6TG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C11 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C10 | sing | 1.51Å | 1.49Å | |
| C7 | O8 | sing | 1.36Å | 1.39Å | |
| O8 | C9 | sing | 1.43Å | 1.44Å | |
| C11 | N12 | sing | 1.47Å | 1.48Å | |
| C11 | N15 | sing | 1.47Å | 1.47Å | |
| C11 | C18 | sing | 1.51Å | 1.52Å | |
| N12 | C13 | doub | 1.29Å | 1.29Å | |
| C13 | C14 | sing | 1.48Å | 1.48Å | |
| C13 | C17 | sing | 1.51Å | 1.50Å | |
| C14 | N15 | doub | 1.30Å | 1.29Å | |
| C14 | N16 | sing | 1.38Å | 1.37Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.48Å | 1.46Å | |
| C24 | C25 | doub | 1.40Å | 1.38Å | Aromatic |
| C24 | C29 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | N26 | sing | 1.32Å | 1.34Å | Aromatic |
| N26 | C27 | doub | 1.32Å | 1.34Å | Aromatic |
| C27 | N28 | sing | 1.32Å | 1.34Å | Aromatic |
| N28 | C29 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| N16 | H162 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 117.4° | 120.0° |
| C1 | C2 | C7 | 123.1° | 120.1° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.4° | 109.4° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C3 | C2 | C7 | 119.5° | 119.9° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C2 | C3 | H3 | 119.4° | 119.9° |
| C2 | C7 | C6 | 120.1° | 119.9° |
| C2 | C7 | O8 | 120.4° | 120.1° |
| C3 | C4 | C5 | 118.3° | 120.1° |
| C3 | C4 | C11 | 121.1° | 119.9° |
| C4 | C3 | H3 | 119.4° | 120.0° |
| C5 | C4 | C11 | 120.6° | 119.9° |
| C4 | C5 | C6 | 121.5° | 120.0° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C4 | C11 | N12 | 112.4° | 110.1° |
| C4 | C11 | N15 | 105.8° | 110.1° |
| C4 | C11 | C18 | 113.1° | 110.1° |
| C5 | C6 | C7 | 119.4° | 120.0° |
| C5 | C6 | C10 | 117.2° | 120.0° |
| C6 | C5 | H5 | 119.3° | 120.0° |
| C7 | C6 | C10 | 123.4° | 120.0° |
| C6 | C7 | O8 | 119.4° | 120.0° |
| C6 | C10 | H101 | 109.5° | 109.5° |
| C6 | C10 | H102 | 109.4° | 109.5° |
| C6 | C10 | H103 | 109.5° | 109.5° |
| C7 | O8 | C9 | 110.9° | 117.0° |
| O8 | C9 | H91C | 109.5° | 109.5° |
| O8 | C9 | H92C | 109.4° | 109.5° |
| O8 | C9 | H93C | 109.4° | 109.5° |
| N12 | C11 | N15 | 107.5° | 106.1° |
| N12 | C11 | C18 | 104.4° | 110.1° |
| C11 | N12 | C13 | 104.6° | 107.4° |
| N15 | C11 | C18 | 113.7° | 110.2° |
| C11 | N15 | C14 | 106.7° | 107.1° |
| C11 | C18 | C19 | 122.8° | 120.0° |
| C11 | C18 | C23 | 119.5° | 119.9° |
| N12 | C13 | C14 | 111.9° | 109.8° |
| N12 | C13 | C17 | 125.9° | 125.1° |
| C14 | C13 | C17 | 122.0° | 125.1° |
| C13 | C14 | N15 | 109.1° | 109.5° |
| C13 | C14 | N16 | 121.4° | 125.3° |
| C13 | C17 | H171 | 109.5° | 109.5° |
| C13 | C17 | H172 | 109.5° | 109.5° |
| C13 | C17 | H173 | 109.5° | 109.5° |
