W95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | O12 | doub | 1.21Å | 1.25Å | |
| C07 | O14 | sing | 1.34Å | 1.23Å | |
| C02 | C07 | sing | 1.51Å | 1.54Å | |
| C02 | C03 | sing | 1.53Å | 1.47Å | |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| C01 | C03 | sing | 1.53Å | 1.52Å | |
| C01 | C04 | sing | 1.51Å | 1.52Å | |
| C04 | O10 | doub | 1.21Å | 1.22Å | |
| C04 | O06 | sing | 1.34Å | 1.34Å | |
| C05 | O06 | sing | 1.45Å | 1.46Å | |
| C05 | C11 | sing | 1.53Å | 1.52Å | |
| C05 | C08 | sing | 1.53Å | 1.51Å | |
| C16 | C11 | sing | 1.53Å | 1.52Å | |
| C16 | C19 | sing | 1.53Å | 1.55Å | |
| C16 | C15 | sing | 1.53Å | 1.49Å | |
| C15 | C09 | sing | 1.53Å | 1.55Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C08 | C13 | sing | 1.53Å | 1.58Å | |
| C13 | C18 | sing | 1.53Å | 1.57Å | |
| C13 | C17 | sing | 1.53Å | 1.56Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C05 | H05 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H2A | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H2C | sing | 1.09Å | 1.10Å | |
| C18 | H2D | sing | 1.09Å | 1.10Å | |
| C18 | H2B | sing | 1.09Å | 1.10Å | |
| C19 | H2E | sing | 1.09Å | 1.10Å | |
| C19 | H2F | sing | 1.09Å | 1.10Å | |
| C19 | H2G | sing | 1.09Å | 1.10Å | |
| C03 | H04 | sing | 1.09Å | 1.10Å | |
| C03 | H03 | sing | 1.09Å | 1.10Å | |
| C09 | H1A | sing | 1.09Å | 1.10Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C07 | O14 | 126.5° | 120.0° |
| O12 | C07 | C02 | 118.3° | 120.0° |
| O14 | C07 | C02 | 115.2° | 120.0° |
| C07 | O14 | H1 | 109.5° | 117.0° |
| C07 | C02 | C03 | 119.4° | 117.5° |
| C07 | C02 | C01 | 115.3° | 117.5° |
| C07 | C02 | H02 | 115.9° | 115.5° |
| C03 | C02 | C01 | 61.2° | 60.0° |
| C02 | C03 | C01 | 60.8° | 60.0° |
| C03 | C02 | H02 | 117.3° | 117.5° |
| C02 | C03 | H04 | 119.8° | 117.5° |
| C02 | C03 | H03 | 119.9° | 117.5° |
| C02 | C01 | C03 | 58.1° | 60.0° |
| C02 | C01 | C04 | 116.1° | 117.5° |
| C02 | C01 | H01 | 118.0° | 117.5° |
| C01 | C02 | H02 | 116.5° | 117.5° |
| C03 | C01 | C04 | 115.3° | 117.5° |
| C03 | C01 | H01 | 117.9° | 117.5° |
| C01 | C03 | H04 | 119.9° | 117.6° |
| C01 | C03 | H03 | 119.9° | 117.5° |
| C01 | C04 | O10 | 120.0° | 120.0° |
| C01 | C04 | O06 | 115.2° | 120.0° |
| C04 | C01 | H01 | 117.8° | 115.6° |
| O10 | C04 | O06 | 124.6° | 120.0° |
| C04 | O06 | C05 | 118.6° | 117.0° |
| O06 | C05 | C11 | 105.8° | 109.4° |
| O06 | C05 | C08 | 108.3° | 109.5° |
