A1BPV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.40Å | |
| O | C1 | sing | 1.43Å | 1.40Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.41Å | |
| N | C8 | sing | 1.35Å | 1.36Å | |
| O1 | C8 | doub | 1.22Å | 1.22Å | |
| C8 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N2 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O2 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 111.3° | 114.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H1 | 109.4° | 109.5° |
| O | C1 | C2 | 109.8° | 109.5° |
| O | C1 | H4 | 109.4° | 109.4° |
| O | C1 | H5 | 109.4° | 109.5° |
| C1 | C2 | C3 | 118.4° | 120.0° |
| C1 | C2 | C7 | 123.2° | 120.0° |
| C2 | C1 | H4 | 109.4° | 109.5° |
| C2 | C1 | H5 | 109.4° | 109.5° |
| C2 | C3 | C4 | 121.0° | 120.1° |
| C3 | C2 | C7 | 118.4° | 119.9° |
| C2 | C3 | H6 | 119.5° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | H7 | 119.8° | 119.9° |
| C4 | C3 | H6 | 119.5° | 119.9° |
| C4 | C5 | C6 | 120.3° | 120.1° |
| C5 | C4 | H7 | 119.8° | 119.9° |
| C4 | C5 | H8 | 119.9° | 120.0° |
| C5 | C6 | C7 | 119.7° | 119.9° |
| C6 | C5 | H8 | 119.8° | 119.9° |
| C5 | C6 | H9 | 120.2° | 120.0° |
| C6 | C7 | C2 | 120.3° | 119.8° |
| C6 | C7 | N | 122.7° | 120.1° |
| C7 | C6 | H9 | 120.2° | 120.1° |
| C2 | C7 | N | 116.8° | 120.1° |
| C7 | N | C8 | 125.3° | 120.0° |
| C7 | N | H10 | 117.4° | 120.1° |
| N | C8 | O1 | 121.8° | 120.0° |
| N | C8 | N1 | 115.9° | 120.0° |
| C8 | N | H10 | 117.3° | 119.9° |
| O1 | C8 | N1 | 121.7° | 120.0° |
| C8 | N1 | C9 | 113.2° | 120.7° |
| C8 | N1 | C14 | 119.2° | 120.6° |
| N1 | C9 | C10 | 112.0° | 108.8° |
| C9 | N1 | C14 | 116.8° | 118.7° |
| N1 | C9 | H11 | 108.9° | 109.6° |
| N1 | C9 | H12 | 108.9° | 109.6° |
| C9 | C10 | C11 | 111.3° | 109.3° |
| C9 | C10 | H14 | 109.0° | 109.5° |
| C9 | C10 | H13 | 109.0° | 109.5° |
| C10 | C9 | H11 | 108.8° | 109.6° |
| C10 | C9 | H12 | 108.8° | 109.6° |
| C10 | C11 | C12 | 113.3° | 109.5° |
| C11 | C10 | H14 | 109.0° | 109.5° |
| C11 | C10 | H13 | 109.0° | 109.5° |
| C10 | C11 | H15 | 108.5° | 109.5° |
| C10 | C11 | H16 | 108.5° | 109.4° |
| C11 | C12 | C13 | 111.8° | 109.5° |
| C11 | C12 | C14 | 110.1° | 109.3° |
| C11 | C12 | H | 108.0° | 109.5° |
| C12 | C11 | H15 | 108.5° | 109.5° |
| C12 | C11 | H16 | 108.5° | 109.5° |
| C12 | C13 | N2 | 115.8° | 120.0° |
| C12 | C13 | O2 | 121.1° | 120.0° |
| C13 | C12 | C14 | 110.5° | 109.5° |
| C13 | C12 | H | 108.2° | 109.5° |
| N2 | C13 | O2 | 123.1° | 120.0° |
| C13 | N2 | H18 | 120.0° | 120.1° |
| C13 | N2 | H17 | 120.0° | 120.0° |
| C12 | C14 | N1 | 110.9° | 108.7° |
| C14 | C12 | H | 108.1° | 109.6° |
| C12 | C14 | H19 | 109.1° | 109.6° |
| C12 | C14 | H20 | 109.1° | 109.6° |
| N1 | C14 | H19 | 109.1° | 109.6° |
| N1 | C14 | H20 | 109.1° | 109.6° |
| H14 | C10 | H13 | 109.4° | 109.5° |
| H18 | N2 | H17 | 120.0° | 119.9° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.7° |
