2KU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O12 | sing | 1.43Å | 1.43Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C13 | O12 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.33Å | Aromatic |
| C6 | N10 | sing | 1.38Å | 1.33Å | |
| N7 | C8 | doub | 1.30Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O12 | C13 | 109.5° | 114.0° |
| O12 | C15 | H151 | 109.5° | 109.5° |
| O12 | C15 | H152 | 109.5° | 109.4° |
| O12 | C15 | H153 | 109.5° | 109.5° |
| C12 | C13 | O12 | 109.5° | 109.5° |
| C13 | C12 | C11 | 110.9° | 109.5° |
| C12 | C13 | H131 | 109.5° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C13 | C12 | H121 | 109.0° | 109.5° |
| C13 | C12 | H122 | 109.0° | 109.5° |
| O12 | C13 | H131 | 109.4° | 109.5° |
| O12 | C13 | H132 | 109.4° | 109.5° |
| C12 | C11 | N10 | 109.5° | 109.5° |
| C11 | C12 | H121 | 109.0° | 109.5° |
| C11 | C12 | H122 | 109.0° | 109.5° |
| C12 | C11 | H111 | 109.4° | 109.5° |
| C12 | C11 | H112 | 109.5° | 109.5° |
| C11 | N10 | C6 | 120.0° | 120.0° |
| N10 | C11 | H111 | 109.5° | 109.5° |
| N10 | C11 | H112 | 109.5° | 109.5° |
| C11 | N10 | H10 | 106.1° | 120.0° |
| C2 | N1 | C6 | 120.6° | 121.2° |
| N1 | C2 | N3 | 121.5° | 122.4° |
| N1 | C2 | H2 | 119.3° | 118.8° |
| N1 | C6 | C5 | 119.0° | 118.5° |
| N1 | C6 | N10 | 120.5° | 120.7° |
| C2 | N3 | C4 | 120.5° | 120.6° |
| N3 | C2 | H2 | 119.3° | 118.7° |
| N3 | C4 | C5 | 119.5° | 119.1° |
| N3 | C4 | N9 | 133.1° | 135.0° |
| C5 | C4 | N9 | 107.4° | 106.0° |
| C4 | C5 | C6 | 118.9° | 118.2° |
| C4 | C5 | N7 | 107.7° | 107.1° |
| C4 | N9 | C8 | 108.0° | 107.5° |
| C4 | N9 | H9 | 126.0° | 126.2° |
| C6 | C5 | N7 | 133.4° | 134.7° |
| C5 | C6 | N10 | 120.4° | 120.8° |
| C5 | N7 | C8 | 107.9° | 109.4° |
| C6 | N10 | H10 | 106.1° | 120.0° |
| N7 | C8 | N9 | 109.0° | 109.9° |
| N7 | C8 | H8 | 125.5° | 125.0° |
| C8 | N9 | H9 | 126.0° | 126.3° |
| N9 | C8 | H8 | 125.5° | 125.0° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H121 | C12 | H122 | 110.0° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | O12 | C13 | C12 | 152.6° | 180.0° |
| O12 | C15 | H151 | H152 | 120.0° | 120.0° |
| O12 | C15 | H151 | H153 | 120.0° | 120.0° |
| O12 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | O12 | C13 | H131 | 87.4° | 60.0° |
| C15 | O12 | C13 | H132 | 32.5° | 60.0° |
| C12 | C13 | O12 | H131 | 120.0° | 120.0° |
| C12 | C13 | O12 | H132 | 120.0° | 120.0° |
| C13 | C12 | C11 | H121 | 120.0° | 120.0° |
| C13 | C12 | C11 | H122 | 120.0° | 120.0° |
| C13 | C12 | C11 | N10 | 44.3° | 180.0° |
| C12 | C13 | H131 | H132 | 120.0° | 120.0° |
| C13 | C12 | H121 | H122 | 119.4° | 120.0° |
| C13 | C12 | C11 | H111 | 164.3° | 60.0° |
| C13 | C12 | C11 | H112 | 75.7° | 60.0° |
| O12 | C13 | C12 | C11 | 24.6° | 180.0° |
