A1BMW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.35Å | Aromatic |
| C4 | O1 | sing | 1.35Å | 1.36Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.48Å | |
| C5 | O2 | doub | 1.22Å | 1.23Å | |
| C5 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C6 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.55Å | 1.54Å | |
| C8 | C9 | sing | 1.54Å | 1.48Å | |
| C9 | O3 | sing | 1.44Å | 1.43Å | |
| O3 | C10 | sing | 1.44Å | 1.42Å | |
| C2 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
| C7 | C10 | sing | 1.55Å | 1.53Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 128.4° | 126.7° |
| C1 | C2 | N1 | 120.5° | 126.7° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 105.9° | 103.9° |
| C3 | C2 | N1 | 111.1° | 106.5° |
| C2 | C3 | H4 | 127.0° | 128.0° |
| C3 | C4 | O1 | 108.6° | 106.1° |
| C3 | C4 | C5 | 133.8° | 126.9° |
| C4 | C3 | H4 | 127.0° | 128.1° |
| C4 | O1 | N1 | 108.3° | 111.5° |
| O1 | C4 | C5 | 117.6° | 127.0° |
| O1 | N1 | C2 | 106.0° | 112.0° |
| C4 | C5 | O2 | 121.1° | 120.0° |
| C4 | C5 | N2 | 116.3° | 120.0° |
| O2 | C5 | N2 | 122.5° | 120.0° |
| C5 | N2 | C6 | 121.5° | 120.0° |
| C5 | N2 | H5 | 119.3° | 120.0° |
| N2 | C6 | C7 | 110.3° | 109.5° |
| N2 | C6 | H6 | 109.3° | 109.5° |
| N2 | C6 | H7 | 109.2° | 109.4° |
| C6 | N2 | H5 | 119.3° | 120.0° |
| C6 | C7 | C8 | 112.4° | 110.9° |
| C6 | C7 | C10 | 111.5° | 110.9° |
| C7 | C6 | H6 | 109.3° | 109.5° |
| C7 | C6 | H7 | 109.3° | 109.5° |
| C6 | C7 | H8 | 110.5° | 110.8° |
| C7 | C8 | C9 | 101.3° | 104.2° |
| C8 | C7 | C10 | 101.8° | 102.1° |
| C8 | C7 | H8 | 110.2° | 110.9° |
| C7 | C8 | H10 | 111.5° | 110.5° |
| C7 | C8 | H9 | 111.5° | 110.5° |
| C8 | C9 | O3 | 100.9° | 107.2° |
| C9 | C8 | H10 | 111.5° | 110.5° |
| C9 | C8 | H9 | 111.5° | 110.4° |
| C8 | C9 | H12 | 111.6° | 109.9° |
| C8 | C9 | H11 | 111.6° | 109.9° |
| C9 | O3 | C10 | 105.8° | 107.0° |
| O3 | C9 | H12 | 111.6° | 109.9° |
| O3 | C9 | H11 | 111.6° | 109.9° |
| O3 | C10 | C7 | 106.1° | 103.5° |
| O3 | C10 | H13 | 110.3° | 110.6° |
| O3 | C10 | H14 | 110.3° | 110.7° |
| C10 | C7 | H8 | 110.3° | 111.0° |
| C7 | C10 | H13 | 110.3° | 110.7° |
| C7 | C10 | H14 | 110.3° | 110.6° |
| H6 | C6 | H7 | 109.4° | 109.5° |
| H10 | C8 | H9 | 109.4° | 110.5° |
| H13 | C10 | H14 | 109.5° | 110.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H12 | C9 | H11 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 179.3° | 180.0° |
| C1 | C2 | C3 | C4 | 178.8° | 180.0° |
| C1 | C2 | N1 | O1 | 179.0° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 1.2° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | O1 | 1.4° | 0.1° |
| C3 | C2 | N1 | O1 | 1.6° | 0.0° |
| C2 | C3 | C4 | C5 | 179.4° | 180.0° |
| C3 | C2 | C1 | H1 | 179.3° | 90.0° |
| C3 | C2 | C1 | H2 | 59.2° | 150.0° |
| C3 | C2 | C1 | H3 | 60.7° | 30.0° |
| C3 | C4 | O1 | C5 | 179.4° | 179.9° |
| C3 | C4 | O1 | N1 | 0.5° | 0.1° |
| C3 | C4 | C5 | O2 | 17.0° | 0.1° |
| C3 | C4 | C5 | N2 | 158.7° | 179.9° |
| C4 | C3 | C2 | N1 | 1.9° | 0.0° |
| O1 | C4 | C5 | O2 | 162.2° | 180.0° |
| O1 | C4 | C5 | N2 | 22.2° | 0.0° |
| C4 | O1 | N1 | C2 | 0.7° | 0.0° |
| O1 | C4 | C3 | H4 | 178.6° | 180.0° |
| N1 | O1 | C4 | C5 | 179.8° | 180.0° |
