TON
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | O1 | sing | 1.36Å | 1.43Å | |
| C15 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| O2 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | O3 | sing | 1.43Å | 1.44Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | H162 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.44Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C5 | sing | 1.51Å | 1.59Å | |
| C5 | C8 | sing | 1.53Å | 1.58Å | |
| C5 | C7 | sing | 1.53Å | 1.57Å | |
| C5 | C6 | sing | 1.53Å | 1.61Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C7 | H73 | sing | 1.09Å | 1.12Å | |
| C6 | C9 | sing | 1.53Å | 1.61Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C9 | C12 | sing | 1.53Å | 1.56Å | |
| C9 | C11 | sing | 1.53Å | 1.58Å | |
| C9 | C10 | sing | 1.53Å | 1.57Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C18 | 121.6° | 120.0° |
| C14 | C13 | H13 | 118.8° | 119.9° |
| C13 | C14 | C15 | 122.4° | 119.9° |
| C13 | C14 | H14 | 118.5° | 120.0° |
| C18 | C13 | H13 | 119.6° | 120.0° |
| C13 | C18 | C17 | 115.2° | 120.1° |
| C13 | C18 | C5 | 124.4° | 119.9° |
| C15 | C14 | H14 | 119.1° | 120.1° |
| C14 | C15 | O1 | 118.7° | 120.0° |
| C14 | C15 | C16 | 117.3° | 119.9° |
| O1 | C15 | C16 | 124.0° | 120.1° |
| C15 | O1 | C1 | 121.8° | 106.8° |
| C15 | C16 | C17 | 119.9° | 119.9° |
| C15 | C16 | H162 | 120.3° | 120.0° |
| O1 | C1 | C2 | 111.4° | 109.5° |
| O1 | C1 | H11 | 111.5° | 109.4° |
| O1 | C1 | H12 | 111.5° | 109.5° |
| C2 | C1 | H11 | 111.5° | 109.5° |
| C2 | C1 | H12 | 111.5° | 109.5° |
| C1 | C2 | O2 | 105.1° | 109.5° |
| C1 | C2 | H21 | 113.9° | 109.5° |
| C1 | C2 | H22 | 113.8° | 109.5° |
| H11 | C1 | H12 | 98.9° | 109.5° |
| O2 | C2 | H21 | 113.9° | 109.4° |
| O2 | C2 | H22 | 113.9° | 109.5° |
| C2 | O2 | C3 | 114.3° | 106.8° |
| H21 | C2 | H22 | 96.6° | 109.4° |
| O2 | C3 | C4 | 106.9° | 109.5° |
| O2 | C3 | H31 | 113.2° | 109.5° |
| O2 | C3 | H32 | 113.2° | 109.5° |
| C4 | C3 | H31 | 113.2° | 109.5° |
| C4 | C3 | H32 | 113.2° | 109.5° |
| C3 | C4 | O3 | 109.8° | 109.5° |
| C3 | C4 | H41 | 112.1° | 109.5° |
| C3 | C4 | H42 | 112.1° | 109.5° |
| H31 | C3 | H32 | 97.3° | 109.4° |
| O3 | C4 | H41 | 112.1° | 109.5° |
| O3 | C4 | H42 | 112.1° | 109.4° |
| C4 | O3 | HO3 | 109.8° | 106.8° |
| H41 | C4 | H42 | 98.3° | 109.4° |
| C17 | C16 | H162 | 119.9° | 120.1° |