| N15 | C14 | N16 | 129.4° | 125.2° |
| C14 | N16 | H161 | 120.0° | 120.0° |
| C14 | N16 | H162 | 120.0° | 120.0° |
| C19 | C18 | C23 | 117.7° | 120.1° |
| C18 | C19 | C20 | 120.7° | 120.3° |
| C18 | C19 | H19 | 119.6° | 119.8° |
| C18 | C23 | C22 | 122.4° | 119.8° |
| C18 | C23 | H23 | 118.8° | 120.1° |
| C19 | C20 | C21 | 120.3° | 120.1° |
| C20 | C19 | H19 | 119.7° | 119.9° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C20 | C21 | C22 | 120.3° | 119.9° |
| C21 | C20 | H20 | 119.9° | 119.9° |
| C20 | C21 | H21 | 119.9° | 120.1° |
| C21 | C22 | C23 | 118.6° | 119.8° |
| C21 | C22 | C24 | 121.8° | 120.2° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C23 | C22 | C24 | 119.6° | 120.1° |
| C22 | C23 | H23 | 118.8° | 120.0° |
| C22 | C24 | C25 | 122.7° | 120.9° |
| C22 | C24 | C29 | 122.6° | 121.0° |
| C25 | C24 | C29 | 114.6° | 118.1° |
| C24 | C25 | N26 | 124.1° | 118.9° |
| C24 | C25 | H25 | 117.9° | 120.5° |
| C24 | C29 | N28 | 124.6° | 119.0° |
| C24 | C29 | H29 | 117.7° | 120.5° |
| C25 | N26 | C27 | 114.9° | 120.9° |
| N26 | C25 | H25 | 117.9° | 120.5° |
| N26 | C27 | N28 | 127.6° | 122.1° |
| N26 | C27 | H27 | 116.2° | 118.9° |
| C27 | N28 | C29 | 114.1° | 120.9° |
| N28 | C27 | H27 | 116.2° | 119.0° |
| N28 | C29 | H29 | 117.7° | 120.5° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.4° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.4° |
| H91C | C9 | H93C | 109.5° | 109.5° |
| H92C | C9 | H93C | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H161 | N16 | H162 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.6° | 179.7° |
| C1 | C2 | C3 | C4 | 177.8° | 179.9° |
| C1 | C2 | C7 | C6 | 177.5° | 179.7° |
| C1 | C2 | C7 | O8 | 0.3° | 0.1° |
| C2 | C1 | H11C | H12C | 120.0° | 119.9° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 119.9° | 120.0° |
| C1 | C2 | C3 | H3 | 2.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | C11 | 178.7° | 180.0° |
| C3 | C2 | C7 | C6 | 2.0° | 0.6° |
| C3 | C2 | C7 | O8 | 179.2° | 179.7° |
| C3 | C2 | C1 | H11C | 90.2° | 90.0° |
| C3 | C2 | C1 | H12C | 149.8° | 150.0° |
| C3 | C2 | C1 | H13C | 29.8° | 30.0° |
| C7 | C2 | C3 | C4 | 1.7° | 0.3° |
| C2 | C7 | C6 | C5 | 1.3° | 0.6° |
| C2 | C7 | C6 | O8 | 177.2° | 179.7° |
| C2 | C7 | C6 | C10 | 179.1° | 179.7° |
| C2 | C7 | O8 | C9 | 85.7° | 89.9° |
| C7 | C2 | C1 | H11C | 90.2° | 90.3° |
| C7 | C2 | C1 | H12C | 29.8° | 29.7° |
| C7 | C2 | C1 | H13C | 149.7° | 149.7° |
| C7 | C2 | C3 | H3 | 178.3° | 179.7° |
| C3 | C4 | C5 | C11 | 179.4° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C11 | N12 | 174.9° | 30.7° |
| C3 | C4 | C11 | N15 | 57.8° | 147.4° |
