M1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.50Å | |
| C1 | O2 | doub | 1.22Å | 1.21Å | |
| C1 | O1 | sing | 1.35Å | 1.41Å | |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.38Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | O4 | sing | 1.36Å | 1.37Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 1.77Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | H8C1 | sing | 1.09Å | 1.10Å | |
| C8 | H8C2 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | O5 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.31Å | 1.33Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | O1 | sing | 1.45Å | 1.45Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| O4 | HA | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O2 | 125.7° | 120.1° |
| C2 | C1 | O1 | 111.7° | 119.9° |
| C1 | C2 | C3 | 118.2° | 120.1° |
| C1 | C2 | C7 | 120.6° | 120.2° |
| O2 | C1 | O1 | 122.4° | 120.0° |
| C1 | O1 | C18 | 116.8° | 120.1° |
| C3 | C2 | C7 | 121.1° | 119.7° |
| C2 | C3 | C4 | 121.8° | 119.7° |
| C2 | C3 | O3 | 120.3° | 120.1° |
| C2 | C7 | C6 | 115.3° | 120.0° |
| C2 | C7 | C8 | 124.1° | 120.1° |
| C4 | C3 | O3 | 118.0° | 120.1° |
| C3 | C4 | C5 | 117.1° | 120.1° |
| C3 | C4 | H4 | 121.5° | 119.9° |
| C3 | O3 | H3 | 109.5° | 106.8° |
| C5 | C4 | H4 | 121.4° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.3° |
| C4 | C5 | O4 | 119.9° | 119.8° |
| C6 | C5 | O4 | 120.3° | 119.9° |
| C5 | C6 | C7 | 124.9° | 120.2° |
| C5 | C6 | CL1 | 116.9° | 119.9° |
| C5 | O4 | HA | 109.5° | 106.8° |
| C7 | C6 | CL1 | 118.2° | 119.9° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C7 | C8 | C9 | 115.3° | 109.5° |
| C7 | C8 | H8C1 | 106.2° | 109.4° |
| C7 | C8 | H8C2 | 107.6° | 109.5° |
| C9 | C8 | H8C1 | 106.2° | 109.5° |
| C9 | C8 | H8C2 | 107.6° | 109.5° |
| C8 | C9 | C10 | 122.1° | 120.1° |
| C8 | C9 | O5 | 115.6° | 120.0° |
| H8C1 | C8 | H8C2 | 114.2° | 109.4° |
| C10 | C9 | O5 | 122.2° | 119.9° |
| C9 | C10 | C11 | 110.7° | 109.5° |
| C9 | C10 | H101 | 108.8° | 109.5° |
| C9 | C10 | H102 | 109.0° | 109.5° |
| C11 | C10 | H101 | 108.8° | 109.5° |
| C11 | C10 | H102 | 109.1° | 109.4° |
| C10 | C11 | C12 | 111.7° | 109.5° |
| C10 | C11 | H111 | 108.2° | 109.5° |
| C10 | C11 | H112 | 108.8° | 109.4° |
| H101 | C10 | H102 | 110.4° | 109.5° |
| C12 | C11 | H111 | 108.2° | 109.5° |
| C12 | C11 | H112 | 108.7° | 109.5° |
| C11 | C12 | C13 | 112.8° | 109.5° |
| C11 | C12 | H121 | 107.7° | 109.5° |
| C11 | C12 | H122 | 108.4° | 109.5° |
| H111 | C11 | H112 | 111.2° | 109.5° |
| C13 | C12 | H121 | 107.6° | 109.5° |
| C13 | C12 | H122 | 108.4° | 109.4° |
