A1BQM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| C1 | O | sing | 1.43Å | 1.45Å | |
| O | C3 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N | sing | 1.40Å | 1.42Å | |
| N | C9 | sing | 1.35Å | 1.37Å | |
| O1 | C9 | doub | 1.22Å | 1.22Å | |
| C9 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| N2 | C14 | sing | 1.35Å | 1.33Å | |
| C14 | O2 | doub | 1.21Å | 1.24Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| N1 | C15 | sing | 1.47Å | 1.47Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | 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 | C1 | C2 | 112.5° | 109.5° |
| C | C1 | O | 107.3° | 109.5° |
| C | C1 | H4 | 108.7° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C2 | C1 | O | 110.4° | 109.5° |
| C2 | C1 | H4 | 108.6° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | O | C3 | 119.7° | 117.0° |
| O | C1 | H4 | 109.3° | 109.5° |
| O | C3 | C4 | 124.3° | 120.1° |
| O | C3 | C8 | 114.9° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C4 | C3 | C8 | 120.7° | 119.9° |
| C3 | C4 | H8 | 120.3° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.2° |
| C5 | C4 | H8 | 120.3° | 120.0° |
| C4 | C5 | H9 | 119.8° | 119.9° |
| C5 | C6 | C7 | 120.4° | 120.2° |
| C6 | C5 | H9 | 119.7° | 119.9° |
| C5 | C6 | H10 | 119.8° | 119.9° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C7 | C6 | H10 | 119.8° | 119.9° |
| C6 | C7 | H11 | 120.2° | 120.0° |
| C7 | C8 | C3 | 119.3° | 119.8° |
| C7 | C8 | N | 122.6° | 120.1° |
| C8 | C7 | H11 | 120.1° | 120.0° |
| C3 | C8 | N | 117.6° | 120.1° |
| C8 | N | C9 | 128.7° | 120.0° |
| C8 | N | H12 | 115.6° | 120.0° |
| N | C9 | O1 | 122.8° | 120.0° |
| N | C9 | N1 | 116.1° | 120.0° |
| C9 | N | H12 | 115.7° | 119.9° |
| O1 | C9 | N1 | 121.0° | 120.0° |
| C9 | N1 | C10 | 124.5° | 120.6° |
| C9 | N1 | C15 | 120.4° | 120.6° |
| N1 | C10 | C11 | 110.7° | 108.8° |
| C10 | N1 | C15 | 114.0° | 118.8° |
| N1 | C10 | H13 | 109.2° | 109.6° |
| N1 | C10 | H14 | 109.2° | 109.6° |
| C10 | C11 | C12 | 110.6° | 109.3° |
| C11 | C10 | H13 | 109.2° | 109.6° |
| C11 | C10 | H14 | 109.2° | 109.6° |
| C10 | C11 | H15 | 109.2° | 109.5° |
| C10 | C11 | H16 | 109.2° | 109.5° |
| C11 | C12 | C13 | 110.8° | 109.5° |
| C11 | C12 | H17 | 109.2° | 109.5° |
| C11 | C12 | H18 | 109.2° | 109.4° |
| C12 | C11 | H15 | 109.2° | 109.5° |
| C12 | C11 | H16 | 109.2° | 109.5° |
| C12 | C13 | C14 | 112.2° | 109.5° |
| C12 | C13 | C15 | 108.3° | 109.3° |
