A1B1E
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 | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| O1 | C2 | doub | 1.21Å | 1.21Å | |
| C2 | N | sing | 1.35Å | 1.35Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | O2 | doub | 1.21Å | 1.24Å | |
| C8 | C6 | sing | 1.53Å | 1.53Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C9 | C1 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N2 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 113.8° | 113.9° |
| O | C | H3 | 109.5° | 109.4° |
| O | C | H4 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.4° |
| O | C1 | C2 | 114.9° | 109.5° |
| O | C1 | C9 | 103.6° | 109.5° |
| O | C1 | H | 110.9° | 109.5° |
| C1 | C2 | O1 | 119.3° | 120.0° |
| C1 | C2 | N | 120.2° | 120.0° |
| C2 | C1 | C9 | 108.4° | 109.5° |
| C2 | C1 | H | 109.2° | 109.4° |
| O1 | C2 | N | 120.5° | 119.9° |
| C2 | N | C3 | 124.4° | 120.6° |
| C2 | N | C8 | 121.1° | 120.7° |
| N | C3 | C4 | 110.4° | 108.8° |
| C3 | N | C8 | 114.4° | 118.7° |
| N | C3 | H5 | 109.3° | 109.6° |
| N | C3 | H6 | 109.3° | 109.7° |
| C3 | C4 | C5 | 110.5° | 109.3° |
| C3 | C4 | H7 | 109.2° | 109.5° |
| C3 | C4 | H8 | 109.2° | 109.5° |
| C4 | C3 | H5 | 109.2° | 109.6° |
| C4 | C3 | H6 | 109.2° | 109.6° |
| C4 | C5 | C6 | 110.6° | 109.6° |
| C5 | C4 | H7 | 109.2° | 109.5° |
| C5 | C4 | H8 | 109.2° | 109.5° |
| C4 | C5 | H9 | 109.2° | 109.5° |
| C4 | C5 | H10 | 109.2° | 109.4° |
| C5 | C6 | C7 | 112.2° | 109.5° |
| C5 | C6 | C8 | 108.3° | 109.3° |
| C6 | C5 | H9 | 109.2° | 109.5° |
| C6 | C5 | H10 | 109.2° | 109.4° |
| C5 | C6 | H1 | 107.4° | 109.5° |
| C6 | C7 | N1 | 116.5° | 120.0° |
| C6 | C7 | O2 | 120.8° | 120.0° |
| C7 | C6 | C8 | 113.4° | 109.5° |
| C7 | C6 | H1 | 107.7° | 109.5° |
| N1 | C7 | O2 | 122.8° | 120.0° |
| C7 | N1 | H12 | 120.0° | 120.0° |
| C7 | N1 | H11 | 120.0° | 120.0° |
| C6 | C8 | N | 110.3° | 108.8° |
| C8 | C6 | H1 | 107.6° | 109.5° |
| C6 | C8 | H13 | 109.2° | 109.6° |
| C6 | C8 | H14 | 109.3° | 109.5° |
| N | C8 | H13 | 109.3° | 109.6° |
| N | C8 | H14 | 109.3° | 109.7° |
| C1 | C9 | C10 | 121.5° | 120.5° |
| C1 | C9 | C13 | 121.7° | 120.4° |
| C9 | C1 | H | 109.6° | 109.5° |
| C9 | C10 | C11 | 120.1° | 118.4° |
| C10 | C9 | C13 | 116.7° | 119.2° |
| C9 | C10 | H15 | 120.0° | 120.8° |
| C10 | C11 | C12 | 118.4° | 119.2° |
| C11 | C10 | H15 | 120.0° | 120.8° |
| C10 | C11 | H16 | 120.8° | 120.3° |
| C11 | C12 | N2 | 123.3° | 120.8° |
| C11 | C12 | H17 | 118.4° | 119.6° |
| C12 | C11 | H16 | 120.8° | 120.5° |
| C12 | N2 | C13 | 117.1° | 121.7° |
| N2 | C12 | H17 | 118.3° | 119.6° |
| N2 | C13 | C9 | 124.4° | 120.7° |
| N2 | C13 | H18 | 117.8° | 119.6° |
| C9 | C13 | H18 | 117.8° | 119.7° |
| H12 | N1 | H11 | 120.0° | 120.0° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.6° |
