A1BMO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C5 | sing | 1.35Å | 1.33Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.47Å | 1.46Å | |
| C6 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C7 | sing | 1.33Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.35Å | Aromatic |
| C8 | N3 | sing | 1.35Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.46Å | 1.46Å | |
| C6 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.0° | 109.4° |
| C1 | C2 | C4 | 111.3° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.8° | 109.5° |
| C3 | C2 | C4 | 110.9° | 109.5° |
| C3 | C2 | H4 | 107.8° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C4 | N1 | 111.5° | 109.5° |
| C2 | C4 | H8 | 109.0° | 109.4° |
| C2 | C4 | H9 | 109.0° | 109.5° |
| C4 | C2 | H4 | 107.8° | 109.5° |
| C4 | N1 | C5 | 126.9° | 120.0° |
| C4 | N1 | H10 | 116.5° | 120.0° |
| N1 | C4 | H8 | 108.9° | 109.5° |
| N1 | C4 | H9 | 108.9° | 109.5° |
| N1 | C5 | O1 | 120.6° | 120.0° |
| N1 | C5 | C6 | 118.7° | 119.9° |
| C5 | N1 | H10 | 116.5° | 120.1° |
| O1 | C5 | C6 | 120.6° | 120.0° |
| C5 | C6 | N2 | 125.8° | 125.9° |
| C5 | C6 | N3 | 123.1° | 125.8° |
| C6 | N2 | C7 | 105.3° | 109.1° |
| N2 | C6 | N3 | 111.1° | 108.3° |
| N2 | C7 | C8 | 111.0° | 108.4° |
| N2 | C7 | H11 | 124.5° | 125.8° |
| C7 | C8 | N3 | 106.3° | 107.1° |
| C8 | C7 | H11 | 124.5° | 125.9° |
| C7 | C8 | H12 | 126.9° | 126.4° |
| C8 | N3 | C9 | 124.7° | 126.4° |
| C8 | N3 | C6 | 106.3° | 107.1° |
| N3 | C8 | H12 | 126.9° | 126.5° |
| C9 | N3 | C6 | 129.0° | 126.5° |
| N3 | C9 | H15 | 109.5° | 109.5° |
| N3 | C9 | H14 | 109.5° | 109.5° |
| N3 | C9 | H13 | 109.4° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H15 | C9 | H14 | 109.5° | 109.5° |
| H15 | C9 | H13 | 109.5° | 109.5° |
| H14 | C9 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 124.3° | 120.0° |
| C1 | C2 | C3 | H4 | 117.9° | 120.0° |
| C1 | C2 | C4 | H4 | 118.1° | 120.0° |
| C1 | C2 | C4 | N1 | 58.8° | 175.0° |
| C1 | C2 | C4 | H8 | 61.5° | 55.0° |
| C1 | C2 | C4 | H9 | 179.1° | 65.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C3 | C2 | C4 | H4 | 117.8° | 120.0° |
| C3 | C2 | C4 | N1 | 65.3° | 65.0° |
| C3 | C2 | C4 | H8 | 174.5° | 175.0° |
| C3 | C2 | C4 | H9 | 55.0° | 55.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C4 | N1 | H8 | 120.3° | 120.0° |
| C2 | C4 | N1 | H9 | 120.3° | 120.0° |
| C2 | C4 | N1 | C5 | 130.2° | 179.9° |
| C2 | C4 | N1 | H10 | 49.8° | 0.3° |
