A1BP6
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 | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | 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 | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C9 | sing | 1.51Å | 1.52Å | |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | N | sing | 1.35Å | 1.36Å | |
| N | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| N1 | C14 | sing | 1.35Å | 1.33Å | |
| C14 | O2 | doub | 1.21Å | 1.23Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| N | C15 | sing | 1.47Å | 1.47Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | 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 | 117.5° | 117.0° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H4 | 109.4° | 109.5° |
| O | C1 | C2 | 123.7° | 120.0° |
| O | C1 | C6 | 115.1° | 120.1° |
| C1 | C2 | C3 | 119.5° | 119.9° |
| C2 | C1 | C6 | 121.1° | 119.9° |
| C1 | C2 | H5 | 120.3° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C2 | C3 | H6 | 119.9° | 120.0° |
| C3 | C2 | H5 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.1° |
| C3 | C4 | H7 | 119.9° | 119.9° |
| C4 | C3 | H6 | 120.0° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C5 | C4 | H7 | 119.9° | 119.9° |
| C4 | C5 | H8 | 119.4° | 120.0° |
| C5 | C6 | C1 | 117.8° | 120.0° |
| C5 | C6 | C7 | 122.1° | 120.0° |
| C6 | C5 | H8 | 119.4° | 120.0° |
| C1 | C6 | C7 | 120.2° | 120.0° |
| C6 | C7 | C8 | 113.1° | 109.4° |
| C6 | C7 | C9 | 109.4° | 109.5° |
| C6 | C7 | H | 108.7° | 109.4° |
| C8 | C7 | C9 | 108.4° | 109.5° |
| C8 | C7 | H | 108.6° | 109.5° |
| C7 | C8 | H11 | 109.5° | 109.5° |
| C7 | C8 | H9 | 109.5° | 109.4° |
| C7 | C8 | H10 | 109.4° | 109.4° |
| C7 | C9 | O1 | 119.9° | 119.9° |
| C7 | C9 | N | 118.8° | 120.0° |
| C9 | C7 | H | 108.7° | 109.5° |
| O1 | C9 | N | 121.2° | 120.1° |
| C9 | N | C10 | 127.6° | 120.6° |
| C9 | N | C15 | 119.3° | 120.6° |
| N | C10 | C11 | 111.9° | 108.8° |
| C10 | N | C15 | 113.1° | 118.8° |
| N | C10 | H12 | 108.8° | 109.6° |
| N | C10 | H13 | 108.9° | 109.7° |
| C10 | C11 | C12 | 111.5° | 109.3° |
| C11 | C10 | H12 | 108.9° | 109.6° |
| C11 | C10 | H13 | 108.8° | 109.6° |
| C10 | C11 | H14 | 109.0° | 109.5° |
| C10 | C11 | H15 | 109.0° | 109.5° |
| C11 | C12 | C13 | 110.7° | 109.5° |
| C11 | C12 | H16 | 109.2° | 109.5° |
| C11 | C12 | H17 | 109.2° | 109.5° |
| C12 | C11 | H14 | 109.0° | 109.5° |
| C12 | C11 | H15 | 108.9° | 109.5° |
| C12 | C13 | C14 | 112.0° | 109.5° |
| C12 | C13 | C15 | 110.9° | 109.4° |
| C12 | C13 | H1 | 106.8° | 109.5° |
| C13 | C12 | H16 | 109.2° | 109.5° |
| C13 | C12 | H17 | 109.2° | 109.4° |
| C13 | C14 | N1 | 116.9° | 120.0° |
| C13 | C14 | O2 | 121.0° | 120.0° |
| C14 | C13 | C15 | 113.0° | 109.5° |
| C14 | C13 | H1 | 107.0° | 109.5° |
| N1 | C14 | O2 | 122.1° | 120.0° |
| C14 | N1 | H18 | 120.0° | 120.0° |
| C14 | N1 | H19 | 120.0° | 120.0° |
| C13 | C15 | N | 109.7° | 108.8° |
| C15 | C13 | H1 | 106.9° | 109.5° |
| C13 | C15 | H20 | 109.4° | 109.5° |
| C13 | C15 | H21 | 109.4° | 109.6° |
| N | C15 | H20 | 109.4° | 109.5° |
| N | C15 | H21 | 109.4° | 109.7° |
| H18 | N1 | H19 | 120.0° | 120.0° |
| H11 | C8 | H9 | 109.5° | 109.5° |
| H11 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.4° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.6° |
