A1B1M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.36Å | |
| O | C1 | sing | 1.36Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | N | sing | 1.46Å | 1.46Å | |
| N | C9 | sing | 1.46Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| N1 | C11 | sing | 1.35Å | 1.32Å | |
| O2 | C11 | doub | 1.21Å | 1.23Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.50Å | 1.50Å | |
| N | C14 | sing | 1.33Å | 1.33Å | |
| C14 | O3 | doub | 1.21Å | 1.21Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.2° | 117.0° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H4 | 109.4° | 109.5° |
| O | C1 | C2 | 122.7° | 120.1° |
| O | C1 | C6 | 114.8° | 120.0° |
| C1 | C2 | C3 | 119.0° | 119.9° |
| C2 | C1 | C6 | 122.1° | 119.9° |
| C1 | C2 | H5 | 120.5° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.1° |
| C2 | C3 | H6 | 120.0° | 119.9° |
| C3 | C2 | H5 | 120.5° | 120.1° |
| C3 | C4 | C5 | 120.4° | 120.1° |
| C3 | C4 | H7 | 119.8° | 120.0° |
| C4 | C3 | H6 | 120.1° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C5 | C4 | H7 | 119.8° | 119.9° |
| C4 | C5 | H8 | 119.5° | 120.0° |
| C5 | C6 | C1 | 117.5° | 120.0° |
| C5 | C6 | C7 | 121.7° | 120.0° |
| C6 | C5 | H8 | 119.5° | 120.0° |
| C1 | C6 | C7 | 120.7° | 120.0° |
| C6 | C7 | O1 | 110.6° | 109.4° |
| C6 | C7 | C8 | 112.2° | 109.5° |
| C6 | C7 | H | 108.2° | 109.5° |
| O1 | C7 | C8 | 108.2° | 109.5° |
| O1 | C7 | H | 109.4° | 109.4° |
| C7 | O1 | H9 | 109.5° | 114.0° |
| C7 | C8 | N | 119.9° | 109.5° |
| C8 | C7 | H | 108.1° | 109.5° |
| C7 | C8 | H10 | 106.8° | 109.4° |
| C7 | C8 | H11 | 106.8° | 109.4° |
| C8 | N | C9 | 118.0° | 118.0° |
| C8 | N | C14 | 119.1° | 117.9° |
| N | C8 | H10 | 106.8° | 109.5° |
| N | C8 | H11 | 106.8° | 109.5° |
| N | C9 | C10 | 107.5° | 110.5° |
| C9 | N | C14 | 122.3° | 124.1° |
| N | C9 | H13 | 109.9° | 109.3° |
| N | C9 | H12 | 109.9° | 109.1° |
| C9 | C10 | C11 | 111.8° | 109.7° |
| C9 | C10 | C12 | 103.6° | 108.7° |
| C9 | C10 | H1 | 110.0° | 109.6° |
| C10 | C9 | H13 | 110.0° | 109.3° |
| C10 | C9 | H12 | 110.0° | 109.3° |
| C10 | C11 | N1 | 115.7° | 120.0° |
| C10 | C11 | O2 | 121.1° | 120.0° |
| C11 | C10 | C12 | 111.3° | 109.6° |
| C11 | C10 | H1 | 110.0° | 109.6° |
| N1 | C11 | O2 | 123.2° | 120.0° |
| C11 | N1 | H15 | 120.0° | 120.0° |
| C11 | N1 | H14 | 120.0° | 120.0° |
| C10 | C12 | C13 | 110.7° | 108.4° |
| C12 | C10 | H1 | 109.9° | 109.6° |
| C10 | C12 | H17 | 109.2° | 109.7° |
| C10 | C12 | H16 | 109.2° | 109.7° |
| C12 | C13 | C14 | 116.4° | 109.9° |
| C12 | C13 | H19 | 107.7° | 109.4° |
| C12 | C13 | H18 | 107.7° | 109.3° |
| C13 | C12 | H17 | 109.2° | 109.6° |
| C13 | C12 | H16 | 109.2° | 109.7° |
| C13 | C14 | N | 116.4° | 123.5° |
| C13 | C14 | O3 | 121.5° | 118.3° |
| C14 | C13 | H19 | 107.7° | 109.4° |
| C14 | C13 | H18 | 107.7° | 109.4° |
| N | C14 | O3 | 122.0° | 118.2° |
| H15 | N1 | H14 | 120.0° | 120.0° |
| H10 | C8 | H11 | 109.5° | 109.5° |
