A1BAJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | O1 | sing | 1.43Å | 1.40Å | |
| C10 | C3 | sing | 1.53Å | 1.62Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.59Å | |
| C3 | N1 | sing | 1.47Å | 1.50Å | |
| N1 | C4 | sing | 1.38Å | 1.42Å | |
| C4 | C7 | doub | 1.40Å | 1.45Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.46Å | 1.45Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.39Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.43Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.41Å | Aromatic |
| C6 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| C5 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| O1 | H16 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | O1 | 110.6° | 109.5° |
| C11 | C10 | C3 | 110.2° | 109.5° |
| C11 | C10 | H2 | 108.7° | 109.4° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.4° |
| O1 | C10 | C3 | 108.7° | 109.5° |
| C10 | O1 | H16 | 109.5° | 114.0° |
| O1 | C10 | H2 | 110.8° | 109.5° |
| C10 | C3 | C2 | 109.3° | 109.5° |
| C10 | C3 | N1 | 113.6° | 109.5° |
| C10 | C3 | H1 | 106.7° | 109.5° |
| C3 | C10 | H2 | 107.9° | 109.5° |
| C1 | C2 | C3 | 113.2° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C1 | C2 | H6 | 108.5° | 109.5° |
| C1 | C2 | H7 | 108.5° | 109.5° |
| C2 | C3 | N1 | 111.9° | 109.5° |
| C3 | C2 | H6 | 108.5° | 109.5° |
| C3 | C2 | H7 | 108.5° | 109.4° |
| C2 | C3 | H1 | 107.0° | 109.4° |
| C3 | N1 | C4 | 127.1° | 120.0° |
| N1 | C3 | H1 | 108.0° | 109.5° |
| C3 | N1 | H8 | 104.9° | 120.0° |
| N1 | C4 | C7 | 124.1° | 120.8° |
| N1 | C4 | N2 | 118.9° | 120.8° |
| C4 | N1 | H8 | 104.9° | 120.0° |
| C7 | C4 | N2 | 117.0° | 118.3° |
| C4 | C7 | C8 | 140.8° | 135.2° |
| C4 | C7 | C6 | 114.1° | 118.7° |
| C4 | N2 | C5 | 120.3° | 121.0° |
| C7 | C8 | C9 | 108.7° | 106.9° |
| C8 | C7 | C6 | 105.1° | 106.2° |
| C7 | C8 | H10 | 125.6° | 126.6° |
| C8 | C9 | N4 | 109.9° | 109.8° |
| C9 | C8 | H10 | 125.6° | 126.6° |
| C8 | C9 | H11 | 125.1° | 125.1° |
| C7 | C6 | N4 | 110.7° | 107.1° |
| C7 | C6 | N3 | 131.2° | 118.6° |
| N2 | C5 | N3 | 129.0° | 122.7° |
| N2 | C5 | H9 | 115.5° | 118.6° |
| C9 | N4 | C6 | 105.6° | 110.1° |
| N4 | C9 | H11 | 125.1° | 125.1° |
| C9 | N4 | H12 | 127.2° | 125.0° |
| N4 | C6 | N3 | 118.1° | 134.3° |
| C6 | N4 | H12 | 127.2° | 124.9° |
| C6 | N3 | C5 | 108.3° | 120.7° |
| N3 | C5 | H9 | 115.5° | 118.7° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H5 | C1 | H4 | 109.4° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.4° |
| H15 | C11 | H14 | 109.5° | 109.5° |
| H15 | C11 | H13 | 109.4° | 109.4° |
| H14 | C11 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | O1 | C3 | 121.1° | 120.0° |
| C11 | C10 | O1 | H2 | 120.5° | 120.0° |
| C11 | C10 | C3 | H2 | 118.5° | 120.0° |
| C11 | C10 | C3 | C2 | 78.6° | 65.0° |
| C11 | C10 | C3 | N1 | 47.2° | 175.0° |
| C11 | C10 | O1 | H16 | 180.0° | 60.0° |
| C11 | C10 | C3 | H1 | 166.1° | 55.0° |
| C10 | C11 | H15 | H14 | 120.0° | 120.1° |
| C10 | C11 | H15 | H13 | 120.0° | 119.9° |
| C10 | C11 | H14 | H13 | 120.0° | 120.0° |
| O1 | C10 | C3 | H2 | 120.1° | 120.0° |
| O1 | C10 | C3 | C2 | 160.0° | 55.0° |
| O1 | C10 | C3 | N1 | 74.2° | 65.0° |
| O1 | C10 | C3 | H1 | 44.7° | 175.0° |
| O1 | C10 | C11 | H15 | 180.0° | 60.0° |
| O1 | C10 | C11 | H14 | 60.0° | 180.0° |
| O1 | C10 | C11 | H13 | 60.0° | 60.0° |
| C10 | C3 | C2 | C1 | 69.0° | 175.0° |
| C10 | C3 | C2 | N1 | 126.8° | 120.0° |
| C10 | C3 | C2 | H1 | 115.1° | 120.0° |