| H20 | C15 | H21 | 109.5° | 109.6° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.4° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.4° |
| H2 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 3.8° | 0.0° |
| C | O | C1 | C6 | 177.5° | 179.7° |
| O | C | H3 | H2 | 120.0° | 120.0° |
| O | C | H3 | H4 | 120.0° | 120.0° |
| O | C | H2 | H4 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 178.5° | 179.7° |
| O | C1 | C2 | C3 | 179.7° | 180.0° |
| O | C1 | C6 | C5 | 178.0° | 179.8° |
| O | C1 | C6 | C7 | 2.1° | 0.3° |
| C1 | O | C | H3 | 180.0° | 180.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| C1 | O | C | H4 | 60.0° | 60.0° |
| O | C1 | C2 | H5 | 0.3° | 0.3° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.3° | 0.6° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | C7 | 179.3° | 180.0° |
| C1 | C2 | C3 | H6 | 178.8° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.5° | 0.6° |
| C3 | C2 | C1 | C6 | 1.1° | 0.3° |
| C2 | C3 | C4 | H7 | 179.5° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 2.4° | 0.3° |
| C3 | C4 | C5 | H8 | 177.7° | 179.7° |
| C4 | C3 | C2 | H5 | 178.7° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.4° | 0.0° |
| C4 | C5 | C6 | C7 | 177.6° | 180.0° |
| C5 | C4 | C3 | H6 | 179.5° | 180.0° |
| C5 | C6 | C1 | C7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 8.2° | 60.1° |
| C5 | C6 | C7 | C9 | 112.7° | 60.0° |
| C6 | C5 | C4 | H7 | 177.6° | 179.9° |
| C5 | C6 | C7 | H | 128.8° | 179.9° |
| C1 | C6 | C7 | C8 | 171.8° | 120.0° |
| C1 | C6 | C7 | C9 | 67.3° | 120.0° |
| C1 | C6 | C5 | H8 | 177.6° | 180.0° |
| C1 | C6 | C7 | H | 51.2° | 0.0° |
| C6 | C1 | C2 | H5 | 178.9° | 180.0° |
| C6 | C7 | C8 | C9 | 121.4° | 120.0° |
| C6 | C7 | C8 | H | 120.7° | 120.0° |
| C6 | C7 | C9 | H | 118.5° | 119.9° |
| C6 | C7 | C9 | O1 | 54.3° | 97.2° |
| C6 | C7 | C9 | N | 129.6° | 82.8° |
| C7 | C6 | C5 | H8 | 2.4° | 0.1° |
| C6 | C7 | C8 | H11 | 180.0° | 55.2° |
| C6 | C7 | C8 | H9 | 60.0° | 64.8° |
| C6 | C7 | C8 | H10 | 60.0° | 175.2° |
| C8 | C7 | C9 | H | 117.8° | 120.1° |
| C8 | C7 | C9 | O1 | 69.4° | 22.8° |
| C8 | C7 | C9 | N | 106.7° | 157.2° |
| C7 | C8 | H11 | H9 | 120.1° | 120.0° |
| C7 | C8 | H11 | H10 | 120.0° | 120.0° |
| C7 | C8 | H9 | H10 | 120.0° | 119.9° |
| C7 | C9 | O1 | N | 176.0° | 180.0° |
| C7 | C9 | N | C10 | 13.4° | 5.0° |
| C7 | C9 | N | C15 | 166.1° | 175.1° |
| C9 | C7 | C8 | H11 | 58.5° | 175.2° |
| C9 | C7 | C8 | H9 | 178.6° | 55.2° |
| C9 | C7 | C8 | H10 | 61.4° | 64.8° |
| O1 | C9 | N | C10 | 170.6° | 175.0° |
| O1 | C9 | N | C15 | 9.9° | 5.0° |
| O1 | C9 | C7 | H | 172.8° | 142.9° |
| C9 | N | C10 | C15 | 179.5° | 180.0° |
| C9 | N | C10 | C11 | 122.9° | 126.4° |
| C9 | N | C15 | C13 | 120.2° | 126.4° |
| N | C9 | C7 | H | 11.1° | 37.1° |
| C9 | N | C10 | H12 | 116.7° | 6.6° |
| C9 | N | C10 | H13 | 2.6° | 113.7° |
| C9 | N | C15 | H20 | 119.7° | 113.9° |
| C9 | N | C15 | H21 | 0.2° | 6.5° |
| N | C10 | C11 | H12 | 120.4° | 119.8° |
| N | C10 | C11 | H13 | 120.4° | 119.9° |
| N | C10 | C11 | C12 | 51.7° | 54.7° |
| C10 | N | C15 | C13 | 59.3° | 53.6° |
| N | C10 | H12 | H13 | 118.9° | 120.5° |
| C10 | N | C15 | H20 | 60.7° | 66.1° |