| H19 | C13 | H18 | 109.5° | 109.4° |
| H17 | C12 | H16 | 109.5° | 109.7° |
| H13 | C9 | H12 | 109.5° | 109.3° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 13.0° | 0.0° |
| C | O | C1 | C6 | 173.8° | 179.8° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| O | C | H2 | H4 | 120.0° | 120.1° |
| O | C | H3 | H4 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 172.8° | 179.8° |
| O | C1 | C2 | C3 | 171.0° | 180.0° |
| O | C1 | C6 | C5 | 172.5° | 179.7° |
| O | C1 | C6 | C7 | 4.8° | 0.2° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H3 | 60.0° | 60.0° |
| C1 | O | C | H4 | 60.0° | 60.0° |
| O | C1 | C2 | H5 | 8.9° | 0.2° |
| C1 | C2 | C3 | H5 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 1.3° | 0.5° |
| C2 | C1 | C6 | C5 | 0.8° | 0.1° |
| C2 | C1 | C6 | C7 | 178.1° | 180.0° |
| C1 | C2 | C3 | H6 | 178.6° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.1° | 0.6° |
| C3 | C2 | C1 | C6 | 1.7° | 0.2° |
| C2 | C3 | C4 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C3 | C4 | C5 | H8 | 179.1° | 179.7° |
| C4 | C3 | C2 | H5 | 178.7° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.1° |
| C4 | C5 | C6 | C7 | 176.7° | 180.0° |
| C5 | C4 | C3 | H6 | 179.9° | 180.0° |
| C5 | C6 | C1 | C7 | 177.3° | 179.9° |
| C5 | C6 | C7 | O1 | 95.3° | 25.1° |
| C5 | C6 | C7 | C8 | 143.7° | 95.0° |
| C6 | C5 | C4 | H7 | 179.1° | 180.0° |
| C5 | C6 | C7 | H | 24.5° | 145.0° |
| C1 | C6 | C7 | O1 | 81.8° | 155.0° |
| C1 | C6 | C7 | C8 | 39.1° | 84.9° |
| C1 | C6 | C5 | H8 | 179.4° | 180.0° |
| C1 | C6 | C7 | H | 158.3° | 35.1° |
| C6 | C1 | C2 | H5 | 178.3° | 180.0° |
| C6 | C7 | O1 | C8 | 123.3° | 120.1° |
| C6 | C7 | O1 | H | 119.1° | 119.9° |
| C6 | C7 | C8 | H | 119.3° | 120.0° |
| C6 | C7 | C8 | N | 148.9° | 175.0° |
| C7 | C6 | C5 | H8 | 3.3° | 0.1° |
| C6 | C7 | C8 | H10 | 27.4° | 55.0° |
| C6 | C7 | C8 | H11 | 89.6° | 65.0° |
| C6 | C7 | O1 | H9 | 180.0° | 60.0° |
| O1 | C7 | C8 | H | 118.4° | 120.0° |
| O1 | C7 | C8 | N | 88.8° | 65.0° |
| O1 | C7 | C8 | H10 | 149.7° | 175.0° |
| O1 | C7 | C8 | H11 | 32.6° | 55.0° |
| C7 | C8 | N | H10 | 121.5° | 120.0° |
| C7 | C8 | N | H11 | 121.4° | 120.0° |
| C7 | C8 | N | C9 | 74.3° | 90.0° |
| C7 | C8 | N | C14 | 114.8° | 90.0° |
| C7 | C8 | H10 | H11 | 115.2° | 120.0° |
| C8 | C7 | O1 | H9 | 56.7° | 60.0° |
| C8 | N | C9 | C14 | 170.6° | 180.0° |
| C8 | N | C9 | C10 | 117.9° | 160.9° |
| C8 | N | C14 | C13 | 143.8° | 177.8° |
| C8 | N | C14 | O3 | 33.4° | 2.3° |
| N | C8 | C7 | H | 29.6° | 55.0° |
| N | C8 | H10 | H11 | 115.3° | 120.0° |
| C8 | N | C9 | H13 | 1.8° | 78.8° |
| C8 | N | C9 | H12 | 122.4° | 40.7° |
| N | C9 | C10 | H13 | 119.7° | 120.3° |
| N | C9 | C10 | H12 | 119.7° | 120.1° |
| N | C9 | C10 | C11 | 173.5° | 170.6° |
| N | C9 | C10 | C12 | 66.6° | 50.8° |
| C9 | N | C14 | C13 | 26.6° | 2.2° |
| C9 | N | C14 | O3 | 156.1° | 177.7° |
| C9 | N | C8 | H10 | 164.2° | 30.0° |
| C9 | N | C8 | H11 | 47.1° | 150.0° |
