A1BPM
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 | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.21Å | |
| C8 | N | sing | 1.35Å | 1.37Å | |
| N | C9 | sing | 1.47Å | 1.45Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| N1 | C11 | sing | 1.35Å | 1.32Å | |
| C11 | O2 | doub | 1.21Å | 1.23Å | |
| C12 | C10 | sing | 1.53Å | 1.50Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.57Å | |
| N | C14 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | 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 | H4 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.6° | 120.0° |
| O | C1 | C6 | 114.6° | 120.0° |
| C1 | C2 | C3 | 119.8° | 119.9° |
| C2 | C1 | C6 | 120.8° | 119.9° |
| C1 | C2 | H5 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C2 | C3 | H6 | 120.0° | 119.9° |
| C3 | C2 | H5 | 120.1° | 120.1° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | H7 | 120.1° | 119.9° |
| C4 | C3 | H6 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.1° |
| C5 | C4 | H7 | 120.1° | 120.0° |
| C4 | C5 | H8 | 119.4° | 119.9° |
| C5 | C6 | C1 | 118.2° | 119.9° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C6 | C5 | H8 | 119.4° | 120.0° |
| C1 | C6 | C7 | 121.1° | 120.0° |
| C6 | C7 | C8 | 112.9° | 109.4° |
| C6 | C7 | H10 | 108.6° | 109.5° |
| C6 | C7 | H9 | 108.6° | 109.5° |
| C7 | C8 | O1 | 119.2° | 120.0° |
| C7 | C8 | N | 119.5° | 120.0° |
| C8 | C7 | H10 | 108.6° | 109.4° |
| C8 | C7 | H9 | 108.6° | 109.5° |
| O1 | C8 | N | 121.1° | 120.0° |
| C8 | N | C9 | 116.3° | 120.6° |
| C8 | N | C14 | 127.2° | 120.6° |
| N | C9 | C10 | 97.9° | 108.8° |
| C9 | N | C14 | 115.9° | 118.7° |
| N | C9 | H12 | 112.3° | 109.5° |
| N | C9 | H11 | 112.3° | 109.7° |
| C9 | C10 | C11 | 124.1° | 109.5° |
| C9 | C10 | C12 | 103.7° | 109.4° |
| C9 | C10 | H | 102.5° | 109.5° |
| C10 | C9 | H12 | 112.3° | 109.6° |
| C10 | C9 | H11 | 112.3° | 109.6° |
| C10 | C11 | N1 | 114.8° | 120.0° |
| C10 | C11 | O2 | 118.9° | 120.0° |
| C11 | C10 | C12 | 118.3° | 109.5° |
| C11 | C10 | H | 102.4° | 109.5° |
| N1 | C11 | O2 | 123.5° | 120.0° |
| C11 | N1 | H14 | 120.0° | 120.0° |
| C11 | N1 | H13 | 120.0° | 120.0° |
| C10 | C12 | C13 | 105.0° | 109.5° |
| C12 | C10 | H | 102.5° | 109.5° |
| C10 | C12 | H16 | 110.6° | 109.5° |
| C10 | C12 | H15 | 110.6° | 109.4° |
| C12 | C13 | C14 | 114.8° | 109.3° |
| C12 | C13 | H18 | 108.1° | 109.5° |
| C12 | C13 | H17 | 108.1° | 109.5° |
| C13 | C12 | H16 | 110.6° | 109.5° |
| C13 | C12 | H15 | 110.6° | 109.4° |
| C13 | C14 | N | 115.4° | 108.8° |
| C13 | C14 | C15 | 108.4° | 109.6° |
| C14 | C13 | H18 | 108.2° | 109.5° |
| C14 | C13 | H17 | 108.1° | 109.5° |
| C13 | C14 | H1 | 106.5° | 109.6° |
| N | C14 | C15 | 111.7° | 109.5° |
| N | C14 | H1 | 107.4° | 109.7° |
| C14 | C15 | H21 | 109.5° | 109.5° |
| C14 | C15 | H19 | 109.5° | 109.4° |
| C14 | C15 | H20 | 109.5° | 109.5° |
| C15 | C14 | H1 | 107.1° | 109.6° |
| H14 | N1 | H13 | 120.0° | 120.0° |
| H10 | C7 | H9 | 109.5° | 109.5° |
| H18 | C13 | H17 | 109.4° | 109.5° |
| H21 | C15 | H19 | 109.4° | 109.5° |
| H21 | C15 | H20 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H12 | C9 | H11 | 109.5° | 109.5° |
