KDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL04 | C03 | sing | 1.74Å | 1.77Å | |
| C05 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.42Å | Aromatic |
| C02 | CL01 | sing | 1.74Å | 1.76Å | |
| C02 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.42Å | Aromatic |
| C08 | N09 | sing | 1.40Å | 1.44Å | |
| N09 | N10 | sing | 1.41Å | 1.43Å | Aromatic |
| N09 | C13 | sing | 1.36Å | 1.38Å | Aromatic |
| N10 | N11 | doub | 1.29Å | 1.38Å | Aromatic |
| N14 | C13 | sing | 1.38Å | 1.43Å | |
| N14 | C15 | sing | 1.47Å | 1.47Å | |
| C13 | N12 | doub | 1.32Å | 1.36Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| N11 | N12 | sing | 1.28Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.55Å | |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | N24 | doub | 1.32Å | 1.35Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| N24 | C23 | sing | 1.32Å | 1.33Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.43Å | |
| O22 | C23 | sing | 1.36Å | 1.42Å | |
| C23 | C28 | doub | 1.39Å | 1.42Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.43Å | Aromatic |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL04 | C03 | C05 | 118.8° | 120.0° |
| CL04 | C03 | C02 | 119.9° | 120.0° |
| C03 | C05 | C06 | 118.5° | 120.1° |
| C05 | C03 | C02 | 121.2° | 120.0° |
| C03 | C05 | H051 | 120.8° | 119.9° |
| C05 | C06 | C07 | 120.3° | 120.1° |
| C06 | C05 | H051 | 120.7° | 119.9° |
| C05 | C06 | H061 | 119.8° | 120.0° |
| C03 | C02 | CL01 | 120.0° | 120.1° |
| C03 | C02 | C08 | 120.9° | 119.9° |
| C06 | C07 | C08 | 121.1° | 119.9° |
| C07 | C06 | H061 | 119.9° | 119.9° |
| C06 | C07 | H071 | 119.5° | 120.0° |
| CL01 | C02 | C08 | 119.1° | 120.0° |
| C02 | C08 | C07 | 118.0° | 119.9° |
| C02 | C08 | N09 | 123.0° | 120.1° |
| C07 | C08 | N09 | 119.0° | 120.1° |
| C08 | C07 | H071 | 119.5° | 120.0° |
| C08 | N09 | N10 | 120.4° | 127.4° |
| C08 | N09 | C13 | 131.3° | 127.4° |
| N10 | N09 | C13 | 108.3° | 105.2° |
| N09 | N10 | N11 | 103.9° | 106.8° |
| N09 | C13 | N14 | 124.6° | 126.5° |
| N09 | C13 | N12 | 110.2° | 107.0° |
| N10 | N11 | N12 | 112.0° | 110.4° |
| C13 | N14 | C15 | 124.6° | 120.0° |
| N14 | C13 | N12 | 125.2° | 126.5° |
| C13 | N14 | H141 | 105.6° | 120.0° |
| N14 | C15 | C16 | 113.0° | 109.5° |
| N14 | C15 | H152 | 108.6° | 109.5° |
| N14 | C15 | H151 | 108.6° | 109.5° |
| C15 | N14 | H141 | 105.6° | 120.0° |
| C13 | N12 | N11 | 105.6° | 110.6° |
| C18 | C17 | C16 | 122.4° | 120.1° |
| C17 | C18 | C19 | 119.0° | 120.1° |
| C18 | C17 | H171 | 118.8° | 119.9° |
| C17 | C18 | H181 | 120.5° | 120.0° |
| C17 | C16 | C15 | 118.8° | 120.1° |
| C17 | C16 | C21 | 116.6° | 120.0° |
| C16 | C17 | H171 | 118.8° | 120.0° |
| C15 | C16 | C21 | 124.6° | 120.0° |
| C16 | C15 | H152 | 108.6° | 109.4° |
| C16 | C15 | H151 | 108.6° | 109.5° |
| C18 | C19 | C20 | 119.7° | 120.1° |
| C19 | C18 | H181 | 120.5° | 120.0° |
| C18 | C19 | H191 | 120.2° | 120.0° |
| C16 | C21 | C20 | 121.9° | 119.8° |
| C16 | C21 | O22 | 120.5° | 120.1° |
| C19 | C20 | C21 | 120.5° | 119.9° |
| C19 | C20 | H201 | 119.7° | 120.1° |
| C20 | C19 | H191 | 120.1° | 119.9° |
