GGE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| O14 | C13 | sing | 1.43Å | 1.38Å | |
| C21 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.37Å | |
| C16 | O15 | sing | 1.36Å | 1.40Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| O22 | C23 | sing | 1.43Å | 1.38Å | |
| O15 | C12 | sing | 1.43Å | 1.39Å | |
| C12 | C10 | sing | 1.53Å | 1.50Å | |
| C10 | O11 | sing | 1.43Å | 1.37Å | |
| C10 | C08 | sing | 1.51Å | 1.50Å | |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | O02 | sing | 1.43Å | 1.39Å | |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.38Å | |
| C03 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | O05 | sing | 1.36Å | 1.37Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| O05 | H051 | sing | 0.97Å | 0.95Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| O11 | H111 | sing | 0.97Å | 0.95Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| O14 | H141 | sing | 0.97Å | 0.95Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 119.6° | 120.1° |
| C19 | C18 | C17 | 119.9° | 120.1° |
| C19 | C18 | H181 | 120.0° | 119.9° |
| C18 | C19 | H191 | 120.2° | 119.9° |
| C19 | C20 | C21 | 120.5° | 120.0° |
| C20 | C19 | H191 | 120.2° | 119.9° |
| C19 | C20 | H201 | 119.7° | 120.0° |
| C18 | C17 | C16 | 121.3° | 120.0° |
| C18 | C17 | H171 | 119.3° | 120.0° |
| C17 | C18 | H181 | 120.1° | 120.0° |
| C20 | C21 | C16 | 120.5° | 119.8° |
| C20 | C21 | O22 | 119.7° | 120.1° |
| C21 | C20 | H201 | 119.7° | 119.9° |
| C17 | C16 | C21 | 118.2° | 119.8° |
| C17 | C16 | O15 | 121.4° | 120.1° |
| C16 | C17 | H171 | 119.4° | 120.0° |
| O14 | C13 | C12 | 113.7° | 109.5° |
| O14 | C13 | H131 | 108.4° | 109.5° |
| O14 | C13 | H132 | 108.4° | 109.5° |
| C13 | O14 | H141 | 109.5° | 114.0° |
| C16 | C21 | O22 | 119.8° | 120.0° |
| C21 | C16 | O15 | 120.4° | 120.0° |
| C21 | O22 | C23 | 119.9° | 117.0° |
| C16 | O15 | C12 | 118.4° | 117.0° |
| C13 | C12 | O15 | 109.7° | 109.5° |
| C13 | C12 | C10 | 108.3° | 109.5° |
| C13 | C12 | H121 | 106.2° | 109.5° |
| C12 | C13 | H131 | 108.4° | 109.5° |
| C12 | C13 | H132 | 108.4° | 109.5° |
| O22 | C23 | H231 | 109.5° | 109.5° |
| O22 | C23 | H232 | 109.5° | 109.5° |
| O22 | C23 | H233 | 109.5° | 109.4° |
| O15 | C12 | C10 | 118.2° | 109.5° |
| O15 | C12 | H121 | 107.5° | 109.5° |
| C12 | C10 | O11 | 106.7° | 109.5° |
| C12 | C10 | C08 | 120.8° | 109.5° |
| C12 | C10 | H101 | 106.2° | 109.4° |
| C10 | C12 | H121 | 106.2° | 109.5° |
| O11 | C10 | C08 | 108.6° | 109.5° |
| O11 | C10 | H101 | 107.8° | 109.5° |
| C10 | O11 | H111 | 109.5° | 114.0° |
| C10 | C08 | C09 | 116.5° | 119.9° |
| C10 | C08 | C07 | 123.2° | 119.9° |
| C08 | C10 | H101 | 106.2° | 109.5° |
| C09 | C08 | C07 | 120.2° | 120.2° |
| C08 | C09 | C03 | 120.7° | 120.0° |
| C08 | C09 | H091 | 119.6° | 120.0° |
| C08 | C07 | C06 | 119.2° | 120.1° |
| C08 | C07 | H071 | 120.4° | 119.9° |
| C09 | C03 | O02 | 121.0° | 120.0° |
| C09 | C03 | C04 | 119.2° | 119.9° |
| C03 | C09 | H091 | 119.7° | 120.0° |
