D6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| C28 | C29 | doub | 1.37Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | N12 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| C19 | N20 | sing | 1.32Å | 1.33Å | Aromatic |
| C22 | N23 | doub | 1.30Å | 1.31Å | Aromatic |
| C22 | N21 | sing | 1.36Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | N23 | sing | 1.36Å | 1.39Å | Aromatic |
| C25 | N21 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.37Å | |
| C17 | N18 | sing | 1.33Å | 1.33Å | Aromatic |
| C17 | N21 | sing | 1.39Å | 1.43Å | |
| C11 | N12 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | N14 | sing | 1.39Å | 1.38Å | |
| C15 | N20 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | N14 | sing | 1.39Å | 1.38Å | |
| C1 | N2 | sing | 1.47Å | 1.45Å | |
| C3 | N2 | sing | 1.47Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.50Å | |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| C6 | O7 | sing | 1.43Å | 1.43Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C28 | C29 | 121.0° | 120.6° |
| C28 | C27 | C26 | 121.0° | 120.4° |
| C27 | C28 | H28 | 119.5° | 119.7° |
| C28 | C27 | H27 | 119.5° | 119.8° |
| C28 | C29 | C24 | 119.0° | 119.9° |
| C29 | C28 | H28 | 119.5° | 119.7° |
| C28 | C29 | H29 | 120.5° | 120.0° |
| C27 | C26 | C25 | 117.9° | 119.7° |
| C26 | C27 | H27 | 119.5° | 119.8° |
| C27 | C26 | H26 | 121.1° | 120.2° |
| C29 | C24 | C25 | 119.2° | 119.5° |
| C29 | C24 | N23 | 130.5° | 133.5° |
| C24 | C29 | H29 | 120.5° | 120.1° |
| C26 | C25 | C24 | 121.9° | 119.9° |
| C26 | C25 | N21 | 132.8° | 134.1° |
| C25 | C26 | H26 | 121.0° | 120.2° |
| C10 | C9 | C8 | 119.1° | 118.5° |
| C9 | C10 | C11 | 118.7° | 119.1° |
| C10 | C9 | H9 | 120.5° | 120.8° |
| C9 | C10 | H10 | 120.7° | 120.4° |
| C9 | C8 | C13 | 119.0° | 119.2° |
| C9 | C8 | O7 | 119.3° | 120.4° |
| C8 | C9 | H9 | 120.4° | 120.7° |
| C10 | C11 | N12 | 122.5° | 120.8° |
| C10 | C11 | N14 | 118.9° | 119.6° |
| C11 | C10 | H10 | 120.7° | 120.5° |
| C17 | C16 | C15 | 115.1° | 118.3° |
| C16 | C17 | N18 | 123.7° | 119.0° |
| C16 | C17 | N21 | 121.5° | 120.5° |
| C17 | C16 | H16 | 122.4° | 120.9° |
| C16 | C15 | N20 | 122.8° | 118.9° |
| C16 | C15 | N14 | 124.1° | 120.5° |
| C15 | C16 | H16 | 122.4° | 120.8° |
| C8 | C13 | N12 | 122.6° | 120.8° |
| C13 | C8 | O7 | 121.7° | 120.4° |
| C8 | C13 | H13 | 118.7° | 119.6° |
| C13 | N12 | C11 | 118.1° | 121.6° |
| N12 | C13 | H13 | 118.7° | 119.6° |
| N18 | C19 | N20 | 128.4° | 121.9° |
| C19 | N18 | C17 | 114.5° | 120.9° |
| N18 | C19 | H19 | 115.8° | 119.0° |
| C19 | N20 | C15 | 115.3° | 120.9° |
| N20 | C19 | H19 | 115.8° | 119.1° |
| N23 | C22 | N21 | 112.9° | 110.0° |
| C22 | N23 | C24 | 105.3° | 109.8° |
| N23 | C22 | H22 | 123.5° | 125.0° |
| C22 | N21 | C25 | 106.1° | 107.2° |
| C22 | N21 | C17 | 127.0° | 126.4° |