| C12 | C13 | C14 | 111.0° | 109.5° |
| C12 | C13 | H131 | 108.6° | 109.4° |
| C12 | C13 | H132 | 109.0° | 109.4° |
| H121 | C12 | H122 | 112.1° | 109.5° |
| C14 | C13 | H131 | 108.6° | 109.5° |
| C14 | C13 | H132 | 109.0° | 109.5° |
| C13 | C14 | C15 | 109.9° | 109.4° |
| C13 | C14 | H141 | 109.2° | 109.5° |
| C13 | C14 | H142 | 109.3° | 109.5° |
| H131 | C13 | H132 | 110.7° | 109.5° |
| C15 | C14 | H141 | 109.2° | 109.5° |
| C15 | C14 | H142 | 109.3° | 109.5° |
| C14 | C15 | C16 | 120.2° | 119.9° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| H141 | C14 | H142 | 109.8° | 109.5° |
| C16 | C15 | H15 | 119.9° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | C18 | 115.0° | 109.5° |
| C16 | C17 | H171 | 106.4° | 109.5° |
| C16 | C17 | H172 | 107.7° | 109.4° |
| C18 | C17 | H171 | 106.4° | 109.5° |
| C18 | C17 | H172 | 107.7° | 109.5° |
| C17 | C18 | O1 | 108.1° | 109.6° |
| C17 | C18 | H181 | 110.2° | 109.4° |
| C17 | C18 | H182 | 109.9° | 109.5° |
| H171 | C17 | H172 | 113.8° | 109.5° |
| O1 | C18 | H181 | 110.2° | 109.4° |
| O1 | C18 | H182 | 109.9° | 109.5° |
| H181 | C18 | H182 | 108.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O2 | O1 | 174.7° | 180.0° |
| C1 | C2 | C3 | C7 | 177.9° | 179.9° |
| C1 | C2 | C3 | C4 | 178.1° | 179.7° |
| C1 | C2 | C3 | O3 | 3.7° | 0.3° |
| C1 | C2 | C7 | C6 | 178.2° | 179.4° |
| C1 | C2 | C7 | C8 | 2.8° | 0.4° |
| C2 | C1 | O1 | C18 | 177.9° | 178.4° |
| O2 | C1 | C2 | C3 | 38.3° | 180.0° |
| O2 | C1 | C2 | C7 | 143.8° | 0.1° |
| O2 | C1 | O1 | C18 | 2.5° | 1.6° |
| O1 | C1 | C2 | C3 | 136.9° | 0.0° |
| O1 | C1 | C2 | C7 | 41.0° | 179.8° |
| C1 | O1 | C18 | C17 | 109.0° | 73.3° |
| C1 | O1 | C18 | H181 | 130.5° | 166.7° |
| C1 | O1 | C18 | H182 | 11.0° | 46.8° |
| C2 | C3 | C4 | O3 | 178.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C3 | C2 | C7 | C6 | 0.4° | 0.4° |
| C3 | C2 | C7 | C8 | 179.3° | 179.8° |
| C2 | C3 | O3 | H3 | 123.7° | 90.0° |
| C7 | C2 | C3 | C4 | 0.3° | 0.2° |
| C7 | C2 | C3 | O3 | 178.5° | 179.8° |
| C2 | C7 | C6 | C5 | 0.9° | 0.6° |
| C2 | C7 | C6 | C8 | 179.0° | 179.8° |
| C2 | C7 | C6 | CL1 | 177.1° | 179.6° |
| C2 | C7 | C8 | C9 | 88.5° | 96.7° |
| C2 | C7 | C8 | H8C1 | 28.8° | 143.3° |
| C2 | C7 | C8 | H8C2 | 151.4° | 23.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.9° | 0.2° |
| C3 | C4 | C5 | O4 | 177.7° | 179.9° |
| C4 | C3 | O3 | H3 | 54.6° | 90.0° |
| O3 | C3 | C4 | C5 | 178.7° | 179.9° |
| O3 | C3 | C4 | H4 | 1.3° | 0.0° |
| C4 | C5 | C6 | O4 | 178.6° | 179.7° |
| C4 | C5 | C6 | C7 | 1.2° | 0.4° |
| C4 | C5 | C6 | CL1 | 176.8° | 179.7° |