| C16 | C17 | C18 | 123.5° | 120.1° |
| C16 | C17 | H17 | 117.4° | 120.0° |
| C18 | C17 | H17 | 119.1° | 120.0° |
| C17 | C18 | C5 | 120.4° | 119.9° |
| C18 | C5 | C8 | 109.1° | 109.5° |
| C18 | C5 | C7 | 107.3° | 109.5° |
| C18 | C5 | C6 | 109.9° | 109.5° |
| C8 | C5 | C7 | 109.3° | 109.4° |
| C8 | C5 | C6 | 113.3° | 109.5° |
| C5 | C8 | H81 | 112.3° | 109.5° |
| C5 | C8 | H82 | 109.1° | 109.5° |
| C5 | C8 | H83 | 112.4° | 109.5° |
| C7 | C5 | C6 | 107.9° | 109.4° |
| C5 | C7 | H71 | 113.0° | 109.5° |
| C5 | C7 | H72 | 107.3° | 109.4° |
| C5 | C7 | H73 | 113.0° | 109.5° |
| C5 | C6 | C9 | 132.3° | 109.5° |
| C5 | C6 | H61 | 104.3° | 109.5° |
| C5 | C6 | H62 | 104.3° | 109.4° |
| H81 | C8 | H82 | 112.3° | 109.5° |
| H81 | C8 | H83 | 98.1° | 109.4° |
| H82 | C8 | H83 | 112.3° | 109.5° |
| H71 | C7 | H72 | 113.1° | 109.4° |
| H71 | C7 | H73 | 97.4° | 109.5° |
| H72 | C7 | H73 | 113.0° | 109.5° |
| C9 | C6 | H61 | 104.3° | 109.5° |
| C9 | C6 | H62 | 104.3° | 109.4° |
| C6 | C9 | C12 | 113.1° | 109.5° |
| C6 | C9 | C11 | 114.4° | 109.4° |
| C6 | C9 | C10 | 107.8° | 109.5° |
| H61 | C6 | H62 | 104.6° | 109.4° |
| C12 | C9 | C11 | 106.9° | 109.4° |
| C12 | C9 | C10 | 105.5° | 109.5° |
| C9 | C12 | H121 | 110.9° | 109.5° |
| C9 | C12 | H122 | 113.1° | 109.5° |
| C9 | C12 | H123 | 110.9° | 109.4° |
| C11 | C9 | C10 | 108.6° | 109.4° |
| C9 | C11 | H111 | 110.4° | 109.5° |
| C9 | C11 | H112 | 114.4° | 109.5° |
| C9 | C11 | H113 | 110.4° | 109.4° |
| C9 | C10 | H101 | 112.9° | 109.5° |
| C9 | C10 | H102 | 107.8° | 109.5° |
| C9 | C10 | H103 | 112.8° | 109.5° |
| H121 | C12 | H122 | 110.9° | 109.5° |
| H121 | C12 | H123 | 99.5° | 109.5° |
| H122 | C12 | H123 | 110.9° | 109.4° |
| H111 | C11 | H112 | 110.4° | 109.5° |
| H111 | C11 | H113 | 99.9° | 109.5° |
| H112 | C11 | H113 | 110.4° | 109.5° |
| H101 | C10 | H102 | 112.8° | 109.5° |
| H101 | C10 | H103 | 97.6° | 109.5° |
| H102 | C10 | H103 | 112.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C18 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | O1 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C14 | C13 | C18 | C17 | 0.1° | 0.4° |
| C14 | C13 | C18 | C5 | 179.8° | 180.0° |
| C18 | C13 | C14 | C15 | 0.1° | 0.1° |
| C18 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C18 | C17 | C16 | 0.0° | 0.6° |
| C13 | C18 | C17 | C5 | 179.9° | 179.6° |