| N24 | C25 | C26 | 122.2° | 120.9° |
| C25 | N24 | C23 | 120.1° | 121.6° |
| N24 | C25 | H251 | 118.9° | 119.5° |
| C25 | C26 | C27 | 118.3° | 119.3° |
| C25 | C26 | H261 | 120.9° | 120.4° |
| C26 | C25 | H251 | 118.9° | 119.6° |
| N24 | C23 | O22 | 116.6° | 119.7° |
| N24 | C23 | C28 | 122.9° | 120.6° |
| C20 | C21 | O22 | 117.6° | 120.0° |
| C21 | C20 | H201 | 119.7° | 120.0° |
| C21 | O22 | C23 | 116.1° | 117.9° |
| O22 | C23 | C28 | 120.5° | 119.6° |
| C23 | C28 | C27 | 117.6° | 119.1° |
| C23 | C28 | H281 | 121.2° | 120.4° |
| C26 | C27 | C28 | 118.9° | 118.5° |
| C27 | C26 | H261 | 120.8° | 120.4° |
| C26 | C27 | H271 | 120.5° | 120.7° |
| C27 | C28 | H281 | 121.2° | 120.4° |
| C28 | C27 | H271 | 120.6° | 120.8° |
| H152 | C15 | H151 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL04 | C03 | C05 | C02 | 180.0° | 179.9° |
| CL04 | C03 | C05 | C06 | 180.0° | 179.9° |
| CL04 | C03 | C02 | CL01 | 0.1° | 0.1° |
| CL04 | C03 | C02 | C08 | 179.4° | 179.8° |
| CL04 | C03 | C05 | H051 | 0.0° | 0.1° |
| C03 | C05 | C06 | H051 | 180.0° | 179.9° |
| C03 | C05 | C06 | C07 | 0.0° | 0.1° |
| C05 | C03 | C02 | CL01 | 179.9° | 180.0° |
| C05 | C03 | C02 | C08 | 0.6° | 0.3° |
| C03 | C05 | C06 | H061 | 180.0° | 179.9° |
| C06 | C05 | C03 | C02 | 0.0° | 0.0° |
| C05 | C06 | C07 | H061 | 180.0° | 179.8° |
| C05 | C06 | C07 | C08 | 0.5° | 0.2° |
| C05 | C06 | C07 | H071 | 179.5° | 180.0° |
| C03 | C02 | CL01 | C08 | 179.4° | 179.7° |
| C03 | C02 | C08 | C07 | 1.0° | 0.5° |
| C03 | C02 | C08 | N09 | 179.2° | 179.7° |
| C02 | C03 | C05 | H051 | 180.0° | 180.0° |
| C06 | C07 | C08 | C02 | 1.0° | 0.5° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C06 | C07 | C08 | N09 | 179.2° | 179.8° |
| C07 | C06 | C05 | H051 | 180.0° | 180.0° |
| CL01 | C02 | C08 | C07 | 179.6° | 179.7° |
| CL01 | C02 | C08 | N09 | 1.5° | 0.0° |
| C02 | C08 | C07 | N09 | 178.2° | 179.7° |
| C02 | C08 | N09 | N10 | 74.4° | 47.8° |
| C02 | C08 | N09 | C13 | 105.9° | 132.2° |
| C02 | C08 | C07 | H071 | 179.0° | 179.7° |
| C07 | C08 | N09 | N10 | 107.4° | 131.9° |
| C07 | C08 | N09 | C13 | 72.3° | 48.1° |
| C08 | C07 | C06 | H061 | 179.5° | 179.7° |
| C08 | N09 | N10 | C13 | 179.8° | 180.0° |
| C08 | N09 | N10 | N11 | 180.0° | 180.0° |
| C08 | N09 | C13 | N14 | 0.1° | 0.0° |
| C08 | N09 | C13 | N12 | 180.0° | 180.0° |
| N09 | C08 | C07 | H071 | 0.8° | 0.0° |
| N10 | N09 | C13 | N14 | 179.8° | 180.0° |
| N10 | N09 | C13 | N12 | 0.2° | 0.0° |
| N09 | N10 | N11 | N12 | 0.1° | 0.0° |
| C13 | N09 | N10 | N11 | 0.2° | 0.0° |
| N09 | C13 | N14 | N12 | 180.0° | 180.0° |
| N09 | C13 | N14 | C15 | 173.9° | 175.1° |
| N09 | C13 | N12 | N11 | 0.1° | 0.0° |
| N09 | C13 | N14 | H141 | 64.0° | 4.8° |
| N10 | N11 | N12 | C13 | 0.0° | 0.0° |
| C13 | N14 | C15 | H141 | 122.1° | 179.9° |
| N14 | C13 | N12 | N11 | 179.9° | 180.0° |
| C13 | N14 | C15 | C16 | 60.5° | 180.0° |
| C13 | N14 | C15 | H152 | 60.0° | 60.0° |
| C13 | N14 | C15 | H151 | 179.0° | 60.0° |
| C15 | N14 | C13 | N12 | 6.1° | 4.9° |
| N14 | C15 | C16 | C17 | 32.7° | 99.9° |
| N14 | C15 | C16 | H152 | 120.5° | 120.0° |
