A1BEM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| O1 | C3 | doub | 1.22Å | 1.23Å | |
| N1 | C3 | sing | 1.35Å | 1.38Å | |
| C3 | C4 | sing | 1.47Å | 1.49Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | N4 | sing | 1.47Å | 1.52Å | |
| C13 | N4 | sing | 1.47Å | 1.50Å | |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | N3 | sing | 1.47Å | 1.47Å | |
| N4 | C11 | sing | 1.47Å | 1.52Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C8 | sing | 1.38Å | 1.42Å | |
| N3 | C12 | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C8 | N2 | doub | 1.32Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 111.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H5 | 108.9° | 109.4° |
| C1 | C2 | H6 | 108.9° | 109.5° |
| C2 | N1 | C3 | 122.0° | 120.0° |
| C2 | N1 | H4 | 119.0° | 120.0° |
| N1 | C2 | H5 | 108.9° | 109.5° |
| N1 | C2 | H6 | 108.9° | 109.5° |
| O1 | C3 | N1 | 124.8° | 120.0° |
| O1 | C3 | C4 | 119.4° | 120.0° |
| N1 | C3 | C4 | 115.8° | 120.0° |
| C3 | N1 | H4 | 119.0° | 120.0° |
| C3 | C4 | C5 | 116.5° | 120.6° |
| C3 | C4 | C8 | 124.2° | 120.6° |
| C9 | C10 | N4 | 108.5° | 109.4° |
| C10 | C9 | N3 | 108.7° | 109.4° |
| C10 | C9 | H11 | 109.7° | 109.5° |
| C10 | C9 | H12 | 109.7° | 109.5° |
| C9 | C10 | H13 | 109.7° | 109.5° |
| C9 | C10 | H14 | 109.7° | 109.5° |
| C10 | N4 | C13 | 111.4° | 111.0° |
| C10 | N4 | C11 | 112.6° | 110.9° |
| N4 | C10 | H13 | 109.7° | 109.4° |
| N4 | C10 | H14 | 109.7° | 109.4° |
| C13 | N4 | C11 | 110.9° | 111.0° |
| N4 | C13 | H19 | 109.5° | 109.5° |
| N4 | C13 | H20 | 109.5° | 109.4° |
| N4 | C13 | H21 | 109.5° | 109.5° |
| C5 | C4 | C8 | 119.3° | 118.8° |
| C4 | C5 | C6 | 120.5° | 118.3° |
| C4 | C5 | H8 | 119.8° | 120.9° |
| C4 | C8 | N3 | 122.9° | 119.9° |
| C4 | C8 | N2 | 118.9° | 120.3° |
| C9 | N3 | C8 | 117.9° | 111.1° |
| C9 | N3 | C12 | 114.2° | 110.9° |
| N3 | C9 | H11 | 109.7° | 109.5° |
| N3 | C9 | H12 | 109.7° | 109.5° |
| N4 | C11 | C12 | 110.3° | 109.4° |
| N4 | C11 | H15 | 109.3° | 109.5° |
| N4 | C11 | H16 | 109.3° | 109.5° |
| C5 | C6 | C7 | 117.5° | 119.6° |
| C6 | C5 | H8 | 119.8° | 120.8° |
| C5 | C6 | H9 | 121.3° | 120.2° |
| C8 | N3 | C12 | 117.4° | 111.0° |
| N3 | C8 | N2 | 118.2° | 119.8° |
| N3 | C12 | C11 | 110.0° | 109.4° |
| N3 | C12 | H17 | 109.4° | 109.5° |
| N3 | C12 | H18 | 109.3° | 109.5° |
| C12 | C11 | H15 | 109.2° | 109.5° |
| C12 | C11 | H16 | 109.3° | 109.5° |
| C11 | C12 | H17 | 109.3° | 109.5° |
| C11 | C12 | H18 | 109.3° | 109.5° |
| C8 | N2 | C7 | 120.1° | 121.8° |
| C6 | C7 | N2 | 123.8° | 121.2° |
| C7 | C6 | H9 | 121.3° | 120.2° |
| C6 | C7 | H10 | 118.1° | 119.5° |
| N2 | C7 | H10 | 118.1° | 119.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.4° |
