A1B1D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.44Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N | doub | 1.32Å | 1.33Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.34Å | |
| C12 | O2 | doub | 1.21Å | 1.23Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.8° | 117.0° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C1 | C2 | 124.3° | 120.8° |
| O | C1 | C5 | 115.1° | 120.8° |
| C1 | C2 | C3 | 117.4° | 119.1° |
| C2 | C1 | C5 | 120.4° | 118.3° |
| C1 | C2 | H4 | 121.3° | 120.5° |
| C2 | C3 | N | 123.7° | 120.8° |
| C2 | C3 | H5 | 118.2° | 119.6° |
| C3 | C2 | H4 | 121.3° | 120.4° |
| C3 | N | C4 | 117.2° | 121.8° |
| N | C3 | H5 | 118.2° | 119.6° |
| N | C4 | C5 | 124.9° | 120.8° |
| N | C4 | H6 | 117.5° | 119.6° |
| C4 | C5 | C1 | 116.2° | 119.1° |
| C4 | C5 | C6 | 122.0° | 120.4° |
| C5 | C4 | H6 | 117.5° | 119.6° |
| C1 | C5 | C6 | 121.8° | 120.5° |
| C5 | C6 | C7 | 110.2° | 109.4° |
| C5 | C6 | H7 | 109.3° | 109.5° |
| C5 | C6 | H8 | 109.3° | 109.5° |
| C6 | C7 | O1 | 121.1° | 120.0° |
| C6 | C7 | N1 | 115.7° | 120.0° |
| C7 | C6 | H7 | 109.3° | 109.5° |
| C7 | C6 | H8 | 109.3° | 109.4° |
| O1 | C7 | N1 | 122.9° | 120.0° |
| C7 | N1 | C8 | 125.9° | 120.6° |
| C7 | N1 | C13 | 115.0° | 120.7° |
| N1 | C8 | C9 | 112.3° | 108.8° |
| C8 | N1 | C13 | 117.5° | 118.7° |
| N1 | C8 | H9 | 108.7° | 109.6° |
| N1 | C8 | H10 | 108.7° | 109.6° |
| C8 | C9 | C10 | 111.6° | 109.4° |
| C9 | C8 | H9 | 108.8° | 109.6° |
| C9 | C8 | H10 | 108.7° | 109.5° |
| C8 | C9 | H12 | 109.0° | 109.5° |
| C8 | C9 | H11 | 108.9° | 109.5° |
| C9 | C10 | C11 | 110.2° | 109.5° |
| C9 | C10 | H13 | 109.3° | 109.5° |
| C9 | C10 | H14 | 109.3° | 109.5° |
| C10 | C9 | H12 | 108.9° | 109.5° |
| C10 | C9 | H11 | 109.0° | 109.5° |
| C10 | C11 | C12 | 111.7° | 109.5° |
| C10 | C11 | C13 | 110.6° | 109.3° |
| C11 | C10 | H13 | 109.3° | 109.5° |
| C11 | C10 | H14 | 109.3° | 109.4° |
| C10 | C11 | H | 107.5° | 109.5° |
| C11 | C12 | N2 | 117.3° | 120.0° |
| C11 | C12 | O2 | 120.6° | 120.0° |
| C12 | C11 | C13 | 111.7° | 109.5° |
| C12 | C11 | H | 107.6° | 109.6° |
| N2 | C12 | O2 | 122.2° | 120.0° |
| C12 | N2 | H16 | 120.0° | 120.0° |
| C12 | N2 | H15 | 120.0° | 120.0° |
| C11 | C13 | N1 | 113.1° | 108.8° |
| C11 | C13 | H17 | 108.5° | 109.6° |
| C11 | C13 | H18 | 108.6° | 109.6° |
| C13 | C11 | H | 107.5° | 109.5° |
| N1 | C13 | H17 | 108.6° | 109.6° |
| N1 | C13 | H18 | 108.5° | 109.6° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.7° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H17 | C13 | H18 | 109.5° | 109.7° |
| H16 | N2 | H15 | 120.0° | 120.0° |
| H12 | C9 | H11 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 19.2° | 0.0° |
