A1BPF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.55Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.41Å | 1.44Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.34Å | Aromatic |
| C9 | O2 | sing | 1.34Å | 1.38Å | Aromatic |
| O2 | C10 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | C7 | doub | 1.35Å | 1.37Å | Aromatic |
| C6 | C11 | sing | 1.54Å | 1.55Å | |
| C11 | C12 | sing | 1.54Å | 1.54Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| C13 | C6 | sing | 1.54Å | 1.56Å | |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C14 | sing | 1.54Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.9° | 120.0° |
| N | C | C1 | 116.0° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.0° | 120.0° |
| C | C1 | C2 | 111.2° | 109.5° |
| C | C1 | C14 | 114.4° | 109.4° |
| C | C1 | H | 107.5° | 109.5° |
| C1 | C2 | C3 | 110.8° | 109.5° |
| C2 | C1 | C14 | 108.9° | 109.3° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C1 | C2 | H3 | 109.2° | 109.5° |
| C2 | C1 | H | 107.3° | 109.5° |
| C2 | C3 | C4 | 110.6° | 109.3° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| C2 | C3 | H5 | 109.2° | 109.5° |
| C3 | C2 | H4 | 109.1° | 109.4° |
| C3 | C2 | H3 | 109.1° | 109.5° |
| C3 | C4 | N1 | 112.4° | 108.8° |
| C3 | C4 | H8 | 108.8° | 109.6° |
| C3 | C4 | H7 | 108.7° | 109.7° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H5 | 109.2° | 109.5° |
| C4 | N1 | C5 | 125.4° | 120.7° |
| C4 | N1 | C14 | 114.7° | 118.7° |
| N1 | C4 | H8 | 108.7° | 109.6° |
| N1 | C4 | H7 | 108.7° | 109.6° |
| N1 | C5 | O1 | 121.7° | 120.0° |
| N1 | C5 | C6 | 121.5° | 120.0° |
| C5 | N1 | C14 | 119.8° | 120.6° |
| O1 | C5 | C6 | 116.8° | 120.0° |
| C5 | C6 | C7 | 105.9° | 112.9° |
| C5 | C6 | C11 | 115.7° | 113.6° |
| C5 | C6 | C13 | 121.2° | 113.6° |
| C6 | C7 | C8 | 124.2° | 126.6° |
| C6 | C7 | C10 | 129.9° | 126.6° |
| C7 | C6 | C11 | 112.1° | 113.6° |
| C7 | C6 | C13 | 113.4° | 113.7° |
| C7 | C8 | C9 | 107.0° | 106.8° |
| C8 | C7 | C10 | 105.5° | 106.8° |
| C7 | C8 | H9 | 126.5° | 126.5° |
| C8 | C9 | O2 | 110.8° | 108.4° |
| C9 | C8 | H9 | 126.5° | 126.6° |
| C8 | C9 | H10 | 124.6° | 125.7° |
| C9 | O2 | C10 | 106.0° | 109.5° |
| O2 | C9 | H10 | 124.6° | 125.8° |
| O2 | C10 | C7 | 110.7° | 108.4° |
| O2 | C10 | H11 | 124.7° | 125.8° |
| C7 | C10 | H11 | 124.6° | 125.8° |
| C6 | C11 | C12 | 89.4° | 87.1° |
| C11 | C6 | C13 | 87.9° | 87.1° |
| C6 | C11 | H13 | 114.2° | 113.6° |
| C6 | C11 | H12 | 114.2° | 113.6° |
| C11 | C12 | C13 | 89.3° | 87.1° |
| C11 | C12 | H14 | 114.3° | 113.6° |
