A1BP3
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 | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| N | C7 | sing | 1.46Å | 1.46Å | |
| C8 | N | sing | 1.35Å | 1.34Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| C7 | C10 | sing | 1.51Å | 1.56Å | |
| O2 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C11 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| N2 | C15 | sing | 1.35Å | 1.33Å | |
| C15 | O3 | doub | 1.21Å | 1.24Å | |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| N1 | C16 | sing | 1.47Å | 1.47Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.2° | 117.0° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H4 | 109.5° | 109.4° |
| O | C | H2 | 109.5° | 109.4° |
| O | C1 | C2 | 123.9° | 120.0° |
| O | C1 | C6 | 115.2° | 120.1° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C2 | C1 | C6 | 120.8° | 119.9° |
| C1 | C2 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H6 | 119.9° | 120.0° |
| C3 | C2 | H5 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.1° |
| C3 | C4 | H7 | 120.0° | 120.0° |
| C4 | C3 | H6 | 119.8° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C5 | C4 | H7 | 120.0° | 119.9° |
| C4 | C5 | H8 | 119.4° | 120.1° |
| C5 | C6 | C1 | 118.0° | 119.9° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C6 | C5 | H8 | 119.4° | 119.9° |
| C1 | C6 | C7 | 121.3° | 120.0° |
| C6 | C7 | N | 112.3° | 109.5° |
| C6 | C7 | C10 | 111.4° | 109.5° |
| C6 | C7 | H | 107.4° | 109.5° |
| C7 | N | C8 | 122.6° | 120.0° |
| N | C7 | C10 | 110.4° | 109.4° |
| N | C7 | H | 108.1° | 109.4° |
| C7 | N | H9 | 118.7° | 120.0° |
| N | C8 | C9 | 116.2° | 120.0° |
| N | C8 | O1 | 122.1° | 120.0° |
| C8 | N | H9 | 118.7° | 120.0° |
| C9 | C8 | O1 | 121.8° | 120.0° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C7 | C10 | O2 | 119.8° | 120.0° |
| C7 | C10 | N1 | 118.5° | 120.0° |
| C10 | C7 | H | 107.0° | 109.4° |
| O2 | C10 | N1 | 121.7° | 120.0° |
| C10 | N1 | C11 | 124.4° | 120.7° |
| C10 | N1 | C16 | 119.9° | 120.6° |
| N1 | C11 | C12 | 112.7° | 108.8° |
| C11 | N1 | C16 | 115.7° | 118.7° |
| N1 | C11 | H13 | 108.7° | 109.6° |
| N1 | C11 | H14 | 108.7° | 109.6° |
| C11 | C12 | C13 | 110.7° | 109.3° |
| C11 | C12 | H15 | 109.2° | 109.5° |
| C11 | C12 | H16 | 109.1° | 109.6° |
| C12 | C11 | H13 | 108.6° | 109.5° |
| C12 | C11 | H14 | 108.7° | 109.6° |
| C12 | C13 | C14 | 110.1° | 109.5° |
| C12 | C13 | H17 | 109.3° | 109.5° |
| C12 | C13 | H18 | 109.3° | 109.5° |
| C13 | C12 | H15 | 109.1° | 109.5° |
| C13 | C12 | H16 | 109.2° | 109.5° |