| N | C9 | C10 | H1 | 50.9° | 69.1° |
| N | C9 | H13 | H12 | 120.9° | 119.4° |
| C9 | C10 | C11 | C12 | 115.3° | 119.3° |
| C9 | C10 | C11 | H1 | 122.5° | 120.4° |
| C9 | C10 | C11 | N1 | 128.5° | 179.3° |
| C9 | C10 | C11 | O2 | 52.2° | 0.7° |
| C9 | C10 | C12 | H1 | 117.5° | 119.8° |
| C9 | C10 | C12 | C13 | 61.8° | 67.5° |
| C10 | C9 | N | C14 | 52.7° | 19.0° |
| C9 | C10 | C12 | H17 | 178.0° | 172.8° |
| C9 | C10 | C12 | H16 | 58.4° | 52.2° |
| C10 | C9 | H13 | H12 | 121.0° | 119.6° |
| C10 | C11 | N1 | O2 | 179.2° | 179.9° |
| C11 | C10 | C12 | H1 | 122.2° | 120.3° |
| C11 | C10 | C12 | C13 | 177.9° | 172.6° |
| C10 | C11 | N1 | H15 | 179.2° | 0.1° |
| C10 | C11 | N1 | H14 | 0.8° | 179.7° |
| C11 | C10 | C12 | H17 | 57.7° | 52.9° |
| C11 | C10 | C12 | H16 | 61.9° | 67.7° |
| C11 | C10 | C9 | H13 | 53.8° | 50.3° |
| C11 | C10 | C9 | H12 | 66.8° | 69.3° |
| N1 | C11 | C10 | C12 | 116.1° | 60.0° |
| C11 | N1 | H15 | H14 | 179.9° | 179.8° |
| N1 | C11 | C10 | H1 | 6.0° | 60.3° |
| O2 | C11 | C10 | C12 | 63.1° | 120.0° |
| O2 | C11 | N1 | H15 | 0.0° | 180.0° |
| O2 | C11 | N1 | H14 | 180.0° | 0.2° |
| O2 | C11 | C10 | H1 | 174.8° | 119.6° |
| C10 | C12 | C13 | H17 | 120.2° | 119.7° |
| C10 | C12 | C13 | H16 | 120.2° | 119.7° |
| C10 | C12 | C13 | C14 | 38.8° | 48.9° |
| C10 | C12 | C13 | H19 | 82.2° | 169.0° |
| C10 | C12 | C13 | H18 | 159.8° | 71.2° |
| C10 | C12 | H17 | H16 | 119.5° | 120.6° |
| C12 | C10 | C9 | H13 | 173.8° | 69.6° |
| C12 | C10 | C9 | H12 | 53.1° | 170.9° |
| C12 | C13 | C14 | H19 | 121.0° | 120.1° |
| C12 | C13 | C14 | H18 | 121.0° | 120.0° |
| C12 | C13 | C14 | N | 18.8° | 17.6° |
| C12 | C13 | C14 | O3 | 163.9° | 162.4° |
| C13 | C12 | C10 | H1 | 55.7° | 52.3° |
| C12 | C13 | H19 | H18 | 116.8° | 119.7° |
| C13 | C12 | H17 | H16 | 119.4° | 120.5° |
| C13 | C14 | N | O3 | 177.3° | 180.0° |
| C14 | C13 | H19 | H18 | 116.9° | 119.8° |
| C14 | C13 | C12 | H17 | 159.0° | 168.6° |
| C14 | C13 | C12 | H16 | 81.4° | 70.8° |
| C14 | N | C8 | H10 | 6.7° | 150.0° |
| C14 | N | C8 | H11 | 123.8° | 30.0° |
| N | C14 | C13 | H19 | 102.2° | 137.7° |
| N | C14 | C13 | H18 | 139.8° | 102.5° |
| C14 | N | C9 | H13 | 172.3° | 101.3° |
| C14 | N | C9 | H12 | 67.1° | 139.3° |
| O3 | C14 | C13 | H19 | 75.1° | 42.3° |
| O3 | C14 | C13 | H18 | 42.9° | 77.6° |
| H7 | C4 | C5 | H8 | 1.0° | 0.0° |
| H7 | C4 | C3 | H6 | 0.1° | 0.2° |
| H | C7 | C8 | H10 | 91.9° | 65.1° |
| H | C7 | C8 | H11 | 151.1° | 175.0° |
| H | C7 | O1 | H9 | 60.9° | 180.0° |
| H1 | C10 | C12 | H17 | 64.5° | 67.4° |
| H1 | C10 | C12 | H16 | 175.9° | 172.0° |
| H1 | C10 | C9 | H13 | 68.8° | 170.6° |
| H1 | C10 | C9 | H12 | 170.6° | 51.1° |
| H19 | C13 | C12 | H17 | 38.0° | 71.3° |
| H19 | C13 | C12 | H16 | 157.6° | 49.3° |
| H18 | C13 | C12 | H17 | 80.0° | 48.5° |
| H18 | C13 | C12 | H16 | 39.6° | 169.1° |
| H2 | C | H3 | H4 | 120.0° | 119.9° |
| H6 | C3 | C2 | H5 | 1.3° | 0.2° |
