VGK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.41Å | |
| O02 | C03 | sing | 1.36Å | 1.37Å | |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.39Å | Aromatic |
| C05 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | N08 | doub | 1.32Å | 1.36Å | Aromatic |
| N08 | C09 | sing | 1.32Å | 1.37Å | Aromatic |
| C09 | N10 | sing | 1.39Å | 1.43Å | |
| C09 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.39Å | Aromatic |
| C11 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.37Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.53Å | |
| C15 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | O17 | doub | 1.21Å | 1.20Å | |
| C16 | O18 | sing | 1.35Å | 1.40Å | |
| C19 | C20 | sing | 1.37Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| C23 | O24 | sing | 1.36Å | 1.40Å | |
| C23 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| O24 | C25 | sing | 1.43Å | 1.42Å | |
| C26 | O27 | sing | 1.36Å | 1.38Å | |
| O27 | C28 | sing | 1.43Å | 1.42Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N10 | H102 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 119.9° | 117.0° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.4° | 109.5° |
| O02 | C01 | H013 | 109.4° | 109.5° |
| O02 | C03 | C04 | 120.0° | 120.0° |
| O02 | C03 | C26 | 120.1° | 119.9° |
| C04 | C03 | C26 | 119.9° | 120.1° |
| C03 | C04 | C05 | 120.0° | 120.0° |
| C03 | C04 | H04 | 120.0° | 120.0° |
| C03 | C26 | C23 | 120.1° | 120.0° |
| C03 | C26 | O27 | 120.0° | 120.0° |
| C04 | C05 | C06 | 119.7° | 120.0° |
| C04 | C05 | C22 | 120.3° | 119.9° |
| C05 | C04 | H04 | 120.0° | 120.0° |
| C06 | C05 | C22 | 119.9° | 120.0° |
| C05 | C06 | C07 | 120.3° | 120.4° |
| C05 | C06 | C21 | 119.4° | 120.4° |
| C05 | C22 | C23 | 120.1° | 119.9° |
| C05 | C22 | H22 | 119.9° | 120.0° |
| C07 | C06 | C21 | 120.3° | 119.2° |
| C06 | C07 | N08 | 119.8° | 121.0° |
| C06 | C07 | H07 | 120.1° | 119.5° |
| C06 | C21 | C11 | 118.9° | 118.3° |
| C06 | C21 | H21 | 120.5° | 120.8° |
| C07 | N08 | C09 | 121.1° | 121.9° |
| N08 | C07 | H07 | 120.1° | 119.5° |
| N08 | C09 | N10 | 121.6° | 119.7° |
| N08 | C09 | C11 | 118.7° | 120.7° |
| N10 | C09 | C11 | 119.7° | 119.6° |
| C09 | N10 | H101 | 109.5° | 119.9° |
| C09 | N10 | H102 | 109.4° | 120.0° |
| C09 | C11 | C12 | 120.0° | 120.5° |
| C09 | C11 | C21 | 121.2° | 118.9° |
| C12 | C11 | C21 | 118.8° | 120.6° |
| C11 | C12 | C13 | 119.9° | 120.0° |
| C11 | C12 | C20 | 120.2° | 120.0° |
| C11 | C21 | H21 | 120.6° | 120.8° |
| C13 | C12 | C20 | 119.8° | 120.1° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C12 | C13 | H13 | 120.0° | 120.0° |
| C12 | C20 | C19 | 119.8° | 120.0° |
| C12 | C20 | H20 | 120.1° | 120.0° |
| C13 | C14 | C15 | 119.9° | 119.9° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | C16 | 119.6° | 120.0° |
| C14 | C15 | C19 | 121.0° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.1° |
| C16 | C15 | C19 | 119.4° | 120.0° |
| C15 | C16 | O17 | 119.7° | 120.0° |
| C15 | C16 | O18 | 120.2° | 120.0° |
| C15 | C19 | C20 | 119.4° | 120.0° |
| C15 | C19 | H19 | 120.3° | 120.0° |
| O17 | C16 | O18 | 120.0° | 120.0° |
| C16 | O18 | H18 | 109.5° | 117.0° |
| C19 | C20 | H20 | 120.1° | 119.9° |
| C20 | C19 | H19 | 120.3° | 120.1° |
