A1B1C
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 | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | 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 | |
| C8 | O1 | sing | 1.43Å | 1.42Å | |
| C7 | C9 | sing | 1.51Å | 1.54Å | |
| O2 | C9 | doub | 1.21Å | 1.21Å | |
| C9 | N | sing | 1.35Å | 1.35Å | |
| N | C10 | sing | 1.47Å | 1.48Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| N1 | C14 | sing | 1.35Å | 1.32Å | |
| C14 | O3 | doub | 1.21Å | 1.24Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| N | C15 | sing | 1.47Å | 1.47Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N1 | H18 | 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 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | 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 | 117.8° | 117.0° |
| O | C | H3 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H4 | 109.5° | 109.5° |
| O | C1 | C2 | 124.4° | 120.0° |
| O | C1 | C6 | 115.3° | 120.1° |
| C1 | C2 | C3 | 120.0° | 119.9° |
| C2 | C1 | C6 | 120.3° | 119.9° |
| C1 | C2 | H5 | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.1° | 120.1° |
| C2 | C3 | H6 | 119.9° | 119.9° |
| C3 | C2 | H5 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.1° |
| C3 | C4 | H7 | 120.1° | 119.9° |
| C4 | C3 | H6 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.5° | 120.1° |
| C5 | C4 | H7 | 120.1° | 120.0° |
| C4 | C5 | H8 | 119.3° | 120.0° |
| C5 | C6 | C1 | 118.2° | 119.9° |
| C5 | C6 | C7 | 120.0° | 120.0° |
| C6 | C5 | H8 | 119.3° | 120.0° |
| C1 | C6 | C7 | 121.4° | 120.0° |
| C6 | C7 | O1 | 111.0° | 109.5° |
| C6 | C7 | C9 | 113.5° | 109.5° |
| C6 | C7 | H | 106.1° | 109.5° |
| C7 | O1 | C8 | 113.5° | 114.0° |
| O1 | C7 | C9 | 112.8° | 109.5° |
| O1 | C7 | H | 107.1° | 109.5° |
| O1 | C8 | H11 | 109.5° | 109.5° |
| O1 | C8 | H9 | 109.5° | 109.4° |
| O1 | C8 | H10 | 109.4° | 109.5° |
| C7 | C9 | O2 | 120.5° | 120.0° |
| C7 | C9 | N | 117.6° | 120.0° |
| C9 | C7 | H | 105.8° | 109.4° |
| O2 | C9 | N | 121.4° | 120.0° |
| C9 | N | C10 | 123.8° | 120.7° |
| C9 | N | C15 | 120.9° | 120.6° |
| N | C10 | C11 | 111.1° | 108.7° |
| C10 | N | C15 | 115.1° | 118.7° |
| N | C10 | H12 | 109.1° | 109.6° |
| N | C10 | H13 | 109.1° | 109.7° |
| C10 | C11 | C12 | 110.7° | 109.3° |
| C11 | C10 | H12 | 109.1° | 109.6° |
| C11 | C10 | H13 | 109.0° | 109.6° |
| C10 | C11 | H14 | 109.2° | 109.5° |
| C10 | C11 | H15 | 109.2° | 109.5° |
| C11 | C12 | C13 | 109.8° | 109.5° |
| C11 | C12 | H16 | 109.4° | 109.5° |
| C11 | C12 | H17 | 109.4° | 109.4° |
| C12 | C11 | H14 | 109.2° | 109.5° |
| C12 | C11 | H15 | 109.2° | 109.5° |
| C12 | C13 | C14 | 112.2° | 109.5° |
| C12 | C13 | C15 | 109.2° | 109.3° |
| C12 | C13 | H1 | 107.6° | 109.5° |
| C13 | C12 | H16 | 109.4° | 109.5° |
| C13 | C12 | H17 | 109.4° | 109.5° |
| C13 | C14 | N1 | 115.8° | 120.0° |
| C13 | C14 | O3 | 121.0° | 120.0° |
| C14 | C13 | C15 | 111.7° | 109.5° |
| C14 | C13 | H1 | 108.0° | 109.5° |
| N1 | C14 | O3 | 123.2° | 120.0° |
| C14 | N1 | H19 | 120.0° | 120.0° |
| C14 | N1 | H18 | 120.0° | 120.0° |
| C13 | C15 | N | 110.5° | 108.8° |
| C15 | C13 | H1 | 107.9° | 109.6° |
| C13 | C15 | H20 | 109.2° | 109.7° |