| C13 | C18 | C17 | H17 | 180.0° | 180.0° |
| C13 | C18 | C5 | C8 | 156.6° | 60.0° |
| C13 | C18 | C5 | C7 | 38.3° | 60.0° |
| C13 | C18 | C5 | C6 | 78.7° | 180.0° |
| H13 | C13 | C14 | C15 | 179.9° | 179.9° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H13 | C13 | C18 | C17 | 179.9° | 179.7° |
| H13 | C13 | C18 | C5 | 0.2° | 0.0° |
| C14 | C15 | O1 | C16 | 179.9° | 179.9° |
| C14 | C15 | O1 | C1 | 139.5° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C14 | C15 | C16 | H162 | 179.8° | 179.9° |
| H14 | C14 | C15 | O1 | 0.1° | 0.1° |
| H14 | C14 | C15 | C16 | 179.9° | 180.0° |
| C15 | O1 | C1 | C2 | 126.8° | 180.0° |
| C15 | O1 | C1 | H11 | 1.6° | 60.0° |
| C15 | O1 | C1 | H12 | 107.9° | 60.0° |
| O1 | C15 | C16 | C17 | 180.0° | 179.7° |
| O1 | C15 | C16 | H162 | 0.0° | 0.0° |
| C16 | C15 | O1 | C1 | 40.4° | 0.0° |
| C15 | C16 | C17 | H162 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 0.1° | 0.6° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| O1 | C1 | C2 | H11 | 125.2° | 120.0° |
| O1 | C1 | C2 | H12 | 125.3° | 120.0° |
| O1 | C1 | H11 | H12 | 117.4° | 120.0° |
| O1 | C1 | C2 | O2 | 139.6° | 60.0° |
| O1 | C1 | C2 | H21 | 95.2° | 180.0° |
| O1 | C1 | C2 | H22 | 14.3° | 60.0° |
| C2 | C1 | H11 | H12 | 117.4° | 120.0° |
| C1 | C2 | O2 | H21 | 125.3° | 120.0° |
| C1 | C2 | O2 | H22 | 125.3° | 120.1° |
| C1 | C2 | H21 | H22 | 119.8° | 120.1° |
| C1 | C2 | O2 | C3 | 125.8° | 180.0° |
| H11 | C1 | C2 | O2 | 14.3° | 60.0° |
| H11 | C1 | C2 | H21 | 139.6° | 60.0° |
| H11 | C1 | C2 | H22 | 111.0° | 180.0° |
| H12 | C1 | C2 | O2 | 95.2° | 180.0° |
| H12 | C1 | C2 | H21 | 30.1° | 60.0° |
| H12 | C1 | C2 | H22 | 139.5° | 60.0° |
| O2 | C2 | H21 | H22 | 119.8° | 120.0° |
| C2 | O2 | C3 | C4 | 146.9° | 180.0° |
| C2 | O2 | C3 | H31 | 87.8° | 60.0° |
| C2 | O2 | C3 | H32 | 21.7° | 60.0° |
| H21 | C2 | O2 | C3 | 108.9° | 60.0° |
| H22 | C2 | O2 | C3 | 0.6° | 60.0° |
| O2 | C3 | C4 | H31 | 125.3° | 120.0° |
| O2 | C3 | C4 | H32 | 125.2° | 120.0° |
| O2 | C3 | H31 | H32 | 119.1° | 120.0° |
| O2 | C3 | C4 | O3 | 175.6° | 60.0° |
| O2 | C3 | C4 | H41 | 50.4° | 180.0° |
| O2 | C3 | C4 | H42 | 59.1° | 60.0° |
| C4 | C3 | H31 | H32 | 119.1° | 120.0° |
| C3 | C4 | O3 | H41 | 125.3° | 120.1° |
| C3 | C4 | O3 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 118.0° | 120.0° |
| C3 | C4 | O3 | HO3 | 180.0° | 180.0° |
