X3M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C15 | doub | 1.21Å | 1.26Å | |
| C15 | C14 | sing | 1.51Å | 1.54Å | |
| C15 | O17 | sing | 1.34Å | 1.25Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| O19 | C18 | doub | 1.21Å | 1.25Å | |
| C18 | O20 | sing | 1.34Å | 1.26Å | |
| C18 | C13 | sing | 1.51Å | 1.56Å | |
| O21 | C13 | sing | 1.43Å | 1.39Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C08 | sing | 1.51Å | 1.50Å | |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C02 | sing | 1.51Å | 1.49Å | |
| C02 | C04 | sing | 1.53Å | 1.51Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å | |
| O20 | H2 | sing | 0.97Å | 0.95Å | |
| O21 | H211 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C15 | C14 | 118.2° | 120.0° |
| O16 | C15 | O17 | 124.1° | 120.0° |
| C14 | C15 | O17 | 117.7° | 120.0° |
| C15 | C14 | C13 | 115.9° | 109.5° |
| C15 | C14 | H141 | 107.9° | 109.5° |
| C15 | C14 | H142 | 107.9° | 109.5° |
| C15 | O17 | H1 | 109.5° | 117.0° |
| C14 | C13 | C18 | 109.6° | 109.5° |
| C14 | C13 | O21 | 108.4° | 109.5° |
| C14 | C13 | C12 | 112.4° | 109.5° |
| C13 | C14 | H141 | 107.9° | 109.4° |
| C13 | C14 | H142 | 107.8° | 109.4° |
| O19 | C18 | O20 | 125.1° | 120.0° |
| O19 | C18 | C13 | 117.7° | 120.0° |
| O20 | C18 | C13 | 117.2° | 120.0° |
| C18 | O20 | H2 | 109.5° | 117.0° |
| C18 | C13 | O21 | 111.2° | 109.4° |
| C18 | C13 | C12 | 107.6° | 109.5° |
| O21 | C13 | C12 | 107.7° | 109.5° |
| C13 | O21 | H211 | 109.5° | 114.0° |
| C13 | C12 | C11 | 118.0° | 109.5° |
| C13 | C12 | H122 | 107.3° | 109.5° |
| C13 | C12 | H121 | 107.3° | 109.4° |
| C12 | C11 | C08 | 117.5° | 109.5° |
| C12 | C11 | H112 | 107.5° | 109.4° |
| C12 | C11 | H111 | 107.5° | 109.4° |
| C11 | C12 | H122 | 107.3° | 109.5° |
| C11 | C12 | H121 | 107.3° | 109.5° |
| C11 | C08 | C07 | 122.9° | 120.0° |
| C11 | C08 | C09 | 121.1° | 120.0° |
| C08 | C11 | H112 | 107.4° | 109.5° |
| C08 | C11 | H111 | 107.4° | 109.5° |
| C07 | C08 | C09 | 116.0° | 120.0° |
| C08 | C07 | C06 | 121.6° | 120.0° |
| C08 | C07 | H071 | 119.2° | 120.0° |
| C08 | C09 | C10 | 122.4° | 120.0° |
| C08 | C09 | H091 | 118.8° | 120.0° |
| C07 | C06 | C05 | 122.3° | 120.0° |
| C07 | C06 | H061 | 118.9° | 120.0° |
| C06 | C07 | H071 | 119.2° | 120.0° |
| C09 | C10 | C05 | 121.4° | 120.0° |
| C09 | C10 | H101 | 119.3° | 120.0° |
| C10 | C09 | H091 | 118.8° | 120.0° |
| C06 | C05 | C10 | 116.4° | 120.0° |
| C06 | C05 | C02 | 120.7° | 120.0° |
| C05 | C06 | H061 | 118.9° | 120.0° |
| C10 | C05 | C02 | 122.9° | 120.0° |
| C05 | C10 | H101 | 119.3° | 120.0° |
| C05 | C02 | C04 | 110.0° | 109.5° |
| C05 | C02 | C03 | 113.4° | 109.5° |
| C05 | C02 | C01 | 112.1° | 109.5° |
| C04 | C02 | C03 | 106.7° | 109.5° |
| C04 | C02 | C01 | 106.5° | 109.5° |
| C02 | C04 | H043 | 109.5° | 109.5° |
| C02 | C04 | H042 | 109.5° | 109.4° |
| C02 | C04 | H041 | 109.4° | 109.5° |
| C03 | C02 | C01 | 107.7° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.4° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H033 | C03 | H032 | 109.5° | 109.5° |
| H033 | C03 | H031 | 109.4° | 109.4° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H043 | C04 | H042 | 109.4° | 109.5° |