| H13 | C10 | H14 | 109.5° | 109.6° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| H19 | C13 | H21 | 109.5° | 109.5° |
| H20 | C13 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H5 | 120.4° | 120.0° |
| C1 | C2 | N1 | H6 | 120.4° | 120.0° |
| C1 | C2 | N1 | C3 | 163.9° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 119.9° | 120.0° |
| C1 | C2 | N1 | H4 | 16.1° | 0.0° |
| C1 | C2 | H5 | H6 | 118.9° | 120.0° |
| C2 | N1 | C3 | O1 | 0.5° | 0.0° |
| C2 | N1 | C3 | H4 | 180.0° | 180.0° |
| C2 | N1 | C3 | C4 | 180.0° | 180.0° |
| N1 | C2 | C1 | H1 | 180.0° | 180.0° |
| N1 | C2 | C1 | H2 | 60.0° | 60.0° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| N1 | C2 | H5 | H6 | 118.9° | 120.0° |
| O1 | C3 | N1 | C4 | 179.5° | 180.0° |
| O1 | C3 | C4 | C5 | 46.5° | 174.6° |
| O1 | C3 | C4 | C8 | 133.4° | 5.4° |
| O1 | C3 | N1 | H4 | 179.5° | 180.0° |
| N1 | C3 | C4 | C5 | 133.0° | 5.4° |
| N1 | C3 | C4 | C8 | 47.1° | 174.6° |
| C3 | N1 | C2 | H5 | 75.7° | 60.0° |
| C3 | N1 | C2 | H6 | 43.5° | 60.0° |
| C3 | C4 | C5 | C8 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | C8 | N3 | 0.1° | 0.1° |
| C3 | C4 | C8 | N2 | 179.9° | 180.0° |
| C4 | C3 | N1 | H4 | 0.1° | 0.0° |
| C3 | C4 | C5 | H8 | 0.1° | 0.0° |
| C9 | C10 | N4 | H13 | 119.9° | 119.9° |
| C9 | C10 | N4 | H14 | 119.9° | 120.0° |
| C9 | C10 | N4 | C13 | 177.5° | 176.8° |
| C10 | C9 | N3 | H11 | 119.9° | 120.0° |
| C10 | C9 | N3 | H12 | 119.9° | 120.0° |
| C9 | C10 | N4 | C11 | 57.2° | 59.3° |
| C10 | C9 | N3 | C8 | 155.2° | 176.8° |
| C10 | C9 | N3 | C12 | 60.8° | 59.3° |
| C10 | C9 | H11 | H12 | 120.3° | 120.0° |
| C9 | C10 | H13 | H14 | 120.4° | 120.2° |
| C10 | N4 | C13 | C11 | 126.3° | 123.8° |
| N4 | C10 | C9 | N3 | 58.2° | 58.4° |
| C10 | N4 | C11 | C12 | 54.3° | 59.3° |
| N4 | C10 | C9 | H11 | 61.7° | 178.4° |
| N4 | C10 | C9 | H12 | 178.1° | 61.6° |
| N4 | C10 | H13 | H14 | 120.4° | 120.0° |
| C10 | N4 | C11 | H15 | 65.8° | 60.7° |
| C10 | N4 | C11 | H16 | 174.5° | 179.3° |
| C10 | N4 | C13 | H19 | 180.0° | 63.8° |
| C10 | N4 | C13 | H20 | 60.0° | 56.2° |
| C10 | N4 | C13 | H21 | 60.0° | 176.2° |
| C13 | N4 | C11 | C12 | 179.9° | 176.8° |
| C13 | N4 | C10 | H13 | 62.7° | 56.9° |
| C13 | N4 | C10 | H14 | 57.6° | 63.2° |
| C13 | N4 | C11 | H15 | 59.8° | 63.2° |
| C13 | N4 | C11 | H16 | 59.9° | 56.8° |
| N4 | C13 | H19 | H20 | 120.0° | 120.0° |
| N4 | C13 | H19 | H21 | 120.0° | 120.0° |
| N4 | C13 | H20 | H21 | 120.0° | 120.0° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C5 | C4 | C8 | N3 | 180.0° | 180.0° |
| C5 | C4 | C8 | N2 | 0.2° | 0.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H9 | 179.9° | 180.0° |
| C4 | C8 | N3 | C9 | 64.2° | 121.0° |
| C8 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C8 | N3 | N2 | 179.8° | 180.0° |