| H16 | C12 | H15 | 109.5° | 109.5° |
| H4 | C | H2 | 109.5° | 109.5° |
| H4 | C | H3 | 109.5° | 109.5° |
| H2 | 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 | 9.8° | 0.0° |
| C | O | C1 | C6 | 171.3° | 179.7° |
| O | C | H4 | H2 | 120.0° | 120.0° |
| O | C | H4 | H3 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 178.8° | 179.7° |
| O | C1 | C2 | C3 | 179.4° | 180.0° |
| O | C1 | C6 | C5 | 179.3° | 179.7° |
| O | C1 | C6 | C7 | 3.7° | 0.3° |
| C1 | O | C | H4 | 180.0° | 180.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| O | C1 | C2 | H5 | 0.6° | 0.3° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.3° | 0.6° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | C7 | 177.4° | 180.0° |
| C1 | C2 | C3 | H6 | 178.7° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 1.7° | 0.6° |
| C3 | C2 | C1 | C6 | 0.6° | 0.3° |
| C2 | C3 | C4 | H7 | 178.3° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.5° | 0.3° |
| C3 | C4 | C5 | H8 | 178.5° | 179.7° |
| C4 | C3 | C2 | H5 | 178.7° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.8° | 0.0° |
| C4 | C5 | C6 | C7 | 177.9° | 180.0° |
| C5 | C4 | C3 | H6 | 178.3° | 180.0° |
| C5 | C6 | C1 | C7 | 177.1° | 180.0° |
| C5 | C6 | C7 | C8 | 125.6° | 95.0° |
| C6 | C5 | C4 | H7 | 178.5° | 180.0° |
| C5 | C6 | C7 | H10 | 5.1° | 25.0° |
| C5 | C6 | C7 | H9 | 113.8° | 145.0° |
| C1 | C6 | C7 | C8 | 57.4° | 85.0° |
| C1 | C6 | C5 | H8 | 179.2° | 180.0° |
| C1 | C6 | C7 | H10 | 177.9° | 155.0° |
| C1 | C6 | C7 | H9 | 63.2° | 34.9° |
| C6 | C1 | C2 | H5 | 179.4° | 180.0° |
| C6 | C7 | C8 | H10 | 120.5° | 120.0° |
| C6 | C7 | C8 | H9 | 120.5° | 120.0° |
| C6 | C7 | C8 | O1 | 35.4° | 0.0° |
| C6 | C7 | C8 | N | 140.2° | 180.0° |
| C7 | C6 | C5 | H8 | 2.1° | 0.0° |
| C6 | C7 | H10 | H9 | 118.4° | 120.1° |
| C7 | C8 | O1 | N | 175.5° | 180.0° |
| C7 | C8 | N | C9 | 11.7° | 5.2° |
| C7 | C8 | N | C14 | 177.7° | 174.9° |
| C8 | C7 | H10 | H9 | 118.4° | 120.0° |
| O1 | C8 | N | C9 | 172.8° | 174.9° |
| O1 | C8 | N | C14 | 2.3° | 5.1° |
| O1 | C8 | C7 | H10 | 85.1° | 120.0° |
| O1 | C8 | C7 | H9 | 155.9° | 120.0° |
| C8 | N | C9 | C14 | 171.6° | 180.0° |
| C8 | N | C9 | C10 | 109.7° | 126.4° |
| C8 | N | C14 | C13 | 141.9° | 126.3° |
| C8 | N | C14 | C15 | 17.6° | 6.6° |
| N | C8 | C7 | H10 | 99.3° | 60.0° |
| N | C8 | C7 | H9 | 19.7° | 60.0° |
| C8 | N | C9 | H12 | 8.3° | 113.8° |
| C8 | N | C9 | H11 | 132.2° | 6.5° |
| C8 | N | C14 | H1 | 99.5° | 113.8° |
| N | C9 | C10 | H12 | 118.1° | 119.7° |
| N | C9 | C10 | H11 | 118.1° | 120.0° |
| N | C9 | C10 | C11 | 133.3° | 174.5° |
| N | C9 | C10 | C12 | 87.7° | 54.6° |
| C9 | N | C14 | C13 | 28.6° | 53.6° |
| C9 | N | C14 | C15 | 153.0° | 173.3° |
| N | C9 | C10 | H | 18.7° | 65.4° |
| N | C9 | H12 | H11 | 125.4° | 120.4° |
| C9 | N | C14 | H1 | 89.9° | 66.3° |
| C9 | C10 | C11 | C12 | 133.5° | 119.9° |
| C9 | C10 | C11 | H | 114.7° | 120.1° |
| C9 | C10 | C11 | N1 | 173.5° | 60.1° |
| C9 | C10 | C11 | O2 | 24.5° | 120.0° |
| C9 | C10 | C12 | H | 106.4° | 120.0° |
| C9 | C10 | C12 | C13 | 75.2° | 61.3° |
| C10 | C9 | N | C14 | 61.9° | 53.6° |