| C4 | C5 | O4 | HA | 135.5° | 90.0° |
| H4 | C4 | C5 | C6 | 179.1° | 179.9° |
| H4 | C4 | C5 | O4 | 2.3° | 0.2° |
| C5 | C6 | C7 | CL1 | 178.0° | 179.8° |
| C5 | C6 | C7 | C8 | 179.9° | 179.7° |
| C6 | C5 | O4 | HA | 45.9° | 90.2° |
| O4 | C5 | C6 | C7 | 177.4° | 179.9° |
| O4 | C5 | C6 | CL1 | 4.6° | 0.0° |
| C6 | C7 | C8 | C9 | 92.6° | 83.5° |
| C6 | C7 | C8 | H8C1 | 150.1° | 36.5° |
| C6 | C7 | C8 | H8C2 | 27.4° | 156.5° |
| CL1 | C6 | C7 | C8 | 1.9° | 0.2° |
| C7 | C8 | C9 | H8C1 | 117.3° | 120.0° |
| C7 | C8 | C9 | H8C2 | 120.0° | 120.0° |
| C7 | C8 | H8C1 | H8C2 | 118.4° | 120.0° |
| C7 | C8 | C9 | C10 | 19.1° | 179.6° |
| C7 | C8 | C9 | O5 | 163.5° | 0.4° |
| C9 | C8 | H8C1 | H8C2 | 118.3° | 120.0° |
| C8 | C9 | C10 | O5 | 177.3° | 180.0° |
| C8 | C9 | C10 | C11 | 179.4° | 117.6° |
| C8 | C9 | C10 | H101 | 59.8° | 122.4° |
| C8 | C9 | C10 | H102 | 60.6° | 2.3° |
| H8C1 | C8 | C9 | C10 | 136.4° | 60.4° |
| H8C1 | C8 | C9 | O5 | 46.2° | 119.6° |
| H8C2 | C8 | C9 | C10 | 101.0° | 59.6° |
| H8C2 | C8 | C9 | O5 | 76.5° | 120.4° |
| C9 | C10 | C11 | H101 | 119.5° | 120.0° |
| C9 | C10 | C11 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 119.6° | 120.0° |
| C9 | C10 | C11 | C12 | 174.2° | 94.9° |
| C9 | C10 | C11 | H111 | 55.1° | 25.1° |
| C9 | C10 | C11 | H112 | 65.8° | 145.1° |
| O5 | C9 | C10 | C11 | 2.1° | 62.4° |
| O5 | C9 | C10 | H101 | 117.4° | 57.6° |
| O5 | C9 | C10 | H102 | 122.1° | 177.6° |
| C11 | C10 | H101 | H102 | 119.7° | 120.0° |
| C10 | C11 | C12 | H111 | 119.0° | 120.0° |
| C10 | C11 | C12 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 119.4° | 120.0° |
| C10 | C11 | C12 | C13 | 62.6° | 172.1° |
| C10 | C11 | C12 | H121 | 178.9° | 52.1° |
| C10 | C11 | C12 | H122 | 57.5° | 67.9° |
| H101 | C10 | C11 | C12 | 66.3° | 145.1° |
| H101 | C10 | C11 | H111 | 174.6° | 94.9° |
| H101 | C10 | C11 | H112 | 53.7° | 25.1° |
| H102 | C10 | C11 | C12 | 54.2° | 25.1° |
| H102 | C10 | C11 | H111 | 64.9° | 145.1° |
| H102 | C10 | C11 | H112 | 174.2° | 94.9° |
| C12 | C11 | H111 | H112 | 119.4° | 120.0° |
| C11 | C12 | C13 | H121 | 118.6° | 120.0° |
| C11 | C12 | C13 | H122 | 120.0° | 120.0° |
| C11 | C12 | H121 | H122 | 119.1° | 120.0° |
| C11 | C12 | C13 | C14 | 65.6° | 139.3° |
| C11 | C12 | C13 | H131 | 175.1° | 19.3° |
| C11 | C12 | C13 | H132 | 54.4° | 100.7° |
| H111 | C11 | C12 | C13 | 56.5° | 67.9° |
| H111 | C11 | C12 | H121 | 62.1° | 172.1° |
| H111 | C11 | C12 | H122 | 176.5° | 52.1° |
| H112 | C11 | C12 | C13 | 177.4° | 52.2° |
| H112 | C11 | C12 | H121 | 58.9° | 67.9° |
| H112 | C11 | C12 | H122 | 62.6° | 172.2° |