| C4 | C8 | N3 | C12 | 153.0° | 115.1° |
| C4 | C8 | N2 | C7 | 0.3° | 0.0° |
| C8 | C4 | C5 | H8 | 180.0° | 180.0° |
| C9 | N3 | C8 | C12 | 142.8° | 123.9° |
| C9 | N3 | C12 | C11 | 57.6° | 59.3° |
| C9 | N3 | C8 | N2 | 116.0° | 58.9° |
| N3 | C9 | H11 | H12 | 120.3° | 120.0° |
| N3 | C9 | C10 | H13 | 61.7° | 178.3° |
| N3 | C9 | C10 | H14 | 178.0° | 61.5° |
| C9 | N3 | C12 | H17 | 62.5° | 60.7° |
| C9 | N3 | C12 | H18 | 177.6° | 179.3° |
| N4 | C11 | C12 | N3 | 52.0° | 58.4° |
| N4 | C11 | C12 | H15 | 120.1° | 120.0° |
| N4 | C11 | C12 | H16 | 120.1° | 120.0° |
| C11 | N4 | C10 | H13 | 62.6° | 179.2° |
| C11 | N4 | C10 | H14 | 177.1° | 60.7° |
| N4 | C11 | H15 | H16 | 119.6° | 120.0° |
| N4 | C11 | C12 | H17 | 68.1° | 61.6° |
| N4 | C11 | C12 | H18 | 172.1° | 178.4° |
| C11 | N4 | C13 | H19 | 53.7° | 60.0° |
| C11 | N4 | C13 | H20 | 66.3° | 180.0° |
| C11 | N4 | C13 | H21 | 173.7° | 60.0° |
| C5 | C6 | C7 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | N2 | 0.1° | 0.0° |
| C5 | C6 | C7 | H10 | 179.9° | 180.0° |
| C8 | N3 | C12 | C11 | 158.3° | 176.8° |
| N3 | C8 | N2 | C7 | 179.9° | 180.0° |
| C8 | N3 | C9 | H11 | 84.9° | 56.8° |
| C8 | N3 | C9 | H12 | 35.3° | 63.2° |
| C8 | N3 | C12 | H17 | 81.6° | 63.3° |
| C8 | N3 | C12 | H18 | 38.3° | 56.8° |
| N3 | C12 | C11 | H17 | 120.1° | 120.0° |
| N3 | C12 | C11 | H18 | 120.1° | 120.0° |
| C12 | N3 | C8 | N2 | 26.8° | 64.9° |
| C12 | N3 | C9 | H11 | 59.1° | 179.3° |
| C12 | N3 | C9 | H12 | 179.3° | 60.7° |
| N3 | C12 | C11 | H15 | 68.1° | 61.6° |
| N3 | C12 | C11 | H16 | 172.2° | 178.3° |
| N3 | C12 | H17 | H18 | 119.8° | 120.1° |
| C12 | C11 | H15 | H16 | 119.6° | 120.1° |
| C11 | C12 | H17 | H18 | 119.7° | 120.0° |
| C8 | N2 | C7 | C6 | 0.1° | 0.0° |
| C8 | N2 | C7 | H10 | 179.9° | 180.0° |
| C6 | C7 | N2 | H10 | 180.0° | 180.0° |
| C7 | C6 | C5 | H8 | 179.9° | 180.0° |
| N2 | C7 | C6 | H9 | 179.9° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H5 | 59.6° | 60.0° |
| H1 | C1 | C2 | H6 | 59.6° | 60.0° |
| H2 | C1 | C2 | H5 | 60.4° | 60.0° |
| H2 | C1 | C2 | H6 | 179.7° | 180.0° |
| H3 | C1 | C2 | H5 | 179.6° | 180.0° |
| H3 | C1 | C2 | H6 | 60.4° | 60.0° |
| H4 | N1 | C2 | H5 | 104.2° | 120.0° |
| H4 | N1 | C2 | H6 | 136.5° | 120.0° |
| H8 | C5 | C6 | H9 | 0.1° | 0.0° |
| H9 | C6 | C7 | H10 | 0.1° | 0.0° |
| H11 | C9 | C10 | H13 | 178.4° | 61.7° |
| H11 | C9 | C10 | H14 | 58.1° | 58.5° |
| H12 | C9 | C10 | H13 | 58.2° | 58.3° |
| H12 | C9 | C10 | H14 | 62.1° | 178.5° |
| H15 | C11 | C12 | H17 | 171.8° | 178.4° |
| H15 | C11 | C12 | H18 | 52.0° | 58.4° |
| H16 | C11 | C12 | H17 | 52.1° | 58.4° |
| H16 | C11 | C12 | H18 | 67.8° | 61.7° |
| H19 | C13 | H20 | H21 | 120.0° | 120.0° |