| N14 | C15 | C16 | H151 | 120.5° | 120.1° |
| N14 | C15 | C16 | C21 | 146.8° | 80.0° |
| N14 | C15 | H152 | H151 | 118.4° | 120.0° |
| N12 | C13 | N14 | H141 | 116.0° | 175.2° |
| C18 | C17 | C16 | H171 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 179.9° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C18 | C17 | C16 | C21 | 0.6° | 0.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H191 | 179.9° | 179.9° |
| C17 | C16 | C15 | C21 | 179.4° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C17 | C16 | C21 | C20 | 0.6° | 0.0° |
| C17 | C16 | C21 | O22 | 179.8° | 180.0° |
| C17 | C16 | C15 | H152 | 153.2° | 20.0° |
| C17 | C16 | C15 | H151 | 87.9° | 140.0° |
| C16 | C17 | C18 | H181 | 179.7° | 180.0° |
| C15 | C16 | C21 | C20 | 180.0° | 180.0° |
| C15 | C16 | C21 | O22 | 0.3° | 0.0° |
| C16 | C15 | H152 | H151 | 118.4° | 120.0° |
| C15 | C16 | C17 | H171 | 0.0° | 0.3° |
| C16 | C15 | N14 | H141 | 177.4° | 0.1° |
| C18 | C19 | C20 | H191 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C17 | H171 | 179.7° | 179.7° |
| C18 | C19 | C20 | H201 | 179.9° | 180.0° |
| C16 | C21 | C20 | C19 | 0.3° | 0.0° |
| C16 | C21 | C20 | O22 | 179.7° | 180.0° |
| C16 | C21 | O22 | C23 | 84.2° | 86.1° |
| C21 | C16 | C15 | H152 | 26.3° | 160.0° |
| C21 | C16 | C15 | H151 | 92.7° | 40.1° |
| C21 | C16 | C17 | H171 | 179.5° | 179.7° |
| C16 | C21 | C20 | H201 | 179.7° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C19 | C20 | C21 | O22 | 180.0° | 180.0° |
| C20 | C19 | C18 | H181 | 180.0° | 180.0° |
| N24 | C25 | C26 | H251 | 180.0° | 179.9° |
| C25 | N24 | C23 | O22 | 179.6° | 179.7° |
| C25 | N24 | C23 | C28 | 0.3° | 0.3° |
| N24 | C25 | C26 | C27 | 0.1° | 0.1° |
| N24 | C25 | C26 | H261 | 179.9° | 179.7° |
| C26 | C25 | N24 | C23 | 0.2° | 0.1° |
| C25 | C26 | C27 | H261 | 180.0° | 179.6° |
| C25 | C26 | C27 | C28 | 0.1° | 0.4° |
| C25 | C26 | C27 | H271 | 179.9° | 179.7° |
| N24 | C23 | O22 | C21 | 36.8° | 4.9° |
| N24 | C23 | O22 | C28 | 179.3° | 180.0° |
| N24 | C23 | C28 | C27 | 0.3° | 0.6° |
| N24 | C23 | C28 | H281 | 179.7° | 180.0° |
| C23 | N24 | C25 | H251 | 179.8° | 180.0° |
| C20 | C21 | O22 | C23 | 95.5° | 93.9° |
| C21 | C20 | C19 | H191 | 179.9° | 180.0° |
| C21 | O22 | C23 | C28 | 142.5° | 175.1° |
| O22 | C21 | C20 | H201 | 0.0° | 0.0° |
| O22 | C23 | C28 | C27 | 179.6° | 179.4° |
| O22 | C23 | C28 | H281 | 0.4° | 0.0° |
| C23 | C28 | C27 | C26 | 0.2° | 0.6° |
| C23 | C28 | C27 | H281 | 180.0° | 179.4° |
| C23 | C28 | C27 | H271 | 179.8° | 179.4° |
| C26 | C27 | C28 | H271 | 180.0° | 180.0° |
| C26 | C27 | C28 | H281 | 179.8° | 180.0° |
| C27 | C26 | C25 | H251 | 179.9° | 180.0° |
| C28 | C27 | C26 | H261 | 179.9° | 180.0° |
| H152 | C15 | N14 | H141 | 62.1° | 120.0° |
| H151 | C15 | N14 | H141 | 56.9° | 119.9° |
| H171 | C17 | C18 | H181 | 0.3° | 0.3° |
| H201 | C20 | C19 | H191 | 0.1° | 0.0° |
| H261 | C26 | C25 | H251 | 0.1° | 0.4° |
| H261 | C26 | C27 | H271 | 0.1° | 0.0° |
| H281 | C28 | C27 | H271 | 0.2° | 0.0° |
| H051 | C05 | C06 | H061 | 0.0° | 0.1° |
| H061 | C06 | C07 | H071 | 0.5° | 0.1° |
| H181 | C18 | C19 | H191 | 0.1° | 0.0° |
