68H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.39Å | 1.48Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | O1 | sing | 1.36Å | 1.36Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | O3 | sing | 1.43Å | 1.44Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C7 | sing | 1.53Å | 1.52Å | |
| C4 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | HA | sing | 1.09Å | 1.10Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| N1 | HB | sing | 1.01Å | 1.00Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C7 | H73C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C6 | H63C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C5 | H53C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C12 | 112.8° | 109.5° |
| C2 | O2 | H2 | 109.5° | 114.0° |
| O2 | C2 | H21C | 108.4° | 109.5° |
| O2 | C2 | H22C | 107.6° | 109.5° |
| C2 | C12 | C11 | 118.3° | 120.0° |
| C2 | C12 | C13 | 123.9° | 120.0° |
| C12 | C2 | H21C | 108.4° | 109.5° |
| C12 | C2 | H22C | 107.7° | 109.5° |
| C11 | C12 | C13 | 117.8° | 119.9° |
| C12 | C11 | O1 | 119.1° | 120.1° |
| C12 | C11 | C10 | 120.1° | 119.9° |
| C12 | C13 | C8 | 120.8° | 120.1° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| O1 | C11 | C10 | 120.8° | 120.0° |
| C11 | O1 | H1 | 109.5° | 113.9° |
| C11 | C10 | C9 | 119.8° | 119.9° |
| C11 | C10 | H10 | 120.1° | 120.1° |
| C10 | C9 | C8 | 121.2° | 120.1° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C10 | C9 | H9 | 119.4° | 120.0° |
| C9 | C8 | C13 | 120.3° | 120.1° |
| C9 | C8 | C1 | 119.2° | 119.9° |
| C8 | C9 | H9 | 119.4° | 120.0° |
| C13 | C8 | C1 | 120.5° | 120.0° |
| C8 | C13 | H13 | 119.6° | 119.9° |
| C8 | C1 | O3 | 112.1° | 109.5° |
| C8 | C1 | C3 | 110.3° | 109.5° |
| C8 | C1 | HA | 107.3° | 109.4° |
| O3 | C1 | C3 | 110.2° | 109.5° |
| O3 | C1 | HA | 107.5° | 109.5° |
| C1 | O3 | H3 | 109.5° | 114.0° |
| C1 | C3 | N1 | 112.6° | 109.5° |
| C3 | C1 | HA | 109.3° | 109.5° |
| C1 | C3 | H31C | 108.4° | 109.5° |
| C1 | C3 | H32C | 107.8° | 109.5° |
| C3 | N1 | C4 | 121.2° | 111.0° |
| N1 | C3 | H31C | 108.5° | 109.5° |
| N1 | C3 | H32C | 107.7° | 109.5° |
| C3 | N1 | HB | 105.7° | 111.0° |
| N1 | C4 | C7 | 109.6° | 109.5° |
| N1 | C4 | C6 | 108.5° | 109.5° |
| N1 | C4 | C5 | 109.0° | 109.5° |
| C4 | N1 | HB | 105.7° | 111.0° |
| C7 | C4 | C6 | 110.4° | 109.5° |
| C7 | C4 | C5 | 107.5° | 109.5° |
| C4 | C7 | H71C | 109.5° | 109.4° |
| C4 | C7 | H72C | 109.4° | 109.5° |
| C4 | C7 | H73C | 109.5° | 109.4° |
| C6 | C4 | C5 | 111.8° | 109.5° |
| C4 | C6 | H61C | 109.5° | 109.5° |
| C4 | C6 | H62C | 109.5° | 109.4° |
| C4 | C6 | H63C | 109.5° | 109.4° |
| C4 | C5 | H51C | 109.5° | 109.5° |
| C4 | C5 | H52C | 109.5° | 109.5° |
| C4 | C5 | H53C | 109.5° | 109.4° |
| H21C | C2 | H22C | 112.1° | 109.4° |