| C | O | C1 | C5 | 165.7° | 180.0° |
| O | C | H2 | H1 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C1 | C2 | C5 | 174.9° | 180.0° |
| O | C1 | C2 | C3 | 173.4° | 179.5° |
| O | C1 | C5 | C4 | 172.2° | 180.0° |
| O | C1 | C5 | C6 | 9.1° | 0.0° |
| C1 | O | C | H2 | 180.0° | 60.0° |
| C1 | O | C | H1 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| O | C1 | C2 | H4 | 6.6° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.5° |
| C1 | C2 | C3 | N | 1.3° | 0.8° |
| C2 | C1 | C5 | C4 | 3.2° | 0.0° |
| C2 | C1 | C5 | C6 | 175.5° | 180.0° |
| C1 | C2 | C3 | H5 | 178.6° | 179.7° |
| C2 | C3 | N | H5 | 180.0° | 179.5° |
| C2 | C3 | N | C4 | 2.2° | 0.5° |
| C3 | C2 | C1 | C5 | 1.5° | 0.5° |
| C3 | N | C4 | C5 | 0.3° | 0.0° |
| C3 | N | C4 | H6 | 179.7° | 179.8° |
| N | C3 | C2 | H4 | 178.7° | 179.7° |
| N | C4 | C5 | H6 | 180.0° | 179.8° |
| N | C4 | C5 | C1 | 2.3° | 0.2° |
| N | C4 | C5 | C6 | 176.3° | 179.7° |
| C4 | N | C3 | H5 | 177.7° | 179.9° |
| C4 | C5 | C1 | C6 | 178.7° | 179.9° |
| C4 | C5 | C6 | C7 | 104.3° | 95.0° |
| C4 | C5 | C6 | H7 | 15.8° | 24.9° |
| C4 | C5 | C6 | H8 | 135.6° | 145.0° |
| C1 | C5 | C6 | C7 | 77.1° | 85.0° |
| C1 | C5 | C4 | H6 | 177.7° | 180.0° |
| C1 | C5 | C6 | H7 | 162.8° | 155.0° |
| C1 | C5 | C6 | H8 | 43.0° | 34.9° |
| C5 | C1 | C2 | H4 | 178.5° | 180.0° |
| C5 | C6 | C7 | H7 | 120.1° | 120.0° |
| C5 | C6 | C7 | H8 | 120.1° | 119.9° |
| C5 | C6 | C7 | O1 | 9.4° | 0.0° |
| C5 | C6 | C7 | N1 | 163.7° | 180.0° |
| C6 | C5 | C4 | H6 | 3.7° | 0.1° |
| C5 | C6 | H7 | H8 | 119.7° | 120.0° |
| C6 | C7 | O1 | N1 | 172.6° | 180.0° |
| C6 | C7 | N1 | C8 | 2.0° | 0.0° |
| C6 | C7 | N1 | C13 | 166.8° | 179.7° |
| C7 | C6 | H7 | H8 | 119.7° | 120.0° |
| O1 | C7 | N1 | C8 | 171.0° | 180.0° |
| O1 | C7 | N1 | C13 | 6.2° | 0.3° |
| O1 | C7 | C6 | H7 | 110.7° | 120.0° |
| O1 | C7 | C6 | H8 | 129.5° | 120.0° |
| C7 | N1 | C8 | C13 | 164.4° | 179.8° |
| C7 | N1 | C8 | C9 | 150.5° | 126.7° |
| C7 | N1 | C13 | C11 | 147.7° | 126.6° |
| N1 | C7 | C6 | H7 | 76.2° | 60.0° |
| N1 | C7 | C6 | H8 | 43.6° | 60.0° |
| C7 | N1 | C8 | H9 | 30.1° | 6.9° |
| C7 | N1 | C8 | H10 | 89.1° | 113.6° |
| C7 | N1 | C13 | H17 | 27.1° | 113.6° |
| C7 | N1 | C13 | H18 | 91.8° | 6.9° |
| N1 | C8 | C9 | H9 | 120.4° | 119.8° |
| N1 | C8 | C9 | H10 | 120.4° | 119.7° |
| N1 | C8 | C9 | C10 | 49.7° | 54.6° |
| C8 | N1 | C13 | C11 | 46.3° | 53.6° |
| N1 | C8 | H9 | H10 | 118.7° | 120.4° |
| C8 | N1 | C13 | H17 | 166.8° | 66.2° |
| C8 | N1 | C13 | H18 | 74.3° | 173.4° |
| N1 | C8 | C9 | H12 | 70.6° | 65.4° |
| N1 | C8 | C9 | H11 | 170.0° | 174.6° |
| C8 | C9 | C10 | H12 | 120.3° | 120.0° |
| C8 | C9 | C10 | H11 | 120.3° | 120.0° |