| C13 | C15 | H21 | 109.2° | 109.5° |
| N | C15 | H20 | 109.2° | 109.6° |
| N | C15 | H21 | 109.2° | 109.7° |
| H19 | N1 | H18 | 120.0° | 120.0° |
| H11 | C8 | H9 | 109.5° | 109.5° |
| H11 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.6° |
| H20 | C15 | H21 | 109.5° | 109.6° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H2 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 1.5° | 5.2° |
| C | O | C1 | C6 | 177.4° | 175.0° |
| O | C | H3 | H2 | 120.0° | 119.9° |
| O | C | H3 | H4 | 120.0° | 120.0° |
| O | C | H2 | H4 | 120.0° | 120.0° |
| O | C1 | C2 | C6 | 178.9° | 179.8° |
| O | C1 | C2 | C3 | 178.7° | 180.0° |
| O | C1 | C6 | C5 | 178.8° | 179.8° |
| O | C1 | C6 | C7 | 5.6° | 0.2° |
| C1 | O | C | H3 | 180.0° | 175.1° |
| C1 | O | C | H2 | 60.0° | 55.1° |
| C1 | O | C | H4 | 60.0° | 64.9° |
| O | C1 | C2 | H5 | 1.3° | 0.2° |
| C1 | C2 | C3 | H5 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | C7 | 173.4° | 179.9° |
| C1 | C2 | C3 | H6 | 179.7° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.7° | 0.6° |
| C3 | C2 | C1 | C6 | 0.2° | 0.2° |
| C2 | C3 | C4 | H7 | 179.2° | 179.7° |
| C3 | C4 | C5 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | H8 | 179.3° | 179.7° |
| C4 | C3 | C2 | H5 | 179.7° | 179.7° |
| C4 | C5 | C6 | H8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 173.0° | 180.0° |
| C5 | C4 | C3 | H6 | 179.2° | 179.9° |
| C5 | C6 | C1 | C7 | 173.2° | 180.0° |
| C5 | C6 | C7 | O1 | 11.7° | 27.0° |
| C5 | C6 | C7 | C9 | 116.6° | 93.0° |
| C6 | C5 | C4 | H7 | 179.2° | 180.0° |
| C5 | C6 | C7 | H | 127.7° | 147.1° |
| C1 | C6 | C7 | O1 | 161.4° | 152.9° |
| C1 | C6 | C7 | C9 | 70.3° | 87.0° |
| C1 | C6 | C5 | H8 | 179.7° | 180.0° |
| C1 | C6 | C7 | H | 45.4° | 32.9° |
| C6 | C1 | C2 | H5 | 179.8° | 180.0° |
| C6 | C7 | O1 | C9 | 128.6° | 120.0° |
| C6 | C7 | O1 | H | 115.4° | 120.0° |
| C6 | C7 | O1 | C8 | 84.5° | 150.0° |
| C6 | C7 | C9 | H | 115.9° | 120.0° |
| C6 | C7 | C9 | O2 | 17.1° | 73.6° |
| C6 | C7 | C9 | N | 170.4° | 106.4° |
| C7 | C6 | C5 | H8 | 7.0° | 0.0° |
| O1 | C7 | C9 | H | 116.8° | 120.0° |
| O1 | C7 | C9 | O2 | 110.2° | 46.5° |
| O1 | C7 | C9 | N | 62.3° | 133.6° |
| C7 | O1 | C8 | H11 | 180.0° | 180.0° |
| C7 | O1 | C8 | H9 | 60.0° | 60.0° |
| C7 | O1 | C8 | H10 | 60.0° | 60.0° |
| C8 | O1 | C7 | C9 | 44.1° | 90.0° |
| C8 | O1 | C7 | H | 160.1° | 30.0° |
| O1 | C8 | H11 | H9 | 120.0° | 120.0° |
| O1 | C8 | H11 | H10 | 120.0° | 120.0° |
| O1 | C8 | H9 | H10 | 120.0° | 120.0° |
| C7 | C9 | O2 | N | 172.2° | 179.9° |
| C7 | C9 | N | C10 | 1.9° | 4.7° |
| C7 | C9 | N | C15 | 172.1° | 175.2° |
| O2 | C9 | N | C10 | 174.2° | 175.2° |
| O2 | C9 | N | C15 | 0.3° | 4.9° |
| O2 | C9 | C7 | H | 133.1° | 166.5° |
| C9 | N | C10 | C15 | 174.2° | 179.9° |
| C9 | N | C10 | C11 | 132.0° | 126.4° |
| C9 | N | C15 | C13 | 129.9° | 126.4° |
| N | C9 | C7 | H | 54.5° | 13.6° |
| C9 | N | C10 | H12 | 107.7° | 6.7° |
| C9 | N | C10 | H13 | 11.8° | 113.7° |
| C9 | N | C15 | H20 | 110.0° | 113.8° |
| C9 | N | C15 | H21 | 9.8° | 6.6° |
| N | C10 | C11 | H12 | 120.3° | 119.7° |
| N | C10 | C11 | H13 | 120.2° | 119.9° |
| N | C10 | C11 | C12 | 53.5° | 54.6° |
| C10 | N | C15 | C13 | 55.7° | 53.7° |
