KWU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C12 | sing | 1.47Å | 1.48Å | |
| N12 | C11 | sing | 1.47Å | 1.48Å | |
| N1 | C2 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C9 | sing | 1.34Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.38Å | Aromatic |
| C3 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C11 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N4 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H120 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N12 | C11 | 108.8° | 111.0° |
| N12 | C12 | H122 | 109.5° | 109.5° |
| N12 | C12 | H123 | 109.5° | 109.5° |
| N12 | C12 | H120 | 109.4° | 109.4° |
| C12 | N12 | H121 | 109.6° | 111.0° |
| N12 | C11 | C7 | 109.8° | 109.5° |
| N12 | C11 | H111 | 109.4° | 109.5° |
| N12 | C11 | H112 | 109.4° | 109.5° |
| C11 | N12 | H121 | 109.6° | 111.0° |
| C2 | N1 | C9 | 120.7° | 119.7° |
| N1 | C2 | C3 | 120.3° | 120.7° |
| N1 | C2 | H2 | 119.9° | 119.6° |
| N1 | C9 | C8 | 120.6° | 121.1° |
| N1 | C9 | C10 | 119.1° | 119.5° |
| C2 | C3 | N4 | 119.5° | 120.7° |
| C2 | C3 | H3 | 120.3° | 119.6° |
| C3 | C2 | H2 | 119.9° | 119.7° |
| C9 | C8 | C7 | 119.8° | 119.7° |
| C8 | C9 | C10 | 120.3° | 119.3° |
| C9 | C8 | H8 | 120.1° | 120.1° |
| C8 | C7 | C11 | 120.3° | 119.5° |
| C8 | C7 | C6 | 119.9° | 121.0° |
| C7 | C8 | H8 | 120.1° | 120.1° |
| C9 | C10 | N4 | 119.9° | 119.6° |
| C9 | C10 | C5 | 119.9° | 119.3° |
| C3 | N4 | C10 | 120.6° | 119.7° |
| N4 | C3 | H3 | 120.2° | 119.6° |
| C11 | C7 | C6 | 119.8° | 119.5° |
| C7 | C11 | H111 | 109.4° | 109.5° |
| C7 | C11 | H112 | 109.4° | 109.4° |
| C7 | C6 | C5 | 119.9° | 121.0° |
| C7 | C6 | H6 | 120.1° | 119.5° |
| N4 | C10 | C5 | 120.3° | 121.1° |
| C10 | C5 | C6 | 120.2° | 119.7° |
| C10 | C5 | H5 | 119.9° | 120.1° |
| C6 | C5 | H5 | 119.9° | 120.2° |
| C5 | C6 | H6 | 120.1° | 119.5° |
| H122 | C12 | H123 | 109.5° | 109.5° |
| H122 | C12 | H120 | 109.5° | 109.4° |
| H123 | C12 | H120 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N12 | C11 | H121 | 119.9° | 124.0° |
| C12 | N12 | C11 | C7 | 160.5° | 180.0° |
| N12 | C12 | H122 | H123 | 120.0° | 120.1° |
| N12 | C12 | H122 | H120 | 120.0° | 120.0° |
| N12 | C12 | H123 | H120 | 120.0° | 120.0° |
| C12 | N12 | C11 | H111 | 40.5° | 60.0° |
| C12 | N12 | C11 | H112 | 79.4° | 60.0° |
| N12 | C11 | C7 | C8 | 105.5° | 90.1° |
| N12 | C11 | C7 | H111 | 120.1° | 120.1° |
| N12 | C11 | C7 | H112 | 120.0° | 120.0° |
| N12 | C11 | C7 | C6 | 74.3° | 90.0° |
| C11 | N12 | C12 | H122 | 180.0° | 60.0° |
| C11 | N12 | C12 | H123 | 60.0° | 180.0° |
| C11 | N12 | C12 | H120 | 60.0° | 60.0° |
| N12 | C11 | H111 | H112 | 119.8° | 120.0° |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | N1 | C9 | C8 | 179.8° | 180.0° |
| C2 | N1 | C9 | C10 | 0.2° | 0.0° |
| N1 | C2 | C3 | N4 | 0.3° | 0.1° |
| N1 | C2 | C3 | H3 | 179.7° | 179.9° |
| C9 | N1 | C2 | C3 | 0.1° | 0.0° |
| N1 | C9 | C8 | C10 | 180.0° | 180.0° |
| N1 | C9 | C8 | C7 | 179.6° | 180.0° |
| N1 | C9 | C10 | N4 | 0.3° | 0.0° |
| N1 | C9 | C10 | C5 | 179.5° | 179.9° |
| N1 | C9 | C8 | H8 | 0.4° | 0.1° |
| C9 | N1 | C2 | H2 | 179.9° | 180.0° |
| C2 | C3 | N4 | H3 | 180.0° | 179.9° |
| C2 | C3 | N4 | C10 | 0.1° | 0.1° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C11 | 179.7° | 180.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.1° |
| C8 | C9 | C10 | N4 | 179.7° | 180.0° |
| C8 | C9 | C10 | C5 | 0.5° | 0.1° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C7 | C11 | C6 | 179.8° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.1° |
| C8 | C7 | C6 | H6 | 179.7° | 179.9° |
| C8 | C7 | C11 | H111 | 134.4° | 29.9° |
| C8 | C7 | C11 | H112 | 14.6° | 149.9° |
| C9 | C10 | N4 | C3 | 0.1° | 0.1° |
| C9 | C10 | N4 | C5 | 179.8° | 179.9° |
| C9 | C10 | C5 | C6 | 0.2° | 0.1° |
| C9 | C10 | C5 | H5 | 179.8° | 179.9° |
| C10 | C9 | C8 | H8 | 179.6° | 180.0° |
| C3 | N4 | C10 | C5 | 179.6° | 180.0° |
| N4 | C3 | C2 | H2 | 179.7° | 179.9° |
| C11 | C7 | C6 | C5 | 180.0° | 180.0° |
| C11 | C7 | C6 | H6 | 0.0° | 0.1° |
| C11 | C7 | C8 | H8 | 0.3° | 0.0° |
| C7 | C11 | H111 | H112 | 119.8° | 119.9° |
| C7 | C11 | N12 | H121 | 79.6° | 56.1° |
| C7 | C6 | C5 | C10 | 0.2° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C11 | H111 | 45.8° | 150.0° |
| C6 | C7 | C11 | H112 | 165.7° | 30.1° |
| N4 | C10 | C5 | C6 | 180.0° | 180.0° |
| N4 | C10 | C5 | H5 | 0.0° | 0.0° |
| C10 | N4 | C3 | H3 | 179.8° | 180.0° |
| C10 | C5 | C6 | H5 | 180.0° | 180.0° |
| C10 | C5 | C6 | H6 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| H122 | C12 | H123 | H120 | 120.0° | 119.9° |
| H122 | C12 | N12 | H121 | 60.1° | 176.0° |
| H123 | C12 | N12 | H121 | 59.9° | 56.0° |
| H120 | C12 | N12 | H121 | 179.9° | 64.0° |
| H111 | C11 | N12 | H121 | 160.4° | 64.0° |
| H112 | C11 | N12 | H121 | 40.5° | 176.0° |
| H3 | C3 | C2 | H2 | 0.3° | 0.1° |
