TXM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C14 | C16 | doub | 1.37Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.60Å | |
| C02 | C04 | sing | 1.53Å | 1.55Å | |
| O06 | C05 | doub | 1.21Å | 1.25Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C08 | sing | 1.46Å | 1.46Å | Aromatic |
| C17 | C11 | doub | 1.41Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.54Å | |
| C05 | O07 | sing | 1.34Å | 1.23Å | |
| C04 | C08 | sing | 1.51Å | 1.58Å | |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | O10 | sing | 1.35Å | 1.31Å | Aromatic |
| C09 | O10 | sing | 1.35Å | 1.29Å | Aromatic |
| C09 | C18 | sing | 1.43Å | 1.56Å | |
| C18 | C19 | trip | 1.17Å | 1.21Å | |
| C19 | C20 | sing | 1.43Å | 1.52Å | |
| C20 | S24 | sing | 1.76Å | 1.71Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.41Å | Aromatic |
| S24 | C23 | sing | 1.76Å | 1.71Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.45Å | Aromatic |
| C23 | C22 | doub | 1.34Å | 1.42Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| O07 | H1 | sing | 0.97Å | 0.95Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C16 | 121.8° | 119.8° |
| C15 | C14 | C13 | 118.3° | 119.8° |
| C14 | C15 | H151 | 109.5° | 109.4° |
| C14 | C15 | H152 | 109.5° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.4° |
| C03 | C02 | C01 | 109.7° | 109.5° |
| C03 | C02 | C04 | 113.1° | 109.4° |
| C03 | C02 | H021 | 107.6° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.4° |
| C02 | C03 | H031 | 109.5° | 109.4° |
| C16 | C14 | C13 | 119.9° | 120.4° |
| C14 | C16 | C17 | 120.0° | 119.7° |
| C14 | C16 | H161 | 120.0° | 120.1° |
| C14 | C13 | C12 | 120.4° | 120.7° |
| C14 | C13 | H131 | 119.8° | 119.7° |
| C16 | C17 | C08 | 137.2° | 134.2° |
| C16 | C17 | C11 | 119.3° | 120.1° |
| C17 | C16 | H161 | 120.0° | 120.1° |
| C01 | C02 | C04 | 111.6° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 107.0° | 109.5° |
| C02 | C04 | C05 | 115.2° | 109.5° |
| C02 | C04 | C08 | 115.9° | 109.4° |
| C04 | C02 | H021 | 107.6° | 109.5° |
| C02 | C04 | H041 | 105.2° | 109.5° |
| O06 | C05 | C04 | 123.6° | 120.0° |
| O06 | C05 | O07 | 119.5° | 120.0° |
| C13 | C12 | C11 | 119.4° | 119.9° |
| C12 | C13 | H131 | 119.8° | 119.6° |
| C13 | C12 | H121 | 120.3° | 120.0° |
| C08 | C17 | C11 | 103.4° | 105.7° |
| C17 | C08 | C04 | 132.5° | 126.9° |
| C17 | C08 | C09 | 105.5° | 106.1° |
| C17 | C11 | C12 | 121.0° | 119.2° |
| C17 | C11 | O10 | 110.0° | 107.6° |
| C04 | C05 | O07 | 116.9° | 120.0° |
| C05 | C04 | C08 | 109.1° | 109.4° |
| C05 | C04 | H041 | 105.4° | 109.5° |
| C05 | O07 | H1 | 109.5° | 117.0° |
| C04 | C08 | C09 | 122.0° | 127.0° |
| C08 | C04 | H041 | 104.9° | 109.5° |
| C12 | C11 | O10 | 129.0° | 133.2° |
| C11 | C12 | H121 | 120.3° | 120.1° |
| C08 | C09 | O10 | 109.2° | 109.7° |
| C08 | C09 | C18 | 124.8° | 125.1° |
| C11 | O10 | C09 | 111.9° | 110.9° |
| O10 | C09 | C18 | 126.0° | 125.2° |
| C09 | C18 | C19 | 175.3° | 180.0° |
| C18 | C19 | C20 | 175.6° | 180.0° |
| C19 | C20 | S24 | 122.8° | 125.3° |
| C19 | C20 | C21 | 129.1° | 125.4° |
| S24 | C20 | C21 | 108.1° | 109.3° |
