GKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.46Å | 1.45Å | Aromatic |
| C10 | C09 | doub | 1.34Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C20 | doub | 1.41Å | 1.37Å | Aromatic |
| C09 | N08 | sing | 1.36Å | 1.35Å | Aromatic |
| N17 | O18 | sing | 1.42Å | 1.29Å | |
| N17 | C15 | sing | 1.35Å | 1.45Å | |
| C20 | N08 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.57Å | |
| N08 | C07 | sing | 1.46Å | 1.47Å | |
| C15 | O16 | doub | 1.22Å | 1.24Å | |
| C07 | C06 | sing | 1.51Å | 1.51Å | |
| C06 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C03 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.38Å | |
| O02 | C01 | sing | 1.43Å | 1.38Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å | |
| O18 | H13 | sing | 0.97Å | 0.95Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.9° | 119.9° |
| C12 | C13 | C14 | 120.2° | 120.4° |
| C13 | C12 | H10 | 119.6° | 120.0° |
| C12 | C13 | H11 | 119.9° | 119.8° |
| C12 | C11 | C10 | 133.7° | 133.8° |
| C12 | C11 | C20 | 119.6° | 120.2° |
| C11 | C12 | H10 | 119.6° | 120.1° |
| C11 | C10 | C09 | 106.8° | 107.0° |
| C10 | C11 | C20 | 106.7° | 106.0° |
| C11 | C10 | H9 | 126.6° | 126.5° |
| C10 | C09 | N08 | 108.8° | 110.0° |
| C10 | C09 | H8 | 125.6° | 125.0° |
| C09 | C10 | H9 | 126.6° | 126.5° |
| C13 | C14 | C19 | 118.5° | 120.3° |
| C13 | C14 | C15 | 120.6° | 119.8° |
| C14 | C13 | H11 | 119.9° | 119.8° |
| C11 | C20 | N08 | 108.8° | 107.1° |
| C11 | C20 | C19 | 119.9° | 119.5° |
| C09 | N08 | C20 | 108.9° | 109.9° |
| C09 | N08 | C07 | 126.2° | 125.1° |
| N08 | C09 | H8 | 125.6° | 125.0° |
| O18 | N17 | C15 | 121.6° | 120.0° |
| O18 | N17 | H12 | 119.2° | 120.0° |
| N17 | O18 | H13 | 109.5° | 114.1° |
| N17 | C15 | C14 | 120.9° | 120.0° |
| N17 | C15 | O16 | 118.9° | 120.0° |
| C15 | N17 | H12 | 119.2° | 120.0° |
| N08 | C20 | C19 | 131.4° | 133.4° |
| C20 | N08 | C07 | 124.9° | 125.0° |
| C20 | C19 | C14 | 121.0° | 119.7° |
| C20 | C19 | H14 | 119.5° | 120.1° |
| C19 | C14 | C15 | 120.9° | 119.8° |
| C14 | C19 | H14 | 119.5° | 120.2° |
| C14 | C15 | O16 | 120.2° | 120.0° |
| N08 | C07 | C06 | 116.9° | 109.5° |
| N08 | C07 | H6 | 107.6° | 109.5° |
| N08 | C07 | H7 | 107.6° | 109.4° |
| C07 | C06 | C21 | 121.9° | 120.0° |
| C07 | C06 | C05 | 118.2° | 119.9° |
| C06 | C07 | H6 | 107.6° | 109.5° |
| C06 | C07 | H7 | 107.6° | 109.5° |
| C21 | C06 | C05 | 119.9° | 120.1° |
| C06 | C21 | C22 | 119.5° | 120.1° |
| C06 | C21 | H15 | 120.2° | 120.0° |
| C06 | C05 | C04 | 120.7° | 120.0° |
| C06 | C05 | H5 | 119.7° | 120.0° |
| C21 | C22 | C03 | 120.5° | 119.9° |