| H5 | C3 | H6 | 109.4° | 109.6° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H4 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 87.7° | 150.0° |
| C | O | C1 | C9 | 154.3° | 90.1° |
| C | O | C1 | H | 36.8° | 30.0° |
| O | C | H3 | H4 | 120.0° | 120.1° |
| O | C | H3 | H2 | 120.0° | 119.9° |
| O | C | H4 | H2 | 120.0° | 120.0° |
| O | C1 | C2 | C9 | 115.2° | 120.0° |
| O | C1 | C2 | H | 125.4° | 120.0° |
| O | C1 | C2 | O1 | 47.6° | 19.5° |
| O | C1 | C2 | N | 134.7° | 160.5° |
| O | C1 | C9 | H | 118.4° | 120.0° |
| O | C1 | C9 | C10 | 168.8° | 134.9° |
| O | C1 | C9 | C13 | 8.1° | 45.1° |
| C1 | O | C | H3 | 180.0° | 180.0° |
| C1 | O | C | H4 | 60.0° | 59.9° |
| C1 | O | C | H2 | 60.0° | 60.1° |
| C1 | C2 | O1 | N | 177.7° | 180.0° |
| C1 | C2 | N | C3 | 9.7° | 4.5° |
| C1 | C2 | N | C8 | 170.0° | 175.5° |
| C2 | C1 | C9 | H | 119.1° | 120.0° |
| C2 | C1 | C9 | C10 | 46.4° | 105.1° |
| C2 | C1 | C9 | C13 | 130.5° | 74.9° |
| O1 | C2 | N | C3 | 168.0° | 175.4° |
| O1 | C2 | N | C8 | 12.3° | 4.6° |
| O1 | C2 | C1 | C9 | 67.7° | 100.5° |
| O1 | C2 | C1 | H | 173.0° | 139.5° |
| C2 | N | C3 | C8 | 179.7° | 180.0° |
| C2 | N | C3 | C4 | 123.3° | 126.4° |
| C2 | N | C8 | C6 | 120.8° | 126.4° |
| N | C2 | C1 | C9 | 110.1° | 79.5° |
| C2 | N | C8 | H13 | 119.1° | 113.8° |
| C2 | N | C8 | H14 | 0.7° | 6.6° |
| C2 | N | C3 | H5 | 116.6° | 6.6° |
| C2 | N | C3 | H6 | 3.1° | 113.8° |
| N | C2 | C1 | H | 9.3° | 40.5° |
| N | C3 | C4 | H5 | 120.1° | 119.8° |
| N | C3 | C4 | H6 | 120.2° | 119.9° |
| N | C3 | C4 | C5 | 53.9° | 54.6° |
| C3 | N | C8 | C6 | 58.9° | 53.6° |
| N | C3 | C4 | H7 | 174.1° | 65.3° |
| N | C3 | C4 | H8 | 66.3° | 174.6° |
| C3 | N | C8 | H13 | 61.2° | 66.2° |
| C3 | N | C8 | H14 | 179.1° | 173.4° |
| N | C3 | H5 | H6 | 119.6° | 120.4° |
| C3 | C4 | C5 | H7 | 120.2° | 119.9° |
| C3 | C4 | C5 | H8 | 120.2° | 120.0° |
| C3 | C4 | C5 | C6 | 56.2° | 61.4° |
| C4 | C3 | N | C8 | 56.5° | 53.6° |
| C3 | C4 | H7 | H8 | 119.5° | 120.1° |
| C3 | C4 | C5 | H9 | 64.0° | 58.7° |
| C3 | C4 | C5 | H10 | 176.4° | 178.6° |
| C4 | C3 | H5 | H6 | 119.6° | 120.3° |
| C4 | C5 | C6 | H9 | 120.2° | 120.1° |
| C4 | C5 | C6 | H10 | 120.2° | 120.0° |
| C4 | C5 | C6 | C7 | 176.7° | 178.7° |
| C4 | C5 | C6 | C8 | 57.4° | 61.4° |
| C5 | C4 | H7 | H8 | 119.5° | 120.1° |
| C4 | C5 | H9 | H10 | 119.5° | 119.9° |
| C4 | C5 | C6 | H1 | 58.5° | 58.6° |
| C5 | C4 | C3 | H5 | 66.2° | 174.4° |
| C5 | C4 | C3 | H6 | 174.1° | 65.3° |
| C5 | C6 | C7 | C8 | 123.1° | 119.8° |
| C5 | C6 | C7 | H1 | 118.0° | 120.1° |
| C5 | C6 | C7 | N1 | 102.3° | 60.0° |
| C5 | C6 | C7 | O2 | 76.5° | 120.0° |
| C5 | C6 | C8 | H1 | 115.7° | 120.0° |
| C5 | C6 | C8 | N | 57.5° | 54.7° |
| C6 | C5 | C4 | H7 | 176.4° | 58.5° |