| C20 | S24 | C23 | 98.3° | 91.1° |
| C20 | C21 | C22 | 112.3° | 114.3° |
| C20 | C21 | H211 | 123.9° | 122.8° |
| S24 | C23 | C22 | 106.2° | 110.0° |
| S24 | C23 | H231 | 126.9° | 125.0° |
| C21 | C22 | C23 | 115.2° | 115.3° |
| C22 | C21 | H211 | 123.9° | 122.9° |
| C21 | C22 | H221 | 122.4° | 122.4° |
| C23 | C22 | H221 | 122.4° | 122.4° |
| C22 | C23 | H231 | 126.9° | 125.0° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H032 | C03 | H033 | 109.4° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C16 | C13 | 178.8° | 180.0° |
| C15 | C14 | C16 | C17 | 179.7° | 180.0° |
| C15 | C14 | C13 | C12 | 179.2° | 180.0° |
| C15 | C14 | C13 | H131 | 0.8° | 0.3° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H153 | 120.0° | 119.9° |
| C14 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | C14 | C16 | H161 | 0.2° | 0.0° |
| C03 | C02 | C01 | C04 | 126.2° | 119.9° |
| C03 | C02 | C01 | H021 | 116.4° | 120.1° |
| C03 | C02 | C04 | H021 | 118.7° | 120.0° |
| C03 | C02 | C04 | C05 | 45.4° | 60.1° |
| C03 | C02 | C04 | C08 | 83.7° | 180.0° |
| C03 | C02 | C01 | H012 | 180.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 180.0° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C02 | C03 | H033 | H031 | 120.0° | 119.9° |
| C03 | C02 | C04 | H041 | 161.0° | 59.9° |
| C14 | C16 | C17 | H161 | 180.0° | 180.0° |
| C16 | C14 | C13 | C12 | 0.5° | 0.0° |
| C14 | C16 | C17 | C08 | 177.7° | 179.5° |
| C14 | C16 | C17 | C11 | 0.5° | 0.3° |
| C16 | C14 | C13 | H131 | 179.6° | 179.7° |
| C16 | C14 | C15 | H151 | 89.3° | 90.0° |
| C16 | C14 | C15 | H152 | 150.6° | 150.0° |
| C16 | C14 | C15 | H153 | 30.7° | 30.0° |
| C13 | C14 | C16 | C17 | 1.0° | 0.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.5° | 0.3° |
| C13 | C14 | C15 | H151 | 89.4° | 90.0° |
| C13 | C14 | C15 | H152 | 30.6° | 30.0° |
| C13 | C14 | C15 | H153 | 150.6° | 150.0° |
| C14 | C13 | C12 | H121 | 179.5° | 179.8° |
| C13 | C14 | C16 | H161 | 179.0° | 180.0° |
| C16 | C17 | C08 | C11 | 178.4° | 179.3° |
| C16 | C17 | C08 | C04 | 3.5° | 0.7° |
| C16 | C17 | C11 | C12 | 0.5° | 0.6° |
| C16 | C17 | C08 | C09 | 179.4° | 179.3° |
| C16 | C17 | C11 | O10 | 179.5° | 179.4° |
| C01 | C02 | C04 | H021 | 117.1° | 120.0° |
| C01 | C02 | C04 | C05 | 78.9° | 180.0° |
| C01 | C02 | C04 | C08 | 152.0° | 60.1° |
| C02 | C01 | H012 | H013 | 120.0° | 119.9° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H032 | 180.0° | 60.0° |
| C01 | C02 | C03 | H033 | 60.0° | 180.0° |
| C01 | C02 | C03 | H031 | 60.0° | 60.1° |
| C01 | C02 | C04 | H041 | 36.7° | 60.0° |
| C02 | C04 | C05 | O06 | 55.9° | 0.1° |
| C02 | C04 | C08 | C17 | 77.1° | 120.0° |
| C02 | C04 | C05 | C08 | 132.4° | 119.9° |
| C02 | C04 | C05 | H041 | 115.5° | 120.1° |
| C02 | C04 | C05 | O07 | 124.4° | 180.0° |
| C02 | C04 | C08 | H041 | 115.5° | 120.1° |
| C02 | C04 | C08 | C09 | 106.2° | 59.9° |
| C04 | C02 | C01 | H012 | 53.8° | 60.0° |
| C04 | C02 | C01 | H013 | 66.1° | 179.9° |
| C04 | C02 | C01 | H011 | 173.9° | 60.0° |
| C04 | C02 | C03 | H032 | 54.7° | 59.9° |
| C04 | C02 | C03 | H033 | 174.7° | 60.1° |
| C04 | C02 | C03 | H031 | 65.3° | 180.0° |