| C13 | C14 | C15 | 112.0° | 109.5° |
| C13 | C14 | C16 | 109.6° | 109.3° |
| C14 | C13 | H17 | 109.3° | 109.4° |
| C14 | C13 | H18 | 109.3° | 109.4° |
| C13 | C14 | H1 | 108.3° | 109.5° |
| C14 | C15 | N2 | 115.8° | 120.0° |
| C14 | C15 | O3 | 121.2° | 120.0° |
| C15 | C14 | C16 | 109.9° | 109.5° |
| C15 | C14 | H1 | 108.5° | 109.5° |
| N2 | C15 | O3 | 122.9° | 120.0° |
| C15 | N2 | H19 | 120.0° | 120.0° |
| C15 | N2 | H20 | 120.0° | 120.0° |
| C14 | C16 | N1 | 111.0° | 108.7° |
| C16 | C14 | H1 | 108.3° | 109.5° |
| C14 | C16 | H21 | 109.1° | 109.6° |
| C14 | C16 | H22 | 109.1° | 109.6° |
| N1 | C16 | H21 | 109.1° | 109.6° |
| N1 | C16 | H22 | 109.1° | 109.6° |
| H17 | C13 | H18 | 109.4° | 109.5° |
| H19 | N2 | H20 | 120.0° | 120.0° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.4° | 109.7° |
| H21 | C16 | H22 | 109.5° | 109.8° |
| H12 | C9 | H11 | 109.5° | 109.5° |
| H12 | C9 | H10 | 109.5° | 109.5° |
| H11 | C9 | H10 | 109.5° | 109.4° |
| H3 | C | H4 | 109.4° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H4 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 11.1° | 0.0° |
| C | O | C1 | C6 | 169.5° | 179.7° |
| O | C | H3 | H4 | 120.0° | 120.0° |
| O | C | H3 | H2 | 120.0° | 120.0° |
| O | C | H4 | H2 | 120.0° | 119.9° |
| O | C1 | C2 | C6 | 179.4° | 179.7° |
| O | C1 | C2 | C3 | 177.9° | 180.0° |
| O | C1 | C6 | C5 | 178.1° | 179.8° |
| O | C1 | C6 | C7 | 4.7° | 0.3° |
| C1 | O | C | H3 | 180.0° | 180.0° |
| C1 | O | C | H4 | 60.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| O | C1 | C2 | H5 | 2.1° | 0.2° |
| C1 | C2 | C3 | H5 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 1.0° | 0.6° |
| C2 | C1 | C6 | C5 | 1.3° | 0.0° |
| C2 | C1 | C6 | C7 | 175.9° | 179.9° |
| C1 | C2 | C3 | H6 | 179.0° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.3° | 0.6° |
| C3 | C2 | C1 | C6 | 1.5° | 0.3° |
| C2 | C3 | C4 | H7 | 179.6° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.2° | 0.4° |
| C3 | C4 | C5 | H8 | 179.8° | 179.7° |
| C4 | C3 | C2 | H5 | 179.0° | 179.6° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.6° | 0.1° |
| C4 | C5 | C6 | C7 | 176.6° | 180.0° |
| C5 | C4 | C3 | H6 | 179.7° | 180.0° |
| C5 | C6 | C1 | C7 | 177.2° | 179.9° |
| C5 | C6 | C7 | N | 12.6° | 106.1° |
| C5 | C6 | C7 | C10 | 111.9° | 13.9° |
| C6 | C5 | C4 | H7 | 179.8° | 180.0° |
| C5 | C6 | C7 | H | 131.3° | 133.9° |
| C1 | C6 | C7 | N | 164.5° | 73.8° |
| C1 | C6 | C7 | C10 | 71.0° | 166.2° |
| C1 | C6 | C5 | H8 | 179.4° | 180.0° |
| C1 | C6 | C7 | H | 45.8° | 46.2° |
| C6 | C1 | C2 | H5 | 178.5° | 179.9° |