| C22 | C23 | O24 | 120.9° | 120.0° |
| C22 | C23 | C26 | 119.5° | 120.1° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| O24 | C23 | C26 | 119.6° | 120.0° |
| C23 | O24 | C25 | 119.0° | 117.0° |
| C23 | C26 | O27 | 119.9° | 120.0° |
| O24 | C25 | H251 | 109.5° | 109.5° |
| O24 | C25 | H252 | 109.5° | 109.5° |
| O24 | C25 | H253 | 109.4° | 109.5° |
| C26 | O27 | C28 | 119.4° | 117.0° |
| O27 | C28 | H281 | 109.5° | 109.4° |
| O27 | C28 | H282 | 109.5° | 109.5° |
| O27 | C28 | H283 | 109.5° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H101 | N10 | H102 | 109.5° | 120.1° |
| H251 | C25 | H252 | 109.4° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.4° |
| H252 | C25 | H253 | 109.5° | 109.4° |
| H281 | C28 | H282 | 109.4° | 109.5° |
| H281 | C28 | H283 | 109.4° | 109.5° |
| H282 | C28 | H283 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 88.2° | 0.0° |
| C01 | O02 | C03 | C26 | 91.3° | 179.7° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H012 | H013 | 120.0° | 120.1° |
| O02 | C03 | C04 | C26 | 179.5° | 179.7° |
| O02 | C03 | C04 | C05 | 179.5° | 180.0° |
| O02 | C03 | C26 | C23 | 179.6° | 179.7° |
| O02 | C03 | C26 | O27 | 0.4° | 0.0° |
| C03 | O02 | C01 | H011 | 168.2° | 180.0° |
| C03 | O02 | C01 | H012 | 71.8° | 60.0° |
| C03 | O02 | C01 | H013 | 48.2° | 60.0° |
| O02 | C03 | C04 | H04 | 0.5° | 0.0° |
| C03 | C04 | C05 | H04 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 179.3° | 180.0° |
| C03 | C04 | C05 | C22 | 1.3° | 0.0° |
| C04 | C03 | C26 | C23 | 0.9° | 0.6° |
| C04 | C03 | C26 | O27 | 179.9° | 179.8° |
| C26 | C03 | C04 | C05 | 1.0° | 0.3° |
| C03 | C26 | C23 | C22 | 1.1° | 0.6° |
| C03 | C26 | C23 | O24 | 179.2° | 179.7° |
| C03 | C26 | C23 | O27 | 179.2° | 179.7° |
| C03 | C26 | O27 | C28 | 70.9° | 90.0° |
| C26 | C03 | C04 | H04 | 179.0° | 179.8° |
| C04 | C05 | C06 | C22 | 178.0° | 180.0° |
| C04 | C05 | C06 | C07 | 8.9° | 0.0° |
| C04 | C05 | C06 | C21 | 170.9° | 179.7° |
| C04 | C05 | C22 | C23 | 1.5° | 0.0° |
| C04 | C05 | C22 | H22 | 178.5° | 180.0° |
| C05 | C06 | C07 | C21 | 179.8° | 179.7° |
| C05 | C06 | C07 | N08 | 178.6° | 180.0° |
| C05 | C06 | C21 | C11 | 179.2° | 179.7° |
| C06 | C05 | C22 | C23 | 179.5° | 180.0° |
| C06 | C05 | C04 | H04 | 0.7° | 0.1° |
| C06 | C05 | C22 | H22 | 0.5° | 0.0° |
| C05 | C06 | C07 | H07 | 1.4° | 0.0° |
| C05 | C06 | C21 | H21 | 0.8° | 0.0° |
| C22 | C05 | C06 | C07 | 169.1° | 180.0° |
| C22 | C05 | C06 | C21 | 11.1° | 0.3° |
| C05 | C22 | C23 | H22 | 180.0° | 180.0° |
| C05 | C22 | C23 | O24 | 178.8° | 180.0° |
| C05 | C22 | C23 | C26 | 1.5° | 0.3° |
| C22 | C05 | C04 | H04 | 178.7° | 180.0° |
| C06 | C07 | N08 | H07 | 180.0° | 180.0° |
| C06 | C07 | N08 | C09 | 1.3° | 0.0° |
| C07 | C06 | C21 | C11 | 0.6° | 0.5° |
| C07 | C06 | C21 | H21 | 179.4° | 179.7° |
| C21 | C06 | C07 | N08 | 1.1° | 0.3° |
| C06 | C21 | C11 | C09 | 0.2° | 0.5° |
| C06 | C21 | C11 | C12 | 179.3° | 179.8° |
| C06 | C21 | C11 | H21 | 180.0° | 179.8° |
| C21 | C06 | C07 | H07 | 178.8° | 179.7° |
| C07 | N08 | C09 | N10 | 178.9° | 180.0° |
| C07 | N08 | C09 | C11 | 0.9° | 0.0° |
| N08 | C09 | N10 | C11 | 179.8° | 180.0° |
| N08 | C09 | C11 | C12 | 179.5° | 180.0° |
