89O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | sing | 1.44Å | 1.45Å | |
| O13 | C08 | sing | 1.35Å | 1.41Å | |
| C12 | O11 | sing | 1.44Å | 1.47Å | |
| C07 | C08 | doub | 1.38Å | 1.53Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.43Å | Aromatic |
| O29 | C01 | sing | 1.43Å | 1.35Å | |
| C01 | C06 | sing | 1.52Å | 1.61Å | |
| C01 | C02 | sing | 1.52Å | 1.55Å | |
| O11 | C09 | sing | 1.35Å | 1.42Å | |
| C06 | C05 | doub | 1.38Å | 1.62Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.56Å | Aromatic |
| C02 | C28 | sing | 1.54Å | 1.23Å | |
| C02 | C03 | sing | 1.56Å | 1.83Å | |
| C28 | O27 | sing | 1.47Å | 1.55Å | |
| C05 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C05 | C04 | sing | 1.52Å | 1.65Å | |
| C21 | O20 | sing | 1.43Å | 1.46Å | |
| C03 | C04 | sing | 1.51Å | 1.54Å | |
| C03 | C25 | sing | 1.50Å | 1.20Å | |
| C04 | C14 | sing | 1.51Å | 1.48Å | |
| O27 | C25 | sing | 1.35Å | 1.72Å | |
| C19 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.42Å | Aromatic |
| O20 | C18 | sing | 1.36Å | 1.42Å | |
| C25 | O26 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | sing | 1.38Å | 1.35Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | O22 | sing | 1.36Å | 1.45Å | |
| C16 | O23 | sing | 1.36Å | 1.40Å | |
| O23 | C24 | sing | 1.43Å | 1.41Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| O22 | H221 | sing | 0.97Å | 0.95Å | |
| O29 | H291 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O13 | C08 | 104.5° | 105.6° |
| O13 | C12 | O11 | 106.8° | 104.1° |
| O13 | C12 | H121 | 110.1° | 110.3° |
| O13 | C12 | H122 | 110.1° | 110.7° |
| O13 | C08 | C07 | 128.6° | 130.4° |
| O13 | C08 | C09 | 109.6° | 108.8° |
| C12 | O11 | C09 | 104.2° | 105.5° |
| O11 | C12 | H121 | 110.1° | 110.5° |
| O11 | C12 | H122 | 110.1° | 110.6° |
| C08 | C07 | C06 | 118.5° | 118.0° |
| C07 | C08 | C09 | 121.8° | 120.8° |
| C08 | C07 | H071 | 120.8° | 121.0° |
| C07 | C06 | C01 | 120.6° | 116.1° |
| C07 | C06 | C05 | 119.2° | 121.1° |
| C06 | C07 | H071 | 120.8° | 121.0° |
| C08 | C09 | O11 | 108.4° | 108.8° |
| C08 | C09 | C10 | 120.4° | 120.8° |
| O29 | C01 | C06 | 107.9° | 109.8° |
| O29 | C01 | C02 | 109.9° | 109.8° |
| O29 | C01 | H011 | 111.1° | 109.8° |
| C01 | O29 | H291 | 109.5° | 114.0° |
| C06 | C01 | C02 | 112.5° | 107.9° |
| C01 | C06 | C05 | 120.2° | 122.8° |
| C06 | C01 | H011 | 107.5° | 109.8° |
| C01 | C02 | C28 | 118.8° | 115.2° |
| C01 | C02 | C03 | 112.2° | 105.6° |
| C02 | C01 | H011 | 108.1° | 109.8° |
| C01 | C02 | H021 | 106.1° | 111.8° |
| O11 | C09 | C10 | 131.2° | 130.4° |
| C06 | C05 | C10 | 122.0° | 121.2° |