| C12 | C13 | H | 107.8° | 109.6° |
| C13 | C12 | H17 | 109.1° | 109.5° |
| C13 | C12 | H18 | 109.1° | 109.5° |
| C13 | C14 | N2 | 115.8° | 120.0° |
| C13 | C14 | O2 | 121.1° | 119.9° |
| C14 | C13 | C15 | 112.2° | 109.5° |
| C14 | C13 | H | 108.1° | 109.5° |
| N2 | C14 | O2 | 123.1° | 120.0° |
| C14 | N2 | H20 | 120.0° | 120.0° |
| C14 | N2 | H19 | 120.0° | 120.0° |
| C13 | C15 | N1 | 109.5° | 108.8° |
| C15 | C13 | H | 108.0° | 109.5° |
| C13 | C15 | H21 | 109.5° | 109.6° |
| C13 | C15 | H22 | 109.5° | 109.6° |
| N1 | C15 | H21 | 109.5° | 109.6° |
| N1 | C15 | H22 | 109.5° | 109.6° |
| H13 | C10 | H14 | 109.5° | 109.7° |
| H21 | C15 | H22 | 109.5° | 109.7° |
| H20 | N2 | H19 | 120.0° | 120.0° |
| H17 | C12 | H18 | 109.5° | 109.4° |
| H15 | C11 | H16 | 109.4° | 109.5° |
| H6 | C2 | H5 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.4° | 109.4° |
| H5 | C2 | H7 | 109.5° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
| H2 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | O | 119.8° | 120.0° |
| C | C1 | C2 | H4 | 120.4° | 120.0° |
| C | C1 | O | H4 | 117.7° | 120.0° |
| C | C1 | O | C3 | 88.7° | 83.2° |
| C | C1 | C2 | H6 | 180.0° | 60.0° |
| C | C1 | C2 | H5 | 60.0° | 60.1° |
| C | C1 | C2 | H7 | 60.0° | 180.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | O | H4 | 119.4° | 120.0° |
| C2 | C1 | O | C3 | 148.4° | 156.9° |
| C1 | C2 | H6 | H5 | 120.0° | 120.1° |
| C1 | C2 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | C | H1 | 180.0° | 59.9° |
| C2 | C1 | C | H2 | 60.0° | 180.0° |
| C2 | C1 | C | H3 | 60.0° | 60.0° |
| C1 | O | C3 | C4 | 62.9° | 3.5° |
| C1 | O | C3 | C8 | 121.3° | 177.0° |
| O | C1 | C2 | H6 | 60.2° | 59.9° |
| O | C1 | C2 | H5 | 59.8° | 180.0° |
| O | C1 | C2 | H7 | 179.8° | 60.0° |
| O | C1 | C | H1 | 58.5° | 60.0° |
| O | C1 | C | H2 | 178.5° | 60.0° |
| O | C1 | C | H3 | 61.6° | 180.0° |
| O | C3 | C4 | C8 | 175.6° | 179.5° |
| O | C3 | C4 | C5 | 174.2° | 180.0° |
| O | C3 | C8 | C7 | 173.3° | 180.0° |
| O | C3 | C8 | N | 14.4° | 0.3° |
| O | C3 | C4 | H8 | 5.8° | 0.2° |
| C3 | O | C1 | H4 | 29.0° | 36.8° |
| C3 | C4 | C5 | H8 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | C8 | C7 | 2.6° | 0.5° |
| C4 | C3 | C8 | N | 169.7° | 179.8° |
| C3 | C4 | C5 | H9 | 179.8° | 179.8° |
| C4 | C5 | C6 | H9 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.5° | 0.1° |
| C5 | C4 | C3 | C8 | 1.4° | 0.5° |