| N08 | C09 | C11 | C21 | 0.3° | 0.2° |
| C09 | N08 | C07 | H07 | 178.7° | 180.0° |
| N08 | C09 | N10 | H101 | 11.1° | 0.0° |
| N08 | C09 | N10 | H102 | 108.9° | 179.9° |
| N10 | C09 | C11 | C12 | 0.3° | 0.0° |
| N10 | C09 | C11 | C21 | 179.4° | 179.7° |
| C09 | N10 | H101 | H102 | 120.0° | 179.9° |
| C09 | C11 | C12 | C21 | 179.1° | 179.7° |
| C09 | C11 | C12 | C13 | 120.3° | 50.0° |
| C09 | C11 | C12 | C20 | 57.0° | 129.8° |
| C09 | C11 | C21 | H21 | 179.8° | 179.7° |
| C11 | C09 | N10 | H101 | 168.6° | 179.9° |
| C11 | C09 | N10 | H102 | 71.4° | 0.0° |
| C11 | C12 | C13 | C20 | 177.3° | 179.8° |
| C11 | C12 | C13 | C14 | 178.3° | 180.0° |
| C11 | C12 | C20 | C19 | 178.3° | 179.8° |
| C12 | C11 | C21 | H21 | 0.7° | 0.0° |
| C11 | C12 | C13 | H13 | 1.7° | 0.0° |
| C11 | C12 | C20 | H20 | 1.7° | 0.0° |
| C21 | C11 | C12 | C13 | 60.6° | 130.2° |
| C21 | C11 | C12 | C20 | 122.2° | 50.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C20 | C19 | 1.1° | 0.5° |
| C13 | C12 | C20 | H20 | 179.0° | 179.7° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C20 | C12 | C13 | C14 | 1.1° | 0.3° |
| C12 | C20 | C19 | C15 | 0.1° | 0.4° |
| C12 | C20 | C19 | H20 | 180.0° | 179.8° |
| C20 | C12 | C13 | H13 | 178.9° | 179.8° |
| C12 | C20 | C19 | H19 | 179.9° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.2° | 179.9° |
| C13 | C14 | C15 | C19 | 0.9° | 0.0° |
| C14 | C15 | C16 | C19 | 178.3° | 179.9° |
| C14 | C15 | C16 | O17 | 167.0° | 0.0° |
| C14 | C15 | C16 | O18 | 8.5° | 180.0° |
| C14 | C15 | C19 | C20 | 0.9° | 0.2° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C15 | C19 | H19 | 179.1° | 180.0° |
| C15 | C16 | O17 | O18 | 175.5° | 180.0° |
| C16 | C15 | C19 | C20 | 179.2° | 179.7° |
| C16 | C15 | C14 | H14 | 0.8° | 0.0° |
| C16 | C15 | C19 | H19 | 0.8° | 0.1° |
| C15 | C16 | O18 | H18 | 175.5° | 180.0° |
| C19 | C15 | C16 | O17 | 11.3° | 179.9° |
| C19 | C15 | C16 | O18 | 173.2° | 0.1° |
| C15 | C19 | C20 | H19 | 180.0° | 179.8° |
| C15 | C19 | C20 | H20 | 179.9° | 179.8° |
| C19 | C15 | C14 | H14 | 179.1° | 180.0° |
| O17 | C16 | O18 | H18 | 0.0° | 0.0° |
| C22 | C23 | O24 | C26 | 179.7° | 179.7° |
| C22 | C23 | O24 | C25 | 7.1° | 0.0° |
| C22 | C23 | C26 | O27 | 179.7° | 179.7° |
| O24 | C23 | C26 | O27 | 0.0° | 0.1° |
| O24 | C23 | C22 | H22 | 1.1° | 0.0° |
| C23 | O24 | C25 | H251 | 83.3° | 60.0° |
| C23 | O24 | C25 | H252 | 36.7° | 180.0° |
| C23 | O24 | C25 | H253 | 156.7° | 60.0° |
| C26 | C23 | O24 | C25 | 173.2° | 179.7° |
| C23 | C26 | O27 | C28 | 108.3° | 89.7° |
| C26 | C23 | C22 | H22 | 178.6° | 179.7° |
| O24 | C25 | H251 | H252 | 120.0° | 120.0° |
| O24 | C25 | H251 | H253 | 120.0° | 120.1° |
| O24 | C25 | H252 | H253 | 120.0° | 120.0° |
| C26 | O27 | C28 | H281 | 56.8° | 180.0° |
| C26 | O27 | C28 | H282 | 63.2° | 60.0° |
| C26 | O27 | C28 | H283 | 176.8° | 60.0° |
| O27 | C28 | H281 | H282 | 120.0° | 120.0° |
| O27 | C28 | H281 | H283 | 120.0° | 120.0° |
| O27 | C28 | H282 | H283 | 120.0° | 119.9° |
| H011 | C01 | H012 | H013 | 120.0° | 119.9° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H20 | C20 | C19 | H19 | 0.1° | 0.1° |
| H251 | C25 | H252 | H253 | 120.0° | 119.9° |
| H281 | C28 | H282 | H283 | 119.9° | 120.1° |
