KDK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C02 | sing | 1.51Å | 1.58Å | |
| C15 | C16 | sing | 1.53Å | 1.57Å | |
| S01 | C02 | sing | 1.71Å | 1.74Å | Aromatic |
| S01 | C05 | sing | 1.76Å | 1.73Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| C21 | C16 | sing | 1.53Å | 1.50Å | |
| N07 | C06 | sing | 1.38Å | 1.26Å | |
| C02 | C03 | doub | 1.35Å | 1.42Å | Aromatic |
| C20 | N19 | sing | 1.47Å | 1.49Å | |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| N19 | C18 | sing | 1.47Å | 1.49Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C05 | C06 | sing | 1.47Å | 1.54Å | |
| C05 | C04 | doub | 1.35Å | 1.41Å | Aromatic |
| C06 | N08 | doub | 1.31Å | 1.44Å | |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | C09 | sing | 1.48Å | 1.41Å | |
| C14 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N07 | H1 | sing | 0.97Å | 1.00Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N08 | H082 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C15 | C16 | 114.1° | 109.5° |
| C15 | C02 | S01 | 125.0° | 124.6° |
| C15 | C02 | C03 | 128.4° | 124.7° |
| C02 | C15 | H151 | 108.3° | 109.5° |
| C02 | C15 | H152 | 108.3° | 109.4° |
| C15 | C16 | C21 | 107.2° | 109.6° |
| C15 | C16 | C17 | 110.6° | 109.5° |
| C16 | C15 | H151 | 108.3° | 109.5° |
| C16 | C15 | H152 | 108.3° | 109.4° |
| C15 | C16 | H161 | 108.0° | 109.6° |
| C02 | S01 | C05 | 97.0° | 91.7° |
| S01 | C02 | C03 | 106.6° | 110.7° |
| S01 | C05 | C06 | 123.8° | 125.2° |
| S01 | C05 | C04 | 106.2° | 109.6° |
| C20 | C21 | C16 | 115.6° | 109.3° |
| C21 | C20 | N19 | 115.7° | 109.5° |
| C21 | C20 | H201 | 107.9° | 109.5° |
| C21 | C20 | H202 | 107.9° | 109.5° |
| C20 | C21 | H211 | 107.9° | 109.5° |
| C20 | C21 | H212 | 107.9° | 109.5° |
| C21 | C16 | C17 | 113.2° | 109.1° |
| C16 | C21 | H211 | 107.9° | 109.5° |
| C16 | C21 | H212 | 107.9° | 109.5° |
| C21 | C16 | H161 | 108.7° | 109.6° |
| N07 | C06 | C05 | 119.0° | 120.0° |
| N07 | C06 | N08 | 120.2° | 120.0° |
| C06 | N07 | H1 | 120.0° | 120.0° |
| C06 | N07 | H071 | 120.0° | 119.9° |
| C02 | C03 | C04 | 114.2° | 114.6° |
| C02 | C03 | C09 | 123.2° | 122.7° |
| C20 | N19 | C18 | 114.2° | 111.2° |
| N19 | C20 | H201 | 107.9° | 109.4° |
| N19 | C20 | H202 | 107.9° | 109.4° |
| C20 | N19 | H191 | 108.3° | 111.0° |
| C16 | C17 | C18 | 113.1° | 109.3° |
| C16 | C17 | H172 | 108.6° | 109.5° |
| C16 | C17 | H171 | 108.6° | 109.6° |
| C17 | C16 | H161 | 109.0° | 109.5° |
| N19 | C18 | C17 | 113.1° | 109.5° |
| N19 | C18 | H181 | 108.5° | 109.4° |
| N19 | C18 | H182 | 108.6° | 109.5° |