| C13 | O12 | C15 | H151 | 180.0° | 60.0° |
| C13 | O12 | C15 | H152 | 60.0° | 180.0° |
| C13 | O12 | C15 | H153 | 60.0° | 60.0° |
| O12 | C13 | H131 | H132 | 120.0° | 120.0° |
| O12 | C13 | C12 | H121 | 144.6° | 60.0° |
| O12 | C13 | C12 | H122 | 95.4° | 60.0° |
| C12 | C11 | N10 | H111 | 120.0° | 120.0° |
| C12 | C11 | N10 | H112 | 120.0° | 120.0° |
| C12 | C11 | N10 | C6 | 166.6° | 180.0° |
| C11 | C12 | C13 | H131 | 144.6° | 60.0° |
| C11 | C12 | C13 | H132 | 95.4° | 60.0° |
| C11 | C12 | H121 | H122 | 119.4° | 120.0° |
| C12 | C11 | H111 | H112 | 120.0° | 120.0° |
| C12 | C11 | N10 | H10 | 73.4° | 0.0° |
| C11 | N10 | C6 | N1 | 146.7° | 0.0° |
| C11 | N10 | C6 | C5 | 33.3° | 180.0° |
| C11 | N10 | C6 | H10 | 120.0° | 180.0° |
| N10 | C11 | C12 | H121 | 75.7° | 60.0° |
| N10 | C11 | C12 | H122 | 164.3° | 60.0° |
| N10 | C11 | H111 | H112 | 120.0° | 120.0° |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.1° | 0.1° |
| C2 | N1 | C6 | C5 | 0.1° | 0.1° |
| C2 | N1 | C6 | N10 | 180.0° | 179.9° |
| C6 | N1 | C2 | N3 | 0.1° | 0.1° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | N10 | 179.9° | 180.0° |
| N1 | C6 | C5 | N7 | 180.0° | 179.9° |
| N1 | C6 | N10 | H10 | 93.3° | 180.0° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | N9 | 180.0° | 179.9° |
| N3 | C4 | C5 | N9 | 179.9° | 179.9° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | N7 | 180.0° | 179.9° |
| N3 | C4 | N9 | C8 | 179.9° | 179.9° |
| C4 | N3 | C2 | H2 | 179.9° | 180.0° |
| N3 | C4 | N9 | H9 | 0.1° | 0.1° |
| C4 | C5 | C6 | N7 | 179.9° | 180.0° |
| C4 | C5 | C6 | N10 | 180.0° | 180.0° |
| C4 | C5 | N7 | C8 | 0.0° | 0.0° |
| C5 | C4 | N9 | C8 | 0.0° | 0.1° |
| C5 | C4 | N9 | H9 | 180.0° | 180.0° |
| N9 | C4 | C5 | C6 | 180.0° | 179.9° |
| N9 | C4 | C5 | N7 | 0.0° | 0.1° |
| C4 | N9 | C8 | N7 | 0.0° | 0.1° |
| C4 | N9 | C8 | H9 | 180.0° | 179.9° |
| C4 | N9 | C8 | H8 | 180.0° | 180.0° |
| C6 | C5 | N7 | C8 | 180.0° | 180.0° |
| C5 | C6 | N10 | H10 | 86.7° | 0.0° |
| N7 | C5 | C6 | N10 | 0.0° | 0.1° |
| C5 | N7 | C8 | N9 | 0.0° | 0.0° |
| C5 | N7 | C8 | H8 | 180.0° | 180.0° |
| C6 | N10 | C11 | H111 | 46.6° | 60.0° |
| C6 | N10 | C11 | H112 | 73.4° | 60.0° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | H9 | 180.0° | 180.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H131 | C13 | C12 | H121 | 95.5° | 60.0° |
| H131 | C13 | C12 | H122 | 24.5° | 180.0° |
| H132 | C13 | C12 | H121 | 24.6° | 180.0° |
| H132 | C13 | C12 | H122 | 144.6° | 60.0° |
| H121 | C12 | C11 | H111 | 44.3° | 180.0° |
| H121 | C12 | C11 | H112 | 164.3° | 60.0° |
| H122 | C12 | C11 | H111 | 75.7° | 60.0° |
| H122 | C12 | C11 | H112 | 44.3° | NaN° |
| H111 | C11 | N10 | H10 | 166.6° | 120.0° |
| H112 | C11 | N10 | H10 | 46.6° | 120.0° |
| H9 | N9 | C8 | H8 | 0.0° | 0.1° |