| C06 | C05 | C04 | 123.9° | 122.7° |
| C09 | C10 | C05 | 118.1° | 118.0° |
| C09 | C10 | H101 | 121.0° | 121.0° |
| C28 | C02 | C03 | 104.7° | 98.5° |
| C02 | C28 | O27 | 102.1° | 103.0° |
| C02 | C28 | H281 | 111.3° | 110.7° |
| C02 | C28 | H282 | 111.3° | 110.9° |
| C28 | C02 | H021 | 110.5° | 112.0° |
| C02 | C03 | C04 | 112.6° | 106.1° |
| C02 | C03 | C25 | 106.9° | 101.7° |
| C03 | C02 | H021 | 103.5° | 112.9° |
| C02 | C03 | H031 | 102.6° | 110.5° |
| C28 | O27 | C25 | 105.1° | 110.8° |
| O27 | C28 | H281 | 111.3° | 110.7° |
| O27 | C28 | H282 | 111.3° | 110.7° |
| C10 | C05 | C04 | 114.1° | 116.1° |
| C05 | C10 | H101 | 121.0° | 121.0° |
| C05 | C04 | C03 | 111.8° | 107.9° |
| C05 | C04 | C14 | 109.4° | 109.8° |
| C05 | C04 | H041 | 105.9° | 109.8° |
| C21 | O20 | C18 | 118.3° | 117.0° |
| O20 | C21 | H213 | 109.5° | 109.4° |
| O20 | C21 | H211 | 109.5° | 109.5° |
| O20 | C21 | H212 | 109.5° | 109.5° |
| C04 | C03 | C25 | 118.8° | 116.7° |
| C03 | C04 | C14 | 114.4° | 109.8° |
| C04 | C03 | H031 | 105.2° | 110.3° |
| C03 | C04 | H041 | 107.2° | 109.8° |
| C03 | C25 | O27 | 104.0° | 108.3° |
| C03 | C25 | O26 | 128.2° | 125.8° |
| C25 | C03 | H031 | 109.6° | 111.0° |
| C04 | C14 | C19 | 122.1° | 119.9° |
| C04 | C14 | C15 | 118.3° | 119.9° |
| C14 | C04 | H041 | 107.8° | 109.8° |
| O27 | C25 | O26 | 127.8° | 125.9° |
| C14 | C19 | C18 | 120.1° | 120.1° |
| C19 | C14 | C15 | 119.6° | 120.2° |
| C14 | C19 | H191 | 120.0° | 119.9° |
| C19 | C18 | O20 | 120.7° | 120.0° |
| C19 | C18 | C17 | 119.8° | 119.9° |
| C18 | C19 | H191 | 120.0° | 120.0° |
| O20 | C18 | C17 | 119.5° | 120.1° |
| C14 | C15 | C16 | 120.8° | 120.1° |
| C14 | C15 | H151 | 119.6° | 120.0° |
| C18 | C17 | C16 | 120.1° | 119.9° |
| C18 | C17 | O22 | 120.4° | 120.0° |
| C15 | C16 | C17 | 119.6° | 119.9° |
| C15 | C16 | O23 | 119.8° | 120.0° |
| C16 | C15 | H151 | 119.6° | 120.0° |
| C16 | C17 | O22 | 119.4° | 120.1° |
| C17 | C16 | O23 | 120.6° | 120.0° |
| C17 | O22 | H221 | 109.5° | 114.0° |
| C16 | O23 | C24 | 113.9° | 117.0° |
| O23 | C24 | H242 | 109.5° | 109.4° |
| O23 | C24 | H243 | 109.5° | 109.5° |
| O23 | C24 | H241 | 109.5° | 109.5° |
| H213 | C21 | H211 | 109.4° | 109.5° |
| H213 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.5° | 109.4° |
| H243 | C24 | H241 | 109.4° | 109.5° |
| H281 | C28 | H282 | 109.5° | 110.6° |
| H121 | C12 | H122 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | O11 | H121 | 119.6° | 118.4° |
| O13 | C12 | O11 | H122 | 119.6° | 119.0° |
| C12 | O13 | C08 | C07 | 164.1° | 163.4° |
| C12 | O13 | C08 | C09 | 15.5° | 16.3° |