| C2 | C4 | H8 | H9 | 119.1° | 120.0° |
| C4 | C2 | C1 | H1 | 56.0° | 180.0° |
| C4 | C2 | C1 | H2 | 64.0° | 60.0° |
| C4 | C2 | C1 | H3 | 176.0° | 60.0° |
| C4 | C2 | C3 | H6 | 55.8° | 60.0° |
| C4 | C2 | C3 | H5 | 175.7° | 60.0° |
| C4 | C2 | C3 | H7 | 64.2° | 180.0° |
| C4 | N1 | C5 | H10 | 180.0° | 179.6° |
| C4 | N1 | C5 | O1 | 140.0° | 0.4° |
| C4 | N1 | C5 | C6 | 44.1° | 179.7° |
| N1 | C4 | H8 | H9 | 119.1° | 120.0° |
| N1 | C4 | C2 | H4 | 176.9° | 55.0° |
| N1 | C5 | O1 | C6 | 175.8° | 179.9° |
| N1 | C5 | C6 | N2 | 27.8° | 0.1° |
| N1 | C5 | C6 | N3 | 152.2° | 180.0° |
| C5 | N1 | C4 | H8 | 10.0° | 59.9° |
| C5 | N1 | C4 | H9 | 109.5° | 60.0° |
| O1 | C5 | C6 | N2 | 156.3° | 180.0° |
| O1 | C5 | C6 | N3 | 23.7° | 0.1° |
| O1 | C5 | N1 | H10 | 40.0° | 180.0° |
| C5 | C6 | N2 | N3 | 180.0° | 180.0° |
| C5 | C6 | N2 | C7 | 178.9° | 179.9° |
| C5 | C6 | N3 | C8 | 178.5° | 179.8° |
| C5 | C6 | N3 | C9 | 0.4° | 0.1° |
| C6 | C5 | N1 | H10 | 135.9° | 0.1° |
| C6 | N2 | C7 | C8 | 0.4° | 0.0° |
| N2 | C6 | N3 | C8 | 1.4° | 0.3° |
| N2 | C6 | N3 | C9 | 179.6° | 180.0° |
| C6 | N2 | C7 | H11 | 179.6° | 179.9° |
| N2 | C7 | C8 | H11 | 180.0° | 179.9° |
| N2 | C7 | C8 | N3 | 0.5° | 0.2° |
| C7 | N2 | C6 | N3 | 1.1° | 0.2° |
| N2 | C7 | C8 | H12 | 179.6° | 179.9° |
| C7 | C8 | N3 | H12 | 180.0° | 179.8° |
| C7 | C8 | N3 | C9 | 179.4° | 179.9° |
| C7 | C8 | N3 | C6 | 1.1° | 0.3° |
| C8 | N3 | C9 | C6 | 177.8° | 179.6° |
| N3 | C8 | C7 | H11 | 179.5° | 180.0° |
| C8 | N3 | C9 | H15 | 180.0° | 90.4° |
| C8 | N3 | C9 | H14 | 60.0° | 29.6° |
| C8 | N3 | C9 | H13 | 60.0° | 149.6° |
| C9 | N3 | C8 | H12 | 0.7° | 0.3° |
| N3 | C9 | H15 | H14 | 120.0° | 120.0° |
| N3 | C9 | H15 | H13 | 120.0° | 120.0° |
| N3 | C9 | H14 | H13 | 120.0° | 120.0° |
| C6 | N3 | C8 | H12 | 178.9° | 180.0° |
| C6 | N3 | C9 | H15 | 2.2° | 90.0° |
| C6 | N3 | C9 | H14 | 117.9° | 150.0° |
| C6 | N3 | C9 | H13 | 122.2° | 30.0° |
| H10 | N1 | C4 | H8 | 170.1° | 119.7° |
| H10 | N1 | C4 | H9 | 70.5° | 120.3° |
| H8 | C4 | C2 | H4 | 56.6° | 65.1° |
| H9 | C4 | C2 | H4 | 62.8° | 175.0° |
| H11 | C7 | C8 | H12 | 0.4° | 0.2° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 62.1° | 60.0° |
| H2 | C1 | C2 | H4 | 177.9° | 60.0° |
| H3 | C1 | C2 | H4 | 57.9° | 180.0° |
| H4 | C2 | C3 | H6 | 62.1° | 180.0° |
| H4 | C2 | C3 | H5 | 57.9° | 60.0° |
| H4 | C2 | C3 | H7 | 177.9° | 60.0° |
| H6 | C3 | H5 | H7 | 120.0° | 120.0° |
| H15 | C9 | H14 | H13 | 120.0° | 120.0° |