| C10 | N | C15 | H21 | 179.4° | 173.5° |
| N | C10 | C11 | H14 | 172.0° | 174.6° |
| N | C10 | C11 | H15 | 68.6° | 65.3° |
| C10 | C11 | C12 | H14 | 120.3° | 119.9° |
| C10 | C11 | C12 | H15 | 120.3° | 120.0° |
| C10 | C11 | C12 | C13 | 50.9° | 61.4° |
| C11 | C10 | N | C15 | 56.6° | 53.6° |
| C11 | C10 | H12 | H13 | 118.9° | 120.3° |
| C10 | C11 | C12 | H16 | 69.3° | 178.6° |
| C10 | C11 | C12 | H17 | 171.1° | 58.6° |
| C10 | C11 | H14 | H15 | 119.1° | 120.1° |
| C11 | C12 | C13 | H16 | 120.2° | 120.0° |
| C11 | C12 | C13 | H17 | 120.2° | 120.0° |
| C11 | C12 | C13 | C14 | 178.5° | 178.7° |
| C11 | C12 | C13 | C15 | 54.4° | 61.4° |
| C12 | C11 | C10 | H12 | 68.7° | 174.5° |
| C12 | C11 | C10 | H13 | 172.0° | 65.3° |
| C11 | C12 | C13 | H1 | 61.7° | 58.6° |
| C11 | C12 | H16 | H17 | 119.4° | 120.0° |
| C12 | C11 | H14 | H15 | 119.0° | 120.1° |
| C12 | C13 | C14 | C15 | 126.0° | 119.9° |
| C12 | C13 | C14 | H1 | 116.7° | 120.1° |
| C12 | C13 | C14 | N1 | 110.8° | 60.1° |
| C12 | C13 | C14 | O2 | 68.1° | 120.0° |
| C12 | C13 | C15 | H1 | 116.0° | 120.0° |
| C12 | C13 | C15 | N | 57.8° | 54.6° |
| C12 | C13 | C15 | H20 | 62.2° | 65.1° |
| C12 | C13 | C15 | H21 | 177.8° | 174.6° |
| C13 | C12 | H16 | H17 | 119.5° | 120.0° |
| C13 | C12 | C11 | H14 | 171.2° | 178.7° |
| C13 | C12 | C11 | H15 | 69.4° | 58.6° |
| C13 | C14 | N1 | O2 | 178.9° | 180.0° |
| C14 | C13 | C15 | H1 | 117.4° | 120.0° |
| C14 | C13 | C15 | N | 175.6° | 174.5° |
| C13 | C14 | N1 | H18 | 178.9° | 0.0° |
| C13 | C14 | N1 | H19 | 1.1° | 179.7° |
| C14 | C13 | C15 | H20 | 64.3° | 54.8° |
| C14 | C13 | C15 | H21 | 55.6° | 65.5° |
| C14 | C13 | C12 | H16 | 61.3° | 58.7° |
| C14 | C13 | C12 | H17 | 58.3° | 61.3° |
| N1 | C14 | C13 | C15 | 123.2° | 180.0° |
| C14 | N1 | H18 | H19 | 180.0° | 179.7° |
| N1 | C14 | C13 | H1 | 5.8° | 60.0° |
| O2 | C14 | C13 | C15 | 57.9° | 0.1° |
| O2 | C14 | N1 | H18 | 0.0° | 179.9° |
| O2 | C14 | N1 | H19 | 180.0° | 0.3° |
| O2 | C14 | C13 | H1 | 175.3° | 120.0° |
| C13 | C15 | N | H20 | 120.0° | 119.7° |
| C13 | C15 | N | H21 | 120.0° | 119.9° |
| C13 | C15 | H20 | H21 | 119.9° | 120.3° |
| C15 | C13 | C12 | H16 | 65.8° | 178.6° |
| C15 | C13 | C12 | H17 | 174.6° | 58.6° |
| C15 | N | C10 | H12 | 63.8° | 173.4° |
| C15 | N | C10 | H13 | 177.0° | 66.3° |
| N | C15 | C13 | H1 | 58.2° | 65.4° |
| N | C15 | H20 | H21 | 119.9° | 120.5° |
| H7 | C4 | C5 | H8 | 2.3° | 0.0° |
| H7 | C4 | C3 | H6 | 0.5° | 0.3° |
| H | C7 | C8 | H11 | 59.4° | 64.8° |
| H | C7 | C8 | H9 | 60.7° | 175.2° |
| H | C7 | C8 | H10 | 179.4° | 55.3° |
| H11 | C8 | H9 | H10 | 120.0° | 120.1° |
| H12 | C10 | C11 | H14 | 51.6° | 65.6° |
| H12 | C10 | C11 | H15 | 171.0° | 54.5° |
| H13 | C10 | C11 | H14 | 67.6° | 54.6° |
| H13 | C10 | C11 | H15 | 51.7° | 174.7° |
| H1 | C13 | C15 | H20 | 178.2° | 174.9° |
| H1 | C13 | C15 | H21 | 61.8° | 54.6° |
| H1 | C13 | C12 | H16 | 178.1° | 61.4° |
| H1 | C13 | C12 | H17 | 58.5° | 178.6° |
| H16 | C12 | C11 | H14 | 51.0° | 58.7° |
| H16 | C12 | C11 | H15 | 170.4° | 61.4° |
| H17 | C12 | C11 | H14 | 68.6° | 61.3° |
| H17 | C12 | C11 | H15 | 50.8° | 178.6° |
| H3 | C | H2 | H4 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 1.2° | 0.3° |
