A1BCD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C1 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.59Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| N1 | C3 | sing | 1.38Å | 1.39Å | |
| C3 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.36Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.43Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.42Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 111.4° | 109.5° |
| C11 | C10 | C9 | 112.2° | 109.5° |
| C11 | C10 | H11 | 108.8° | 109.5° |
| C11 | C10 | H12 | 108.8° | 109.4° |
| C10 | C11 | H13 | 109.0° | 109.5° |
| C10 | C11 | H14 | 109.0° | 109.4° |
| C11 | C12 | C13 | 112.9° | 109.5° |
| C11 | C12 | H15 | 108.6° | 109.5° |
| C11 | C12 | H16 | 108.6° | 109.4° |
| C12 | C11 | H13 | 109.0° | 109.5° |
| C12 | C11 | H14 | 109.0° | 109.4° |
| C10 | C9 | C1 | 112.2° | 109.5° |
| C10 | C9 | H10 | 108.8° | 109.5° |
| C10 | C9 | H9 | 108.8° | 109.5° |
| C9 | C10 | H11 | 108.8° | 109.5° |
| C9 | C10 | H12 | 108.8° | 109.4° |
| C9 | C1 | C13 | 107.7° | 109.5° |
| C9 | C1 | C2 | 109.1° | 109.5° |
| C9 | C1 | O1 | 108.7° | 109.4° |
| C1 | C9 | H10 | 108.8° | 109.4° |
| C1 | C9 | H9 | 108.8° | 109.5° |
| C12 | C13 | C1 | 112.9° | 109.5° |
| C13 | C12 | H15 | 108.6° | 109.4° |
| C13 | C12 | H16 | 108.6° | 109.5° |
| C12 | C13 | H17 | 108.6° | 109.5° |
| C12 | C13 | H18 | 108.6° | 109.4° |
| C13 | C1 | C2 | 111.6° | 109.5° |
| C13 | C1 | O1 | 107.9° | 109.5° |
| C1 | C13 | H17 | 108.6° | 109.5° |
| C1 | C13 | H18 | 108.6° | 109.5° |
| C1 | C2 | N1 | 116.2° | 109.4° |
| C2 | C1 | O1 | 111.8° | 109.5° |
| C1 | C2 | H3 | 107.8° | 109.5° |
| C1 | C2 | H2 | 107.7° | 109.5° |
| C2 | N1 | C3 | 124.7° | 120.0° |
| N1 | C2 | H3 | 107.7° | 109.5° |
| N1 | C2 | H2 | 107.7° | 109.5° |
| C2 | N1 | H4 | 105.6° | 120.0° |
| C1 | O1 | H1 | 109.5° | 113.9° |
| N1 | C3 | C6 | 122.6° | 120.8° |
| N1 | C3 | N2 | 117.5° | 120.8° |
| C3 | N1 | H4 | 105.6° | 120.0° |
| C6 | C3 | N2 | 120.0° | 118.3° |
| C3 | C6 | C7 | 140.6° | 135.1° |
| C3 | C6 | C5 | 113.6° | 118.7° |
| C3 | N2 | C4 | 118.1° | 121.0° |
| C6 | C7 | C8 | 108.4° | 106.8° |
| C7 | C6 | C5 | 105.8° | 106.2° |
| C6 | C7 | H6 | 125.8° | 126.6° |
| C7 | C8 | N4 | 111.3° | 109.8° |
| C8 | C7 | H6 | 125.8° | 126.6° |
| C7 | C8 | H7 | 124.4° | 125.1° |
| C6 | C5 | N4 | 111.7° | 107.2° |
| C6 | C5 | N3 | 129.4° | 118.6° |
| N2 | C4 | N3 | 129.2° | 122.7° |
| N2 | C4 | H5 | 115.4° | 118.7° |
| C8 | N4 | C5 | 102.9° | 110.0° |
| N4 | C8 | H7 | 124.3° | 125.0° |
| C8 | N4 | H8 | 128.6° | 125.0° |
| N4 | C5 | N3 | 118.9° | 134.3° |
| C5 | N4 | H8 | 128.6° | 125.0° |
| C5 | N3 | C4 | 109.7° | 120.7° |
| N3 | C4 | H5 | 115.4° | 118.6° |
| H10 | C9 | H9 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.4° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H17 | C13 | H18 | 109.5° | 109.5° |
| H3 | C2 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H13 | 120.3° | 120.0° |