| C18 | N19 | H191 | 108.3° | 111.0° |
| C18 | C17 | H172 | 108.6° | 109.5° |
| C18 | C17 | H171 | 108.6° | 109.5° |
| C17 | C18 | H181 | 108.6° | 109.5° |
| C17 | C18 | H182 | 108.5° | 109.5° |
| C06 | C05 | C04 | 130.1° | 125.2° |
| C05 | C06 | N08 | 120.8° | 120.0° |
| C05 | C04 | C03 | 116.0° | 113.5° |
| C05 | C04 | H041 | 122.0° | 123.2° |
| C06 | N08 | H082 | 112.0° | 120.1° |
| C04 | C03 | C09 | 122.5° | 122.7° |
| C03 | C04 | H041 | 122.0° | 123.3° |
| C03 | C09 | C14 | 122.4° | 120.1° |
| C03 | C09 | C10 | 117.8° | 120.1° |
| C09 | C14 | C13 | 119.9° | 119.9° |
| C14 | C09 | C10 | 119.8° | 119.8° |
| C09 | C14 | H141 | 120.0° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.1° |
| C14 | C13 | H131 | 120.0° | 119.9° |
| C13 | C14 | H141 | 120.1° | 120.1° |
| C09 | C10 | C11 | 120.3° | 119.8° |
| C09 | C10 | H101 | 119.9° | 120.1° |
| C13 | C12 | C11 | 120.2° | 120.3° |
| C12 | C13 | H131 | 120.0° | 120.0° |
| C13 | C12 | H121 | 119.9° | 119.9° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C11 | C10 | H101 | 119.8° | 120.1° |
| C10 | C11 | H111 | 120.1° | 119.9° |
| C12 | C11 | H111 | 120.1° | 120.0° |
| C11 | C12 | H121 | 119.9° | 119.8° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.4° | 109.5° |
| H1 | N07 | H071 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C15 | C16 | H151 | 120.7° | 120.0° |
| C02 | C15 | C16 | H152 | 120.7° | 119.9° |
| C15 | C02 | S01 | C03 | 178.8° | 179.8° |
| C15 | C02 | S01 | C05 | 178.9° | 180.0° |
| C02 | C15 | C16 | C21 | 178.8° | 174.3° |
| C02 | C15 | C16 | C17 | 57.4° | 66.1° |
| C15 | C02 | C03 | C04 | 179.6° | 179.9° |
| C15 | C02 | C03 | C09 | 3.3° | 0.0° |
| C02 | C15 | H151 | H152 | 117.9° | 120.0° |
| C02 | C15 | C16 | H161 | 61.8° | 54.1° |
| C16 | C15 | C02 | S01 | 106.7° | 95.6° |
| C15 | C16 | C21 | C20 | 165.4° | 177.5° |
| C15 | C16 | C21 | C17 | 122.2° | 119.9° |
| C15 | C16 | C21 | H161 | 116.5° | 120.2° |
| C16 | C15 | C02 | C03 | 74.8° | 84.7° |
| C15 | C16 | C17 | H161 | 118.6° | 120.2° |
| C15 | C16 | C17 | C18 | 170.3° | 177.6° |
| C16 | C15 | H151 | H152 | 117.9° | 120.0° |
| C15 | C16 | C17 | H172 | 69.2° | 62.5° |
| C15 | C16 | C17 | H171 | 49.8° | 57.6° |
| C15 | C16 | C21 | H211 | 73.7° | 62.5° |
| C15 | C16 | C21 | H212 | 44.5° | 57.5° |
| C02 | S01 | C05 | C06 | 179.7° | 179.9° |
| C02 | S01 | C05 | C04 | 0.6° | 0.3° |
| S01 | C02 | C03 | C04 | 0.9° | 0.2° |
| S01 | C02 | C03 | C09 | 178.0° | 179.8° |
| S01 | C02 | C15 | H151 | 14.0° | 24.4° |
| S01 | C02 | C15 | H152 | 132.6° | 144.5° |