| C8 | C9 | C10 | C11 | 56.9° | 61.4° |
| C9 | C8 | N1 | C13 | 45.1° | 53.5° |
| C9 | C8 | H9 | H10 | 118.7° | 120.3° |
| C8 | C9 | C10 | H13 | 177.1° | 58.7° |
| C8 | C9 | C10 | H14 | 63.2° | 178.6° |
| C8 | C9 | H12 | H11 | 119.0° | 120.0° |
| C9 | C10 | C11 | H13 | 120.1° | 120.0° |
| C9 | C10 | C11 | H14 | 120.1° | 120.0° |
| C9 | C10 | C11 | C12 | 177.7° | 178.7° |
| C9 | C10 | C11 | C13 | 57.3° | 61.4° |
| C10 | C9 | C8 | H9 | 170.1° | 174.4° |
| C10 | C9 | C8 | H10 | 70.7° | 65.1° |
| C9 | C10 | H13 | H14 | 119.7° | 120.0° |
| C9 | C10 | C11 | H | 59.8° | 58.5° |
| C10 | C9 | H12 | H11 | 119.1° | 120.1° |
| C10 | C11 | C12 | C13 | 124.4° | 119.8° |
| C10 | C11 | C12 | H | 117.8° | 120.1° |
| C10 | C11 | C12 | N2 | 74.9° | 180.0° |
| C10 | C11 | C12 | O2 | 104.3° | 0.1° |
| C10 | C11 | C13 | H | 117.1° | 119.9° |
| C10 | C11 | C13 | N1 | 51.3° | 54.6° |
| C11 | C10 | H13 | H14 | 119.7° | 119.9° |
| C10 | C11 | C13 | H17 | 171.9° | 65.1° |
| C10 | C11 | C13 | H18 | 69.2° | 174.4° |
| C11 | C10 | C9 | H12 | 63.4° | 58.6° |
| C11 | C10 | C9 | H11 | 177.3° | 178.6° |
| C11 | C12 | N2 | O2 | 179.2° | 179.9° |
| C12 | C11 | C13 | H | 117.8° | 120.1° |
| C12 | C11 | C13 | N1 | 176.4° | 174.6° |
| C12 | C11 | C10 | H13 | 57.6° | 61.2° |
| C12 | C11 | C10 | H14 | 62.2° | 58.7° |
| C12 | C11 | C13 | H17 | 63.1° | 54.8° |
| C12 | C11 | C13 | H18 | 55.9° | 65.6° |
| C11 | C12 | N2 | H16 | 179.2° | 180.0° |
| C11 | C12 | N2 | H15 | 0.9° | 0.1° |
| N2 | C12 | C11 | C13 | 49.6° | 60.2° |
| C12 | N2 | H16 | H15 | 179.9° | 180.0° |
| N2 | C12 | C11 | H | 167.3° | 59.9° |
| O2 | C12 | C11 | C13 | 131.2° | 119.9° |
| O2 | C12 | N2 | H16 | 0.0° | 0.1° |
| O2 | C12 | N2 | H15 | 180.0° | 180.0° |
| O2 | C12 | C11 | H | 13.5° | 120.1° |
| C11 | C13 | N1 | H17 | 120.5° | 119.8° |
| C11 | C13 | N1 | H18 | 120.5° | 119.8° |
| C13 | C11 | C10 | H13 | 177.4° | 58.7° |
| C13 | C11 | C10 | H14 | 62.9° | 178.6° |
| C11 | C13 | H17 | H18 | 118.3° | 120.4° |
| C13 | N1 | C8 | H9 | 165.5° | 173.4° |
| C13 | N1 | C8 | H10 | 75.3° | 66.2° |
| N1 | C13 | H17 | H18 | 118.3° | 120.3° |
| N1 | C13 | C11 | H | 65.8° | 65.3° |
| H9 | C8 | C9 | H12 | 49.8° | 54.4° |
| H9 | C8 | C9 | H11 | 69.5° | 65.6° |
| H10 | C8 | C9 | H12 | 169.0° | 174.9° |
| H10 | C8 | C9 | H11 | 49.6° | 54.9° |
| H13 | C10 | C11 | H | 60.3° | 178.6° |
| H13 | C10 | C9 | H12 | 56.7° | 178.6° |
| H13 | C10 | C9 | H11 | 62.6° | 61.3° |
| H14 | C10 | C11 | H | 180.0° | 61.5° |
| H14 | C10 | C9 | H12 | 176.5° | 61.4° |
| H14 | C10 | C9 | H11 | 57.1° | 58.7° |
| H17 | C13 | C11 | H | 54.8° | 174.9° |
| H18 | C13 | C11 | H | 173.7° | 54.5° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 1.3° | 0.2° |