| H31C | C3 | H32C | 111.9° | 109.4° |
| H71C | C7 | H72C | 109.4° | 109.5° |
| H71C | C7 | H73C | 109.4° | 109.5° |
| H72C | C7 | H73C | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H61C | C6 | H63C | 109.4° | 109.5° |
| H62C | C6 | H63C | 109.5° | 109.4° |
| H51C | C5 | H52C | 109.4° | 109.5° |
| H51C | C5 | H53C | 109.5° | 109.5° |
| H52C | C5 | H53C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C12 | H21C | 120.0° | 120.0° |
| O2 | C2 | C12 | H22C | 118.6° | 120.0° |
| O2 | C2 | C12 | C11 | 130.9° | 180.0° |
| O2 | C2 | C12 | C13 | 51.1° | 0.3° |
| O2 | C2 | H21C | H22C | 118.6° | 120.0° |
| C2 | C12 | C11 | C13 | 178.2° | 179.7° |
| C2 | C12 | C11 | O1 | 1.0° | 0.0° |
| C2 | C12 | C11 | C10 | 178.7° | 180.0° |
| C2 | C12 | C13 | C8 | 178.7° | 179.7° |
| C12 | C2 | O2 | H2 | 137.9° | 180.0° |
| C12 | C2 | H21C | H22C | 118.7° | 120.0° |
| C2 | C12 | C13 | H13 | 1.3° | 0.1° |
| C12 | C11 | O1 | C10 | 179.6° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C11 | C12 | C13 | C8 | 0.6° | 0.5° |
| C11 | C12 | C2 | H21C | 109.2° | 60.0° |
| C11 | C12 | C2 | H22C | 12.3° | 60.0° |
| C11 | C12 | C13 | H13 | 179.4° | 179.7° |
| C12 | C11 | O1 | H1 | 153.7° | 90.0° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | O1 | 179.2° | 179.7° |
| C13 | C12 | C11 | C10 | 0.5° | 0.3° |
| C12 | C13 | C8 | C9 | 0.2° | 0.5° |
| C12 | C13 | C8 | H13 | 180.0° | 179.8° |
| C12 | C13 | C8 | C1 | 179.9° | 179.7° |
| C13 | C12 | C2 | H21C | 68.9° | 120.3° |
| C13 | C12 | C2 | H22C | 169.6° | 119.7° |
| O1 | C11 | C10 | C9 | 179.7° | 180.0° |
| O1 | C11 | C10 | H10 | 0.3° | 0.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C10 | C11 | O1 | H1 | 26.0° | 90.0° |
| C11 | C10 | C9 | H9 | 179.5° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 0.4° | 0.2° |
| C10 | C9 | C8 | C1 | 179.5° | 180.0° |
| C9 | C8 | C13 | C1 | 179.9° | 179.8° |
| C9 | C8 | C1 | O3 | 8.8° | 35.0° |
| C9 | C8 | C1 | C3 | 114.3° | 85.0° |
| C9 | C8 | C13 | H13 | 179.8° | 179.7° |
| C8 | C9 | C10 | H10 | 179.5° | 180.0° |
| C9 | C8 | C1 | HA | 126.6° | 155.0° |
| C13 | C8 | C1 | O3 | 171.1° | 145.2° |
| C13 | C8 | C1 | C3 | 65.8° | 94.7° |
| C13 | C8 | C9 | H9 | 179.6° | 179.7° |
| C13 | C8 | C1 | HA | 53.3° | 25.2° |
| C8 | C1 | O3 | C3 | 123.2° | 120.0° |
| C8 | C1 | O3 | HA | 117.7° | 120.0° |
| C8 | C1 | C3 | HA | 117.8° | 119.9° |
| C8 | C1 | C3 | N1 | 164.7° | 180.0° |
| C1 | C8 | C13 | H13 | 0.1° | 0.1° |
| C1 | C8 | C9 | H9 | 0.5° | 0.0° |
| C8 | C1 | O3 | H3 | 177.1° | 60.0° |
| C8 | C1 | C3 | H31C | 44.7° | 60.0° |
| C8 | C1 | C3 | H32C | 76.7° | 59.9° |
| O3 | C1 | C3 | HA | 117.9° | 120.0° |
| O3 | C1 | C3 | N1 | 40.4° | 60.0° |
| O3 | C1 | C3 | H31C | 79.6° | 60.0° |
| O3 | C1 | C3 | H32C | 159.1° | 179.9° |
| C1 | C3 | N1 | H31C | 120.0° | 120.0° |