| C22 | C21 | H15 | 120.3° | 120.0° |
| C21 | C22 | H16 | 119.8° | 120.0° |
| C05 | C04 | C03 | 119.6° | 120.0° |
| C05 | C04 | H4 | 120.2° | 120.0° |
| C04 | C05 | H5 | 119.6° | 120.0° |
| C22 | C03 | C04 | 119.8° | 119.9° |
| C22 | C03 | O02 | 120.0° | 120.0° |
| C03 | C22 | H16 | 119.7° | 120.0° |
| C04 | C03 | O02 | 120.3° | 120.1° |
| C03 | C04 | H4 | 120.2° | 120.0° |
| C03 | O02 | C01 | 120.6° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H6 | C07 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 180.0° | 180.0° |
| C12 | C13 | C14 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C20 | 0.2° | 0.3° |
| C12 | C13 | C14 | C19 | 0.1° | 0.0° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C12 | C11 | C10 | C20 | 179.8° | 179.7° |
| C12 | C11 | C10 | C09 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C20 | N08 | 179.6° | 179.8° |
| C12 | C11 | C20 | C19 | 0.2° | 0.6° |
| C12 | C11 | C10 | H9 | 0.0° | 0.3° |
| C11 | C12 | C13 | H11 | 179.9° | 180.0° |
| C11 | C10 | C09 | H9 | 180.0° | 179.7° |
| C11 | C10 | C09 | N08 | 0.3° | 0.0° |
| C10 | C11 | C20 | N08 | 0.5° | 0.4° |
| C10 | C11 | C20 | C19 | 179.9° | 179.6° |
| C11 | C10 | C09 | H8 | 179.7° | 180.0° |
| C10 | C11 | C12 | H10 | 0.0° | 0.0° |
| C09 | C10 | C11 | C20 | 0.1° | 0.3° |
| C10 | C09 | N08 | H8 | 180.0° | 179.9° |
| C10 | C09 | N08 | C20 | 0.7° | 0.3° |
| C10 | C09 | N08 | C07 | 178.8° | 180.0° |
| C13 | C14 | C15 | N17 | 16.5° | 0.0° |
| C13 | C14 | C19 | C20 | 0.1° | 0.3° |
| C13 | C14 | C19 | C15 | 179.8° | 180.0° |
| C13 | C14 | C15 | O16 | 162.9° | 180.0° |
| C14 | C13 | C12 | H10 | 179.9° | 180.0° |
| C13 | C14 | C19 | H14 | 179.9° | 180.0° |
| C11 | C20 | N08 | C09 | 0.8° | 0.4° |
| C11 | C20 | N08 | C19 | 179.3° | 179.0° |
| C11 | C20 | C19 | C14 | 0.2° | 0.6° |
| C11 | C20 | N08 | C07 | 178.9° | 179.8° |
| C20 | C11 | C10 | H9 | 179.9° | 180.0° |
| C20 | C11 | C12 | H10 | 179.8° | 179.7° |
| C11 | C20 | C19 | H14 | 179.8° | 179.7° |
| C09 | N08 | C20 | C07 | 178.1° | 179.7° |
| C09 | N08 | C20 | C19 | 179.9° | 179.5° |
| C09 | N08 | C07 | C06 | 83.0° | 95.0° |
| C09 | N08 | C07 | H6 | 156.0° | 145.0° |
| C09 | N08 | C07 | H7 | 38.1° | 25.0° |
| N08 | C09 | C10 | H9 | 179.7° | 179.8° |
| O18 | N17 | C15 | H12 | 180.0° | 180.0° |
| O18 | N17 | C15 | C14 | 179.8° | 180.0° |
| O18 | N17 | C15 | O16 | 0.5° | 0.0° |
| N17 | C15 | C14 | C19 | 163.7° | 180.0° |
| N17 | C15 | C14 | O16 | 179.4° | 180.0° |
| C15 | N17 | O18 | H13 | 0.2° | 180.0° |
| N08 | C20 | C19 | C14 | 179.4° | 179.5° |
| C20 | N08 | C07 | C06 | 99.3° | 84.7° |