| N21 | C22 | H22 | 123.5° | 125.0° |
| C25 | C24 | N23 | 110.3° | 107.0° |
| C24 | C25 | N21 | 105.3° | 106.0° |
| C25 | N21 | C17 | 126.8° | 126.4° |
| C8 | O7 | C6 | 119.0° | 117.0° |
| N18 | C17 | N21 | 114.5° | 120.5° |
| N12 | C11 | N14 | 118.6° | 119.6° |
| C11 | N14 | C15 | 132.2° | 120.0° |
| C11 | N14 | H14 | 113.9° | 120.0° |
| N20 | C15 | N14 | 113.0° | 120.5° |
| C15 | N14 | H14 | 113.9° | 120.0° |
| C1 | N2 | C3 | 109.7° | 111.0° |
| C1 | N2 | C4 | 110.8° | 111.0° |
| N2 | C1 | H11C | 109.5° | 109.5° |
| N2 | C1 | H12C | 109.5° | 109.5° |
| N2 | C1 | H13C | 109.5° | 109.5° |
| C3 | N2 | C4 | 110.9° | 111.0° |
| N2 | C3 | H31C | 109.5° | 109.5° |
| N2 | C3 | H32C | 109.4° | 109.5° |
| N2 | C3 | H33C | 109.5° | 109.5° |
| C4 | C5 | C6 | 113.6° | 109.5° |
| C5 | C4 | N2 | 113.8° | 109.5° |
| C4 | C5 | H51C | 108.5° | 109.5° |
| C4 | C5 | H52C | 108.4° | 109.4° |
| C5 | C4 | H41C | 108.4° | 109.4° |
| C5 | C4 | H42C | 108.4° | 109.5° |
| C5 | C6 | O7 | 108.2° | 109.4° |
| C6 | C5 | H51C | 108.4° | 109.5° |
| C6 | C5 | H52C | 108.5° | 109.5° |
| C5 | C6 | H61C | 109.8° | 109.5° |
| C5 | C6 | H62C | 109.8° | 109.4° |
| N2 | C4 | H41C | 108.4° | 109.4° |
| N2 | C4 | H42C | 108.4° | 109.5° |
| O7 | C6 | H61C | 109.8° | 109.5° |
| O7 | C6 | H62C | 109.8° | 109.4° |
| H11C | C1 | H12C | 109.5° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.4° | 109.4° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.4° | 109.5° |
| H32C | C3 | H33C | 109.5° | 109.4° |
| H51C | C5 | H52C | 109.4° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.4° |
| H61C | C6 | H62C | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C28 | C29 | H28 | 180.0° | 179.6° |
| C28 | C27 | C26 | H27 | 180.0° | 179.8° |
| C27 | C28 | C29 | C24 | 0.7° | 0.1° |
| C28 | C27 | C26 | C25 | 0.5° | 0.1° |
| C27 | C28 | C29 | H29 | 179.3° | 180.0° |
| C28 | C27 | C26 | H26 | 179.5° | 180.0° |
| C29 | C28 | C27 | C26 | 0.6° | 0.1° |
| C28 | C29 | C24 | H29 | 180.0° | 180.0° |
| C28 | C29 | C24 | C25 | 0.8° | 0.0° |
| C28 | C29 | C24 | N23 | 179.8° | 179.9° |
| C29 | C28 | C27 | H27 | 179.4° | 180.0° |
| C27 | C26 | C25 | H26 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 0.6° | 0.1° |
| C27 | C26 | C25 | N21 | 178.4° | 180.0° |
| C26 | C27 | C28 | H28 | 179.4° | 179.8° |
| C29 | C24 | C25 | C26 | 0.7° | 0.0° |
| C29 | C24 | N23 | C22 | 179.5° | 180.0° |
| C29 | C24 | C25 | N23 | 179.5° | 179.9° |
| C29 | C24 | C25 | N21 | 179.1° | 179.9° |
| C24 | C29 | C28 | H28 | 179.3° | 179.7° |
| C26 | C25 | N21 | C22 | 179.8° | 180.0° |
| C26 | C25 | C24 | N21 | 178.4° | 179.9° |
| C26 | C25 | C24 | N23 | 179.8° | 179.9° |
| C26 | C25 | N21 | C17 | 4.5° | 0.1° |
| C25 | C26 | C27 | H27 | 179.5° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.6° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 1.8° | 0.0° |
