |
| C9 | C10 | N2 | H14 | 1.2° | 0.0° |
| C10 | C9 | C11 | H16 | 110.8° | 179.3° |
| C10 | C9 | C11 | H15 | 7.6° | 60.6° |
| N2 | C10 | C9 | C11 | 99.3° | 179.7° |
| C10 | N2 | H13 | H14 | 180.0° | 180.0° |
| N2 | C10 | C9 | H | 16.5° | 59.9° |
| O2 | C10 | C9 | C11 | 81.8° | 0.2° |
| O2 | C10 | N2 | H13 | 0.0° | 0.0° |
| O2 | C10 | N2 | H14 | 180.0° | 180.0° |
| O2 | C10 | C9 | H | 162.4° | 120.1° |
| C9 | C11 | C12 | H16 | 120.8° | 119.8° |
| C9 | C11 | C12 | H15 | 120.8° | 119.9° |
| C9 | C11 | C12 | C13 | 171.8° | 178.0° |
| C9 | C11 | C12 | C17 | 48.2° | 61.9° |
| C11 | C9 | C8 | H11 | 173.1° | 66.1° |
| C11 | C9 | C8 | H12 | 66.5° | 173.7° |
| C9 | C11 | H16 | H15 | 117.5° | 120.1° |
| C9 | C11 | C12 | H1 | 68.8° | 57.7° |
| C11 | C12 | C13 | C17 | 124.5° | 120.1° |
| C11 | C12 | C13 | H1 | 119.4° | 120.4° |
| C11 | C12 | C13 | C14 | 178.8° | 178.9° |
| C11 | C12 | C17 | C16 | 168.2° | 176.9° |
| C11 | C12 | C17 | H1 | 117.1° | 119.7° |
| C11 | C12 | C17 | N1 | 40.9° | 56.4° |
| C11 | C12 | C13 | H18 | 60.8° | 61.3° |
| C11 | C12 | C13 | H17 | 58.5° | 59.0° |
| C11 | C12 | C17 | H2 | 77.0° | 63.1° |
| C12 | C11 | C9 | H | 115.7° | 179.3° |
| C12 | C11 | H16 | H15 | 117.5° | 120.3° |
| C12 | C13 | C14 | H18 | 120.3° | 119.9° |
| C12 | C13 | C14 | H17 | 120.3° | 120.0° |
| C12 | C13 | C14 | C15 | 50.3° | 59.6° |
| C13 | C12 | C17 | C16 | 64.9° | 62.0° |
| C13 | C12 | C17 | H1 | 116.1° | 119.3° |
| C13 | C12 | C17 | N1 | 167.8° | 177.4° |
| C12 | C13 | H18 | H17 | 119.0° | 120.3° |
| C13 | C12 | C17 | H2 | 49.8° | 57.9° |
| C13 | C12 | C11 | H16 | 51.0° | 62.2° |
| C13 | C12 | C11 | H15 | 67.4° | 58.1° |
| C12 | C13 | C14 | H20 | 170.7° | 179.6° |
| C12 | C13 | C14 | H19 | 70.0° | 60.6° |
| C13 | C14 | C15 | H20 | 120.3° | 120.1° |
| C13 | C14 | C15 | H19 | 120.3° | 120.2° |
| C13 | C14 | C15 | C16 | 51.7° | 59.0° |
| C14 | C13 | C12 | C17 | 56.6° | 61.0° |
| C14 | C13 | H18 | H17 | 119.0° | 120.1° |
| C13 | C14 | C15 | H22 | 68.6° | 179.2° |
| C13 | C14 | C15 | H21 | 172.1° | 61.0° |
| C14 | C13 | C12 | H1 | 59.4° | 58.5° |
| C13 | C14 | H20 | H19 | 119.0° | 119.8° |
| C14 | C15 | C16 | H22 | 120.3° | 120.1° |
| C14 | C15 | C16 | H21 | 120.3° | 120.0° |
| C14 | C15 | C16 | C17 | 59.2° | 59.6° |
| C15 | C14 | C13 | H18 | 70.0° | 60.3° |
| C15 | C14 | C13 | H17 | 170.7° | 179.6° |
| C14 | C15 | H22 | H21 | 119.0° | 119.8° |