| C20 | N08 | C07 | H6 | 21.8° | 35.3° |
| C20 | N08 | C07 | H7 | 139.7° | 155.3° |
| C20 | N08 | C09 | H8 | 179.3° | 179.7° |
| N08 | C20 | C19 | H14 | 0.6° | 0.8° |
| C20 | C19 | C14 | H14 | 180.0° | 179.7° |
| C20 | C19 | C14 | C15 | 179.9° | 179.7° |
| C19 | C20 | N08 | C07 | 1.8° | 0.8° |
| C19 | C14 | C15 | O16 | 16.9° | 0.0° |
| C19 | C14 | C13 | H11 | 179.9° | 180.0° |
| C15 | C14 | C13 | H11 | 0.1° | 0.0° |
| C14 | C15 | N17 | H12 | 0.2° | 0.0° |
| C15 | C14 | C19 | H14 | 0.1° | 0.0° |
| N08 | C07 | C06 | H6 | 121.1° | 120.1° |
| N08 | C07 | C06 | H7 | 121.1° | 119.9° |
| N08 | C07 | C06 | C21 | 12.1° | 90.0° |
| N08 | C07 | C06 | C05 | 167.6° | 89.8° |
| N08 | C07 | H6 | H7 | 116.6° | 120.0° |
| C07 | N08 | C09 | H8 | 1.3° | 0.1° |
| O16 | C15 | N17 | H12 | 179.6° | 180.0° |
| C07 | C06 | C21 | C05 | 179.6° | 179.7° |
| C07 | C06 | C21 | C22 | 179.8° | 180.0° |
| C07 | C06 | C05 | C04 | 179.9° | 179.7° |
| C07 | C06 | C05 | H5 | 0.0° | 0.2° |
| C06 | C07 | H6 | H7 | 116.6° | 120.0° |
| C07 | C06 | C21 | H15 | 0.2° | 0.2° |
| C06 | C21 | C22 | H15 | 180.0° | 179.8° |
| C21 | C06 | C05 | C04 | 0.3° | 0.0° |
| C06 | C21 | C22 | C03 | 0.1° | 0.5° |
| C21 | C06 | C05 | H5 | 179.7° | 180.0° |
| C21 | C06 | C07 | H6 | 133.1° | 150.0° |
| C21 | C06 | C07 | H7 | 109.0° | 30.0° |
| C06 | C21 | C22 | H16 | 179.9° | 180.0° |
| C05 | C06 | C21 | C22 | 0.2° | 0.2° |
| C06 | C05 | C04 | H5 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C06 | C05 | C04 | H4 | 179.8° | 180.0° |
| C05 | C06 | C07 | H6 | 46.5° | 30.3° |
| C05 | C06 | C07 | H7 | 71.3° | 150.3° |
| C05 | C06 | C21 | H15 | 179.8° | 179.9° |
| C21 | C22 | C03 | H16 | 180.0° | 179.5° |
| C21 | C22 | C03 | C04 | 0.1° | 0.5° |
| C21 | C22 | C03 | O02 | 179.9° | 179.7° |
| C05 | C04 | C03 | C22 | 0.1° | 0.3° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | O02 | 179.9° | 180.0° |
| C22 | C03 | C04 | O02 | 179.8° | 179.7° |
| C22 | C03 | O02 | C01 | 19.3° | 0.3° |
| C22 | C03 | C04 | H4 | 179.9° | 179.8° |
| C03 | C22 | C21 | H15 | 179.9° | 179.7° |
| C04 | C03 | O02 | C01 | 160.9° | 180.0° |
| C03 | C04 | C05 | H5 | 179.7° | 179.9° |
| C04 | C03 | C22 | H16 | 179.9° | 180.0° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| O02 | C03 | C04 | H4 | 0.1° | 0.0° |
| O02 | C03 | C22 | H16 | 0.1° | 0.3° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C04 | C05 | H5 | 0.2° | 0.0° |
| H8 | C09 | C10 | H9 | 0.3° | 0.3° |
| H10 | C12 | C13 | H11 | 0.1° | 0.0° |
| H12 | N17 | O18 | H13 | 179.8° | 0.0° |
| H15 | C21 | C22 | H16 | 0.1° | 0.2° |