| C6 | C5 | C4 | H8 | 64.0° | 178.6° |
| C6 | C5 | H9 | H10 | 119.5° | 119.9° |
| C5 | C6 | C8 | H13 | 62.7° | 65.2° |
| C5 | C6 | C8 | H14 | 177.6° | 174.5° |
| C6 | C7 | N1 | O2 | 178.8° | 180.0° |
| C7 | C6 | C8 | H1 | 119.0° | 120.1° |
| C7 | C6 | C8 | N | 177.3° | 174.6° |
| C6 | C7 | N1 | H12 | 178.8° | 0.1° |
| C6 | C7 | N1 | H11 | 1.1° | 179.7° |
| C7 | C6 | C5 | H9 | 63.1° | 61.3° |
| C7 | C6 | C5 | H10 | 56.5° | 58.7° |
| C7 | C6 | C8 | H13 | 62.6° | 54.7° |
| C7 | C6 | C8 | H14 | 57.2° | 65.5° |
| N1 | C7 | C6 | C8 | 134.6° | 179.8° |
| C7 | N1 | H12 | H11 | 180.0° | 179.8° |
| N1 | C7 | C6 | H1 | 15.7° | 60.1° |
| O2 | C7 | C6 | C8 | 46.5° | 0.2° |
| O2 | C7 | N1 | H12 | 0.0° | 180.0° |
| O2 | C7 | N1 | H11 | 180.0° | 0.2° |
| O2 | C7 | C6 | H1 | 165.5° | 119.9° |
| C6 | C8 | N | H13 | 120.1° | 119.8° |
| C6 | C8 | N | H14 | 120.1° | 119.8° |
| C8 | C6 | C5 | H9 | 62.8° | 58.7° |
| C8 | C6 | C5 | H10 | 177.5° | 178.6° |
| C6 | C8 | H13 | H14 | 119.6° | 120.2° |
| N | C8 | C6 | H1 | 58.3° | 65.3° |
| N | C8 | H13 | H14 | 119.6° | 120.4° |
| C8 | N | C3 | H5 | 63.7° | 173.4° |
| C8 | N | C3 | H6 | 176.6° | 66.2° |
| C1 | C9 | C10 | C13 | 177.0° | 180.0° |
| C1 | C9 | C10 | C11 | 175.9° | 180.0° |
| C1 | C9 | C13 | N2 | 176.0° | 180.0° |
| C1 | C9 | C10 | H15 | 4.1° | 0.2° |
| C1 | C9 | C13 | H18 | 4.0° | 0.0° |
| C9 | C10 | C11 | H15 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.3° | 0.2° |
| C10 | C9 | C13 | N2 | 1.0° | 0.0° |
| C10 | C9 | C13 | H18 | 179.0° | 180.0° |
| C10 | C9 | C1 | H | 72.8° | 14.8° |
| C9 | C10 | C11 | H16 | 179.8° | 179.7° |
| C10 | C11 | C12 | H16 | 180.0° | 179.9° |
| C10 | C11 | C12 | N2 | 0.8° | 0.5° |
| C11 | C10 | C9 | C13 | 1.1° | 0.0° |
| C10 | C11 | C12 | H17 | 179.2° | 180.0° |
| C11 | C12 | N2 | H17 | 180.0° | 179.5° |
| C11 | C12 | N2 | C13 | 0.9° | 0.5° |
| C12 | C11 | C10 | H15 | 179.7° | 180.0° |
| C12 | N2 | C13 | C9 | 0.0° | 0.3° |
| C12 | N2 | C13 | H18 | 180.0° | 179.7° |
| N2 | C12 | C11 | H16 | 179.2° | 179.4° |
| N2 | C13 | C9 | H18 | 180.0° | 180.0° |
| C13 | N2 | C12 | H17 | 179.1° | 180.0° |
| C13 | C9 | C10 | H15 | 178.9° | 179.7° |
| C13 | C9 | C1 | H | 110.4° | 165.1° |
| H7 | C4 | C5 | H9 | 56.2° | 178.6° |
| H7 | C4 | C5 | H10 | 63.5° | 61.5° |
| H7 | C4 | C3 | H5 | 53.9° | 54.5° |
| H7 | C4 | C3 | H6 | 65.8° | 174.8° |
| H8 | C4 | C5 | H9 | 175.9° | 61.3° |
| H8 | C4 | C5 | H10 | 56.2° | 58.6° |
| H8 | C4 | C3 | H5 | 173.6° | 65.7° |
| H8 | C4 | C3 | H6 | 53.9° | 54.7° |
| H9 | C5 | C6 | H1 | 178.7° | 178.6° |
| H10 | C5 | C6 | H1 | 61.7° | 61.4° |
| H1 | C6 | C8 | H13 | 178.4° | 174.8° |
| H1 | C6 | C8 | H14 | 61.9° | 54.6° |
| H15 | C10 | C11 | H16 | 0.2° | 0.0° |
| H3 | C | H4 | H2 | 120.0° | 120.0° |
| H17 | C12 | C11 | H16 | 0.8° | 0.0° |