| C4 | C5 | C6 | H10 | 179.4° | 180.0° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.7° | 0.1° |
| C6 | C5 | C4 | H8 | 179.8° | 180.0° |
| C5 | C6 | C7 | H11 | 179.3° | 180.0° |
| C6 | C7 | C8 | H11 | 180.0° | 179.8° |
| C6 | C7 | C8 | C3 | 2.3° | 0.3° |
| C6 | C7 | C8 | N | 169.6° | 180.0° |
| C7 | C6 | C5 | H9 | 179.4° | 180.0° |
| C7 | C8 | C3 | N | 172.3° | 179.7° |
| C7 | C8 | N | C9 | 111.8° | 18.3° |
| C8 | C7 | C6 | H10 | 179.3° | 180.0° |
| C7 | C8 | N | H12 | 68.1° | 161.7° |
| C3 | C8 | N | C9 | 76.1° | 161.4° |
| C8 | C3 | C4 | H8 | 178.6° | 179.8° |
| C3 | C8 | C7 | H11 | 177.7° | 179.8° |
| C3 | C8 | N | H12 | 103.9° | 18.5° |
| C8 | N | C9 | H12 | 180.0° | 179.9° |
| C8 | N | C9 | O1 | 2.7° | 4.7° |
| C8 | N | C9 | N1 | 179.2° | 175.1° |
| N | C8 | C7 | H11 | 10.4° | 0.1° |
| N | C9 | O1 | N1 | 176.3° | 179.9° |
| N | C9 | N1 | C10 | 2.5° | 175.0° |
| N | C9 | N1 | C15 | 164.8° | 5.4° |
| O1 | C9 | N1 | C10 | 179.0° | 4.9° |
| O1 | C9 | N1 | C15 | 11.7° | 174.7° |
| O1 | C9 | N | H12 | 177.3° | 175.2° |
| C9 | N1 | C10 | C15 | 168.1° | 179.6° |
| C9 | N1 | C10 | C11 | 135.2° | 126.1° |
| C9 | N1 | C15 | C13 | 131.2° | 126.1° |
| C9 | N1 | C10 | H13 | 104.6° | 114.2° |
| C9 | N1 | C10 | H14 | 15.0° | 6.2° |
| C9 | N1 | C15 | H21 | 108.8° | 6.2° |
| C9 | N1 | C15 | H22 | 11.2° | 114.1° |
| N1 | C9 | N | H12 | 0.8° | 4.9° |
| N1 | C10 | C11 | H13 | 120.2° | 119.7° |
| N1 | C10 | C11 | H14 | 120.2° | 119.8° |
| N1 | C10 | C11 | C12 | 52.9° | 54.6° |
| C10 | N1 | C15 | C13 | 60.2° | 53.6° |
| N1 | C10 | H13 | H14 | 119.5° | 120.3° |
| C10 | N1 | C15 | H21 | 59.8° | 173.4° |
| C10 | N1 | C15 | H22 | 179.8° | 66.2° |
| N1 | C10 | C11 | H15 | 173.1° | 174.6° |
| N1 | C10 | C11 | H16 | 67.3° | 65.4° |
| C10 | C11 | C12 | H15 | 120.2° | 120.0° |
| C10 | C11 | C12 | H16 | 120.2° | 119.9° |
| C10 | C11 | C12 | C13 | 55.2° | 61.4° |
| C11 | C10 | N1 | C15 | 56.7° | 53.6° |
| C11 | C10 | H13 | H14 | 119.4° | 120.4° |
| C10 | C11 | C12 | H17 | 65.0° | 178.6° |
| C10 | C11 | C12 | H18 | 175.4° | 58.7° |
| C10 | C11 | H15 | H16 | 119.5° | 120.1° |
| C11 | C12 | C13 | H17 | 120.2° | 120.0° |
| C11 | C12 | C13 | H18 | 120.2° | 120.0° |
| C11 | C12 | C13 | C14 | 177.7° | 178.7° |
| C11 | C12 | C13 | C15 | 57.9° | 61.4° |
| C12 | C11 | C10 | H13 | 67.3° | 65.1° |
| C12 | C11 | C10 | H14 | 173.1° | 174.4° |
| C11 | C12 | C13 | H | 58.7° | 58.6° |
| C11 | C12 | H17 | H18 | 119.4° | 119.9° |
| C12 | C11 | H15 | H16 | 119.5° | 120.1° |