| H043 | C04 | H041 | 109.5° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C15 | C14 | O17 | 179.8° | 179.9° |
| O16 | C15 | C14 | C13 | 163.1° | 0.0° |
| O16 | C15 | C14 | H141 | 75.9° | 119.9° |
| O16 | C15 | C14 | H142 | 42.2° | 120.0° |
| O16 | C15 | O17 | H1 | 0.0° | 0.1° |
| C15 | C14 | C13 | H141 | 121.0° | 120.0° |
| C15 | C14 | C13 | H142 | 120.9° | 120.0° |
| C15 | C14 | C13 | C18 | 159.9° | 60.0° |
| C15 | C14 | C13 | O21 | 38.4° | 60.0° |
| C15 | C14 | C13 | C12 | 80.5° | 180.0° |
| C15 | C14 | H141 | H142 | 117.1° | 120.1° |
| C14 | C15 | O17 | H1 | 179.8° | 180.0° |
| O17 | C15 | C14 | C13 | 16.7° | 180.0° |
| O17 | C15 | C14 | H141 | 104.3° | 60.0° |
| O17 | C15 | C14 | H142 | 137.6° | 60.1° |
| C14 | C13 | C18 | O19 | 44.9° | 120.0° |
| C14 | C13 | C18 | O20 | 135.3° | 60.0° |
| C14 | C13 | C18 | O21 | 119.8° | 120.0° |
| C14 | C13 | C18 | C12 | 122.5° | 120.0° |
| C14 | C13 | O21 | C12 | 121.8° | 120.0° |
| C14 | C13 | C12 | C11 | 42.2° | 175.0° |
| C14 | C13 | C12 | H122 | 163.5° | 65.0° |
| C14 | C13 | C12 | H121 | 78.9° | 55.0° |
| C13 | C14 | H141 | H142 | 117.1° | 120.0° |
| C14 | C13 | O21 | H211 | 180.0° | 59.9° |
| O19 | C18 | O20 | C13 | 179.7° | 180.0° |
| O19 | C18 | C13 | O21 | 164.8° | 0.0° |
| O19 | C18 | C13 | C12 | 77.6° | 120.0° |
| O19 | C18 | O20 | H2 | 0.0° | 0.0° |
| O20 | C18 | C13 | O21 | 15.5° | 180.0° |
| O20 | C18 | C13 | C12 | 102.2° | 60.0° |
| C18 | C13 | O21 | C12 | 117.7° | 120.0° |
| C18 | C13 | C12 | C11 | 163.0° | 55.0° |
| C18 | C13 | C12 | H122 | 75.7° | 175.0° |
| C18 | C13 | C12 | H121 | 41.9° | 65.0° |
| C18 | C13 | C14 | H141 | 38.9° | 60.0° |
| C18 | C13 | C14 | H142 | 79.2° | 180.0° |
| C13 | C18 | O20 | H2 | 179.8° | 179.9° |
| C18 | C13 | O21 | H211 | 59.5° | 180.0° |
| O21 | C13 | C12 | C11 | 77.0° | 65.0° |
| O21 | C13 | C12 | H122 | 44.2° | 55.1° |
| O21 | C13 | C12 | H121 | 161.8° | 175.1° |
| O21 | C13 | C14 | H141 | 82.6° | 180.0° |
| O21 | C13 | C14 | H142 | 159.3° | 60.0° |
| C13 | C12 | C11 | H122 | 121.2° | 120.0° |
| C13 | C12 | C11 | H121 | 121.2° | 119.9° |
| C13 | C12 | C11 | C08 | 179.8° | 180.0° |
| C13 | C12 | C11 | H112 | 59.0° | 60.0° |
| C13 | C12 | C11 | H111 | 58.6° | 60.0° |
| C13 | C12 | H122 | H121 | 116.2° | 119.9° |
| C12 | C13 | C14 | H141 | 158.5° | 60.0° |
| C12 | C13 | C14 | H142 | 40.4° | 60.0° |
| C12 | C13 | O21 | H211 | 58.2° | 60.1° |
| C12 | C11 | C08 | H112 | 121.2° | 120.0° |
| C12 | C11 | C08 | H111 | 121.2° | 120.0° |
| C12 | C11 | C08 | C07 | 149.5° | 90.0° |
| C12 | C11 | C08 | C09 | 30.6° | 89.7° |
| C12 | C11 | H112 | H111 | 116.4° | 120.0° |
| C11 | C12 | H122 | H121 | 116.1° | 120.0° |
| C11 | C08 | C07 | C09 | 179.9° | 179.7° |
| C11 | C08 | C07 | C06 | 179.8° | 180.0° |
| C11 | C08 | C09 | C10 | 179.8° | 179.7° |
| C08 | C11 | H112 | H111 | 116.3° | 120.0° |
| C08 | C11 | C12 | H122 | 58.6° | 60.0° |
| C08 | C11 | C12 | H121 | 59.0° | 60.1° |
| C11 | C08 | C07 | H071 | 0.2° | 0.0° |
| C11 | C08 | C09 | H091 | 0.2° | 0.0° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.0° | 0.6° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C07 | C08 | C11 | H112 | 89.3° | 30.0° |
| C07 | C08 | C11 | H111 | 28.4° | 150.1° |
| C08 | C07 | C06 | H061 | 179.9° | 180.0° |