| O06 | C05 | H05 | 110.8° | 109.5° |
| C11 | C05 | C08 | 111.7° | 109.5° |
| C05 | C11 | C16 | 108.9° | 109.4° |
| C11 | C05 | H05 | 109.9° | 109.5° |
| C05 | C11 | H11 | 109.6° | 109.5° |
| C05 | C11 | H12 | 109.6° | 109.5° |
| C05 | C08 | C09 | 108.4° | 109.5° |
| C05 | C08 | C13 | 110.2° | 109.5° |
| C08 | C05 | H05 | 110.1° | 109.5° |
| C05 | C08 | H08 | 107.4° | 109.5° |
| C11 | C16 | C19 | 108.4° | 109.5° |
| C11 | C16 | C15 | 112.3° | 109.5° |
| C16 | C11 | H11 | 109.6° | 109.4° |
| C16 | C11 | H12 | 109.6° | 109.5° |
| C11 | C16 | H17 | 108.3° | 109.5° |
| C19 | C16 | C15 | 111.3° | 109.5° |
| C19 | C16 | H17 | 107.8° | 109.5° |
| C16 | C19 | H2E | 109.5° | 109.4° |
| C16 | C19 | H2F | 109.5° | 109.5° |
| C16 | C19 | H2G | 109.5° | 109.5° |
| C16 | C15 | C09 | 111.5° | 109.5° |
| C16 | C15 | H15 | 108.9° | 109.5° |
| C16 | C15 | H16 | 108.9° | 109.4° |
| C15 | C16 | H17 | 108.6° | 109.4° |
| C15 | C09 | C08 | 110.1° | 109.5° |
| C09 | C15 | H15 | 108.9° | 109.5° |
| C09 | C15 | H16 | 109.0° | 109.5° |
| C15 | C09 | H1A | 109.3° | 109.5° |
| C15 | C09 | H09 | 109.3° | 109.5° |
| C09 | C08 | C13 | 116.7° | 109.5° |
| C08 | C09 | H1A | 109.3° | 109.5° |
| C08 | C09 | H09 | 109.3° | 109.4° |
| C09 | C08 | H08 | 107.2° | 109.5° |
| C08 | C13 | C18 | 112.5° | 109.4° |
| C08 | C13 | C17 | 112.8° | 109.4° |
| C08 | C13 | H13 | 108.1° | 109.5° |
| C13 | C08 | H08 | 106.5° | 109.4° |
| C18 | C13 | C17 | 106.7° | 109.5° |
| C18 | C13 | H13 | 108.2° | 109.5° |
| C13 | C18 | H2C | 109.5° | 109.5° |
| C13 | C18 | H2D | 109.5° | 109.5° |
| C13 | C18 | H2B | 109.4° | 109.4° |
| C17 | C13 | H13 | 108.3° | 109.5° |
| C13 | C17 | H19 | 109.5° | 109.5° |
| C13 | C17 | H2A | 109.5° | 109.5° |
| C13 | C17 | H18 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.4° |
| H19 | C17 | H2A | 109.5° | 109.4° |
| H19 | C17 | H18 | 109.5° | 109.5° |
| H2A | C17 | H18 | 109.5° | 109.5° |
| H2C | C18 | H2D | 109.4° | 109.5° |
| H2C | C18 | H2B | 109.5° | 109.5° |
| H2D | C18 | H2B | 109.4° | 109.5° |
| H2E | C19 | H2F | 109.4° | 109.5° |
| H2E | C19 | H2G | 109.5° | 109.5° |
| H2F | C19 | H2G | 109.4° | 109.5° |
| H04 | C03 | H03 | 109.5° | 115.5° |
| H1A | C09 | H09 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C07 | O14 | C02 | 177.5° | 180.0° |
| O12 | C07 | C02 | C03 | 39.3° | 68.6° |
| O12 | C07 | C02 | C01 | 30.4° | 0.0° |
| O12 | C07 | C02 | H02 | 171.5° | 145.7° |
| O12 | C07 | O14 | H1 | 0.0° | 0.0° |