| C12 | C13 | C14 | C15 | 122.2° | 119.8° |
| C12 | C13 | C14 | H | 118.8° | 120.2° |
| C12 | C13 | C14 | N2 | 103.7° | 179.9° |
| C12 | C13 | C14 | O2 | 77.4° | 0.2° |
| C12 | C13 | C15 | H | 116.5° | 120.0° |
| C12 | C13 | C15 | N1 | 59.0° | 54.6° |
| C12 | C13 | C15 | H21 | 61.0° | 174.4° |
| C12 | C13 | C15 | H22 | 179.0° | 65.2° |
| C13 | C12 | H17 | H18 | 119.4° | 120.0° |
| C13 | C12 | C11 | H15 | 175.4° | 178.6° |
| C13 | C12 | C11 | H16 | 65.0° | 58.6° |
| C13 | C14 | N2 | O2 | 178.9° | 179.9° |
| C14 | C13 | C15 | H | 119.0° | 120.0° |
| C14 | C13 | C15 | N1 | 176.5° | 174.6° |
| C14 | C13 | C15 | H21 | 63.5° | 65.6° |
| C14 | C13 | C15 | H22 | 56.5° | 54.8° |
| C13 | C14 | N2 | H20 | 178.9° | 0.0° |
| C13 | C14 | N2 | H19 | 1.1° | 179.9° |
| C14 | C13 | C12 | H17 | 62.1° | 58.7° |
| C14 | C13 | C12 | H18 | 57.5° | 61.3° |
| N2 | C14 | C13 | C15 | 134.1° | 60.1° |
| N2 | C14 | C13 | H | 15.1° | 59.9° |
| C14 | N2 | H20 | H19 | 180.0° | 179.9° |
| O2 | C14 | C13 | C15 | 44.8° | 120.0° |
| O2 | C14 | C13 | H | 163.8° | 120.0° |
| O2 | C14 | N2 | H20 | 0.0° | 179.9° |
| O2 | C14 | N2 | H19 | 180.0° | 0.0° |
| C13 | C15 | N1 | H21 | 120.0° | 119.8° |
| C13 | C15 | N1 | H22 | 120.0° | 119.8° |
| C13 | C15 | H21 | H22 | 120.0° | 120.3° |
| C15 | C13 | C12 | H17 | 62.3° | 178.6° |
| C15 | C13 | C12 | H18 | 178.1° | 58.6° |
| C15 | N1 | C10 | H13 | 63.5° | 66.2° |
| C15 | N1 | C10 | H14 | 176.9° | 173.4° |
| N1 | C15 | C13 | H | 57.5° | 65.4° |
| N1 | C15 | H21 | H22 | 120.0° | 120.3° |
| H8 | C4 | C5 | H9 | 0.3° | 0.1° |
| H9 | C5 | C6 | H10 | 0.6° | 0.1° |
| H10 | C6 | C7 | H11 | 0.7° | 0.1° |
| H13 | C10 | C11 | H15 | 52.9° | 54.8° |
| H13 | C10 | C11 | H16 | 172.5° | 174.9° |
| H14 | C10 | C11 | H15 | 66.7° | 65.6° |
| H14 | C10 | C11 | H16 | 52.9° | 54.5° |
| H | C13 | C15 | H21 | 177.5° | 54.4° |
| H | C13 | C15 | H22 | 62.5° | 174.8° |
| H | C13 | C12 | H17 | 178.9° | 61.4° |
| H | C13 | C12 | H18 | 61.5° | 178.6° |
| H17 | C12 | C11 | H15 | 55.2° | 58.6° |
| H17 | C12 | C11 | H16 | 174.8° | 61.5° |
| H18 | C12 | C11 | H15 | 64.4° | 61.3° |
| H18 | C12 | C11 | H16 | 55.2° | 178.6° |
| H4 | C1 | C2 | H6 | 59.6° | 180.0° |
| H4 | C1 | C2 | H5 | 179.6° | 59.9° |
| H4 | C1 | C2 | H7 | 60.4° | 60.1° |
| H4 | C1 | C | H1 | 59.6° | 179.9° |
| H4 | C1 | C | H2 | 60.4° | 60.0° |
| H4 | C1 | C | H3 | 179.6° | 60.0° |
| H6 | C2 | H5 | H7 | 120.0° | 119.9° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