| H31 | C3 | C4 | O3 | 59.1° | 60.1° |
| H31 | C3 | C4 | H41 | 175.6° | 60.0° |
| H31 | C3 | C4 | H42 | 66.1° | 180.0° |
| H32 | C3 | C4 | O3 | 50.4° | 180.0° |
| H32 | C3 | C4 | H41 | 74.9° | 59.9° |
| H32 | C3 | C4 | H42 | 175.6° | 60.1° |
| O3 | C4 | H41 | H42 | 118.0° | 120.0° |
| H41 | C4 | O3 | HO3 | 54.7° | 60.0° |
| H42 | C4 | O3 | HO3 | 54.8° | 60.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.4° |
| C16 | C17 | C18 | C5 | 179.9° | 179.8° |
| H162 | C16 | C17 | C18 | 179.9° | 179.7° |
| H162 | C16 | C17 | H17 | 0.1° | 0.2° |
| C17 | C18 | C5 | C8 | 23.4° | 120.3° |
| C17 | C18 | C5 | C7 | 141.6° | 119.7° |
| C17 | C18 | C5 | C6 | 101.4° | 0.3° |
| H17 | C17 | C18 | C5 | 0.1° | 0.3° |
| C18 | C5 | C8 | C7 | 117.0° | 120.0° |
| C18 | C5 | C8 | C6 | 122.7° | 120.0° |
| C18 | C5 | C7 | C6 | 118.3° | 120.0° |
| C18 | C5 | C8 | H81 | 54.7° | 84.0° |
| C18 | C5 | C8 | H82 | 180.0° | 156.1° |
| C18 | C5 | C8 | H83 | 54.7° | 36.0° |
| C18 | C5 | C7 | H71 | 54.7° | 74.2° |
| C18 | C5 | C7 | H72 | 180.0° | 45.7° |
| C18 | C5 | C7 | H73 | 54.7° | 165.7° |
| C18 | C5 | C6 | C9 | 124.5° | 172.7° |
| C18 | C5 | C6 | H61 | 0.8° | 52.5° |
| C18 | C5 | C6 | H62 | 110.3° | 67.4° |
| C8 | C5 | C7 | C6 | 123.5° | 120.0° |
| C5 | C8 | H81 | H82 | 123.5° | 120.0° |
| C5 | C8 | H81 | H83 | 118.3° | 120.0° |
| C5 | C8 | H82 | H83 | 125.3° | 120.1° |
| C8 | C5 | C7 | H71 | 172.9° | 165.7° |
| C8 | C5 | C7 | H72 | 61.8° | 74.3° |
| C8 | C5 | C7 | H73 | 63.4° | 45.7° |
| C8 | C5 | C6 | C9 | 2.2° | 67.3° |
| C8 | C5 | C6 | H61 | 123.0° | 172.6° |
| C8 | C5 | C6 | H62 | 127.5° | 52.6° |
| C7 | C5 | C8 | H81 | 62.3° | 156.0° |
| C7 | C5 | C8 | H82 | 63.0° | 36.0° |
| C7 | C5 | C8 | H83 | 171.7° | 84.0° |
| C5 | C7 | H71 | H72 | 122.1° | 119.9° |
| C5 | C7 | H71 | H73 | 119.0° | 120.0° |
| C5 | C7 | H72 | H73 | 125.3° | 120.0° |
| C7 | C5 | C6 | C9 | 118.8° | 52.6° |
| C7 | C5 | C6 | H61 | 115.9° | 67.5° |
| C7 | C5 | C6 | H62 | 6.4° | 172.6° |
| C6 | C5 | C8 | H81 | 177.4° | 36.1° |
| C6 | C5 | C8 | H82 | 57.3° | 83.9° |
| C6 | C5 | C8 | H83 | 68.0° | 156.0° |
| C6 | C5 | C7 | H71 | 63.6° | 45.8° |
| C6 | C5 | C7 | H72 | 61.7° | 165.7° |
| C6 | C5 | C7 | H73 | 173.0° | 74.3° |
| C5 | C6 | C9 | H61 | 125.3° | 120.1° |
| C5 | C6 | C9 | H62 | 125.2° | 119.9° |
| C5 | C6 | H61 | H62 | 109.3° | 120.0° |