| C10 | C3 | N1 | H1 | 118.1° | 120.0° |
| C10 | C3 | N1 | C4 | 122.4° | 155.0° |
| C3 | C10 | O1 | H16 | 58.9° | 60.0° |
| C10 | C3 | C2 | H6 | 51.5° | 55.0° |
| C10 | C3 | C2 | H7 | 170.4° | 65.0° |
| C3 | C10 | C11 | H15 | 59.8° | 180.0° |
| C3 | C10 | C11 | H14 | 60.2° | 60.0° |
| C3 | C10 | C11 | H13 | 179.8° | 60.0° |
| C10 | C3 | N1 | H8 | 0.0° | 25.0° |
| C1 | C2 | C3 | H6 | 120.5° | 120.0° |
| C1 | C2 | C3 | H7 | 120.5° | 120.0° |
| C1 | C2 | C3 | N1 | 164.2° | 65.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H5 | H4 | 120.0° | 120.0° |
| C1 | C2 | H6 | H7 | 118.3° | 120.0° |
| C1 | C2 | C3 | H1 | 46.1° | 55.0° |
| C2 | C3 | N1 | H1 | 117.5° | 120.0° |
| C2 | C3 | N1 | C4 | 113.3° | 85.0° |
| C3 | C2 | C1 | H3 | 180.0° | 60.0° |
| C3 | C2 | C1 | H5 | 60.0° | 180.0° |
| C3 | C2 | C1 | H4 | 60.0° | 60.0° |
| C3 | C2 | H6 | H7 | 118.3° | 120.0° |
| C2 | C3 | C10 | H2 | 39.9° | 175.0° |
| C2 | C3 | N1 | H8 | 124.4° | 95.0° |
| C3 | N1 | C4 | H8 | 122.3° | 180.0° |
| C3 | N1 | C4 | C7 | 177.7° | 180.0° |
| C3 | N1 | C4 | N2 | 2.6° | 0.3° |
| N1 | C3 | C2 | H6 | 75.3° | 175.0° |
| N1 | C3 | C2 | H7 | 43.7° | 55.0° |
| N1 | C3 | C10 | H2 | 165.7° | 55.0° |
| N1 | C4 | C7 | N2 | 179.7° | 179.7° |
| N1 | C4 | C7 | C8 | 0.3° | 0.3° |
| N1 | C4 | C7 | C6 | 179.8° | 179.7° |
| N1 | C4 | N2 | C5 | 180.0° | 179.7° |
| C4 | N1 | C3 | H1 | 4.2° | 35.0° |
| C4 | C7 | C8 | C6 | 179.9° | 180.0° |
| C4 | C7 | C8 | C9 | 180.0° | 180.0° |
| C7 | C4 | N2 | C5 | 0.2° | 0.0° |
| C4 | C7 | C6 | N4 | 180.0° | 180.0° |
| C4 | C7 | C6 | N3 | 0.0° | 0.1° |
| C4 | C7 | C8 | H10 | 0.0° | 0.0° |
| C7 | C4 | N1 | H8 | 55.4° | 0.0° |
| N2 | C4 | C7 | C8 | 180.0° | 180.0° |
| N2 | C4 | C7 | C6 | 0.1° | 0.0° |
| C4 | N2 | C5 | N3 | 0.3° | 0.0° |
| C4 | N2 | C5 | H9 | 179.7° | 179.9° |
| N2 | C4 | N1 | H8 | 124.9° | 179.7° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | N4 | 0.1° | 0.0° |
| C8 | C7 | C6 | N4 | 0.1° | 0.0° |
| C8 | C7 | C6 | N3 | 180.0° | 180.0° |
| C7 | C8 | C9 | H11 | 179.9° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C8 | C9 | N4 | H11 | 180.0° | 180.0° |
| C8 | C9 | N4 | C6 | 0.0° | 0.0° |
| C8 | C9 | N4 | H12 | 180.0° | 180.0° |
| C7 | C6 | N4 | C9 | 0.0° | 0.0° |
| C7 | C6 | N4 | N3 | 180.0° | 179.9° |
| C7 | C6 | N3 | C5 | 0.1° | 0.0° |
| C6 | C7 | C8 | H10 | 179.9° | 180.0° |
| C7 | C6 | N4 | H12 | 180.0° | 180.0° |
| N2 | C5 | N3 | C6 | 0.2° | 0.0° |
| N2 | C5 | N3 | H9 | 180.0° | 180.0° |
| C9 | N4 | C6 | H12 | 180.0° | 179.9° |
| C9 | N4 | C6 | N3 | 180.0° | 180.0° |
| N4 | C9 | C8 | H10 | 179.9° | 179.9° |
| N4 | C6 | N3 | C5 | 179.9° | 179.9° |
| C6 | N4 | C9 | H11 | 180.0° | 180.0° |
| C6 | N3 | C5 | H9 | 179.8° | 179.9° |
| N3 | C6 | N4 | H12 | 0.0° | 0.1° |
| H16 | O1 | C10 | H2 | 59.5° | 180.0° |
| H3 | C1 | H5 | H4 | 120.0° | 120.0° |
| H3 | C1 | C2 | H6 | 59.5° | 180.0° |
| H3 | C1 | C2 | H7 | 59.5° | 60.0° |
| H5 | C1 | C2 | H6 | 60.6° | 60.0° |
| H5 | C1 | C2 | H7 | 179.5° | 60.0° |
| H4 | C1 | C2 | H6 | 179.5° | 60.1° |
| H4 | C1 | C2 | H7 | 60.6° | 180.0° |
| H6 | C2 | C3 | H1 | 166.6° | 65.0° |
| H7 | C2 | C3 | H1 | 74.5° | 175.0° |
| H1 | C3 | C10 | H2 | 75.4° | 65.0° |
| H1 | C3 | N1 | H8 | 118.1° | 145.0° |
| H10 | C8 | C9 | H11 | 0.1° | 0.0° |
| H2 | C10 | C11 | H15 | 58.2° | 60.1° |
| H2 | C10 | C11 | H14 | 178.2° | 60.0° |
| H2 | C10 | C11 | H13 | 61.8° | 180.0° |
| H15 | C11 | H14 | H13 | 120.0° | 120.0° |
| H11 | C9 | N4 | H12 | 0.0° | 0.0° |