| C11 | C12 | H15 | 114.2° | 113.7° |
| C12 | C11 | H13 | 114.2° | 113.6° |
| C12 | C11 | H12 | 114.2° | 113.6° |
| C12 | C13 | C6 | 89.4° | 87.1° |
| C12 | C13 | H17 | 114.3° | 113.6° |
| C12 | C13 | H16 | 114.2° | 113.7° |
| C13 | C12 | H14 | 114.3° | 113.6° |
| C13 | C12 | H15 | 114.2° | 113.6° |
| C6 | C13 | H17 | 114.2° | 113.6° |
| C6 | C13 | H16 | 114.2° | 113.5° |
| N1 | C14 | C1 | 110.3° | 108.6° |
| N1 | C14 | H19 | 109.2° | 109.5° |
| N1 | C14 | H18 | 109.2° | 109.6° |
| C1 | C14 | H19 | 109.3° | 109.7° |
| C1 | C14 | H18 | 109.3° | 109.9° |
| C14 | C1 | H | 107.3° | 109.7° |
| H8 | C4 | H7 | 109.5° | 109.6° |
| H17 | C13 | H16 | 109.4° | 112.9° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.4° |
| H19 | C14 | H18 | 109.4° | 109.6° |
| H1 | N | H2 | 120.0° | 120.0° |
| H14 | C12 | H15 | 109.5° | 112.8° |
| H13 | C11 | H12 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 179.1° | 179.9° |
| N | C | C1 | C2 | 100.4° | 60.0° |
| N | C | C1 | C14 | 135.9° | 179.7° |
| N | C | C1 | H | 16.8° | 60.0° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 80.4° | 120.1° |
| O | C | C1 | C14 | 43.3° | 0.3° |
| O | C | C1 | H | 162.4° | 119.9° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C14 | 126.9° | 119.8° |
| C | C1 | C2 | H | 117.3° | 120.1° |
| C | C1 | C2 | C3 | 174.7° | 178.7° |
| C | C1 | C14 | N1 | 177.3° | 174.7° |
| C | C1 | C14 | H | 119.2° | 120.2° |
| C | C1 | C2 | H4 | 54.5° | 61.3° |
| C | C1 | C2 | H3 | 65.1° | 58.6° |
| C | C1 | C14 | H19 | 57.2° | 65.7° |
| C | C1 | C14 | H18 | 62.5° | 54.9° |
| C1 | C | N | H1 | 179.2° | 0.0° |
| C1 | C | N | H2 | 0.8° | 179.9° |
| C1 | C2 | C3 | H4 | 120.2° | 120.0° |
| C1 | C2 | C3 | H3 | 120.2° | 120.1° |
| C1 | C2 | C3 | C4 | 55.0° | 61.3° |
| C2 | C1 | C14 | N1 | 57.7° | 54.9° |
| C2 | C1 | C14 | H | 115.8° | 120.0° |
| C1 | C2 | C3 | H6 | 65.2° | 178.7° |
| C1 | C2 | C3 | H5 | 175.2° | 58.6° |
| C1 | C2 | H4 | H3 | 119.4° | 120.0° |
| C2 | C1 | C14 | H19 | 177.8° | 174.5° |
| C2 | C1 | C14 | H18 | 62.5° | 64.9° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | H5 | 120.2° | 119.9° |
| C2 | C3 | C4 | N1 | 50.9° | 54.6° |
| C3 | C2 | C1 | C14 | 58.4° | 61.5° |
| C2 | C3 | C4 | H8 | 171.3° | 65.2° |
| C2 | C3 | C4 | H7 | 69.6° | 174.5° |
| C2 | C3 | H6 | H5 | 119.5° | 120.1° |
| C3 | C2 | H4 | H3 | 119.4° | 119.9° |
| C3 | C2 | C1 | H | 57.4° | 58.6° |
| C3 | C4 | N1 | H8 | 120.4° | 119.8° |
| C3 | C4 | N1 | H7 | 120.4° | 119.9° |
| C3 | C4 | N1 | C5 | 129.5° | 126.4° |