| C10 | C9 | C8 | O7 | 179.7° | 180.0° |
| C9 | C10 | C11 | N12 | 0.8° | 0.0° |
| C9 | C10 | C11 | N14 | 178.6° | 180.0° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C9 | C8 | C13 | O7 | 178.5° | 180.0° |
| C9 | C8 | C13 | N12 | 2.0° | 0.0° |
| C9 | C8 | O7 | C6 | 172.5° | 180.0° |
| C8 | C9 | C10 | H10 | 179.5° | 180.0° |
| C9 | C8 | C13 | H13 | 178.0° | 180.0° |
| C10 | C11 | N12 | C13 | 0.6° | 0.1° |
| C10 | C11 | N12 | N14 | 179.4° | 180.0° |
| C10 | C11 | N14 | C15 | 176.1° | 174.8° |
| C11 | C10 | C9 | H9 | 179.6° | 179.7° |
| C10 | C11 | N14 | H14 | 3.9° | 5.3° |
| C17 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C17 | N18 | C19 | 3.7° | 0.1° |
| C16 | C17 | N21 | C22 | 157.1° | 0.0° |
| C16 | C17 | N21 | C25 | 28.6° | 180.0° |
| C16 | C17 | N18 | N21 | 174.1° | 179.9° |
| C17 | C16 | C15 | N20 | 3.5° | 0.0° |
| C17 | C16 | C15 | N14 | 178.9° | 180.0° |
| C16 | C15 | N20 | C19 | 0.9° | 0.0° |
| C15 | C16 | C17 | N18 | 5.0° | 0.0° |
| C15 | C16 | C17 | N21 | 178.7° | 180.0° |
| C16 | C15 | N14 | C11 | 15.4° | 174.8° |
| C16 | C15 | N20 | N14 | 177.8° | 180.0° |
| C16 | C15 | N14 | H14 | 164.6° | 5.3° |
| C8 | C13 | N12 | H13 | 180.0° | 180.0° |
| C8 | C13 | N12 | C11 | 0.8° | 0.1° |
| C13 | C8 | O7 | C6 | 9.0° | 0.0° |
| C13 | C8 | C9 | H9 | 178.3° | 179.7° |
| N12 | C13 | C8 | O7 | 179.5° | 180.0° |
| C13 | N12 | C11 | N14 | 178.8° | 180.0° |
| N18 | C19 | N20 | H19 | 180.0° | 180.0° |
| C19 | N18 | C17 | N21 | 177.8° | 180.0° |
| N18 | C19 | N20 | C15 | 0.6° | 0.0° |
| N20 | C19 | N18 | C17 | 0.7° | 0.0° |
| C19 | N20 | C15 | N14 | 178.8° | 180.0° |
| N23 | C22 | N21 | H22 | 180.0° | 179.8° |
| C22 | N23 | C24 | C25 | 0.1° | 0.1° |
| N23 | C22 | N21 | C25 | 2.2° | 0.1° |
| N23 | C22 | N21 | C17 | 177.5° | 180.0° |
| C22 | N21 | C25 | C24 | 2.1° | 0.0° |
| N21 | C22 | N23 | C24 | 1.3° | 0.1° |
| C22 | N21 | C25 | C17 | 175.3° | 179.9° |
| C22 | N21 | C17 | N18 | 17.2° | 180.0° |
| C24 | C25 | N21 | C17 | 177.4° | 180.0° |
| C25 | C24 | C29 | H29 | 179.2° | 180.0° |
| C24 | C25 | C26 | H26 | 179.4° | 180.0° |
| N23 | C24 | C25 | N21 | 1.4° | 0.0° |
| N23 | C24 | C29 | H29 | 0.2° | 0.1° |
| C24 | N23 | C22 | H22 | 178.7° | 179.9° |
| C25 | N21 | C17 | N18 | 157.2° | 0.1° |
| N21 | C25 | C26 | H26 | 1.5° | 0.1° |
| C25 | N21 | C22 | H22 | 177.8° | 179.9° |
| C8 | O7 | C6 | C5 | 161.9° | 180.0° |
| O7 | C8 | C9 | H9 | 0.3° | 0.3° |
| O7 | C8 | C13 | H13 | 0.5° | 0.0° |
| C8 | O7 | C6 | H61C | 42.1° | 60.0° |
| C8 | O7 | C6 | H62C | 78.2° | 60.1° |
| N18 | C17 | C16 | H16 | 175.0° | 179.8° |
| C17 | N18 | C19 | H19 | 179.3° | 180.0° |
| N21 | C17 | C16 | H16 | 1.3° | 0.3° |
| C17 | N21 | C22 | H22 | 2.5° | 0.1° |
| N12 | C11 | N14 | C15 | 4.5° | 5.3° |
| N12 | C11 | C10 | H10 | 179.2° | 180.0° |
| C11 | N12 | C13 | H13 | 179.2° | 180.0° |
| N12 | C11 | N14 | H14 | 175.6° | 174.6° |
