A1BPN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.44Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| O1 | C6 | doub | 1.21Å | 1.22Å | |
| C6 | N | sing | 1.35Å | 1.35Å | |
| N | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O2 | doub | 1.21Å | 1.24Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N | C12 | sing | 1.47Å | 1.46Å | |
| C13 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| O3 | C13 | sing | 1.36Å | 1.37Å | |
| C14 | O3 | sing | 1.43Å | 1.44Å | |
| C15 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.1° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H1 | 109.4° | 109.5° |
| O | C | H3 | 109.4° | 109.5° |
| O | C1 | C2 | 123.3° | 120.0° |
| O | C1 | C15 | 116.0° | 120.0° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C2 | C1 | C15 | 120.6° | 120.0° |
| C1 | C2 | H4 | 120.2° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.1° |
| C2 | C3 | H5 | 119.5° | 119.9° |
| C3 | C2 | H4 | 120.3° | 120.0° |
| C3 | C4 | C5 | 121.1° | 120.0° |
| C3 | C4 | C13 | 118.7° | 120.1° |
| C4 | C3 | H5 | 119.5° | 120.0° |
| C4 | C5 | C6 | 111.4° | 109.4° |
| C5 | C4 | C13 | 120.1° | 120.0° |
| C4 | C5 | H6 | 109.0° | 109.4° |
| C4 | C5 | H7 | 109.0° | 109.5° |
| C5 | C6 | O1 | 122.1° | 120.0° |
| C5 | C6 | N | 115.3° | 119.9° |
| C6 | C5 | H6 | 109.0° | 109.5° |
| C6 | C5 | H7 | 109.0° | 109.5° |
| O1 | C6 | N | 122.5° | 120.0° |
| C6 | N | C7 | 124.9° | 120.7° |
| C6 | N | C12 | 119.7° | 120.6° |
| N | C7 | C8 | 111.4° | 108.8° |
| C7 | N | C12 | 115.3° | 118.7° |
| N | C7 | H9 | 109.0° | 109.6° |
| N | C7 | H8 | 109.0° | 109.7° |
| C7 | C8 | C9 | 110.7° | 109.3° |
| C8 | C7 | H9 | 109.0° | 109.6° |
| C8 | C7 | H8 | 109.0° | 109.6° |
| C7 | C8 | H10 | 109.2° | 109.5° |
| C7 | C8 | H11 | 109.2° | 109.5° |
| C8 | C9 | C10 | 110.6° | 109.5° |
| C9 | C8 | H10 | 109.2° | 109.5° |
| C9 | C8 | H11 | 109.1° | 109.5° |
| C8 | C9 | H12 | 109.2° | 109.5° |
| C8 | C9 | H13 | 109.2° | 109.5° |
| C9 | C10 | C11 | 112.3° | 109.5° |
| C9 | C10 | C12 | 111.6° | 109.3° |
| C9 | C10 | H | 107.1° | 109.5° |
| C10 | C9 | H12 | 109.2° | 109.5° |
| C10 | C9 | H13 | 109.2° | 109.4° |
| C10 | C11 | N1 | 115.4° | 120.0° |
| C10 | C11 | O2 | 121.1° | 120.0° |
| C11 | C10 | C12 | 111.0° | 109.5° |
| C11 | C10 | H | 107.3° | 109.5° |
| N1 | C11 | O2 | 123.2° | 120.0° |
| C11 | N1 | H15 | 120.0° | 120.0° |
| C11 | N1 | H14 | 120.0° | 120.0° |
| C10 | C12 | N | 108.9° | 108.8° |
| C12 | C10 | H | 107.2° | 109.5° |
| C10 | C12 | H16 | 109.6° | 109.6° |
| C10 | C12 | H17 | 109.6° | 109.6° |
| N | C12 | H16 | 109.6° | 109.6° |
| N | C12 | H17 | 109.6° | 109.8° |
| C4 | C13 | O3 | 114.6° | 120.0° |
| C4 | C13 | C15 | 120.5° | 120.0° |
| C13 | O3 | C14 | 118.7° | 117.0° |
| O3 | C13 | C15 | 124.9° | 120.0° |
| O3 | C14 | H19 | 109.5° | 109.4° |
| O3 | C14 | H18 | 109.5° | 109.4° |
| O3 | C14 | H20 | 109.5° | 109.4° |
| C13 | C15 | C1 | 119.6° | 119.8° |
| C13 | C15 | H21 | 120.2° | 120.1° |
| C1 | C15 | H21 | 120.2° | 120.0° |