| C3 | C4 | C11 | C18 | 67.2° | 90.9° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.3° |
| C4 | C5 | C6 | C10 | 179.9° | 180.0° |
| C5 | C4 | C11 | N12 | 5.7° | 149.3° |
| C5 | C4 | C11 | N15 | 122.8° | 32.6° |
| C5 | C4 | C11 | C18 | 112.2° | 89.1° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C11 | C4 | C5 | C6 | 179.5° | 179.9° |
| C4 | C11 | N12 | N15 | 116.0° | 119.2° |
| C4 | C11 | N12 | C18 | 122.9° | 121.6° |
| C4 | C11 | N15 | C18 | 124.7° | 121.7° |
| C4 | C11 | N12 | C13 | 113.2° | 119.2° |
| C4 | C11 | N15 | C14 | 116.5° | 119.1° |
| C4 | C11 | C18 | C19 | 15.9° | 90.0° |
| C4 | C11 | C18 | C23 | 167.5° | 90.2° |
| C11 | C4 | C3 | H3 | 1.2° | 0.0° |
| C11 | C4 | C5 | H5 | 0.5° | 0.1° |
| C5 | C6 | C7 | C10 | 179.6° | 179.7° |
| C5 | C6 | C7 | O8 | 178.6° | 179.7° |
| C5 | C6 | C10 | H101 | 90.2° | 90.0° |
| C5 | C6 | C10 | H102 | 149.8° | 150.0° |
| C5 | C6 | C10 | H103 | 29.8° | 30.0° |
| C6 | C7 | O8 | C9 | 97.1° | 89.8° |
| C7 | C6 | C5 | H5 | 179.7° | 179.7° |
| C7 | C6 | C10 | H101 | 90.3° | 89.7° |
| C7 | C6 | C10 | H102 | 29.8° | 30.3° |
| C7 | C6 | C10 | H103 | 149.8° | 150.3° |
| C10 | C6 | C7 | O8 | 1.9° | 0.0° |
| C10 | C6 | C5 | H5 | 0.1° | 0.0° |
| C6 | C10 | H101 | H102 | 120.0° | 120.0° |
| C6 | C10 | H101 | H103 | 120.0° | 120.1° |
| C6 | C10 | H102 | H103 | 120.0° | 120.0° |
| C7 | O8 | C9 | H91C | 180.0° | 59.9° |
| C7 | O8 | C9 | H92C | 60.0° | 60.0° |
| C7 | O8 | C9 | H93C | 60.0° | 180.0° |
| O8 | C9 | H91C | H92C | 120.0° | 120.0° |
| O8 | C9 | H91C | H93C | 120.0° | 120.1° |
| O8 | C9 | H92C | H93C | 120.0° | 120.0° |
| N12 | C11 | N15 | C18 | 115.0° | 119.2° |
| C11 | N12 | C13 | C14 | 1.1° | 0.0° |
| C11 | N12 | C13 | C17 | 175.8° | 180.0° |
| N12 | C11 | N15 | C14 | 3.8° | 0.0° |
| N12 | C11 | C18 | C19 | 106.5° | 31.6° |
| N12 | C11 | C18 | C23 | 70.0° | 148.2° |
| N15 | C11 | N12 | C13 | 2.9° | 0.0° |
| C11 | N15 | C14 | C13 | 3.1° | 0.0° |
| C11 | N15 | C14 | N16 | 179.5° | 180.0° |
| N15 | C11 | C18 | C19 | 136.6° | 148.4° |
| N15 | C11 | C18 | C23 | 46.8° | 31.4° |
| C18 | C11 | N12 | C13 | 123.9° | 119.2° |
| C18 | C11 | N15 | C14 | 118.8° | 119.2° |
| C11 | C18 | C19 | C23 | 176.6° | 179.8° |
| C11 | C18 | C19 | C20 | 178.9° | 180.0° |
| C11 | C18 | C23 | C22 | 178.3° | 179.8° |
| C11 | C18 | C19 | H19 | 1.1° | 0.0° |
| C11 | C18 | C23 | H23 | 1.8° | 0.1° |
| N12 | C13 | C14 | C17 | 174.9° | 180.0° |
| N12 | C13 | C14 | N15 | 1.4° | 0.0° |
| N12 | C13 | C14 | N16 | 179.0° | 179.9° |
| N12 | C13 | C17 | H171 | 0.0° | 90.0° |
| N12 | C13 | C17 | H172 | 120.0° | 150.0° |
| N12 | C13 | C17 | H173 | 120.0° | 30.0° |
| C13 | C14 | N15 | N16 | 177.3° | 179.9° |
| C14 | C13 | C17 | H171 | 174.2° | 90.0° |