| C3 | C4 | N1 | C14 | 52.6° | 53.9° |
| C3 | C4 | H8 | H7 | 118.7° | 120.4° |
| C4 | C3 | H6 | H5 | 119.5° | 120.1° |
| C4 | C3 | C2 | H4 | 175.2° | 58.7° |
| C4 | C3 | C2 | H3 | 65.2° | 178.6° |
| C4 | N1 | C5 | C14 | 177.8° | 179.7° |
| C4 | N1 | C5 | O1 | 169.0° | 175.3° |
| C4 | N1 | C5 | C6 | 12.3° | 4.7° |
| C4 | N1 | C14 | C1 | 56.0° | 53.9° |
| N1 | C4 | H8 | H7 | 118.6° | 120.3° |
| N1 | C4 | C3 | H6 | 69.3° | 174.6° |
| N1 | C4 | C3 | H5 | 171.1° | 65.3° |
| C4 | N1 | C14 | H19 | 176.1° | 173.6° |
| C4 | N1 | C14 | H18 | 64.2° | 66.1° |
| N1 | C5 | O1 | C6 | 178.8° | 180.0° |
| N1 | C5 | C6 | C7 | 102.4° | 68.9° |
| N1 | C5 | C6 | C11 | 132.7° | 62.3° |
| N1 | C5 | C6 | C13 | 28.5° | 159.7° |
| C5 | N1 | C14 | C1 | 126.0° | 126.3° |
| C5 | N1 | C4 | H8 | 9.0° | 113.8° |
| C5 | N1 | C4 | H7 | 110.1° | 6.5° |
| C5 | N1 | C14 | H19 | 5.8° | 6.6° |
| C5 | N1 | C14 | H18 | 113.9° | 113.6° |
| O1 | C5 | C6 | C7 | 78.8° | 111.1° |
| O1 | C5 | C6 | C11 | 46.1° | 117.7° |
| O1 | C5 | C6 | C13 | 150.3° | 20.3° |
| O1 | C5 | N1 | C14 | 13.2° | 4.4° |
| C5 | C6 | C7 | C11 | 127.0° | 131.2° |
| C5 | C6 | C7 | C13 | 135.3° | 131.3° |
| C5 | C6 | C7 | C8 | 134.7° | 54.5° |
| C5 | C6 | C7 | C10 | 36.7° | 125.8° |
| C5 | C6 | C11 | C13 | 124.0° | 114.5° |
| C5 | C6 | C11 | C12 | 138.8° | 89.1° |
| C5 | C6 | C13 | C12 | 133.9° | 89.1° |
| C6 | C5 | N1 | C14 | 165.5° | 175.6° |
| C5 | C6 | C13 | H17 | 17.5° | 156.4° |
| C5 | C6 | C13 | H16 | 109.6° | 25.5° |
| C5 | C6 | C11 | H13 | 22.4° | 25.4° |
| C5 | C6 | C11 | H12 | 104.8° | 156.4° |
| C6 | C7 | C8 | C10 | 173.1° | 179.7° |
| C6 | C7 | C8 | C9 | 171.5° | 179.9° |
| C6 | C7 | C10 | O2 | 171.1° | 180.0° |
| C7 | C6 | C11 | C13 | 114.5° | 114.7° |
| C7 | C6 | C11 | C12 | 99.6° | 140.1° |
| C7 | C6 | C13 | C12 | 98.4° | 140.0° |
| C6 | C7 | C8 | H9 | 8.4° | 0.1° |
| C6 | C7 | C10 | H11 | 8.8° | 0.1° |
| C7 | C6 | C13 | H17 | 145.1° | 25.4° |
| C7 | C6 | C13 | H16 | 18.1° | 105.4° |
| C7 | C6 | C11 | H13 | 144.0° | 105.4° |
| C7 | C6 | C11 | H12 | 16.8° | 25.6° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C8 | C9 | O2 | 1.2° | 0.1° |
| C8 | C7 | C10 | O2 | 1.5° | 0.3° |
| C8 | C7 | C6 | C11 | 7.6° | 174.3° |
| C8 | C7 | C6 | C13 | 90.0° | 76.8° |
| C8 | C7 | C10 | H11 | 178.6° | 179.8° |
| C7 | C8 | C9 | H10 | 178.8° | 180.0° |
| C8 | C9 | O2 | H10 | 180.0° | 179.9° |
| C8 | C9 | O2 | C10 | 0.3° | 0.1° |
| C9 | C8 | C7 | C10 | 1.6° | 0.3° |
| C9 | O2 | C10 | C7 | 0.8° | 0.2° |
| O2 | C9 | C8 | H9 | 178.9° | 180.0° |