| C4 | C5 | O2 | N2 | 175.4° | 180.0° |
| C4 | C5 | N2 | C6 | 176.0° | 180.0° |
| C5 | C4 | C3 | H4 | 0.6° | 0.1° |
| C4 | C5 | N2 | H5 | 4.0° | 0.1° |
| O2 | C5 | N2 | C6 | 0.4° | 0.0° |
| O2 | C5 | N2 | H5 | 179.6° | 179.9° |
| C5 | N2 | C6 | H5 | 180.0° | 179.9° |
| C5 | N2 | C6 | C7 | 75.9° | 180.0° |
| C5 | N2 | C6 | H6 | 163.9° | 60.0° |
| C5 | N2 | C6 | H7 | 44.2° | 60.0° |
| N2 | C6 | C7 | H6 | 120.2° | 120.0° |
| N2 | C6 | C7 | H7 | 120.1° | 120.0° |
| N2 | C6 | C7 | C8 | 157.1° | 175.0° |
| N2 | C6 | C7 | C10 | 89.3° | 72.3° |
| N2 | C6 | H6 | H7 | 119.6° | 120.0° |
| N2 | C6 | C7 | H8 | 33.7° | 51.5° |
| C6 | C7 | C8 | C10 | 119.4° | 118.2° |
| C6 | C7 | C8 | H8 | 123.6° | 123.5° |
| C6 | C7 | C8 | C9 | 88.8° | 139.1° |
| C6 | C7 | C10 | O3 | 116.7° | 155.2° |
| C6 | C7 | C10 | H8 | 123.1° | 123.6° |
| C7 | C6 | H6 | H7 | 119.6° | 120.0° |
| C6 | C7 | C8 | H10 | 29.9° | 20.5° |
| C6 | C7 | C8 | H9 | 152.5° | 102.2° |
| C6 | C7 | C10 | H13 | 2.8° | 86.3° |
| C6 | C7 | C10 | H14 | 123.9° | 36.6° |
| C7 | C6 | N2 | H5 | 104.1° | 0.1° |
| C7 | C8 | C9 | H10 | 118.7° | 118.7° |
| C7 | C8 | C9 | H9 | 118.7° | 118.7° |
| C7 | C8 | C9 | O3 | 47.2° | 2.0° |
| C8 | C7 | C10 | O3 | 3.4° | 37.0° |
| C8 | C7 | C10 | H8 | 116.9° | 118.2° |
| C8 | C7 | C6 | H6 | 82.7° | 55.0° |
| C8 | C7 | C6 | H7 | 37.0° | 65.0° |
| C7 | C8 | H10 | H9 | 123.8° | 122.7° |
| C8 | C7 | C10 | H13 | 122.8° | 155.6° |
| C8 | C7 | C10 | H14 | 116.1° | 81.6° |
| C7 | C8 | C9 | H12 | 71.3° | 117.4° |
| C7 | C8 | C9 | H11 | 165.8° | 121.5° |
| C8 | C9 | O3 | H12 | 118.6° | 119.4° |
| C8 | C9 | O3 | H11 | 118.6° | 119.5° |
| C8 | C9 | O3 | C10 | 46.8° | 26.5° |
| C9 | C8 | C7 | C10 | 30.6° | 20.9° |
| C9 | C8 | C7 | H8 | 147.5° | 97.4° |
| C9 | C8 | H10 | H9 | 123.8° | 122.6° |
| C8 | C9 | H12 | H11 | 124.0° | 121.1° |
| C9 | O3 | C10 | C7 | 26.7° | 40.1° |
| O3 | C9 | C8 | H10 | 165.9° | 120.7° |
| O3 | C9 | C8 | H9 | 71.4° | 116.7° |
| C9 | O3 | C10 | H13 | 92.8° | 158.6° |
| C9 | O3 | C10 | H14 | 146.1° | 78.4° |
| O3 | C9 | H12 | H11 | 124.0° | 121.1° |
| O3 | C10 | C7 | H13 | 119.4° | 118.5° |
| O3 | C10 | C7 | H14 | 119.5° | 118.6° |
| O3 | C10 | C7 | H8 | 120.3° | 81.2° |
| O3 | C10 | H13 | H14 | 121.6° | 123.0° |
| C10 | O3 | C9 | H12 | 71.8° | 92.9° |
| C10 | O3 | C9 | H11 | 165.4° | 146.0° |
| N1 | C2 | C1 | H1 | 0.0° | 90.0° |
| N1 | C2 | C1 | H2 | 120.0° | 30.0° |
| N1 | C2 | C1 | H3 | 120.0° | 150.0° |
| N1 | C2 | C3 | H4 | 178.1° | 180.0° |
| C10 | C7 | C6 | H6 | 30.8° | 167.7° |
| C10 | C7 | C6 | H7 | 150.5° | 47.7° |
| C10 | C7 | C8 | H10 | 149.2° | 97.8° |
| C10 | C7 | C8 | H9 | 88.1° | 139.5° |
| C7 | C10 | H13 | H14 | 121.6° | 122.9° |
| H6 | C6 | C7 | H8 | 153.8° | 68.5° |
| H6 | C6 | N2 | H5 | 16.1° | 119.9° |
| H7 | C6 | C7 | H8 | 86.5° | 171.4° |
| H7 | C6 | N2 | H5 | 135.8° | 120.1° |
| H8 | C7 | C8 | H10 | 93.8° | 144.0° |
| H8 | C7 | C8 | H9 | 28.8° | 21.3° |
| H8 | C7 | C10 | H13 | 120.3° | 37.3° |
| H8 | C7 | C10 | H14 | 0.8° | 160.2° |
| H10 | C8 | C9 | H12 | 47.3° | 1.3° |
| H10 | C8 | C9 | H11 | 75.5° | 119.8° |
| H9 | C8 | C9 | H12 | 170.0° | 123.9° |
| H9 | C8 | C9 | H11 | 47.2° | 2.8° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