| H19 | C14 | H20 | 109.5° | 109.7° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 140.5° | 180.0° |
| C | O | C1 | H4 | 99.4° | 60.0° |
| C | O | C1 | H5 | 20.5° | 60.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H3 | H1 | 119.9° | 120.0° |
| O | C1 | C2 | H4 | 120.1° | 119.9° |
| O | C1 | C2 | H5 | 120.1° | 120.0° |
| O | C1 | C2 | C3 | 5.9° | 0.0° |
| O | C1 | C2 | C7 | 174.5° | 179.6° |
| O | C1 | H4 | H5 | 119.8° | 120.0° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | C2 | C3 | C7 | 179.7° | 179.6° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C7 | C6 | 178.3° | 179.8° |
| C1 | C2 | C7 | N | 5.4° | 0.2° |
| C1 | C2 | C3 | H6 | 0.1° | 0.5° |
| C2 | C1 | H4 | H5 | 119.8° | 120.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.3° | 0.4° |
| C3 | C2 | C7 | C6 | 1.4° | 0.2° |
| C3 | C2 | C7 | N | 174.9° | 179.7° |
| C2 | C3 | C4 | H7 | 178.7° | 179.8° |
| C3 | C2 | C1 | H4 | 126.0° | 119.9° |
| C3 | C2 | C1 | H5 | 114.2° | 120.0° |
| C3 | C4 | C5 | H7 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.7° | 0.2° |
| C4 | C3 | C2 | C7 | 0.2° | 0.4° |
| C3 | C4 | C5 | H8 | 179.3° | 179.8° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C4 | C5 | C6 | H9 | 179.1° | 180.0° |
| C5 | C4 | C3 | H6 | 178.7° | 180.0° |
| C5 | C6 | C7 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 1.9° | 0.0° |
| C5 | C6 | C7 | N | 174.1° | 180.0° |
| C6 | C5 | C4 | H7 | 179.3° | 180.0° |
| C6 | C7 | C2 | N | 176.3° | 179.9° |
| C6 | C7 | N | C8 | 112.4° | 18.5° |
| C7 | C6 | C5 | H8 | 179.1° | 180.0° |
| C6 | C7 | N | H10 | 67.6° | 161.5° |
| C2 | C7 | N | C8 | 71.4° | 161.4° |
| C2 | C7 | C6 | H9 | 178.0° | 180.0° |
| C2 | C7 | N | H10 | 108.6° | 18.6° |
| C7 | C2 | C3 | H6 | 179.7° | 180.0° |
| C7 | C2 | C1 | H4 | 54.4° | 60.5° |
| C7 | C2 | C1 | H5 | 65.5° | 59.5° |
| C7 | N | C8 | H10 | 180.0° | 180.0° |
| C7 | N | C8 | O1 | 13.3° | 4.8° |
| C7 | N | C8 | N1 | 174.8° | 175.2° |
| N | C7 | C6 | H9 | 5.9° | 0.1° |
| N | C8 | O1 | N1 | 171.5° | 180.0° |
| N | C8 | N1 | C9 | 51.9° | 174.9° |
| N | C8 | N1 | C14 | 164.8° | 5.4° |
| O1 | C8 | N1 | C9 | 136.1° | 5.1° |
| O1 | C8 | N1 | C14 | 7.2° | 174.6° |
| O1 | C8 | N | H10 | 166.7° | 175.2° |
| C8 | N1 | C9 | C14 | 144.2° | 179.7° |
| C8 | N1 | C9 | C10 | 175.9° | 126.1° |
| C8 | N1 | C14 | C12 | 123.8° | 126.1° |
| C8 | N1 | C9 | H11 | 55.6° | 114.1° |
| C8 | N1 | C9 | H12 | 63.7° | 6.3° |
| C8 | N1 | C14 | H19 | 116.0° | 6.3° |
| C8 | N1 | C14 | H20 | 3.6° | 114.1° |
| N1 | C8 | N | H10 | 5.2° | 4.8° |
| N1 | C9 | C10 | H11 | 120.4° | 119.8° |
| N1 | C9 | C10 | H12 | 120.4° | 119.8° |
| N1 | C9 | C10 | C11 | 57.0° | 54.7° |
| C9 | N1 | C14 | C12 | 18.2° | 53.6° |
| N1 | C9 | C10 | H14 | 63.3° | 65.3° |
| N1 | C9 | C10 | H13 | 177.3° | 174.6° |
| N1 | C9 | H11 | H12 | 118.9° | 120.3° |
| C9 | N1 | C14 | H19 | 102.0° | 173.4° |
| C9 | N1 | C14 | H20 | 138.4° | 66.1° |