| H15 | N1 | H14 | 120.0° | 120.0° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H9 | C7 | H8 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.6° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H19 | C14 | H18 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.4° | 109.5° |
| H18 | C14 | H20 | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H1 | 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 | 0.3° | 0.0° |
| C | O | C1 | C15 | 178.1° | 179.7° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C15 | 177.6° | 179.7° |
| O | C1 | C2 | C3 | 177.2° | 180.0° |
| O | C1 | C15 | C13 | 177.1° | 180.0° |
| O | C1 | C15 | H21 | 2.9° | 0.1° |
| O | C1 | C2 | H4 | 2.8° | 0.0° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.8° | 0.1° |
| C2 | C1 | C15 | C13 | 0.7° | 0.3° |
| C2 | C1 | C15 | H21 | 179.3° | 179.8° |
| C1 | C2 | C3 | H5 | 179.2° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 174.0° | 179.9° |
| C2 | C3 | C4 | C13 | 1.3° | 0.2° |
| C3 | C2 | C1 | C15 | 0.4° | 0.3° |
| C3 | C4 | C5 | C13 | 175.2° | 179.7° |
| C3 | C4 | C5 | C6 | 96.7° | 95.3° |
| C3 | C4 | C13 | O3 | 178.4° | 179.8° |
| C3 | C4 | C13 | C15 | 1.5° | 0.2° |
| C3 | C4 | C5 | H6 | 23.6° | 24.7° |
| C3 | C4 | C5 | H7 | 143.1° | 144.7° |
| C4 | C3 | C2 | H4 | 179.3° | 180.0° |
| C4 | C5 | C6 | H6 | 120.3° | 120.0° |
| C4 | C5 | C6 | H7 | 120.3° | 120.0° |
| C4 | C5 | C6 | O1 | 10.0° | 0.0° |
| C4 | C5 | C6 | N | 170.0° | 180.0° |
| C5 | C4 | C13 | O3 | 6.3° | 0.0° |
| C5 | C4 | C13 | C15 | 173.8° | 180.0° |
| C4 | C5 | H6 | H7 | 119.1° | 120.0° |
| C5 | C4 | C3 | H5 | 6.1° | 0.0° |
| C5 | C6 | O1 | N | 180.0° | 180.0° |
| C5 | C6 | N | C7 | 2.5° | 0.1° |
| C5 | C6 | N | C12 | 173.7° | 180.0° |
| C6 | C5 | C4 | C13 | 88.2° | 85.0° |
| C6 | C5 | H6 | H7 | 119.1° | 120.0° |
| O1 | C6 | N | C7 | 177.5° | 180.0° |
| O1 | C6 | N | C12 | 6.3° | 0.1° |
| O1 | C6 | C5 | H6 | 130.3° | 120.0° |
| O1 | C6 | C5 | H7 | 110.3° | 120.0° |
| C6 | N | C7 | C12 | 176.4° | 179.9° |
| C6 | N | C7 | C8 | 120.2° | 126.3° |
| C6 | N | C12 | C10 | 119.9° | 126.4° |
| N | C6 | C5 | H6 | 49.8° | 60.0° |
| N | C6 | C5 | H7 | 69.7° | 60.1° |
| C6 | N | C7 | H9 | 119.5° | 6.5° |
| C6 | N | C7 | H8 | 0.1° | 113.8° |
| C6 | N | C12 | H16 | 120.2° | 113.9° |
| C6 | N | C12 | H17 | 0.0° | 6.5° |
| N | C7 | C8 | H9 | 120.2° | 119.8° |
| N | C7 | C8 | H8 | 120.3° | 119.9° |
| N | C7 | C8 | C9 | 52.6° | 54.6° |
| C7 | N | C12 | C10 | 56.7° | 53.5° |
| N | C7 | H9 | H8 | 119.1° | 120.4° |
| N | C7 | C8 | H10 | 172.7° | 174.6° |
| N | C7 | C8 | H11 | 67.6° | 65.3° |
| C7 | N | C12 | H16 | 63.2° | 66.2° |
| C7 | N | C12 | H17 | 176.6° | 173.4° |
| C7 | C8 | C9 | H10 | 120.2° | 119.9° |
| C7 | C8 | C9 | H11 | 120.2° | 119.9° |
| C7 | C8 | C9 | C10 | 53.2° | 61.4° |
| C8 | C7 | N | C12 | 56.1° | 53.6° |
| C8 | C7 | H9 | H8 | 119.2° | 120.3° |
| C7 | C8 | H10 | H11 | 119.5° | 120.1° |
| C7 | C8 | C9 | H12 | 67.0° | 58.7° |
| C7 | C8 | C9 | H13 | 173.3° | 178.6° |
| C8 | C9 | C10 | H12 | 120.2° | 120.1° |
| C8 | C9 | C10 | H13 | 120.1° | 120.0° |
| C8 | C9 | C10 | C11 | 179.0° | 178.7° |
| C8 | C9 | C10 | C12 | 55.6° | 61.4° |