| C9 | O2 | C10 | H11 | 179.2° | 179.8° |
| O2 | C10 | C7 | H11 | 180.0° | 179.9° |
| C10 | O2 | C9 | H10 | 179.7° | 179.9° |
| C10 | C7 | C6 | C11 | 163.7° | 5.3° |
| C10 | C7 | C6 | C13 | 98.6° | 102.8° |
| C10 | C7 | C8 | H9 | 178.4° | 179.8° |
| C6 | C11 | C12 | H13 | 116.4° | 114.5° |
| C6 | C11 | C12 | H12 | 116.4° | 114.5° |
| C11 | C6 | C13 | C12 | 14.9° | 25.4° |
| C11 | C6 | C13 | H17 | 101.6° | 89.1° |
| C11 | C6 | C13 | H16 | 131.4° | 140.1° |
| C6 | C11 | C12 | H14 | 131.5° | 140.0° |
| C6 | C11 | C12 | H15 | 101.4° | 89.2° |
| C6 | C11 | H13 | H12 | 129.5° | 131.3° |
| C11 | C12 | C13 | H14 | 116.4° | 114.5° |
| C11 | C12 | C13 | H15 | 116.4° | 114.6° |
| C11 | C12 | C13 | H17 | 101.4° | 89.1° |
| C11 | C12 | C13 | H16 | 131.5° | 139.9° |
| C11 | C12 | H14 | H15 | 129.6° | 131.3° |
| C12 | C11 | H13 | H12 | 129.6° | 131.3° |
| C12 | C13 | C6 | H17 | 116.5° | 114.6° |
| C12 | C13 | C6 | H16 | 116.5° | 114.6° |
| C12 | C13 | H17 | H16 | 129.5° | 131.4° |
| C13 | C12 | H14 | H15 | 129.6° | 131.2° |
| C13 | C12 | C11 | H13 | 101.4° | 139.9° |
| C13 | C12 | C11 | H12 | 131.5° | 89.1° |
| C6 | C13 | H17 | H16 | 129.5° | 131.1° |
| C6 | C13 | C12 | H14 | 131.5° | 140.0° |
| C6 | C13 | C12 | H15 | 101.4° | 89.2° |
| C13 | C6 | C11 | H13 | 101.6° | 140.0° |
| C13 | C6 | C11 | H12 | 131.3° | 89.1° |
| N1 | C14 | C1 | H19 | 120.1° | 119.6° |
| N1 | C14 | C1 | H18 | 120.1° | 119.8° |
| C14 | N1 | C4 | H8 | 173.0° | 66.0° |
| C14 | N1 | C4 | H7 | 67.8° | 173.8° |
| N1 | C14 | H19 | H18 | 119.5° | 120.2° |
| N1 | C14 | C1 | H | 58.2° | 65.1° |
| C14 | C1 | C2 | H4 | 178.6° | 58.5° |
| C14 | C1 | C2 | H3 | 61.8° | 178.4° |
| C1 | C14 | H19 | H18 | 119.6° | 120.7° |
| H8 | C4 | C3 | H6 | 51.1° | 54.8° |
| H8 | C4 | C3 | H5 | 68.5° | 174.9° |
| H7 | C4 | C3 | H6 | 170.3° | 65.5° |
| H7 | C4 | C3 | H5 | 50.6° | 54.6° |
| H9 | C8 | C9 | H10 | 1.2° | 0.0° |
| H17 | C13 | C12 | H14 | 15.0° | 25.4° |
| H17 | C13 | C12 | H15 | 142.2° | 156.2° |
| H16 | C13 | C12 | H14 | 112.1° | 105.5° |
| H16 | C13 | C12 | H15 | 15.1° | 25.3° |
| H6 | C3 | C2 | H4 | 55.0° | 61.2° |
| H6 | C3 | C2 | H3 | 174.6° | 58.6° |
| H5 | C3 | C2 | H4 | 64.6° | 178.6° |
| H5 | C3 | C2 | H3 | 55.0° | 61.5° |
| H4 | C2 | C1 | H | 62.8° | 178.6° |
| H3 | C2 | C1 | H | 177.6° | 61.4° |
| H19 | C14 | C1 | H | 62.0° | 54.5° |
| H18 | C14 | C1 | H | 178.3° | 175.0° |
| H14 | C12 | C11 | H13 | 15.1° | 105.5° |
| H14 | C12 | C11 | H12 | 112.1° | 25.5° |
| H15 | C12 | C11 | H13 | 142.2° | 25.3° |
| H15 | C12 | C11 | H12 | 15.1° | 156.3° |