| C5 | C6 | C9 | C12 | 174.3° | 43.0° |
| C5 | C6 | C9 | C11 | 51.6° | 77.0° |
| C5 | C6 | C9 | C10 | 69.4° | 163.1° |
| H81 | C8 | H82 | H83 | 109.4° | 120.0° |
| H71 | C7 | H72 | H73 | 109.5° | 120.1° |
| C9 | C6 | H61 | H62 | 109.3° | 119.9° |
| C6 | C9 | C12 | C11 | 126.8° | 120.0° |
| C6 | C9 | C12 | C10 | 117.6° | 120.1° |
| C6 | C9 | C11 | C10 | 120.5° | 120.0° |
| C6 | C9 | C12 | H121 | 54.8° | 159.7° |
| C6 | C9 | C12 | H122 | 180.0° | 80.2° |
| C6 | C9 | C12 | H123 | 54.7° | 39.7° |
| C6 | C9 | C11 | H111 | 54.8° | 61.5° |
| C6 | C9 | C11 | H112 | 180.0° | 178.5° |
| C6 | C9 | C11 | H113 | 54.7° | 58.4° |
| C6 | C9 | C10 | H101 | 54.7° | 55.2° |
| C6 | C9 | C10 | H102 | 180.0° | 64.8° |
| C6 | C9 | C10 | H103 | 54.7° | 175.2° |
| H61 | C6 | C9 | C12 | 49.0° | 163.1° |
| H61 | C6 | C9 | C11 | 73.7° | 43.2° |
| H61 | C6 | C9 | C10 | 165.3° | 76.8° |
| H62 | C6 | C9 | C12 | 60.5° | 77.0° |
| H62 | C6 | C9 | C11 | 176.8° | 163.1° |
| H62 | C6 | C9 | C10 | 55.8° | 43.1° |
| C12 | C9 | C11 | C10 | 113.4° | 120.0° |
| C9 | C12 | H121 | H122 | 126.5° | 120.1° |
| C9 | C12 | H121 | H123 | 116.7° | 120.0° |
| C9 | C12 | H122 | H123 | 125.2° | 119.9° |
| C12 | C9 | C11 | H111 | 179.2° | 58.5° |
| C12 | C9 | C11 | H112 | 54.0° | 61.5° |
| C12 | C9 | C11 | H113 | 71.3° | 178.5° |
| C12 | C9 | C10 | H101 | 66.4° | 64.9° |
| C12 | C9 | C10 | H102 | 58.9° | 175.1° |
| C12 | C9 | C10 | H103 | 175.9° | 55.2° |
| C11 | C9 | C12 | H121 | 72.1° | 80.3° |
| C11 | C9 | C12 | H122 | 53.2° | 39.8° |
| C11 | C9 | C12 | H123 | 178.4° | 159.7° |
| C9 | C11 | H111 | H112 | 127.5° | 120.0° |
| C9 | C11 | H111 | H113 | 116.3° | 120.0° |
| C9 | C11 | H112 | H113 | 125.3° | 120.0° |
| C11 | C9 | C10 | H101 | 179.3° | 175.2° |
| C11 | C9 | C10 | H102 | 55.5° | 55.2° |
| C11 | C9 | C10 | H103 | 69.8° | 64.8° |
| C10 | C9 | C12 | H121 | 172.4° | 39.6° |
| C10 | C9 | C12 | H122 | 62.3° | 159.7° |
| C10 | C9 | C12 | H123 | 62.9° | 80.4° |
| C10 | C9 | C11 | H111 | 65.8° | 178.5° |
| C10 | C9 | C11 | H112 | 59.5° | 58.4° |
| C10 | C9 | C11 | H113 | 175.3° | 61.6° |
| C9 | C10 | H101 | H102 | 122.5° | 120.0° |
| C9 | C10 | H101 | H103 | 118.7° | 120.0° |
| C9 | C10 | H102 | H103 | 125.3° | 120.0° |
| H121 | C12 | H122 | H123 | 109.5° | 120.0° |
| H111 | C11 | H112 | H113 | 109.5° | 120.0° |
| H101 | C10 | H102 | H103 | 109.4° | 120.0° |