| O14 | C07 | C02 | C03 | 143.0° | 111.4° |
| O14 | C07 | C02 | C01 | 147.3° | 180.0° |
| O14 | C07 | C02 | H02 | 6.2° | 34.3° |
| C07 | C02 | C03 | C01 | 104.5° | 107.5° |
| C07 | C02 | C03 | H02 | 148.7° | 145.0° |
| C07 | C02 | C01 | H02 | 140.9° | 145.0° |
| C07 | C02 | C01 | C04 | 144.2° | 145.0° |
| C07 | C02 | C01 | H01 | 4.0° | 0.0° |
| C02 | C07 | O14 | H1 | 177.5° | 180.0° |
| C07 | C02 | C03 | H04 | 145.8° | 0.1° |
| C07 | C02 | C03 | H03 | 5.2° | 145.0° |
| C03 | C02 | C01 | H02 | 108.1° | 107.5° |
| C02 | C03 | C01 | H04 | 109.7° | 107.5° |
| C02 | C03 | C01 | H03 | 109.7° | 107.5° |
| C03 | C02 | C01 | C04 | 104.7° | 107.5° |
| C03 | C02 | C01 | H01 | 107.0° | 107.5° |
| C02 | C03 | H04 | H03 | 144.3° | 145.7° |
| C02 | C01 | C04 | H01 | 148.3° | 145.7° |
| C02 | C01 | C04 | O10 | 164.8° | 0.0° |
| C02 | C01 | C04 | O06 | 20.0° | 180.0° |
| C03 | C01 | C04 | H01 | 146.6° | 145.7° |
| C03 | C01 | C04 | O10 | 130.1° | 68.6° |
| C03 | C01 | C04 | O06 | 45.1° | 111.4° |
| C01 | C03 | H04 | H03 | 144.3° | 145.7° |
| C01 | C04 | O10 | O06 | 174.7° | 180.0° |
| C01 | C04 | O06 | C05 | 178.0° | 180.0° |
| C04 | C01 | C02 | H02 | 3.3° | 0.0° |
| C04 | C01 | C03 | H04 | 3.4° | 145.0° |
| C04 | C01 | C03 | H03 | 144.1° | 0.0° |
| O10 | C04 | O06 | C05 | 7.0° | 0.0° |
| O10 | C04 | C01 | H01 | 16.5° | 145.7° |
| C04 | O06 | C05 | C11 | 111.0° | 90.0° |
| C04 | O06 | C05 | C08 | 129.1° | 150.0° |
| O06 | C04 | C01 | H01 | 168.3° | 34.3° |
| C04 | O06 | C05 | H05 | 8.2° | 30.0° |
| O06 | C05 | C11 | C08 | 117.7° | 120.0° |
| O06 | C05 | C11 | H05 | 119.7° | 120.0° |
| O06 | C05 | C08 | H05 | 121.3° | 120.0° |
| O06 | C05 | C11 | C16 | 177.5° | 180.0° |
| O06 | C05 | C08 | C09 | 178.1° | 180.0° |
| O06 | C05 | C08 | C13 | 53.1° | 60.0° |
| O06 | C05 | C11 | H11 | 57.6° | 60.0° |
| O06 | C05 | C11 | H12 | 62.6° | 60.0° |
| O06 | C05 | C08 | H08 | 62.6° | 60.0° |
| C11 | C05 | C08 | H05 | 122.5° | 120.0° |
| C05 | C11 | C16 | H11 | 119.9° | 120.0° |
| C05 | C11 | C16 | H12 | 119.9° | 120.0° |
| C05 | C11 | C16 | C19 | 178.7° | 180.0° |
| C05 | C11 | C16 | C15 | 55.3° | 60.0° |
| C11 | C05 | C08 | C09 | 61.8° | 60.0° |
| C11 | C05 | C08 | C13 | 169.3° | 179.9° |
| C05 | C11 | H11 | H12 | 120.3° | 120.1° |
| C05 | C11 | C16 | H17 | 64.6° | 60.0° |
| C11 | C05 | C08 | H08 | 53.7° | 60.0° |
| C08 | C05 | C11 | C16 | 59.8° | 60.0° |
| C05 | C08 | C09 | C15 | 57.8° | 60.0° |
| C05 | C08 | C09 | C13 | 125.1° | 120.0° |