| C1 | C3 | N1 | H32C | 118.7° | 120.0° |
| C1 | C3 | N1 | C4 | 163.2° | 180.0° |
| C3 | C1 | O3 | H3 | 59.7° | 60.0° |
| C1 | C3 | H31C | H32C | 118.7° | 119.9° |
| C1 | C3 | N1 | HB | 43.2° | 56.1° |
| C3 | N1 | C4 | HB | 120.0° | 123.9° |
| C3 | N1 | C4 | C7 | 60.6° | 60.0° |
| C3 | N1 | C4 | C6 | 59.9° | 180.0° |
| C3 | N1 | C4 | C5 | 178.1° | 60.0° |
| N1 | C3 | C1 | HA | 77.5° | 60.1° |
| N1 | C3 | H31C | H32C | 118.7° | 120.1° |
| N1 | C4 | C7 | C6 | 119.4° | 120.0° |
| N1 | C4 | C7 | C5 | 118.3° | 120.0° |
| N1 | C4 | C6 | C5 | 120.2° | 120.0° |
| C4 | N1 | C3 | H31C | 76.8° | 60.0° |
| C4 | N1 | C3 | H32C | 44.6° | 60.0° |
| N1 | C4 | C7 | H71C | 136.2° | 60.0° |
| N1 | C4 | C7 | H72C | 103.8° | 180.0° |
| N1 | C4 | C7 | H73C | 16.2° | 60.0° |
| N1 | C4 | C6 | H61C | 21.5° | 60.0° |
| N1 | C4 | C6 | H62C | 141.5° | 180.0° |
| N1 | C4 | C6 | H63C | 98.5° | 60.0° |
| N1 | C4 | C5 | H51C | 157.0° | 60.0° |
| N1 | C4 | C5 | H52C | 37.0° | 180.0° |
| N1 | C4 | C5 | H53C | 83.1° | 60.0° |
| C7 | C4 | C6 | C5 | 119.7° | 120.0° |
| C7 | C4 | N1 | HB | 179.4° | 63.9° |
| C4 | C7 | H71C | H72C | 120.0° | 120.0° |
| C4 | C7 | H71C | H73C | 120.0° | 119.9° |
| C4 | C7 | H72C | H73C | 120.0° | 120.0° |
| C7 | C4 | C6 | H61C | 141.6° | 180.0° |
| C7 | C4 | C6 | H62C | 98.4° | 59.9° |
| C7 | C4 | C6 | H63C | 21.6° | 60.0° |
| C7 | C4 | C5 | H51C | 84.3° | 60.0° |
| C7 | C4 | C5 | H52C | 155.7° | 60.0° |
| C7 | C4 | C5 | H53C | 35.7° | 180.0° |
| C6 | C4 | N1 | HB | 60.1° | 56.1° |
| C6 | C4 | C7 | H71C | 16.8° | 60.0° |
| C6 | C4 | C7 | H72C | 136.8° | 60.0° |
| C6 | C4 | C7 | H73C | 103.2° | 180.0° |
| C4 | C6 | H61C | H62C | 120.0° | 120.0° |
| C4 | C6 | H61C | H63C | 120.0° | 120.0° |
| C4 | C6 | H62C | H63C | 120.0° | 119.9° |
| C6 | C4 | C5 | H51C | 37.0° | 180.0° |
| C6 | C4 | C5 | H52C | 83.0° | 60.0° |
| C6 | C4 | C5 | H53C | 157.0° | 60.0° |
| C5 | C4 | N1 | HB | 61.9° | 176.1° |
| C5 | C4 | C7 | H71C | 105.5° | 180.0° |
| C5 | C4 | C7 | H72C | 14.5° | 60.0° |
| C5 | C4 | C7 | H73C | 134.6° | 60.0° |
| C5 | C4 | C6 | H61C | 98.7° | 60.0° |
| C5 | C4 | C6 | H62C | 21.3° | 60.1° |
| C5 | C4 | C6 | H63C | 141.3° | 180.0° |
| C4 | C5 | H51C | H52C | 120.0° | 120.0° |
| C4 | C5 | H51C | H53C | 120.0° | 120.0° |
| C4 | C5 | H52C | H53C | 120.0° | 120.0° |
| H2 | O2 | C2 | H21C | 17.9° | 60.0° |
| H2 | O2 | C2 | H22C | 103.5° | 60.0° |
| H10 | C10 | C9 | H9 | 0.5° | 0.1° |
| HA | C1 | O3 | H3 | 59.4° | 180.0° |
| HA | C1 | C3 | H31C | 162.5° | 179.9° |
| HA | C1 | C3 | H32C | 41.2° | 60.0° |
| H31C | C3 | N1 | HB | 163.2° | 176.1° |
| H32C | C3 | N1 | HB | 75.4° | 63.9° |
| H71C | C7 | H72C | H73C | 120.0° | 120.1° |
| H61C | C6 | H62C | H63C | 120.0° | 120.1° |
| H51C | C5 | H52C | H53C | 120.0° | 120.0° |