| C01 | O02 | C03 | 123.5° | 117.0° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.4° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| C07 | C06 | C04 | 120.3° | 120.0° |
| C07 | C06 | H061 | 119.8° | 120.0° |
| C06 | C07 | H071 | 120.4° | 119.9° |
| O02 | C03 | C04 | 119.8° | 120.1° |
| C03 | C04 | C06 | 120.4° | 119.9° |
| C03 | C04 | O05 | 119.5° | 120.1° |
| C06 | C04 | O05 | 120.1° | 120.0° |
| C04 | C06 | H061 | 119.9° | 120.0° |
| C04 | O05 | H051 | 109.5° | 114.0° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H231 | C23 | H232 | 109.4° | 109.6° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.3° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H171 | 180.0° | 180.0° |
| C18 | C19 | C20 | H201 | 179.8° | 180.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C20 | C21 | H201 | 180.0° | 179.7° |
| C19 | C20 | C21 | C16 | 0.0° | 0.6° |
| C19 | C20 | C21 | O22 | 180.0° | 180.0° |
| C20 | C19 | C18 | H181 | 179.8° | 180.0° |
| C18 | C17 | C16 | H171 | 180.0° | 179.9° |
| C18 | C17 | C16 | C21 | 0.2° | 0.3° |
| C18 | C17 | C16 | O15 | 179.4° | 180.0° |
| C17 | C18 | C19 | H191 | 179.8° | 180.0° |
| C20 | C21 | C16 | C17 | 0.2° | 0.6° |
| C20 | C21 | C16 | O22 | 180.0° | 179.5° |
| C20 | C21 | C16 | O15 | 179.4° | 179.7° |
| C20 | C21 | O22 | C23 | 57.4° | 0.1° |
| C21 | C20 | C19 | H191 | 179.8° | 179.8° |
| C17 | C16 | C21 | O15 | 179.2° | 179.8° |
| C17 | C16 | C21 | O22 | 179.8° | 180.0° |
| C17 | C16 | O15 | C12 | 16.1° | 5.4° |
| C16 | C17 | C18 | H181 | 180.0° | 180.0° |
| O14 | C13 | C12 | H131 | 120.6° | 120.0° |
| O14 | C13 | C12 | H132 | 120.6° | 120.0° |
| O14 | C13 | C12 | O15 | 121.7° | 65.0° |
| O14 | C13 | C12 | C10 | 108.0° | 55.0° |
| O14 | C13 | C12 | H121 | 5.8° | 175.0° |
| O14 | C13 | H131 | H132 | 118.1° | 120.0° |
| C16 | C21 | O22 | C23 | 122.6° | 179.4° |
| C21 | C16 | O15 | C12 | 163.1° | 174.9° |
| C21 | C16 | C17 | H171 | 179.8° | 179.8° |
| C16 | C21 | C20 | H201 | 180.0° | 179.7° |
| O22 | C21 | C16 | O15 | 0.6° | 0.2° |
| O22 | C21 | C20 | H201 | 0.0° | 0.3° |
| C21 | O22 | C23 | H231 | 180.0° | 180.0° |
| C21 | O22 | C23 | H232 | 60.0° | 59.9° |
| C21 | O22 | C23 | H233 | 60.0° | 60.0° |
| C16 | O15 | C12 | C13 | 60.9° | 84.7° |
| C16 | O15 | C12 | C10 | 174.3° | 155.3° |
| C16 | O15 | C12 | H121 | 54.2° | 35.3° |
| O15 | C16 | C17 | H171 | 0.6° | 0.0° |
| C13 | C12 | O15 | C10 | 124.8° | 120.0° |
| C13 | C12 | O15 | H121 | 115.1° | 120.0° |
| C13 | C12 | C10 | H121 | 113.7° | 120.0° |
| C13 | C12 | C10 | O11 | 119.0° | 60.0° |
| C13 | C12 | C10 | C08 | 116.5° | 180.0° |
| C13 | C12 | C10 | H101 | 4.3° | 60.0° |
| C12 | C13 | H131 | H132 | 118.0° | 120.0° |
| C12 | C13 | O14 | H141 | 180.0° | 179.9° |
| O22 | C23 | H231 | H232 | 120.0° | 120.0° |
| O22 | C23 | H231 | H233 | 120.0° | 119.9° |
| O22 | C23 | H232 | H233 | 120.0° | 119.9° |
| O15 | C12 | C10 | H121 | 120.8° | 120.0° |
| O15 | C12 | C10 | O11 | 115.5° | 180.0° |
| O15 | C12 | C10 | C08 | 9.0° | 60.0° |
| O15 | C12 | C10 | H101 | 129.8° | 60.0° |