| C05 | C08 | C09 | H08 | 115.7° | 120.0° |
| C05 | C08 | C13 | H08 | 116.2° | 120.0° |
| C05 | C08 | C13 | C18 | 165.5° | 64.7° |
| C05 | C08 | C13 | C17 | 73.7° | 175.3° |
| C08 | C05 | C11 | H11 | 60.1° | 59.9° |
| C08 | C05 | C11 | H12 | 179.7° | 180.0° |
| C05 | C08 | C13 | H13 | 46.0° | 55.3° |
| C05 | C08 | C09 | H1A | 177.9° | 180.0° |
| C05 | C08 | C09 | H09 | 62.3° | 60.0° |
| C11 | C16 | C19 | C15 | 124.0° | 120.0° |
| C11 | C16 | C19 | H17 | 117.0° | 120.0° |
| C11 | C16 | C15 | H17 | 119.7° | 120.0° |
| C11 | C16 | C15 | C09 | 53.9° | 60.0° |
| C16 | C11 | C05 | H05 | 62.8° | 60.0° |
| C16 | C11 | H11 | H12 | 120.3° | 120.0° |
| C11 | C16 | C15 | H15 | 66.4° | 60.1° |
| C11 | C16 | C15 | H16 | 174.2° | 180.0° |
| C11 | C16 | C19 | H2E | 180.0° | 60.0° |
| C11 | C16 | C19 | H2F | 60.0° | 180.0° |
| C11 | C16 | C19 | H2G | 60.0° | 60.0° |
| C19 | C16 | C15 | H17 | 118.5° | 120.0° |
| C19 | C16 | C15 | C09 | 175.6° | 180.0° |
| C19 | C16 | C11 | H11 | 58.8° | 60.0° |
| C19 | C16 | C11 | H12 | 61.4° | 60.0° |
| C19 | C16 | C15 | H15 | 55.4° | 59.9° |
| C19 | C16 | C15 | H16 | 64.0° | 60.0° |
| C16 | C19 | H2E | H2F | 120.0° | 120.0° |
| C16 | C19 | H2E | H2G | 120.0° | 120.0° |
| C16 | C19 | H2F | H2G | 120.0° | 120.0° |
| C16 | C15 | C09 | H15 | 120.3° | 120.0° |
| C16 | C15 | C09 | H16 | 120.3° | 120.0° |
| C16 | C15 | C09 | C08 | 54.9° | 60.0° |
| C15 | C16 | C11 | H11 | 64.6° | 60.0° |
| C15 | C16 | C11 | H12 | 175.2° | 180.0° |
| C16 | C15 | H15 | H16 | 119.0° | 119.9° |
| C15 | C16 | C19 | H2E | 55.9° | 180.0° |
| C15 | C16 | C19 | H2F | 64.1° | 60.0° |
| C15 | C16 | C19 | H2G | 176.0° | 60.0° |
| C16 | C15 | C09 | H1A | 175.0° | 180.0° |
| C16 | C15 | C09 | H09 | 65.2° | 60.0° |
| C15 | C09 | C08 | H1A | 120.1° | 120.0° |
| C15 | C09 | C08 | H09 | 120.1° | 119.9° |
| C15 | C09 | C08 | C13 | 177.1° | 180.0° |
| C09 | C15 | H15 | H16 | 119.1° | 120.0° |
| C09 | C15 | C16 | H17 | 65.9° | 60.0° |
| C15 | C09 | H1A | H09 | 119.7° | 120.0° |
| C15 | C09 | C08 | H08 | 57.9° | 60.0° |
| C09 | C08 | C13 | H08 | 119.6° | 120.0° |
| C09 | C08 | C13 | C18 | 70.3° | 55.4° |
| C09 | C08 | C13 | C17 | 50.5° | 64.6° |
| C09 | C08 | C05 | H05 | 60.6° | 60.0° |
| C09 | C08 | C13 | H13 | 170.2° | 175.4° |
| C08 | C09 | C15 | H15 | 65.4° | 60.1° |
| C08 | C09 | C15 | H16 | 175.2° | 180.0° |
| C08 | C09 | H1A | H09 | 119.7° | 120.0° |
| C08 | C13 | C18 | C17 | 124.3° | 120.0° |