| C6 | C7 | N | C10 | 125.0° | 120.0° |
| C6 | C7 | N | H | 118.3° | 120.1° |
| C6 | C7 | N | C8 | 107.0° | 54.7° |
| C6 | C7 | C10 | H | 117.0° | 120.0° |
| C6 | C7 | C10 | O2 | 12.3° | 104.4° |
| C6 | C7 | C10 | N1 | 168.3° | 75.6° |
| C7 | C6 | C5 | H8 | 3.4° | 0.1° |
| C6 | C7 | N | H9 | 73.0° | 125.4° |
| C7 | N | C8 | H9 | 180.0° | 180.0° |
| C7 | N | C8 | C9 | 173.6° | 175.3° |
| C7 | N | C8 | O1 | 5.1° | 4.7° |
| N | C7 | C10 | H | 117.4° | 119.9° |
| N | C7 | C10 | O2 | 113.2° | 15.6° |
| N | C7 | C10 | N1 | 66.1° | 164.4° |
| N | C8 | C9 | O1 | 178.8° | 180.0° |
| C8 | N | C7 | C10 | 128.0° | 65.4° |
| C8 | N | C7 | H | 11.3° | 174.7° |
| N | C8 | C9 | H12 | 178.8° | 0.0° |
| N | C8 | C9 | H11 | 61.3° | 120.0° |
| N | C8 | C9 | H10 | 58.8° | 120.0° |
| C9 | C8 | N | H9 | 6.4° | 4.7° |
| C8 | C9 | H12 | H11 | 120.0° | 120.0° |
| C8 | C9 | H12 | H10 | 120.0° | 120.0° |
| C8 | C9 | H11 | H10 | 120.0° | 120.0° |
| O1 | C8 | N | H9 | 174.8° | 175.3° |
| O1 | C8 | C9 | H12 | 0.0° | 180.0° |
| O1 | C8 | C9 | H11 | 120.0° | 60.0° |
| O1 | C8 | C9 | H10 | 120.0° | 60.0° |
| C7 | C10 | O2 | N1 | 179.3° | 180.0° |
| C7 | C10 | N1 | C11 | 2.3° | 5.1° |
| C7 | C10 | N1 | C16 | 174.0° | 174.7° |
| C10 | C7 | N | H9 | 52.0° | 114.6° |
| O2 | C10 | N1 | C11 | 178.4° | 175.0° |
| O2 | C10 | N1 | C16 | 5.3° | 5.3° |
| O2 | C10 | C7 | H | 129.4° | 135.6° |
| C10 | N1 | C11 | C16 | 176.4° | 179.7° |
| C10 | N1 | C11 | C12 | 133.6° | 126.1° |
| C10 | N1 | C16 | C14 | 130.9° | 126.1° |
| N1 | C10 | C7 | H | 51.3° | 44.5° |
| C10 | N1 | C11 | H13 | 105.9° | 114.1° |
| C10 | N1 | C11 | H14 | 13.1° | 6.3° |
| C10 | N1 | C16 | H21 | 108.8° | 6.4° |
| C10 | N1 | C16 | H22 | 10.7° | 114.1° |
| N1 | C11 | C12 | H13 | 120.5° | 119.8° |
| N1 | C11 | C12 | H14 | 120.5° | 119.8° |
| N1 | C11 | C12 | C13 | 50.7° | 54.6° |
| C11 | N1 | C16 | C14 | 52.5° | 53.6° |
| N1 | C11 | C12 | H15 | 170.9° | 65.3° |
| N1 | C11 | C12 | H16 | 69.5° | 174.6° |
| N1 | C11 | H13 | H14 | 118.5° | 120.4° |
| C11 | N1 | C16 | H21 | 67.8° | 173.4° |
| C11 | N1 | C16 | H22 | 172.7° | 66.1° |
| C11 | C12 | C13 | H15 | 120.2° | 119.9° |
| C11 | C12 | C13 | H16 | 120.2° | 120.1° |
| C11 | C12 | C13 | C14 | 56.0° | 61.3° |
| C12 | C11 | N1 | C16 | 49.9° | 53.6° |
| C11 | C12 | C13 | H17 | 64.1° | 178.7° |
| C11 | C12 | C13 | H18 | 176.1° | 58.6° |
| C11 | C12 | H15 | H16 | 119.4° | 120.2° |
| C12 | C11 | H13 | H14 | 118.5° | 120.3° |
| C12 | C13 | C14 | H17 | 120.1° | 120.0° |
| C12 | C13 | C14 | H18 | 120.1° | 120.0° |