| C10 | C11 | C12 | H14 | 120.3° | 120.0° |
| C11 | C10 | C9 | H11 | 120.4° | 120.1° |
| C11 | C10 | C9 | H12 | 120.4° | 119.9° |
| C11 | C10 | C9 | C1 | 57.4° | 59.9° |
| C10 | C11 | C12 | C13 | 50.1° | 60.0° |
| C11 | C10 | C9 | H10 | 177.8° | 60.0° |
| C11 | C10 | C9 | H9 | 63.0° | 180.0° |
| C10 | C11 | C12 | H15 | 170.6° | 179.9° |
| C10 | C11 | C12 | H16 | 70.4° | 60.0° |
| C11 | C10 | H11 | H12 | 118.8° | 120.0° |
| C10 | C11 | H13 | H14 | 119.1° | 120.0° |
| C12 | C11 | C10 | C9 | 52.0° | 59.9° |
| C11 | C12 | C13 | H15 | 120.5° | 120.0° |
| C11 | C12 | C13 | H16 | 120.5° | 120.0° |
| C11 | C12 | C13 | C1 | 53.6° | 60.0° |
| C11 | C12 | H15 | H16 | 118.4° | 120.0° |
| C12 | C11 | C10 | H11 | 68.4° | 180.0° |
| C12 | C11 | C10 | H12 | 172.4° | 60.0° |
| C12 | C11 | H13 | H14 | 119.2° | 120.0° |
| C11 | C12 | C13 | H17 | 67.0° | 60.0° |
| C11 | C12 | C13 | H18 | 174.1° | 180.0° |
| C10 | C9 | C1 | H10 | 120.4° | 120.0° |
| C10 | C9 | C1 | H9 | 120.4° | 120.0° |
| C10 | C9 | C1 | C13 | 57.5° | 60.0° |
| C10 | C9 | C1 | C2 | 178.8° | 180.0° |
| C10 | C9 | C1 | O1 | 59.1° | 60.0° |
| C10 | C9 | H10 | H9 | 118.8° | 120.0° |
| C9 | C10 | H11 | H12 | 118.8° | 119.9° |
| C9 | C10 | C11 | H13 | 68.3° | 180.0° |
| C9 | C10 | C11 | H14 | 172.3° | 60.0° |
| C9 | C1 | C13 | C12 | 55.6° | 60.0° |
| C9 | C1 | C13 | C2 | 119.7° | 120.0° |
| C9 | C1 | C13 | O1 | 117.2° | 120.0° |
| C9 | C1 | C2 | O1 | 120.2° | 120.0° |
| C9 | C1 | C2 | N1 | 174.7° | 180.0° |
| C1 | C9 | H10 | H9 | 118.8° | 120.0° |
| C1 | C9 | C10 | H11 | 63.0° | 180.0° |
| C1 | C9 | C10 | H12 | 177.8° | 60.0° |
| C9 | C1 | C13 | H17 | 64.9° | 60.0° |
| C9 | C1 | C13 | H18 | 176.1° | 180.0° |
| C9 | C1 | C2 | H3 | 64.3° | 60.0° |
| C9 | C1 | C2 | H2 | 53.8° | 60.0° |
| C9 | C1 | O1 | H1 | 180.0° | 180.0° |
| C12 | C13 | C1 | H17 | 120.5° | 120.0° |
| C12 | C13 | C1 | H18 | 120.5° | 119.9° |
| C12 | C13 | C1 | C2 | 175.3° | 180.0° |
| C12 | C13 | C1 | O1 | 61.6° | 60.0° |
| C13 | C12 | H15 | H16 | 118.4° | 120.1° |
| C13 | C12 | C11 | H13 | 70.1° | 180.0° |
| C13 | C12 | C11 | H14 | 170.4° | 60.0° |
| C12 | C13 | H17 | H18 | 118.4° | 120.0° |
| C13 | C1 | C2 | O1 | 120.9° | 120.0° |
| C13 | C1 | C2 | N1 | 55.8° | 60.1° |
| C13 | C1 | C9 | H10 | 177.9° | 60.0° |
| C13 | C1 | C9 | H9 | 62.9° | 180.0° |
| C1 | C13 | C12 | H15 | 174.1° | 180.0° |
| C1 | C13 | C12 | H16 | 67.0° | 59.9° |
| C1 | C13 | H17 | H18 | 118.4° | 120.0° |
| C13 | C1 | C2 | H3 | 176.8° | 180.0° |
| C13 | C1 | C2 | H2 | 65.1° | 60.0° |
| C13 | C1 | O1 | H1 | 63.5° | 60.0° |
| C1 | C2 | N1 | H3 | 121.0° | 120.0° |
| C1 | C2 | N1 | H2 | 121.0° | 120.0° |
| C1 | C2 | N1 | C3 | 74.0° | 180.0° |
| C2 | C1 | C9 | H10 | 60.8° | 60.0° |
| C2 | C1 | C9 | H9 | 58.4° | 60.0° |
| C2 | C1 | C13 | H17 | 54.8° | 60.0° |
| C2 | C1 | C13 | H18 | 64.2° | 60.1° |
| C1 | C2 | H3 | H2 | 116.9° | 120.0° |