| C10 | C9 | H12 | H11 | 125.4° | 120.4° |
| C9 | C10 | C12 | H16 | 165.5° | 178.6° |
| C9 | C10 | C12 | H15 | 44.1° | 58.6° |
| C10 | C11 | N1 | O2 | 161.0° | 179.9° |
| C11 | C10 | C12 | H | 111.7° | 120.1° |
| C11 | C10 | C12 | C13 | 142.9° | 178.7° |
| C10 | C11 | N1 | H14 | 161.1° | 0.1° |
| C10 | C11 | N1 | H13 | 18.9° | 179.7° |
| C11 | C10 | C9 | H12 | 15.2° | 54.8° |
| C11 | C10 | C9 | H11 | 108.6° | 65.5° |
| C11 | C10 | C12 | H16 | 23.6° | 58.7° |
| C11 | C10 | C12 | H15 | 97.8° | 61.3° |
| N1 | C11 | C10 | C12 | 40.0° | 180.0° |
| C11 | N1 | H14 | H13 | 180.0° | 179.6° |
| N1 | C11 | C10 | H | 71.8° | 60.0° |
| O2 | C11 | C10 | C12 | 158.0° | 0.1° |
| O2 | C11 | N1 | H14 | 0.0° | 180.0° |
| O2 | C11 | N1 | H13 | 180.0° | 0.3° |
| O2 | C11 | C10 | H | 90.2° | 120.0° |
| C10 | C12 | C13 | H16 | 119.3° | 120.0° |
| C10 | C12 | C13 | H15 | 119.3° | 120.0° |
| C10 | C12 | C13 | C14 | 36.1° | 61.4° |
| C10 | C12 | C13 | H18 | 84.7° | 58.6° |
| C10 | C12 | C13 | H17 | 156.9° | 178.7° |
| C12 | C10 | C9 | H12 | 154.2° | 65.1° |
| C12 | C10 | C9 | H11 | 30.3° | 174.6° |
| C10 | C12 | H16 | H15 | 122.0° | 120.0° |
| C12 | C13 | C14 | H18 | 120.8° | 119.9° |
| C12 | C13 | C14 | H17 | 120.8° | 119.9° |
| C12 | C13 | C14 | N | 13.9° | 54.7° |
| C12 | C13 | C14 | C15 | 140.0° | 174.4° |
| C13 | C12 | C10 | H | 31.2° | 58.6° |
| C12 | C13 | H18 | H17 | 117.6° | 120.0° |
| C13 | C12 | H16 | H15 | 122.0° | 120.0° |
| C12 | C13 | C14 | H1 | 105.1° | 65.3° |
| C13 | C14 | N | C15 | 124.3° | 119.7° |
| C13 | C14 | N | H1 | 118.5° | 119.9° |
| C13 | C14 | C15 | H1 | 114.5° | 120.3° |
| C14 | C13 | H18 | H17 | 117.6° | 120.1° |
| C13 | C14 | C15 | H21 | 180.0° | 56.5° |
| C13 | C14 | C15 | H19 | 60.0° | 176.4° |
| C13 | C14 | C15 | H20 | 60.0° | 63.6° |
| C14 | C13 | C12 | H16 | 155.4° | 178.6° |
| C14 | C13 | C12 | H15 | 83.2° | 58.6° |
| N | C14 | C15 | H1 | 117.3° | 120.4° |
| N | C14 | C13 | H18 | 106.8° | 65.3° |
| N | C14 | C13 | H17 | 134.7° | 174.6° |
| N | C14 | C15 | H21 | 51.8° | 175.7° |
| N | C14 | C15 | H19 | 68.2° | 64.3° |
| N | C14 | C15 | H20 | 171.8° | 55.7° |
| C14 | N | C9 | H12 | 179.9° | 66.2° |
| C14 | N | C9 | H11 | 56.2° | 173.5° |
| C15 | C14 | C13 | H18 | 19.2° | 54.4° |
| C15 | C14 | C13 | H17 | 99.2° | 65.7° |
| C14 | C15 | H21 | H19 | 120.0° | 119.9° |
| C14 | C15 | H21 | H20 | 120.0° | 120.0° |
| C14 | C15 | H19 | H20 | 120.0° | 120.0° |
| H7 | C4 | C5 | H8 | 1.5° | 0.0° |
| H7 | C4 | C3 | H6 | 1.7° | 0.3° |
| H | C10 | C9 | H12 | 99.4° | 174.9° |
| H | C10 | C9 | H11 | 136.8° | 54.6° |
| H | C10 | C12 | H16 | 88.1° | 61.4° |
| H | C10 | C12 | H15 | 150.5° | 178.6° |
| H18 | C13 | C12 | H16 | 34.6° | 61.4° |
| H18 | C13 | C12 | H15 | 156.0° | 178.6° |
| H18 | C13 | C14 | H1 | 134.1° | 174.8° |
| H17 | C13 | C12 | H16 | 83.8° | 58.6° |
| H17 | C13 | C12 | H15 | 37.6° | 61.3° |
| H17 | C13 | C14 | H1 | 15.7° | 54.7° |
| H21 | C15 | H19 | H20 | 120.0° | 120.0° |
| H21 | C15 | C14 | H1 | 65.5° | 63.9° |
| H19 | C15 | C14 | H1 | 174.5° | 56.1° |
| H20 | C15 | C14 | H1 | 54.5° | 176.1° |
| H4 | C | H2 | H3 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 1.3° | 0.3° |
