A1BBZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C2 | C3 | sing | 1.53Å | 1.63Å | |
| C3 | N1 | sing | 1.46Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.59Å | |
| N1 | C5 | sing | 1.38Å | 1.45Å | |
| C9 | C8 | sing | 1.46Å | 1.47Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.40Å | Aromatic |
| C5 | C8 | doub | 1.40Å | 1.46Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.45Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.38Å | Aromatic |
| C10 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| C6 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C1 | 109.6° | 109.5° |
| O1 | C2 | C3 | 107.4° | 109.5° |
| C2 | O1 | H6 | 109.5° | 114.0° |
| O1 | C2 | H1 | 110.6° | 109.5° |
| C1 | C2 | C3 | 112.8° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C1 | C2 | H1 | 108.6° | 109.5° |
| C2 | C3 | N1 | 115.1° | 109.4° |
| C2 | C3 | C4 | 108.7° | 109.5° |
| C3 | C2 | H1 | 107.8° | 109.5° |
| C2 | C3 | H2 | 106.7° | 109.4° |
| N1 | C3 | C4 | 111.0° | 109.5° |
| C3 | N1 | C5 | 125.0° | 120.0° |
| N1 | C3 | H2 | 107.8° | 109.5° |
| C3 | N1 | H10 | 105.5° | 120.0° |
| C4 | C3 | H2 | 107.1° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H9 | 109.5° | 109.5° |
| N1 | C5 | C8 | 124.9° | 120.9° |
| N1 | C5 | N2 | 117.2° | 120.8° |
| C5 | N1 | H10 | 105.4° | 120.0° |
| C8 | C9 | C10 | 108.0° | 106.8° |
| C9 | C8 | C5 | 141.8° | 135.1° |
| C9 | C8 | C7 | 104.7° | 106.2° |
| C8 | C9 | H12 | 126.0° | 126.6° |
| C9 | C10 | N4 | 108.0° | 109.8° |
| C9 | C10 | H13 | 126.0° | 125.1° |
| C10 | C9 | H12 | 126.0° | 126.6° |
| C8 | C5 | N2 | 118.0° | 118.3° |
| C5 | C8 | C7 | 113.5° | 118.7° |
| C5 | N2 | C6 | 120.7° | 121.0° |
| C8 | C7 | N4 | 107.6° | 107.1° |
| C8 | C7 | N3 | 129.6° | 118.6° |
| N2 | C6 | N3 | 128.1° | 122.7° |
| N2 | C6 | H11 | 115.9° | 118.6° |
| C10 | N4 | C7 | 111.6° | 110.0° |
| N4 | C10 | H13 | 126.0° | 125.1° |
| C10 | N4 | H14 | 124.2° | 125.0° |
| N4 | C7 | N3 | 122.8° | 134.3° |
| C7 | N4 | H14 | 124.2° | 125.0° |
| C7 | N3 | C6 | 110.2° | 120.7° |
| N3 | C6 | H11 | 115.9° | 118.6° |
| H5 | C1 | H3 | 109.4° | 109.4° |
| H5 | C1 | H4 | 109.4° | 109.4° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H8 | C4 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H7 | C4 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C1 | C3 | 119.6° | 120.0° |
| O1 | C2 | C1 | H1 | 120.9° | 120.0° |
| O1 | C2 | C3 | H1 | 119.2° | 120.0° |
| O1 | C2 | C3 | N1 | 123.2° | 65.0° |
| O1 | C2 | C3 | C4 | 111.6° | 55.0° |
| O1 | C2 | C1 | H5 | 180.0° | 60.0° |
| O1 | C2 | C1 | H3 | 60.0° | 180.0° |
| O1 | C2 | C1 | H4 | 60.0° | 60.0° |
| O1 | C2 | C3 | H2 | 3.6° | 175.0° |
| C1 | C2 | C3 | H1 | 119.9° | 120.0° |
| C1 | C2 | C3 | N1 | 115.9° | 55.0° |
| C1 | C2 | C3 | C4 | 9.3° | 175.0° |
| C1 | C2 | O1 | H6 | 180.0° | 60.1° |
| C2 | C1 | H5 | H3 | 120.0° | 120.0° |
| C2 | C1 | H5 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.1° |
| C1 | C2 | C3 | H2 | 124.5° | 65.0° |
| C2 | C3 | N1 | C4 | 124.0° | 120.0° |
| C2 | C3 | N1 | H2 | 119.0° | 119.9° |