| O13 | C12 | O11 | C09 | 24.8° | 25.8° |
| O13 | C12 | H121 | H122 | 121.2° | 122.7° |
| C08 | O13 | C12 | O11 | 24.8° | 25.7° |
| O13 | C08 | C07 | C09 | 179.6° | 179.7° |
| O13 | C08 | C07 | C06 | 179.6° | 179.9° |
| O13 | C08 | C09 | O11 | 0.0° | 0.1° |
| O13 | C08 | C09 | C10 | 179.6° | 179.5° |
| O13 | C08 | C07 | H071 | 0.4° | 0.3° |
| C08 | O13 | C12 | H121 | 94.8° | 92.8° |
| C08 | O13 | C12 | H122 | 144.4° | 144.6° |
| C12 | O11 | C09 | C08 | 15.2° | 16.4° |
| C12 | O11 | C09 | C10 | 164.4° | 164.2° |
| O11 | C12 | H121 | H122 | 121.2° | 122.6° |
| C08 | C07 | C06 | H071 | 180.0° | 179.8° |
| C08 | C07 | C06 | C01 | 180.0° | 179.4° |
| C07 | C08 | C09 | O11 | 179.6° | 179.8° |
| C08 | C07 | C06 | C05 | 0.1° | 0.4° |
| C07 | C08 | C09 | C10 | 0.0° | 0.7° |
| C06 | C07 | C08 | C09 | 0.1° | 0.2° |
| C07 | C06 | C01 | O29 | 78.6° | 79.5° |
| C07 | C06 | C01 | C05 | 179.9° | 179.8° |
| C07 | C06 | C01 | C02 | 160.0° | 160.8° |
| C07 | C06 | C05 | C10 | 0.4° | 0.5° |
| C07 | C06 | C05 | C04 | 179.4° | 179.1° |
| C07 | C06 | C01 | H011 | 41.2° | 41.3° |
| C08 | C09 | O11 | C10 | 179.6° | 179.4° |
| C08 | C09 | C10 | C05 | 0.3° | 0.7° |
| C08 | C09 | C10 | H101 | 179.7° | 179.6° |
| C09 | C08 | C07 | H071 | 179.9° | 180.0° |
| O29 | C01 | C06 | C02 | 121.3° | 119.6° |
| O29 | C01 | C06 | H011 | 119.8° | 120.8° |
| O29 | C01 | C02 | H011 | 121.3° | 120.8° |
| O29 | C01 | C06 | C05 | 101.5° | 100.7° |
| O29 | C01 | C02 | C28 | 49.9° | 43.9° |
| O29 | C01 | C02 | C03 | 72.6° | 63.6° |
| O29 | C01 | C02 | H021 | 175.0° | 173.3° |
| C06 | C01 | C02 | H011 | 118.5° | 119.6° |
| C06 | C01 | C02 | C28 | 170.1° | 163.5° |
| C06 | C01 | C02 | C03 | 47.6° | 56.0° |
| C01 | C06 | C05 | C10 | 179.6° | 179.3° |
| C01 | C06 | C05 | C04 | 0.7° | 1.1° |
| C06 | C01 | C02 | H021 | 64.8° | 67.1° |
| C01 | C06 | C07 | H071 | 0.0° | 0.8° |
| C06 | C01 | O29 | H291 | 180.0° | 60.0° |
| C02 | C01 | C06 | C05 | 19.9° | 19.0° |
| C01 | C02 | C28 | C03 | 126.2° | 111.7° |
| C01 | C02 | C28 | H021 | 122.9° | 129.3° |
| C01 | C02 | C03 | H021 | 114.0° | 122.4° |
| C01 | C02 | C28 | O27 | 166.2° | 149.9° |
| C01 | C02 | C03 | C04 | 62.1° | 78.7° |
| C01 | C02 | C03 | C25 | 165.7° | 158.8° |
| C01 | C02 | C28 | H281 | 75.0° | 91.7° |
| C01 | C02 | C28 | H282 | 47.4° | 31.5° |
| C01 | C02 | C03 | H031 | 50.5° | 40.9° |
| C02 | C01 | O29 | H291 | 57.1° | 178.5° |
| O11 | C09 | C10 | C05 | 179.9° | 180.0° |
| O11 | C09 | C10 | H101 | 0.2° | 0.3° |
| C09 | O11 | C12 | H121 | 94.7° | 92.7° |
| C09 | O11 | C12 | H122 | 144.4° | 144.7° |
| C06 | C05 | C10 | C09 | 0.5° | 0.1° |