| C11 | N14 | C15 | N20 | 166.8° | 5.2° |
| C11 | N14 | C15 | H14 | 180.0° | 179.9° |
| N14 | C11 | C10 | H10 | 1.4° | 0.0° |
| N20 | C15 | C16 | H16 | 176.5° | 179.7° |
| C15 | N20 | C19 | H19 | 179.4° | 180.0° |
| N20 | C15 | N14 | H14 | 13.2° | 174.7° |
| N14 | C15 | C16 | H16 | 1.1° | 0.2° |
| C1 | N2 | C3 | C4 | 122.7° | 123.9° |
| C1 | N2 | C4 | C5 | 93.1° | 66.0° |
| N2 | C1 | H11C | H12C | 120.0° | 120.0° |
| N2 | C1 | H11C | H13C | 120.0° | 120.1° |
| N2 | C1 | H12C | H13C | 120.0° | 120.1° |
| C1 | N2 | C3 | H31C | 180.0° | 63.9° |
| C1 | N2 | C3 | H32C | 60.0° | 176.1° |
| C1 | N2 | C3 | H33C | 60.0° | 56.1° |
| C1 | N2 | C4 | H41C | 146.3° | 54.0° |
| C1 | N2 | C4 | H42C | 27.5° | 173.9° |
| C3 | N2 | C4 | C5 | 144.8° | 170.1° |
| C3 | N2 | C1 | H11C | 180.0° | 60.0° |
| C3 | N2 | C1 | H12C | 60.0° | 180.0° |
| C3 | N2 | C1 | H13C | 60.0° | 60.0° |
| N2 | C3 | H31C | H32C | 120.0° | 120.0° |
| N2 | C3 | H31C | H33C | 120.0° | 120.0° |
| N2 | C3 | H32C | H33C | 120.0° | 120.0° |
| C3 | N2 | C4 | H41C | 24.2° | 70.0° |
| C3 | N2 | C4 | H42C | 94.6° | 50.0° |
| C4 | C5 | C6 | H51C | 120.6° | 120.1° |
| C4 | C5 | C6 | H52C | 120.6° | 119.9° |
| C5 | C4 | N2 | H41C | 120.6° | 120.0° |
| C5 | C4 | N2 | H42C | 120.6° | 120.1° |
| C4 | C5 | C6 | O7 | 37.8° | 180.0° |
| C4 | C5 | H51C | H52C | 118.1° | 120.0° |
| C5 | C4 | H41C | H42C | 118.0° | 120.0° |
| C4 | C5 | C6 | H61C | 82.0° | 60.0° |
| C4 | C5 | C6 | H62C | 157.6° | 60.1° |
| C6 | C5 | C4 | N2 | 128.5° | 180.0° |
| C5 | C6 | O7 | H61C | 119.8° | 120.0° |
| C5 | C6 | O7 | H62C | 119.8° | 119.9° |
| C6 | C5 | H51C | H52C | 118.1° | 120.0° |
| C6 | C5 | C4 | H41C | 7.9° | 60.0° |
| C6 | C5 | C4 | H42C | 110.8° | 59.9° |
| C5 | C6 | H61C | H62C | 120.6° | 120.0° |
| C4 | N2 | C1 | H11C | 57.3° | 176.0° |
| C4 | N2 | C1 | H12C | 177.3° | 56.0° |
| C4 | N2 | C1 | H13C | 62.8° | 64.0° |
| C4 | N2 | C3 | H31C | 57.3° | 60.0° |
| C4 | N2 | C3 | H32C | 62.7° | 60.0° |
| C4 | N2 | C3 | H33C | 177.3° | 179.9° |
| N2 | C4 | C5 | H51C | 7.9° | 60.0° |
| N2 | C4 | C5 | H52C | 110.8° | 60.0° |
| N2 | C4 | H41C | H42C | 118.1° | 120.0° |
| O7 | C6 | C5 | H51C | 158.5° | 60.0° |
| O7 | C6 | C5 | H52C | 82.8° | 60.1° |
| O7 | C6 | H61C | H62C | 120.6° | 120.0° |
| H28 | C28 | C27 | H27 | 0.6° | 0.4° |
| H28 | C28 | C29 | H29 | 0.7° | 0.3° |
| H27 | C27 | C26 | H26 | 0.5° | 0.1° |
| H9 | C9 | C10 | H10 | 0.4° | 0.4° |
| H11C | C1 | H12C | H13C | 120.0° | 119.9° |
| H31C | C3 | H32C | H33C | 120.0° | 120.0° |
| H51C | C5 | C4 | H41C | 112.7° | 60.0° |
| H51C | C5 | C4 | H42C | 128.5° | 180.0° |
| H51C | C5 | C6 | H61C | 38.7° | 180.0° |
| H51C | C5 | C6 | H62C | 81.7° | 59.9° |
| H52C | C5 | C4 | H41C | 128.5° | 180.0° |
| H52C | C5 | C4 | H42C | 9.8° | 60.0° |
| H52C | C5 | C6 | H61C | 157.4° | 59.9° |
| H52C | C5 | C6 | H62C | 37.0° | 180.0° |