| C2 | C3 | C4 | H2 | 114.9° | 120.0° |
| C2 | C3 | N1 | C5 | 174.4° | 155.0° |
| C3 | C2 | O1 | H6 | 57.1° | 59.9° |
| C3 | C2 | C1 | H5 | 60.3° | 180.0° |
| C3 | C2 | C1 | H3 | 59.6° | 60.0° |
| C3 | C2 | C1 | H4 | 179.7° | 60.0° |
| C2 | C3 | C4 | H8 | 180.0° | 60.0° |
| C2 | C3 | C4 | H7 | 60.0° | 180.0° |
| C2 | C3 | C4 | H9 | 60.0° | 60.0° |
| C2 | C3 | N1 | H10 | 63.5° | 25.0° |
| N1 | C3 | C4 | H2 | 117.5° | 120.1° |
| C3 | N1 | C5 | H10 | 122.1° | 180.0° |
| C3 | N1 | C5 | C8 | 120.1° | 180.0° |
| C3 | N1 | C5 | N2 | 59.5° | 0.2° |
| N1 | C3 | C2 | H1 | 4.0° | 175.0° |
| N1 | C3 | C4 | H8 | 52.5° | 60.0° |
| N1 | C3 | C4 | H7 | 172.5° | 60.0° |
| N1 | C3 | C4 | H9 | 67.6° | 180.0° |
| C4 | C3 | N1 | C5 | 61.6° | 85.0° |
| C4 | C3 | C2 | H1 | 129.2° | 65.0° |
| C3 | C4 | H8 | H7 | 120.0° | 120.0° |
| C3 | C4 | H8 | H9 | 120.0° | 120.0° |
| C3 | C4 | H7 | H9 | 120.0° | 120.0° |
| C4 | C3 | N1 | H10 | 60.5° | 95.0° |
| N1 | C5 | C8 | C9 | 0.6° | 0.2° |
| N1 | C5 | C8 | N2 | 179.6° | 179.8° |
| N1 | C5 | C8 | C7 | 179.9° | 179.7° |
| N1 | C5 | N2 | C6 | 179.9° | 179.7° |
| C5 | N1 | C3 | H2 | 55.4° | 35.1° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C9 | C8 | C5 | C7 | 179.5° | 180.0° |
| C9 | C8 | C5 | N2 | 179.8° | 180.0° |
| C8 | C9 | C10 | N4 | 0.1° | 0.0° |
| C9 | C8 | C7 | N4 | 0.0° | 0.0° |
| C9 | C8 | C7 | N3 | 179.8° | 180.0° |
| C8 | C9 | C10 | H13 | 179.9° | 180.0° |
| C10 | C9 | C8 | C5 | 179.6° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C10 | N4 | H13 | 180.0° | 180.0° |
| C9 | C10 | N4 | C7 | 0.1° | 0.0° |
| C9 | C10 | N4 | H14 | 179.9° | 179.9° |
| C8 | C5 | N2 | C6 | 0.2° | 0.0° |
| C5 | C8 | C7 | N4 | 179.7° | 180.0° |
| C5 | C8 | C7 | N3 | 0.2° | 0.0° |
| C5 | C8 | C9 | H12 | 0.4° | 0.0° |
| C8 | C5 | N1 | H10 | 117.7° | 0.0° |
| N2 | C5 | C8 | C7 | 0.3° | 0.0° |
| C5 | N2 | C6 | N3 | 0.1° | 0.0° |
| C5 | N2 | C6 | H11 | 179.9° | 180.0° |
| N2 | C5 | N1 | H10 | 62.6° | 179.7° |
| C8 | C7 | N4 | C10 | 0.1° | 0.0° |
| C8 | C7 | N4 | N3 | 179.8° | 180.0° |
| C8 | C7 | N3 | C6 | 0.1° | 0.0° |
| C7 | C8 | C9 | H12 | 180.0° | 179.9° |
| C8 | C7 | N4 | H14 | 179.9° | 179.9° |
| N2 | C6 | N3 | C7 | 0.2° | 0.0° |
| N2 | C6 | N3 | H11 | 180.0° | 180.0° |
| C10 | N4 | C7 | H14 | 180.0° | 179.9° |
| C10 | N4 | C7 | N3 | 179.9° | 180.0° |
| N4 | C10 | C9 | H12 | 179.9° | 179.9° |
| N4 | C7 | N3 | C6 | 179.9° | 180.0° |
| C7 | N4 | C10 | H13 | 179.9° | 180.0° |
| C7 | N3 | C6 | H11 | 179.8° | 180.0° |
| N3 | C7 | N4 | H14 | 0.1° | 0.1° |
| H6 | O1 | C2 | H1 | 60.3° | 180.0° |
| H5 | C1 | H3 | H4 | 119.9° | 120.0° |
| H5 | C1 | C2 | H1 | 59.1° | 60.0° |
| H3 | C1 | C2 | H1 | 179.0° | 60.0° |
| H4 | C1 | C2 | H1 | 60.9° | 179.9° |
| H1 | C2 | C3 | H2 | 115.6° | 55.0° |
| H2 | C3 | C4 | H8 | 65.1° | 179.9° |
| H2 | C3 | C4 | H7 | 54.9° | 60.0° |
| H2 | C3 | C4 | H9 | 174.9° | 60.0° |
| H2 | C3 | N1 | H10 | 177.5° | 144.9° |
| H8 | C4 | H7 | H9 | 120.0° | 120.0° |
| H13 | C10 | C9 | H12 | 0.1° | 0.1° |
| H13 | C10 | N4 | H14 | 0.1° | 0.1° |