| C06 | C05 | C10 | C04 | 179.1° | 179.6° |
| C06 | C05 | C04 | C03 | 11.9° | 18.2° |
| C06 | C05 | C04 | C14 | 115.9° | 101.4° |
| C06 | C05 | C10 | H101 | 179.5° | 179.8° |
| C05 | C06 | C01 | H011 | 138.7° | 138.6° |
| C06 | C05 | C04 | H041 | 128.3° | 137.8° |
| C05 | C06 | C07 | H071 | 179.9° | 179.4° |
| C09 | C10 | C05 | H101 | 180.0° | 179.7° |
| C09 | C10 | C05 | C04 | 179.6° | 179.7° |
| C28 | C02 | C03 | H021 | 115.9° | 118.3° |
| C02 | C28 | O27 | H281 | 118.8° | 118.3° |
| C02 | C28 | O27 | H282 | 118.8° | 118.6° |
| C28 | C02 | C03 | C04 | 167.7° | 162.0° |
| C28 | C02 | C03 | C25 | 35.6° | 39.5° |
| C02 | C28 | O27 | C25 | 37.0° | 23.7° |
| C02 | C28 | H281 | H282 | 123.4° | 123.3° |
| C28 | C02 | C01 | H011 | 71.4° | 76.9° |
| C28 | C02 | C03 | H031 | 79.7° | 78.4° |
| C03 | C02 | C28 | O27 | 40.0° | 38.2° |
| C02 | C03 | C04 | C05 | 39.2° | 55.6° |
| C02 | C03 | C04 | C25 | 126.0° | 112.4° |
| C02 | C03 | C04 | H031 | 111.0° | 119.7° |
| C02 | C03 | C25 | H031 | 110.5° | 117.5° |
| C02 | C03 | C04 | C14 | 85.8° | 64.0° |
| C02 | C03 | C25 | O27 | 8.7° | 27.7° |
| C02 | C03 | C25 | O26 | 173.2° | 152.3° |
| C03 | C02 | C28 | H281 | 158.8° | 156.5° |
| C03 | C02 | C28 | H282 | 78.8° | 80.3° |
| C03 | C02 | C01 | H011 | 166.1° | 175.6° |
| C02 | C03 | C04 | H041 | 154.8° | 175.2° |
| C28 | O27 | C25 | C03 | 12.7° | 2.9° |
| C28 | O27 | C25 | O26 | 165.3° | 177.1° |
| O27 | C28 | H281 | H282 | 123.4° | 123.1° |
| O27 | C28 | C02 | H021 | 70.9° | 80.8° |
| C10 | C05 | C04 | C03 | 167.2° | 161.4° |
| C10 | C05 | C04 | C14 | 65.1° | 79.0° |
| C10 | C05 | C04 | H041 | 50.8° | 41.7° |
| C05 | C04 | C03 | C14 | 125.0° | 119.6° |
| C05 | C04 | C03 | H041 | 115.6° | 119.6° |
| C05 | C04 | C03 | C25 | 165.2° | 168.0° |
| C05 | C04 | C14 | H041 | 114.7° | 120.8° |
| C05 | C04 | C14 | C19 | 36.9° | 147.8° |
| C05 | C04 | C14 | C15 | 141.3° | 32.3° |
| C04 | C05 | C10 | H101 | 0.4° | 0.7° |
| C05 | C04 | C03 | H031 | 71.8° | 64.1° |
| C21 | O20 | C18 | C19 | 31.6° | 0.6° |
| C21 | O20 | C18 | C17 | 148.9° | 180.0° |
| O20 | C21 | H213 | H211 | 120.0° | 120.0° |
| O20 | C21 | H213 | H212 | 120.0° | 120.0° |
| O20 | C21 | H211 | H212 | 120.0° | 120.1° |
| C04 | C03 | C25 | H031 | 120.8° | 127.6° |
| C03 | C04 | C14 | H041 | 119.1° | 120.8° |
| C04 | C03 | C25 | O27 | 137.4° | 142.6° |
| C03 | C04 | C14 | C19 | 89.4° | 93.7° |
| C04 | C03 | C25 | O26 | 44.5° | 37.3° |
| C03 | C04 | C14 | C15 | 92.4° | 86.2° |
| C04 | C03 | C02 | H021 | 51.9° | 43.7° |
| C25 | C03 | C04 | C14 | 40.2° | 48.4° |
| C03 | C25 | O27 | O26 | 178.1° | 180.0° |
| C25 | C03 | C02 | H021 | 80.3° | 78.8° |