| C13 | C12 | H121 | H122 | 119.1° | 120.0° |
| C12 | C13 | C14 | H131 | 119.4° | 120.0° |
| C12 | C13 | C14 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H132 | 119.6° | 119.9° |
| C12 | C13 | C14 | C15 | 113.2° | 65.7° |
| C12 | C13 | C14 | H141 | 6.6° | 174.3° |
| C12 | C13 | C14 | H142 | 126.8° | 54.3° |
| H121 | C12 | C13 | C14 | 53.0° | 100.7° |
| H121 | C12 | C13 | H131 | 66.3° | 139.3° |
| H121 | C12 | C13 | H132 | 173.0° | 19.3° |
| H122 | C12 | C13 | C14 | 174.4° | 19.3° |
| H122 | C12 | C13 | H131 | 55.1° | 100.7° |
| H122 | C12 | C13 | H132 | 65.6° | 139.3° |
| C14 | C13 | H131 | H132 | 119.6° | 120.0° |
| C13 | C14 | C15 | H141 | 119.8° | 120.0° |
| C13 | C14 | C15 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H142 | 119.9° | 120.1° |
| C13 | C14 | C15 | C16 | 119.3° | 127.3° |
| C13 | C14 | C15 | H15 | 60.7° | 52.8° |
| H131 | C13 | C14 | C15 | 127.5° | 54.3° |
| H131 | C13 | C14 | H141 | 112.7° | 65.7° |
| H131 | C13 | C14 | H142 | 7.5° | 174.3° |
| H132 | C13 | C14 | C15 | 6.8° | 174.3° |
| H132 | C13 | C14 | H141 | 126.6° | 54.4° |
| H132 | C13 | C14 | H142 | 113.2° | 65.7° |
| C15 | C14 | H141 | H142 | 119.9° | 120.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 179.3° | 179.9° |
| C14 | C15 | C16 | H16 | 0.7° | 0.1° |
| H141 | C14 | C15 | C16 | 0.5° | 112.7° |
| H141 | C14 | C15 | H15 | 179.5° | 67.2° |
| H142 | C14 | C15 | C16 | 120.7° | 7.3° |
| H142 | C14 | C15 | H15 | 59.3° | 172.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 114.4° | 153.5° |
| C15 | C16 | C17 | H171 | 128.1° | 33.5° |
| C15 | C16 | C17 | H172 | 5.6° | 86.5° |
| H15 | C15 | C16 | C17 | 0.7° | 0.2° |
| H15 | C15 | C16 | H16 | 179.3° | 179.8° |
| C16 | C17 | C18 | H171 | 117.6° | 120.0° |
| C16 | C17 | C18 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H172 | 118.5° | 119.9° |
| C16 | C17 | C18 | O1 | 57.7° | 110.9° |
| C16 | C17 | C18 | H181 | 62.8° | 129.2° |
| C16 | C17 | C18 | H182 | 177.7° | 9.2° |
| H16 | C16 | C17 | C18 | 65.6° | 26.5° |
| H16 | C16 | C17 | H171 | 51.9° | 146.5° |
| H16 | C16 | C17 | H172 | 174.3° | 93.5° |
| C18 | C17 | H171 | H172 | 118.4° | 120.0° |
| C17 | C18 | O1 | H181 | 120.5° | 120.0° |
| C17 | C18 | O1 | H182 | 120.0° | 120.1° |
| C17 | C18 | H181 | H182 | 120.4° | 120.0° |
| H171 | C17 | C18 | O1 | 175.3° | 9.2° |
| H171 | C17 | C18 | H181 | 54.8° | 110.8° |
| H171 | C17 | C18 | H182 | 64.7° | 129.2° |
| H172 | C17 | C18 | O1 | 62.3° | 129.2° |
| H172 | C17 | C18 | H181 | 177.2° | 9.2° |
| H172 | C17 | C18 | H182 | 57.7° | 110.8° |
| O1 | C18 | H181 | H182 | 120.4° | 119.9° |