| C08 | C13 | C18 | H13 | 119.3° | 120.0° |
| C08 | C13 | C17 | H13 | 119.6° | 120.0° |
| C13 | C08 | C05 | H05 | 68.2° | 60.0° |
| C08 | C13 | C17 | H19 | 180.0° | 174.3° |
| C08 | C13 | C17 | H2A | 60.0° | 54.4° |
| C08 | C13 | C17 | H18 | 60.0° | 65.7° |
| C08 | C13 | C18 | H2C | 180.0° | 180.0° |
| C08 | C13 | C18 | H2D | 60.0° | 60.0° |
| C08 | C13 | C18 | H2B | 60.0° | 60.0° |
| C13 | C08 | C09 | H1A | 57.0° | 60.0° |
| C13 | C08 | C09 | H09 | 62.7° | 60.0° |
| C18 | C13 | C17 | H13 | 116.3° | 120.0° |
| C18 | C13 | C17 | H19 | 55.9° | 65.7° |
| C18 | C13 | C17 | H2A | 64.1° | 174.3° |
| C18 | C13 | C17 | H18 | 175.9° | 54.3° |
| C13 | C18 | H2C | H2D | 120.0° | 120.0° |
| C13 | C18 | H2C | H2B | 120.0° | 120.0° |
| C13 | C18 | H2D | H2B | 120.0° | 120.0° |
| C18 | C13 | C08 | H08 | 49.3° | 175.3° |
| C13 | C17 | H19 | H2A | 120.0° | 120.0° |
| C13 | C17 | H19 | H18 | 120.0° | 120.0° |
| C13 | C17 | H2A | H18 | 120.0° | 120.0° |
| C17 | C13 | C18 | H2C | 55.7° | 60.0° |
| C17 | C13 | C18 | H2D | 175.7° | 60.0° |
| C17 | C13 | C18 | H2B | 64.3° | 180.0° |
| C17 | C13 | C08 | H08 | 170.1° | 55.4° |
| H01 | C01 | C02 | H02 | 144.9° | 145.1° |
| H01 | C01 | C03 | H04 | 143.1° | 0.0° |
| H01 | C01 | C03 | H03 | 2.4° | 145.0° |
| H02 | C02 | C03 | H04 | 2.9° | 144.9° |
| H02 | C02 | C03 | H03 | 143.6° | 0.0° |
| H05 | C05 | C11 | H11 | 177.3° | 179.9° |
| H05 | C05 | C11 | H12 | 57.1° | 60.0° |
| H05 | C05 | C08 | H08 | 176.1° | 180.0° |
| H11 | C11 | C16 | H17 | 175.5° | 180.0° |
| H12 | C11 | C16 | H17 | 55.4° | 60.0° |
| H13 | C13 | C17 | H19 | 60.4° | 54.3° |
| H13 | C13 | C17 | H2A | 179.6° | 65.7° |
| H13 | C13 | C17 | H18 | 59.6° | 174.3° |
| H13 | C13 | C18 | H2C | 60.7° | 60.0° |
| H13 | C13 | C18 | H2D | 59.4° | 180.0° |
| H13 | C13 | C18 | H2B | 179.3° | 60.0° |
| H13 | C13 | C08 | H08 | 70.2° | 64.6° |
| H15 | C15 | C16 | H17 | 173.9° | 179.9° |
| H15 | C15 | C09 | H1A | 54.7° | 60.0° |
| H15 | C15 | C09 | H09 | 174.5° | 180.0° |
| H16 | C15 | C16 | H17 | 54.5° | 60.0° |
| H16 | C15 | C09 | H1A | 64.7° | 60.0° |
| H16 | C15 | C09 | H09 | 55.1° | 60.1° |
| H17 | C16 | C19 | H2E | 63.0° | 60.0° |
| H17 | C16 | C19 | H2F | 177.0° | 60.0° |
| H17 | C16 | C19 | H2G | 57.0° | 180.0° |
| H19 | C17 | H2A | H18 | 120.0° | 120.0° |
| H2C | C18 | H2D | H2B | 120.0° | 120.0° |
| H2E | C19 | H2F | H2G | 120.0° | 120.0° |
| H1A | C09 | C08 | H08 | 62.2° | 60.0° |
| H09 | C09 | C08 | H08 | 178.0° | 180.0° |