| C07 | C08 | C09 | H091 | 179.9° | 179.7° |
| C09 | C08 | C07 | C06 | 0.1° | 0.3° |
| C08 | C09 | C10 | H091 | 180.0° | 179.7° |
| C08 | C09 | C10 | C05 | 0.1° | 0.5° |
| C09 | C08 | C11 | H112 | 90.6° | 150.3° |
| C09 | C08 | C11 | H111 | 151.8° | 30.3° |
| C08 | C09 | C10 | H101 | 179.9° | 179.7° |
| C09 | C08 | C07 | H071 | 180.0° | 179.7° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C10 | 0.1° | 0.1° |
| C07 | C06 | C05 | C02 | 179.9° | 180.0° |
| C09 | C10 | C05 | C06 | 0.1° | 0.2° |
| C09 | C10 | C05 | H101 | 180.0° | 179.8° |
| C09 | C10 | C05 | C02 | 179.8° | 179.7° |
| C06 | C05 | C10 | C02 | 179.7° | 179.9° |
| C06 | C05 | C02 | C04 | 46.1° | 119.9° |
| C06 | C05 | C02 | C03 | 165.6° | 0.1° |
| C06 | C05 | C02 | C01 | 72.2° | 120.0° |
| C06 | C05 | C10 | H101 | 179.9° | 180.0° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C10 | C05 | C02 | C04 | 133.6° | 60.0° |
| C10 | C05 | C02 | C03 | 14.1° | 180.0° |
| C10 | C05 | C02 | C01 | 108.1° | 60.1° |
| C10 | C05 | C06 | H061 | 179.9° | 179.9° |
| C05 | C10 | C09 | H091 | 179.9° | 179.8° |
| C05 | C02 | C04 | C03 | 123.5° | 120.0° |
| C05 | C02 | C04 | C01 | 121.7° | 120.0° |
| C05 | C02 | C03 | C01 | 124.6° | 120.0° |
| C02 | C05 | C10 | H101 | 0.2° | 0.1° |
| C05 | C02 | C01 | H013 | 180.0° | 180.0° |
| C05 | C02 | C01 | H012 | 60.0° | 60.0° |
| C05 | C02 | C01 | H011 | 60.0° | 60.0° |
| C05 | C02 | C03 | H033 | 180.0° | 60.0° |
| C05 | C02 | C03 | H032 | 60.0° | 60.0° |
| C05 | C02 | C03 | H031 | 60.0° | 180.0° |
| C05 | C02 | C04 | H043 | 180.0° | 180.0° |
| C05 | C02 | C04 | H042 | 60.0° | 60.0° |
| C05 | C02 | C04 | H041 | 60.0° | 60.0° |
| C02 | C05 | C06 | H061 | 0.2° | 0.0° |
| C04 | C02 | C03 | C01 | 114.0° | 120.0° |
| C04 | C02 | C01 | H013 | 59.6° | 60.0° |
| C04 | C02 | C01 | H012 | 60.4° | 180.0° |
| C04 | C02 | C01 | H011 | 179.6° | 60.0° |
| C04 | C02 | C03 | H033 | 58.6° | 59.9° |
| C04 | C02 | C03 | H032 | 178.6° | 180.0° |
| C04 | C02 | C03 | H031 | 61.4° | 60.0° |
| C02 | C04 | H043 | H042 | 120.0° | 120.0° |
| C02 | C04 | H043 | H041 | 120.0° | 120.0° |
| C02 | C04 | H042 | H041 | 120.0° | 120.0° |
| C03 | C02 | C01 | H013 | 54.5° | 60.0° |
| C03 | C02 | C01 | H012 | 174.6° | 60.0° |
| C03 | C02 | C01 | H011 | 65.4° | 180.0° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | C03 | H033 | H031 | 120.0° | 119.9° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C03 | C02 | C04 | H043 | 56.5° | 60.0° |
| C03 | C02 | C04 | H042 | 63.5° | 180.0° |
| C03 | C02 | C04 | H041 | 176.5° | 60.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | C03 | H033 | 55.4° | 180.0° |
| C01 | C02 | C03 | H032 | 64.6° | 60.0° |
| C01 | C02 | C03 | H031 | 175.4° | 60.0° |
| C01 | C02 | C04 | H043 | 58.3° | 60.0° |
| C01 | C02 | C04 | H042 | 178.3° | 60.0° |
| C01 | C02 | C04 | H041 | 61.7° | 180.0° |
| H112 | C11 | C12 | H122 | 179.7° | 60.0° |
| H112 | C11 | C12 | H121 | 62.1° | 179.9° |
| H111 | C11 | C12 | H122 | 62.6° | 180.0° |
| H111 | C11 | C12 | H121 | 179.8° | 59.9° |
| H101 | C10 | C09 | H091 | 0.1° | 0.0° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H033 | C03 | H032 | H031 | 120.0° | 120.0° |
| H043 | C04 | H042 | H041 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.1° | 0.0° |