| N | C10 | H12 | H13 | 119.3° | 120.5° |
| C10 | N | C15 | H20 | 64.5° | 66.2° |
| C10 | N | C15 | H21 | 175.8° | 173.5° |
| N | C10 | C11 | H14 | 173.7° | 174.6° |
| N | C10 | C11 | H15 | 66.7° | 65.3° |
| C10 | C11 | C12 | H14 | 120.2° | 120.0° |
| C10 | C11 | C12 | H15 | 120.2° | 120.0° |
| C10 | C11 | C12 | C13 | 56.9° | 61.4° |
| C11 | C10 | N | C15 | 53.8° | 53.6° |
| C11 | C10 | H12 | H13 | 119.2° | 120.3° |
| C10 | C11 | C12 | H16 | 63.1° | 178.6° |
| C10 | C11 | C12 | H17 | 177.0° | 58.6° |
| C10 | C11 | H14 | H15 | 119.4° | 120.1° |
| C11 | C12 | C13 | H16 | 120.0° | 120.0° |
| C11 | C12 | C13 | H17 | 120.0° | 120.0° |
| C11 | C12 | C13 | C14 | 177.3° | 178.7° |
| C11 | C12 | C13 | C15 | 58.3° | 61.4° |
| C12 | C11 | C10 | H12 | 66.8° | 174.4° |
| C12 | C11 | C10 | H13 | 173.7° | 65.3° |
| C11 | C12 | C13 | H1 | 58.6° | 58.7° |
| C11 | C12 | H16 | H17 | 119.8° | 119.9° |
| C12 | C11 | H14 | H15 | 119.4° | 120.1° |
| C12 | C13 | C14 | C15 | 123.0° | 119.8° |
| C12 | C13 | C14 | H1 | 118.4° | 120.1° |
| C12 | C13 | C14 | N1 | 110.2° | 60.1° |
| C12 | C13 | C14 | O3 | 69.9° | 119.9° |
| C12 | C13 | C15 | H1 | 116.7° | 120.0° |
| C12 | C13 | C15 | N | 56.6° | 54.7° |
| C12 | C13 | C15 | H20 | 63.6° | 65.1° |
| C12 | C13 | C15 | H21 | 176.7° | 174.5° |
| C13 | C12 | H16 | H17 | 119.8° | 120.0° |
| C13 | C12 | C11 | H14 | 177.1° | 178.7° |
| C13 | C12 | C11 | H15 | 63.3° | 58.6° |
| C13 | C14 | N1 | O3 | 179.9° | 179.9° |
| C14 | C13 | C15 | H1 | 118.6° | 120.1° |
| C14 | C13 | C15 | N | 178.7° | 174.6° |
| C13 | C14 | N1 | H19 | 180.0° | 0.1° |
| C13 | C14 | N1 | H18 | 0.1° | 179.7° |
| C14 | C13 | C15 | H20 | 61.1° | 54.8° |
| C14 | C13 | C15 | H21 | 58.6° | 65.5° |
| C14 | C13 | C12 | H16 | 62.7° | 58.7° |
| C14 | C13 | C12 | H17 | 57.2° | 61.3° |
| N1 | C14 | C13 | C15 | 126.8° | 179.9° |
| C14 | N1 | H19 | H18 | 180.0° | 179.7° |
| N1 | C14 | C13 | H1 | 8.2° | 60.0° |
| O3 | C14 | C13 | C15 | 53.2° | 0.1° |
| O3 | C14 | N1 | H19 | 0.0° | 180.0° |
| O3 | C14 | N1 | H18 | 180.0° | 0.4° |
| O3 | C14 | C13 | H1 | 171.7° | 120.1° |
| C13 | C15 | N | H20 | 120.1° | 119.9° |
| C13 | C15 | N | H21 | 120.1° | 119.8° |
| C13 | C15 | H20 | H21 | 119.5° | 120.3° |
| C15 | C13 | C12 | H16 | 61.7° | 178.6° |
| C15 | C13 | C12 | H17 | 178.3° | 58.6° |
| C15 | N | C10 | H12 | 66.5° | 173.4° |
| C15 | N | C10 | H13 | 174.0° | 66.2° |
| N | C15 | C13 | H1 | 60.1° | 65.3° |
| N | C15 | H20 | H21 | 119.6° | 120.4° |
| H7 | C4 | C5 | H8 | 0.8° | 0.0° |
| H7 | C4 | C3 | H6 | 0.8° | 0.2° |
| H11 | C8 | H9 | H10 | 120.0° | 120.0° |
| H12 | C10 | C11 | H14 | 53.4° | 65.6° |
| H12 | C10 | C11 | H15 | 173.0° | 54.4° |
| H13 | C10 | C11 | H14 | 66.1° | 54.7° |
| H13 | C10 | C11 | H15 | 53.5° | 174.7° |
| H1 | C13 | C15 | H20 | 179.7° | 174.9° |
| H1 | C13 | C15 | H21 | 60.0° | 54.5° |
| H1 | C13 | C12 | H16 | 178.6° | 61.4° |
| H1 | C13 | C12 | H17 | 61.5° | 178.6° |
| H16 | C12 | C11 | H14 | 57.1° | 58.6° |
| H16 | C12 | C11 | H15 | 176.7° | 61.4° |
| H17 | C12 | C11 | H14 | 62.8° | 61.3° |
| H17 | C12 | C11 | H15 | 56.8° | 178.6° |
| H3 | C | H2 | H4 | 120.0° | 120.0° |
| H6 | C3 | C2 | H5 | 0.3° | 0.2° |