| C9 | C8 | C7 | H9 | 67.7° | 174.5° |
| C9 | C8 | C7 | H8 | 172.8° | 65.3° |
| C9 | C8 | H10 | H11 | 119.4° | 120.1° |
| C8 | C9 | C10 | H | 61.5° | 58.6° |
| C8 | C9 | H12 | H13 | 119.5° | 120.0° |
| C9 | C10 | C11 | C12 | 125.7° | 119.9° |
| C9 | C10 | C11 | H | 117.4° | 120.1° |
| C9 | C10 | C11 | N1 | 112.7° | 179.9° |
| C9 | C10 | C11 | O2 | 72.5° | 0.1° |
| C9 | C10 | C12 | H | 117.0° | 120.0° |
| C9 | C10 | C12 | N | 55.6° | 54.6° |
| C10 | C9 | C8 | H10 | 173.4° | 178.7° |
| C10 | C9 | C8 | H11 | 67.0° | 58.5° |
| C10 | C9 | H12 | H13 | 119.5° | 119.9° |
| C9 | C10 | C12 | H16 | 64.3° | 65.2° |
| C9 | C10 | C12 | H17 | 175.5° | 174.6° |
| C10 | C11 | N1 | O2 | 174.7° | 180.0° |
| C11 | C10 | C12 | H | 116.9° | 120.1° |
| C11 | C10 | C12 | N | 178.3° | 174.6° |
| C10 | C11 | N1 | H15 | 174.7° | 0.0° |
| C10 | C11 | N1 | H14 | 5.3° | 179.7° |
| C11 | C10 | C9 | H12 | 60.8° | 61.3° |
| C11 | C10 | C9 | H13 | 58.9° | 58.7° |
| C11 | C10 | C12 | H16 | 61.8° | 54.8° |
| C11 | C10 | C12 | H17 | 58.4° | 65.4° |
| N1 | C11 | C10 | C12 | 121.6° | 60.1° |
| C11 | N1 | H15 | H14 | 180.0° | 179.7° |
| N1 | C11 | C10 | H | 4.7° | 60.0° |
| O2 | C11 | C10 | C12 | 53.3° | 119.9° |
| O2 | C11 | N1 | H15 | 0.0° | 180.0° |
| O2 | C11 | N1 | H14 | 180.0° | 0.3° |
| O2 | C11 | C10 | H | 170.1° | 120.0° |
| C10 | C12 | N | H16 | 119.9° | 119.8° |
| C10 | C12 | N | H17 | 119.9° | 119.9° |
| C12 | C10 | C9 | H12 | 64.6° | 58.7° |
| C12 | C10 | C9 | H13 | 175.7° | 178.6° |
| C10 | C12 | H16 | H17 | 120.3° | 120.2° |
| C12 | N | C7 | H9 | 64.1° | 173.4° |
| C12 | N | C7 | H8 | 176.4° | 66.3° |
| N | C12 | C10 | H | 61.4° | 65.4° |
| N | C12 | H16 | H17 | 120.3° | 120.5° |
| C4 | C13 | O3 | C15 | 179.9° | 180.0° |
| C4 | C13 | O3 | C14 | 172.9° | 180.0° |
| C4 | C13 | C15 | C1 | 1.2° | 0.0° |
| C13 | C4 | C5 | H6 | 151.6° | 155.0° |
| C13 | C4 | C5 | H7 | 32.1° | 35.0° |
| C4 | C13 | C15 | H21 | 178.8° | 180.0° |
| C13 | C4 | C3 | H5 | 178.7° | 179.7° |
| O3 | C13 | C15 | C1 | 178.7° | 180.0° |
| O3 | C13 | C15 | H21 | 1.3° | 0.0° |
| C13 | O3 | C14 | H19 | 180.0° | 60.0° |
| C13 | O3 | C14 | H18 | 60.0° | 180.0° |
| C13 | O3 | C14 | H20 | 60.0° | 60.0° |
| C14 | O3 | C13 | C15 | 7.2° | 0.0° |
| O3 | C14 | H19 | H18 | 120.0° | 120.0° |
| O3 | C14 | H19 | H20 | 120.0° | 119.9° |
| O3 | C14 | H18 | H20 | 120.0° | 120.0° |
| C13 | C15 | C1 | H21 | 180.0° | 179.9° |
| C15 | C1 | C2 | H4 | 179.6° | 179.8° |
| H9 | C7 | C8 | H10 | 52.5° | 65.6° |
| H9 | C7 | C8 | H11 | 172.2° | 54.5° |
| H8 | C7 | C8 | H10 | 67.0° | 54.6° |
| H8 | C7 | C8 | H11 | 52.7° | 174.8° |
| H10 | C8 | C9 | H12 | 53.2° | 61.3° |
| H10 | C8 | C9 | H13 | 66.5° | 58.7° |
| H11 | C8 | C9 | H12 | 172.8° | 178.6° |
| H11 | C8 | C9 | H13 | 53.2° | 61.4° |
| H | C10 | C9 | H12 | 178.3° | 178.6° |
| H | C10 | C9 | H13 | 58.7° | 61.4° |
| H | C10 | C12 | H16 | 178.7° | 174.9° |
| H | C10 | C12 | H17 | 58.5° | 54.7° |
| H5 | C3 | C2 | H4 | 0.8° | 0.1° |
| H19 | C14 | H18 | H20 | 119.9° | 120.1° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