| C14 | C13 | C17 | H172 | 65.8° | 30.0° |
| C14 | C13 | C17 | H173 | 54.2° | 150.0° |
| C13 | C14 | N16 | H161 | 177.0° | 0.0° |
| C13 | C14 | N16 | H162 | 2.9° | 180.0° |
| C17 | C13 | C14 | N15 | 173.6° | 180.0° |
| C17 | C13 | C14 | N16 | 4.0° | 0.1° |
| C13 | C17 | H171 | H172 | 120.0° | 120.0° |
| C13 | C17 | H171 | H173 | 120.0° | 120.0° |
| C13 | C17 | H172 | H173 | 120.0° | 120.0° |
| N15 | C14 | N16 | H161 | 0.0° | 179.9° |
| N15 | C14 | N16 | H162 | 180.0° | 0.1° |
| C14 | N16 | H161 | H162 | 180.0° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.4° | 0.0° |
| C19 | C18 | C23 | C22 | 1.5° | 0.4° |
| C19 | C18 | C23 | H23 | 178.5° | 179.7° |
| C18 | C19 | C20 | H20 | 178.6° | 180.0° |
| C23 | C18 | C19 | C20 | 2.3° | 0.2° |
| C18 | C23 | C22 | C21 | 0.2° | 0.4° |
| C18 | C23 | C22 | H23 | 180.0° | 179.8° |
| C18 | C23 | C22 | C24 | 178.2° | 179.7° |
| C23 | C18 | C19 | H19 | 177.7° | 179.8° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| C19 | C20 | C21 | H21 | 179.6° | 179.9° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.2° | 0.2° |
| C20 | C21 | C22 | C24 | 177.2° | 180.0° |
| C21 | C20 | C19 | H19 | 178.6° | 180.0° |
| C21 | C22 | C23 | C24 | 178.4° | 179.8° |
| C21 | C22 | C24 | C25 | 138.9° | 0.0° |
| C21 | C22 | C24 | C29 | 45.1° | 179.8° |
| C21 | C22 | C23 | H23 | 179.8° | 179.7° |
| C22 | C21 | C20 | H20 | 179.6° | 180.0° |
| C23 | C22 | C24 | C25 | 42.7° | 179.8° |
| C23 | C22 | C24 | C29 | 133.3° | 0.1° |
| C23 | C22 | C21 | H21 | 178.9° | 179.8° |
| C22 | C24 | C25 | C29 | 176.3° | 179.8° |
| C22 | C24 | C25 | N26 | 173.9° | 180.0° |
| C22 | C24 | C29 | N28 | 175.9° | 179.7° |
| C24 | C22 | C23 | H23 | 1.8° | 0.1° |
| C24 | C22 | C21 | H21 | 2.8° | 0.0° |
| C22 | C24 | C25 | H25 | 6.1° | 0.0° |
| C22 | C24 | C29 | H29 | 4.1° | 0.0° |
| C24 | C25 | N26 | H25 | 180.0° | 180.0° |
| C24 | C25 | N26 | C27 | 2.1° | 0.0° |
| C25 | C24 | C29 | N28 | 0.4° | 0.5° |
| C25 | C24 | C29 | H29 | 179.6° | 179.7° |
| C29 | C24 | C25 | N26 | 2.4° | 0.2° |
| C24 | C29 | N28 | C27 | 1.5° | 0.5° |
| C24 | C29 | N28 | H29 | 180.0° | 179.8° |
| C29 | C24 | C25 | H25 | 177.6° | 179.8° |
| C25 | N26 | C27 | N28 | 0.2° | 0.0° |
| C25 | N26 | C27 | H27 | 179.8° | 180.0° |
| N26 | C27 | N28 | H27 | 180.0° | 180.0° |
| N26 | C27 | N28 | C29 | 1.9° | 0.3° |
| C27 | N26 | C25 | H25 | 177.8° | 180.0° |
| C27 | N28 | C29 | H29 | 178.5° | 179.7° |
| C29 | N28 | C27 | H27 | 178.1° | 179.7° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 119.9° |
| H91C | C9 | H92C | H93C | 120.0° | 120.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H19 | C19 | C20 | H20 | 1.4° | 0.0° |
| H20 | C20 | C21 | H21 | 0.4° | 0.0° |
