KKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C02 | N01 | doub | 1.32Å | 1.34Å | Aromatic |
| C06 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.52Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | N11 | sing | 1.47Å | 1.48Å | |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| N02 | H15 | sing | 0.97Å | 1.00Å | |
| N02 | H16 | sing | 0.97Å | 1.00Å | |
| N11 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 119.7° | 120.8° |
| C07 | C04 | C05 | 120.1° | 120.8° |
| C04 | C07 | H3 | 109.5° | 109.5° |
| C04 | C07 | H4 | 109.5° | 109.5° |
| C04 | C07 | H5 | 109.5° | 109.5° |
| C03 | C04 | C05 | 120.2° | 118.5° |
| C04 | C03 | C02 | 119.5° | 119.1° |
| C04 | C03 | H1 | 120.3° | 120.4° |
| C04 | C05 | C06 | 118.4° | 119.4° |
| C04 | C05 | H2 | 120.8° | 120.3° |
| C03 | C02 | N02 | 121.0° | 119.7° |
| C03 | C02 | N01 | 119.3° | 120.6° |
| C02 | C03 | H1 | 120.3° | 120.5° |
| C05 | C06 | N01 | 120.3° | 120.9° |
| C05 | C06 | C08 | 120.9° | 119.6° |
| C06 | C05 | H2 | 120.8° | 120.3° |
| N02 | C02 | N01 | 119.7° | 119.7° |
| C02 | N02 | H15 | 109.5° | 120.0° |
| C02 | N02 | H16 | 109.5° | 119.9° |
| C02 | N01 | C06 | 122.4° | 121.6° |
| N01 | C06 | C08 | 118.8° | 119.6° |
| C06 | C08 | C09 | 109.5° | 109.4° |
| C06 | C08 | H6 | 109.5° | 109.5° |
| C06 | C08 | H7 | 109.5° | 109.4° |
| C08 | C09 | C10 | 109.8° | 109.4° |
| C09 | C08 | H6 | 109.5° | 109.5° |
| C09 | C08 | H7 | 109.4° | 109.5° |
| C08 | C09 | H8 | 109.4° | 109.5° |
| C08 | C09 | H9 | 109.4° | 109.5° |
| C09 | C10 | N11 | 109.6° | 109.4° |
| C10 | C09 | H8 | 109.4° | 109.5° |
| C10 | C09 | H9 | 109.4° | 109.5° |
| C09 | C10 | H10 | 109.5° | 109.5° |
| C09 | C10 | H11 | 109.4° | 109.5° |
| C10 | N11 | C12 | 110.2° | 111.0° |
| N11 | C10 | H10 | 109.4° | 109.5° |
| N11 | C10 | H11 | 109.4° | 109.4° |
| C10 | N11 | H17 | 109.3° | 111.0° |
| N11 | C12 | H12 | 109.5° | 109.5° |
| N11 | C12 | H13 | 109.5° | 109.5° |
| N11 | C12 | H14 | 109.5° | 109.4° |
| C12 | N11 | H17 | 109.3° | 111.0° |
| H3 | C07 | H4 | 109.5° | 109.5° |
| H3 | C07 | H5 | 109.5° | 109.5° |
| H4 | C07 | H5 | 109.4° | 109.4° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H8 | C09 | H9 | 109.4° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H14 | 109.4° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H15 | N02 | H16 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 179.4° | 180.0° |
| C07 | C04 | C03 | C02 | 179.2° | 180.0° |
| C07 | C04 | C05 | C06 | 179.3° | 180.0° |
| C07 | C04 | C03 | H1 | 0.8° | 0.0° |
| C07 | C04 | C05 | H2 | 0.6° | 0.0° |
| C04 | C07 | H3 | H4 | 120.0° | 120.0° |
| C04 | C07 | H3 | H5 | 120.0° | 120.0° |
| C04 | C07 | H4 | H5 | 120.0° | 119.9° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C04 | C03 | C02 | N02 | 179.9° | 180.0° |
| C04 | C03 | C02 | N01 | 0.1° | 0.2° |
| C03 | C04 | C05 | H2 | 180.0° | 180.0° |
| C03 | C04 | C07 | H3 | 89.7° | 90.0° |
| C03 | C04 | C07 | H4 | 150.3° | 150.0° |
| C03 | C04 | C07 | H5 | 30.3° | 30.1° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C04 | C05 | C06 | H2 | 180.0° | 180.0° |
| C04 | C05 | C06 | N01 | 0.2° | 0.2° |