| C14 | C15 | C16 | H24 | 178.9° | 179.5° |
| C14 | C15 | C16 | H23 | 60.5° | 60.3° |
| C15 | C14 | H20 | H19 | 119.0° | 119.8° |
| C15 | C16 | C17 | H24 | 119.7° | 119.9° |
| C15 | C16 | C17 | H23 | 119.7° | 119.9° |
| C15 | C16 | C17 | C12 | 65.6° | 61.0° |
| C15 | C16 | C17 | N1 | 167.2° | 179.7° |
| C16 | C15 | H22 | H21 | 118.9° | 119.9° |
| C15 | C16 | C17 | H2 | 49.2° | 58.9° |
| C15 | C16 | H24 | H23 | 120.9° | 120.2° |
| C16 | C15 | C14 | H20 | 172.1° | 179.1° |
| C16 | C15 | C14 | H19 | 68.6° | 61.1° |
| C16 | C17 | C12 | N1 | 127.3° | 120.5° |
| C16 | C17 | C12 | H2 | 114.8° | 120.0° |
| C16 | C17 | N1 | H2 | 117.8° | 120.9° |
| C17 | C16 | C15 | H22 | 61.2° | 179.7° |
| C17 | C16 | C15 | H21 | 179.5° | 60.4° |
| C16 | C17 | C12 | H1 | 51.1° | 57.3° |
| C17 | C16 | H24 | H23 | 120.8° | 120.2° |
| C12 | C17 | N1 | H2 | 117.6° | 119.6° |
| C17 | C12 | C13 | H18 | 63.7° | 58.9° |
| C17 | C12 | C13 | H17 | 177.0° | 179.1° |
| C17 | C12 | C11 | H16 | 72.6° | 57.9° |
| C17 | C12 | C11 | H15 | 169.0° | 178.1° |
| C12 | C17 | C16 | H24 | 174.7° | 179.1° |
| C12 | C17 | C16 | H23 | 54.1° | 58.9° |
| C17 | N1 | C8 | H11 | 177.0° | 66.5° |
| C17 | N1 | C8 | H12 | 56.6° | 173.3° |
| N1 | C17 | C12 | H1 | 76.1° | 63.3° |
| N1 | C17 | C16 | H24 | 47.5° | 59.9° |
| N1 | C17 | C16 | H23 | 73.1° | 60.4° |
| H11 | C8 | C9 | H | 58.7° | 54.0° |
| H12 | C8 | C9 | H | 179.0° | 66.2° |
| H18 | C13 | C12 | H1 | 179.7° | 178.3° |
| H18 | C13 | C14 | H20 | 50.4° | 59.8° |
| H18 | C13 | C14 | H19 | 169.7° | 179.6° |
| H17 | C13 | C12 | H1 | 60.9° | 61.4° |
| H17 | C13 | C14 | H20 | 69.0° | 60.4° |
| H17 | C13 | C14 | H19 | 50.3° | 59.4° |
| H22 | C15 | C16 | H24 | 58.6° | 60.4° |
| H22 | C15 | C16 | H23 | 179.2° | 59.8° |
| H22 | C15 | C14 | H20 | 51.8° | 60.7° |
| H22 | C15 | C14 | H19 | 171.1° | 59.0° |
| H21 | C15 | C16 | H24 | 60.8° | 59.4° |
| H21 | C15 | C16 | H23 | 59.8° | 179.7° |
| H21 | C15 | C14 | H20 | 67.6° | 59.1° |
| H21 | C15 | C14 | H19 | 51.7° | 178.8° |
| H2 | C17 | C12 | H1 | 165.9° | 177.3° |
| H2 | C17 | C16 | H24 | 70.6° | 60.9° |
| H2 | C17 | C16 | H23 | 168.9° | 178.9° |
| H | C9 | C11 | H16 | 5.1° | 60.9° |
| H | C9 | C11 | H15 | 123.5° | 59.2° |
| H16 | C11 | C12 | H1 | 170.4° | 177.6° |
| H15 | C11 | C12 | H1 | 52.0° | 62.2° |
| H4 | C | H5 | H3 | 120.0° | 120.0° |
| H7 | C3 | C2 | H6 | 1.7° | 0.2° |