| O15 | C12 | C13 | H131 | 1.0° | 55.0° |
| O15 | C12 | C13 | H132 | 117.7° | 175.0° |
| C12 | C10 | O11 | C08 | 131.7° | 120.0° |
| C12 | C10 | O11 | H101 | 113.7° | 119.9° |
| C12 | C10 | C08 | H101 | 120.7° | 119.9° |
| C12 | C10 | C08 | C09 | 100.4° | 100.0° |
| C12 | C10 | C08 | C07 | 83.5° | 80.6° |
| C12 | C10 | O11 | H111 | 180.0° | 60.0° |
| C10 | C12 | C13 | H131 | 131.4° | 175.0° |
| C10 | C12 | C13 | H132 | 12.7° | 65.0° |
| O11 | C10 | C08 | H101 | 115.6° | 120.0° |
| O11 | C10 | C08 | C09 | 136.0° | 140.0° |
| O11 | C10 | C08 | C07 | 40.2° | 39.4° |
| O11 | C10 | C12 | H121 | 5.3° | 60.0° |
| C10 | C08 | C09 | C07 | 176.3° | 179.4° |
| C10 | C08 | C09 | C03 | 178.8° | 180.0° |
| C10 | C08 | C07 | C06 | 178.2° | 179.7° |
| C10 | C08 | C07 | H071 | 1.8° | 0.4° |
| C10 | C08 | C09 | H091 | 1.2° | 0.6° |
| C08 | C10 | O11 | H111 | 48.3° | 60.0° |
| C08 | C10 | C12 | H121 | 129.8° | 60.0° |
| C08 | C09 | C03 | H091 | 180.0° | 179.5° |
| C09 | C08 | C07 | C06 | 2.2° | 0.3° |
| C08 | C09 | C03 | O02 | 179.0° | 179.7° |
| C08 | C09 | C03 | C04 | 1.6° | 0.5° |
| C09 | C08 | C07 | H071 | 177.8° | 179.7° |
| C09 | C08 | C10 | H101 | 20.3° | 20.0° |
| C07 | C08 | C09 | C03 | 2.5° | 0.6° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C04 | 1.0° | 0.0° |
| C08 | C07 | C06 | H061 | 179.0° | 179.9° |
| C07 | C08 | C09 | H091 | 177.4° | 179.9° |
| C07 | C08 | C10 | H101 | 155.8° | 159.4° |
| C09 | C03 | O02 | C01 | 33.3° | 0.3° |
| C09 | C03 | O02 | C04 | 179.4° | 179.7° |
| C09 | C03 | C04 | C06 | 0.4° | 0.2° |
| C09 | C03 | C04 | O05 | 179.8° | 179.7° |
| C01 | O02 | C03 | C04 | 147.3° | 180.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.1° |
| O02 | C01 | H012 | H011 | 120.0° | 120.0° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C07 | C06 | C04 | C03 | 0.1° | 0.0° |
| C07 | C06 | C04 | H061 | 180.0° | 180.0° |
| C07 | C06 | C04 | O05 | 180.0° | 179.9° |
| O02 | C03 | C04 | C06 | 179.8° | 180.0° |
| O02 | C03 | C04 | O05 | 0.4° | 0.0° |
| C03 | O02 | C01 | H012 | 180.0° | 60.0° |
| C03 | O02 | C01 | H013 | 60.0° | 180.0° |
| C03 | O02 | C01 | H011 | 60.0° | 60.0° |
| O02 | C03 | C09 | H091 | 1.0° | 0.2° |
| C03 | C04 | C06 | O05 | 179.8° | 179.9° |
| C03 | C04 | O05 | H051 | 180.0° | 90.0° |
| C03 | C04 | C06 | H061 | 179.9° | 180.0° |
| C04 | C03 | C09 | H091 | 178.4° | 180.0° |
| C06 | C04 | O05 | H051 | 0.2° | 89.9° |
| C04 | C06 | C07 | H071 | 179.0° | 180.0° |
| O05 | C04 | C06 | H061 | 0.1° | 0.1° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 1.0° | 0.0° |
| H101 | C10 | O11 | H111 | 66.4° | 180.0° |
| H101 | C10 | C12 | H121 | 109.5° | 180.0° |
| H121 | C12 | C13 | H131 | 114.9° | 65.0° |
| H121 | C12 | C13 | H132 | 126.4° | 55.0° |
| H131 | C13 | O14 | H141 | 59.3° | 59.9° |
| H132 | C13 | O14 | H141 | 59.4° | 60.1° |
| H171 | C17 | C18 | H181 | 0.0° | 0.1° |
| H181 | C18 | C19 | H191 | 0.3° | 0.1° |
| H191 | C19 | C20 | H201 | 0.3° | 0.1° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