| O06 | C05 | C04 | O07 | 179.7° | 180.0° |
| O06 | C05 | C04 | C08 | 76.5° | 120.0° |
| O06 | C05 | C04 | H041 | 171.4° | 120.0° |
| O06 | C05 | O07 | H1 | 0.0° | 0.0° |
| C13 | C12 | C11 | C17 | 1.0° | 0.5° |
| C13 | C12 | C11 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | O10 | 179.0° | 179.4° |
| C17 | C08 | C04 | C05 | 54.9° | 120.0° |
| C17 | C08 | C04 | C09 | 176.7° | 180.0° |
| C08 | C17 | C11 | C12 | 179.2° | 180.0° |
| C08 | C17 | C11 | O10 | 0.8° | 0.0° |
| C17 | C08 | C09 | O10 | 1.0° | 0.0° |
| C17 | C08 | C09 | C18 | 179.3° | 180.0° |
| C17 | C08 | C04 | H041 | 167.3° | 0.0° |
| C08 | C17 | C16 | H161 | 2.3° | 0.5° |
| C11 | C17 | C08 | C04 | 178.1° | 180.0° |
| C17 | C11 | C12 | O10 | 180.0° | 180.0° |
| C11 | C17 | C08 | C09 | 1.0° | 0.0° |
| C17 | C11 | O10 | C09 | 0.2° | 0.0° |
| C17 | C11 | C12 | H121 | 179.0° | 179.5° |
| C11 | C17 | C16 | H161 | 179.5° | 179.7° |
| C05 | C04 | C08 | H041 | 112.4° | 120.0° |
| C05 | C04 | C08 | C09 | 121.8° | 60.0° |
| C05 | C04 | C02 | H021 | 164.1° | 60.0° |
| C04 | C05 | O07 | H1 | 179.7° | 180.0° |
| O07 | C05 | C04 | C08 | 103.2° | 60.0° |
| O07 | C05 | C04 | H041 | 8.9° | 60.0° |
| C04 | C08 | C09 | O10 | 178.4° | 180.0° |
| C04 | C08 | C09 | C18 | 1.9° | 0.0° |
| C08 | C04 | C02 | H021 | 35.0° | 60.0° |
| C12 | C11 | O10 | C09 | 179.8° | 180.0° |
| C11 | C12 | C13 | H131 | 179.4° | 180.0° |
| C08 | C09 | O10 | C11 | 0.5° | 0.0° |
| C08 | C09 | O10 | C18 | 179.7° | 180.0° |
| C08 | C09 | C18 | C19 | 159.8° | 93.2° |
| C09 | C08 | C04 | H041 | 9.3° | 180.0° |
| C11 | O10 | C09 | C18 | 179.8° | 180.0° |
| O10 | C11 | C12 | H121 | 1.0° | 0.5° |
| O10 | C09 | C18 | C19 | 20.5° | 86.8° |
| C09 | C18 | C19 | C20 | 96.0° | 180.0° |
| C18 | C19 | C20 | S24 | 34.2° | 93.2° |
| C18 | C19 | C20 | C21 | 146.5° | 87.1° |
| C19 | C20 | S24 | C21 | 179.4° | 179.8° |
| C19 | C20 | S24 | C23 | 179.1° | 179.7° |
| C19 | C20 | C21 | C22 | 179.3° | 179.7° |
| C19 | C20 | C21 | H211 | 0.7° | 0.2° |
| S24 | C20 | C21 | C22 | 0.1° | 0.0° |
| C20 | S24 | C23 | C22 | 0.5° | 0.1° |
| S24 | C20 | C21 | H211 | 179.9° | 180.0° |
| C20 | S24 | C23 | H231 | 179.5° | 180.0° |
| C21 | C20 | S24 | C23 | 0.4° | 0.1° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C20 | C21 | C22 | H221 | 179.7° | 179.9° |
| S24 | C23 | C22 | C21 | 0.6° | 0.0° |
| S24 | C23 | C22 | H231 | 180.0° | 180.0° |
| S24 | C23 | C22 | H221 | 179.5° | 180.0° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | H231 | 179.5° | 180.0° |
| C23 | C22 | C21 | H211 | 179.7° | 179.9° |
| H131 | C13 | C12 | H121 | 0.6° | 0.1° |
| H151 | C15 | H152 | H153 | 120.0° | 120.1° |
| H211 | C21 | C22 | H221 | 0.3° | 0.0° |
| H221 | C22 | C23 | H231 | 0.5° | 0.1° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 63.6° | 180.0° |
| H013 | C01 | C02 | H021 | 176.4° | 60.1° |
| H011 | C01 | C02 | H021 | 56.4° | 60.0° |
| H021 | C02 | C03 | H032 | 63.9° | 179.9° |
| H021 | C02 | C03 | H033 | 56.0° | 59.9° |
| H021 | C02 | C03 | H031 | 176.0° | 60.0° |
| H021 | C02 | C04 | H041 | 80.4° | 180.0° |
| H032 | C03 | H033 | H031 | 120.0° | 120.0° |