| C12 | C13 | C14 | C15 | 178.9° | 178.7° |
| C12 | C13 | C14 | C16 | 58.8° | 61.4° |
| C12 | C13 | H17 | H18 | 119.7° | 120.0° |
| C12 | C13 | C14 | H1 | 59.2° | 58.7° |
| C13 | C12 | H15 | H16 | 119.4° | 120.0° |
| C13 | C12 | C11 | H13 | 69.8° | 65.2° |
| C13 | C12 | C11 | H14 | 171.2° | 174.5° |
| C13 | C14 | C15 | C16 | 122.2° | 119.8° |
| C13 | C14 | C15 | H1 | 119.6° | 120.1° |
| C13 | C14 | C15 | N2 | 114.6° | 60.0° |
| C13 | C14 | C15 | O3 | 69.5° | 120.1° |
| C13 | C14 | C16 | H1 | 118.0° | 120.0° |
| C13 | C14 | C16 | N1 | 56.0° | 54.7° |
| C14 | C13 | H17 | H18 | 119.7° | 120.0° |
| C14 | C13 | C12 | H15 | 176.2° | 58.6° |
| C14 | C13 | C12 | H16 | 64.2° | 178.6° |
| C13 | C14 | C16 | H21 | 64.2° | 174.4° |
| C13 | C14 | C16 | H22 | 176.3° | 65.1° |
| C14 | C15 | N2 | O3 | 175.9° | 179.9° |
| C15 | C14 | C16 | H1 | 118.4° | 120.1° |
| C15 | C14 | C16 | N1 | 179.6° | 174.6° |
| C15 | C14 | C13 | H17 | 61.0° | 58.7° |
| C15 | C14 | C13 | H18 | 58.8° | 61.3° |
| C14 | C15 | N2 | H19 | 175.9° | 179.9° |
| C14 | C15 | N2 | H20 | 4.2° | 0.0° |
| C15 | C14 | C16 | H21 | 59.4° | 65.7° |
| C15 | C14 | C16 | H22 | 60.1° | 54.8° |
| N2 | C15 | C14 | C16 | 123.2° | 179.8° |
| C15 | N2 | H19 | H20 | 180.0° | 179.9° |
| N2 | C15 | C14 | H1 | 4.9° | 60.0° |
| O3 | C15 | C14 | C16 | 52.7° | 0.3° |
| O3 | C15 | N2 | H19 | 0.0° | 0.0° |
| O3 | C15 | N2 | H20 | 180.0° | 179.9° |
| O3 | C15 | C14 | H1 | 171.0° | 119.9° |
| C14 | C16 | N1 | H21 | 120.2° | 119.7° |
| C14 | C16 | N1 | H22 | 120.3° | 119.8° |
| C16 | C14 | C13 | H17 | 61.3° | 178.6° |
| C16 | C14 | C13 | H18 | 178.9° | 58.6° |
| C14 | C16 | H21 | H22 | 119.3° | 120.3° |
| N1 | C16 | C14 | H1 | 62.0° | 65.3° |
| C16 | N1 | C11 | H13 | 70.5° | 66.1° |
| C16 | N1 | C11 | H14 | 170.5° | 173.4° |
| N1 | C16 | H21 | H22 | 119.3° | 120.4° |
| H7 | C4 | C5 | H8 | 0.2° | 0.1° |
| H7 | C4 | C3 | H6 | 0.4° | 0.3° |
| H | C7 | N | H9 | 168.7° | 5.3° |
| H17 | C13 | C14 | H1 | 179.3° | 61.3° |
| H17 | C13 | C12 | H15 | 56.1° | 61.4° |
| H17 | C13 | C12 | H16 | 175.7° | 58.6° |
| H18 | C13 | C14 | H1 | 60.9° | 178.6° |
| H18 | C13 | C12 | H15 | 63.7° | 178.6° |
| H18 | C13 | C12 | H16 | 56.0° | 61.4° |
| H1 | C14 | C16 | H21 | 177.8° | 54.4° |
| H1 | C14 | C16 | H22 | 58.3° | 174.9° |
| H15 | C12 | C11 | H13 | 50.4° | 174.9° |
| H15 | C12 | C11 | H14 | 68.6° | 54.6° |
| H16 | C12 | C11 | H13 | 170.0° | 54.8° |
| H16 | C12 | C11 | H14 | 51.0° | 65.5° |
| H12 | C9 | H11 | H10 | 120.0° | 120.0° |
| H3 | C | H4 | H2 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 1.0° | 0.3° |