| C1 | C2 | N1 | H4 | 163.9° | 0.1° |
| C2 | C1 | O1 | H1 | 59.5° | 60.0° |
| N1 | C2 | C1 | O1 | 65.0° | 60.0° |
| C2 | N1 | C3 | H4 | 122.1° | 179.9° |
| C2 | N1 | C3 | C6 | 169.5° | 180.0° |
| C2 | N1 | C3 | N2 | 10.1° | 0.0° |
| N1 | C2 | H3 | H2 | 116.9° | 120.1° |
| O1 | C1 | C9 | H10 | 61.3° | 180.0° |
| O1 | C1 | C9 | H9 | 179.5° | 60.0° |
| O1 | C1 | C13 | H17 | 177.9° | 179.9° |
| O1 | C1 | C13 | H18 | 58.9° | 60.0° |
| O1 | C1 | C2 | H3 | 55.9° | 60.0° |
| O1 | C1 | C2 | H2 | 174.0° | 179.9° |
| N1 | C3 | C6 | N2 | 179.5° | 180.0° |
| N1 | C3 | C6 | C7 | 0.3° | 0.0° |
| N1 | C3 | C6 | C5 | 179.8° | 180.0° |
| N1 | C3 | N2 | C4 | 179.4° | 180.0° |
| C3 | N1 | C2 | H3 | 47.0° | 60.1° |
| C3 | N1 | C2 | H2 | 165.0° | 60.0° |
| C3 | C6 | C7 | C5 | 179.8° | 180.0° |
| C3 | C6 | C7 | C8 | 179.6° | 180.0° |
| C6 | C3 | N2 | C4 | 1.0° | 0.0° |
| C3 | C6 | C5 | N4 | 180.0° | 180.0° |
| C3 | C6 | C5 | N3 | 0.1° | 0.0° |
| C3 | C6 | C7 | H6 | 0.3° | 0.1° |
| C6 | C3 | N1 | H4 | 47.4° | 0.1° |
| N2 | C3 | C6 | C7 | 179.2° | 180.0° |
| N2 | C3 | C6 | C5 | 0.6° | 0.0° |
| C3 | N2 | C4 | N3 | 0.7° | 0.0° |
| C3 | N2 | C4 | H5 | 179.3° | 180.0° |
| N2 | C3 | N1 | H4 | 132.2° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | N4 | 0.8° | 0.0° |
| C7 | C6 | C5 | N4 | 0.1° | 0.0° |
| C7 | C6 | C5 | N3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 179.3° | 179.9° |
| C8 | C7 | C6 | C5 | 0.5° | 0.0° |
| C7 | C8 | N4 | H7 | 180.0° | 179.9° |
| C7 | C8 | N4 | C5 | 0.6° | 0.0° |
| C7 | C8 | N4 | H8 | 179.3° | 180.0° |
| C6 | C5 | N4 | C8 | 0.3° | 0.0° |
| C6 | C5 | N4 | N3 | 179.9° | 180.0° |
| C6 | C5 | N3 | C4 | 0.5° | 0.0° |
| C5 | C6 | C7 | H6 | 179.5° | 179.9° |
| C6 | C5 | N4 | H8 | 179.7° | 180.0° |
| N2 | C4 | N3 | C5 | 0.0° | 0.0° |
| N2 | C4 | N3 | H5 | 180.0° | 180.0° |
| C8 | N4 | C5 | H8 | 180.0° | 180.0° |
| C8 | N4 | C5 | N3 | 179.6° | 180.0° |
| N4 | C8 | C7 | H6 | 179.3° | 179.9° |
| N4 | C5 | N3 | C4 | 179.7° | 180.0° |
| C5 | N4 | C8 | H7 | 179.4° | 180.0° |
| C5 | N3 | C4 | H5 | 180.0° | 180.0° |
| N3 | C5 | N4 | H8 | 0.5° | 0.0° |
| H10 | C9 | C10 | H11 | 57.4° | 60.0° |
| H10 | C9 | C10 | H12 | 61.8° | 180.0° |
| H9 | C9 | C10 | H11 | 176.6° | 59.9° |
| H9 | C9 | C10 | H12 | 57.4° | 60.1° |
| H15 | C12 | C11 | H13 | 50.4° | 60.0° |
| H15 | C12 | C11 | H14 | 69.1° | 60.0° |
| H15 | C12 | C13 | H17 | 53.5° | 60.0° |
| H15 | C12 | C13 | H18 | 65.4° | 60.0° |
| H16 | C12 | C11 | H13 | 169.4° | 60.0° |
| H16 | C12 | C11 | H14 | 49.9° | 180.0° |
| H16 | C12 | C13 | H17 | 172.5° | 179.9° |
| H16 | C12 | C13 | H18 | 53.5° | 60.0° |
| H11 | C10 | C11 | H13 | 171.3° | 60.0° |
| H11 | C10 | C11 | H14 | 51.9° | 60.0° |
| H12 | C10 | C11 | H13 | 52.2° | 60.0° |
| H12 | C10 | C11 | H14 | 67.2° | 179.9° |
| H3 | C2 | N1 | H4 | 75.1° | 120.0° |
| H2 | C2 | N1 | H4 | 43.0° | 120.0° |
| H6 | C7 | C8 | H7 | 0.7° | 0.0° |
| H7 | C8 | N4 | H8 | 0.6° | 0.1° |