| C9 | C10 | C11 | H14 | 120.3° | 120.0° |
| C9 | C10 | C11 | H13 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 15.2° | 61.4° |
| C10 | C9 | N1 | C14 | 39.9° | 53.6° |
| C9 | C10 | H14 | H13 | 119.2° | 120.1° |
| C9 | C10 | C11 | H15 | 135.8° | 58.6° |
| C9 | C10 | C11 | H16 | 105.3° | 178.6° |
| C10 | C9 | H11 | H12 | 118.8° | 120.4° |
| C10 | C11 | C12 | H15 | 120.6° | 120.0° |
| C10 | C11 | C12 | H16 | 120.6° | 120.0° |
| C10 | C11 | C12 | C13 | 164.1° | 178.7° |
| C10 | C11 | C12 | C14 | 40.9° | 61.4° |
| C11 | C10 | H14 | H13 | 119.1° | 120.1° |
| C10 | C11 | C12 | H | 77.0° | 58.7° |
| C10 | C11 | H15 | H16 | 118.3° | 120.0° |
| C11 | C10 | C9 | H11 | 177.4° | 65.2° |
| C11 | C10 | C9 | H12 | 63.4° | 174.4° |
| C11 | C12 | C13 | C14 | 123.0° | 119.8° |
| C11 | C12 | C13 | H | 118.8° | 120.0° |
| C11 | C12 | C13 | N2 | 115.0° | 179.9° |
| C11 | C12 | C13 | O2 | 65.7° | 0.1° |
| C11 | C12 | C14 | H | 117.7° | 120.0° |
| C11 | C12 | C14 | N1 | 59.0° | 54.7° |
| C12 | C11 | C10 | H14 | 105.1° | 58.6° |
| C12 | C11 | C10 | H13 | 135.5° | 178.6° |
| C12 | C11 | H15 | H16 | 118.3° | 120.0° |
| C11 | C12 | C14 | H19 | 61.2° | 174.4° |
| C11 | C12 | C14 | H20 | 179.3° | 65.1° |
| C12 | C13 | N2 | O2 | 179.2° | 180.0° |
| C13 | C12 | C14 | H | 118.3° | 120.1° |
| C13 | C12 | C14 | N1 | 177.0° | 174.6° |
| C12 | C13 | N2 | H18 | 179.2° | 180.0° |
| C12 | C13 | N2 | H17 | 0.8° | 0.0° |
| C13 | C12 | C11 | H15 | 43.6° | 61.3° |
| C13 | C12 | C11 | H16 | 75.3° | 58.7° |
| C13 | C12 | C14 | H19 | 62.8° | 65.7° |
| C13 | C12 | C14 | H20 | 56.7° | 54.8° |
| N2 | C13 | C12 | C14 | 121.9° | 60.1° |
| C13 | N2 | H18 | H17 | 180.0° | 179.9° |
| N2 | C13 | C12 | H | 3.7° | 60.1° |
| O2 | C13 | C12 | C14 | 57.3° | 119.9° |
| O2 | C13 | N2 | H18 | 0.0° | 0.0° |
| O2 | C13 | N2 | H17 | 180.0° | 179.9° |
| O2 | C13 | C12 | H | 175.5° | 119.9° |
| C12 | C14 | N1 | H19 | 120.2° | 119.8° |
| C12 | C14 | N1 | H20 | 120.2° | 119.8° |
| C14 | C12 | C11 | H15 | 79.7° | 58.6° |
| C14 | C12 | C11 | H16 | 161.4° | 178.6° |
| C12 | C14 | H19 | H20 | 119.3° | 120.4° |
| N1 | C14 | C12 | H | 58.7° | 65.3° |
| C14 | N1 | C9 | H11 | 160.2° | 66.2° |
| C14 | N1 | C9 | H12 | 80.5° | 173.4° |
| N1 | C14 | H19 | H20 | 119.3° | 120.3° |
| H7 | C4 | C5 | H8 | 0.7° | 0.0° |
| H7 | C4 | C3 | H6 | 1.3° | 0.3° |
| H8 | C5 | C6 | H9 | 0.9° | 0.0° |
| H14 | C10 | C11 | H15 | 15.5° | 178.6° |
| H14 | C10 | C11 | H16 | 134.4° | 61.4° |
| H14 | C10 | C9 | H11 | 57.1° | 174.9° |
| H14 | C10 | C9 | H12 | 176.3° | 54.4° |
| H13 | C10 | C11 | H15 | 103.9° | 61.4° |
| H13 | C10 | C11 | H16 | 15.0° | 58.7° |
| H13 | C10 | C9 | H11 | 62.3° | 54.8° |
| H13 | C10 | C9 | H12 | 56.9° | 65.6° |
| H | C12 | C11 | H15 | 162.5° | 178.7° |
| H | C12 | C11 | H16 | 43.6° | 61.3° |
| H | C12 | C14 | H19 | 178.9° | 54.4° |
| H | C12 | C14 | H20 | 61.5° | 174.9° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