| C25 | C03 | C04 | H041 | 79.2° | 72.4° |
| C04 | C14 | C19 | C15 | 178.2° | 179.9° |
| C04 | C14 | C19 | C18 | 179.1° | 180.0° |
| C04 | C14 | C15 | C16 | 179.4° | 180.0° |
| C04 | C14 | C15 | H151 | 0.6° | 0.4° |
| C14 | C04 | C03 | H031 | 163.2° | 176.3° |
| C04 | C14 | C19 | H191 | 0.9° | 0.1° |
| C25 | O27 | C28 | H281 | 155.8° | 142.1° |
| C25 | O27 | C28 | H282 | 81.8° | 94.8° |
| O27 | C25 | C03 | H031 | 101.8° | 89.8° |
| C14 | C19 | C18 | H191 | 180.0° | 179.9° |
| C14 | C19 | C18 | O20 | 179.2° | 179.8° |
| C14 | C19 | C18 | C17 | 0.2° | 0.3° |
| C19 | C14 | C15 | C16 | 1.1° | 0.1° |
| C19 | C14 | C15 | H151 | 178.8° | 179.7° |
| C19 | C14 | C04 | H041 | 151.6° | 27.0° |
| C19 | C18 | O20 | C17 | 179.4° | 179.4° |
| C18 | C19 | C14 | C15 | 0.9° | 0.1° |
| C19 | C18 | C17 | C16 | 0.3° | 0.5° |
| C19 | C18 | C17 | O22 | 179.8° | 180.0° |
| O20 | C18 | C17 | C16 | 179.7° | 180.0° |
| O20 | C18 | C17 | O22 | 0.4° | 0.5° |
| C18 | O20 | C21 | H213 | 180.0° | 180.0° |
| C18 | O20 | C21 | H211 | 60.0° | 60.0° |
| C18 | O20 | C21 | H212 | 60.0° | 60.0° |
| O20 | C18 | C19 | H191 | 0.8° | 0.3° |
| O26 | C25 | C03 | H031 | 76.2° | 90.2° |
| C14 | C15 | C16 | H151 | 180.0° | 179.6° |
| C14 | C15 | C16 | C17 | 0.7° | 0.3° |
| C14 | C15 | C16 | O23 | 179.7° | 179.7° |
| C15 | C14 | C04 | H041 | 26.6° | 153.1° |
| C15 | C14 | C19 | H191 | 179.1° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.6° |
| C18 | C17 | C16 | O22 | 179.9° | 179.5° |
| C18 | C17 | C16 | O23 | 179.6° | 179.5° |
| C17 | C18 | C19 | H191 | 179.8° | 179.8° |
| C18 | C17 | O22 | H221 | 180.0° | 90.5° |
| C15 | C16 | C17 | O23 | 179.6° | 180.0° |
| C15 | C16 | C17 | O22 | 180.0° | 179.9° |
| C15 | C16 | O23 | C24 | 102.0° | 0.0° |
| C17 | C16 | O23 | C24 | 78.4° | 180.0° |
| C17 | C16 | C15 | H151 | 179.3° | 180.0° |
| C16 | C17 | O22 | H221 | 0.1° | 90.0° |
| O22 | C17 | C16 | O23 | 0.4° | 0.0° |
| O23 | C16 | C15 | H151 | 0.3° | 0.1° |
| C16 | O23 | C24 | H242 | 180.0° | 180.0° |
| C16 | O23 | C24 | H243 | 60.0° | 60.0° |
| C16 | O23 | C24 | H241 | 60.0° | 60.0° |
| O23 | C24 | H242 | H243 | 120.0° | 120.0° |
| O23 | C24 | H242 | H241 | 120.0° | 120.0° |
| O23 | C24 | H243 | H241 | 120.0° | 120.0° |
| H213 | C21 | H211 | H212 | 120.0° | 119.9° |
| H242 | C24 | H243 | H241 | 120.0° | 120.0° |
| H281 | C28 | C02 | H021 | 47.9° | 37.6° |
| H282 | C28 | C02 | H021 | 170.3° | 160.8° |
| H011 | C01 | C02 | H021 | 53.7° | 52.5° |
| H011 | C01 | O29 | H291 | 62.5° | 60.8° |
| H021 | C02 | C03 | H031 | 164.4° | 163.3° |
| H031 | C03 | C04 | H041 | 43.8° | 55.5° |