| C04 | C05 | C06 | C08 | 179.5° | 180.0° |
| C05 | C04 | C03 | H1 | 179.8° | 180.0° |
| C05 | C04 | C07 | H3 | 89.7° | 90.0° |
| C05 | C04 | C07 | H4 | 30.4° | 30.0° |
| C05 | C04 | C07 | H5 | 150.3° | 149.9° |
| C03 | C02 | N02 | N01 | 179.9° | 179.8° |
| C03 | C02 | N01 | C06 | 0.2° | 0.5° |
| C03 | C02 | N02 | H15 | 179.9° | 179.8° |
| C03 | C02 | N02 | H16 | 60.1° | 0.2° |
| C05 | C06 | N01 | C02 | 0.4° | 0.5° |
| C05 | C06 | N01 | C08 | 179.7° | 179.8° |
| C05 | C06 | C08 | C09 | 88.6° | 125.0° |
| C05 | C06 | C08 | H6 | 151.4° | 115.0° |
| C05 | C06 | C08 | H7 | 31.4° | 5.1° |
| N02 | C02 | N01 | C06 | 179.7° | 179.7° |
| N02 | C02 | C03 | H1 | 0.0° | 0.1° |
| C02 | N02 | H15 | H16 | 120.0° | 179.9° |
| C02 | N01 | C06 | C08 | 179.4° | 179.7° |
| N01 | C02 | C03 | H1 | 179.9° | 179.8° |
| N01 | C02 | N02 | H15 | 0.0° | 0.1° |
| N01 | C02 | N02 | H16 | 120.0° | 180.0° |
| N01 | C06 | C08 | C09 | 91.7° | 54.8° |
| N01 | C06 | C05 | H2 | 179.8° | 179.8° |
| N01 | C06 | C08 | H6 | 28.3° | 65.2° |
| N01 | C06 | C08 | H7 | 148.3° | 174.7° |
| C06 | C08 | C09 | H6 | 120.0° | 120.0° |
| C06 | C08 | C09 | H7 | 120.0° | 119.9° |
| C06 | C08 | C09 | C10 | 175.2° | 180.0° |
| C08 | C06 | C05 | H2 | 0.5° | 0.1° |
| C06 | C08 | H6 | H7 | 120.0° | 120.0° |
| C06 | C08 | C09 | H8 | 55.1° | 60.0° |
| C06 | C08 | C09 | H9 | 64.8° | 60.1° |
| C08 | C09 | C10 | H8 | 120.1° | 120.0° |
| C08 | C09 | C10 | H9 | 120.1° | 119.9° |
| C08 | C09 | C10 | N11 | 19.3° | 180.0° |
| C09 | C08 | H6 | H7 | 119.9° | 120.0° |
| C08 | C09 | H8 | H9 | 119.8° | 120.0° |
| C08 | C09 | C10 | H10 | 139.3° | 60.0° |
| C08 | C09 | C10 | H11 | 100.7° | 60.1° |
| C09 | C10 | N11 | H10 | 120.1° | 120.0° |
| C09 | C10 | N11 | H11 | 120.0° | 119.9° |
| C09 | C10 | N11 | C12 | 167.7° | 180.0° |
| C10 | C09 | C08 | H6 | 64.8° | 60.0° |
| C10 | C09 | C08 | H7 | 55.2° | 60.1° |
| C10 | C09 | H8 | H9 | 119.9° | 120.0° |
| C09 | C10 | H10 | H11 | 119.9° | 120.0° |
| C09 | C10 | N11 | H17 | 72.1° | 56.0° |
| C10 | N11 | C12 | H17 | 120.1° | 124.0° |
| N11 | C10 | C09 | H8 | 100.8° | 60.0° |
| N11 | C10 | C09 | H9 | 139.3° | 60.1° |
| N11 | C10 | H10 | H11 | 119.9° | 120.0° |
| C10 | N11 | C12 | H12 | 180.0° | 60.0° |
| C10 | N11 | C12 | H13 | 60.0° | 60.0° |
| C10 | N11 | C12 | H14 | 60.0° | 180.0° |
| C12 | N11 | C10 | H10 | 47.7° | 60.0° |
| C12 | N11 | C10 | H11 | 72.3° | 60.0° |
| N11 | C12 | H12 | H13 | 120.0° | 120.0° |
| N11 | C12 | H12 | H14 | 120.0° | 120.0° |
| N11 | C12 | H13 | H14 | 120.0° | 120.0° |
| H3 | C07 | H4 | H5 | 120.0° | 120.0° |
| H6 | C08 | C09 | H8 | 175.1° | 180.0° |
| H6 | C08 | C09 | H9 | 55.3° | 59.9° |
| H7 | C08 | C09 | H8 | 64.9° | 59.9° |
| H7 | C08 | C09 | H9 | 175.2° | 180.0° |
| H8 | C09 | C10 | H10 | 19.3° | 180.0° |
| H8 | C09 | C10 | H11 | 139.2° | 59.9° |
| H9 | C09 | C10 | H10 | 100.6° | 59.9° |
| H9 | C09 | C10 | H11 | 19.3° | 180.0° |
| H10 | C10 | N11 | H17 | 167.8° | 176.0° |
| H11 | C10 | N11 | H17 | 47.9° | 63.9° |
| H12 | C12 | H13 | H14 | 120.0° | 120.0° |
| H12 | C12 | N11 | H17 | 59.8° | 176.0° |
| H13 | C12 | N11 | H17 | 179.9° | 64.0° |
| H14 | C12 | N11 | H17 | 60.1° | 56.0° |