| S01 | C05 | C06 | N07 | 11.8° | 0.2° |
| C05 | S01 | C02 | C03 | 0.2° | 0.3° |
| S01 | C05 | C06 | C04 | 178.9° | 179.8° |
| S01 | C05 | C06 | N08 | 167.7° | 179.8° |
| S01 | C05 | C04 | C03 | 1.3° | 0.2° |
| S01 | C05 | C04 | H041 | 178.7° | 179.8° |
| C20 | C21 | C16 | H211 | 120.9° | 119.9° |
| C20 | C21 | C16 | H212 | 120.9° | 120.0° |
| C21 | C20 | N19 | H201 | 120.9° | 120.0° |
| C21 | C20 | N19 | H202 | 120.9° | 120.0° |
| C20 | C21 | C16 | C17 | 43.1° | 57.7° |
| C21 | C20 | N19 | C18 | 41.2° | 61.7° |
| C21 | C20 | H201 | H202 | 117.2° | 120.1° |
| C20 | C21 | H211 | H212 | 117.2° | 120.1° |
| C20 | C21 | C16 | H161 | 78.1° | 62.2° |
| C21 | C20 | N19 | H191 | 79.5° | 62.3° |
| C16 | C21 | C20 | N19 | 38.9° | 59.2° |
| C21 | C16 | C17 | H161 | 121.1° | 119.9° |
| C21 | C16 | C17 | C18 | 50.0° | 57.7° |
| C21 | C16 | C15 | H151 | 60.5° | 65.6° |
| C21 | C16 | C15 | H152 | 58.1° | 54.4° |
| C21 | C16 | C17 | H172 | 170.6° | 177.6° |
| C21 | C16 | C17 | H171 | 70.5° | 62.3° |
| C16 | C21 | C20 | H201 | 159.7° | 179.2° |
| C16 | C21 | C20 | H202 | 82.0° | 60.8° |
| C16 | C21 | H211 | H212 | 117.2° | 120.1° |
| N07 | C06 | C05 | N08 | 179.4° | 180.0° |
| N07 | C06 | C05 | C04 | 169.4° | 180.0° |
| C06 | N07 | H1 | H071 | 180.0° | 179.9° |
| N07 | C06 | N08 | H082 | 179.4° | 180.0° |
| C02 | C03 | C04 | C05 | 1.5° | 0.1° |
| C02 | C03 | C04 | C09 | 177.2° | 180.0° |
| C02 | C03 | C09 | C14 | 51.8° | 56.2° |
| C02 | C03 | C09 | C10 | 126.5° | 123.8° |
| C03 | C02 | C15 | H151 | 164.5° | 155.3° |
| C03 | C02 | C15 | H152 | 45.9° | 35.3° |
| C02 | C03 | C04 | H041 | 178.5° | 180.0° |
| C20 | N19 | C18 | H191 | 120.7° | 124.1° |
| C20 | N19 | C18 | C17 | 48.1° | 61.7° |
| N19 | C20 | H201 | H202 | 117.2° | 119.9° |
| N19 | C20 | C21 | H211 | 159.8° | 179.1° |
| N19 | C20 | C21 | H212 | 82.0° | 60.8° |
| C20 | N19 | C18 | H181 | 168.6° | 58.3° |
| C20 | N19 | C18 | H182 | 72.5° | 178.2° |
| C16 | C17 | C18 | N19 | 53.0° | 59.2° |
| C16 | C17 | C18 | H172 | 120.5° | 119.9° |
| C16 | C17 | C18 | H171 | 120.5° | 120.1° |
| C17 | C16 | C15 | H151 | 63.3° | 54.0° |
| C17 | C16 | C15 | H152 | 178.1° | 174.0° |
| C16 | C17 | H172 | H171 | 118.4° | 120.1° |
| C17 | C16 | C21 | H211 | 164.0° | 177.6° |
| C17 | C16 | C21 | H212 | 77.8° | 62.4° |
| C16 | C17 | C18 | H181 | 173.6° | 60.8° |
| C16 | C17 | C18 | H182 | 67.5° | 179.2° |
| N19 | C18 | C17 | H181 | 120.6° | 120.0° |
| N19 | C18 | C17 | H182 | 120.6° | 120.0° |
| N19 | C18 | C17 | H172 | 173.6° | 179.1° |
| N19 | C18 | C17 | H171 | 67.5° | 60.9° |
| C18 | N19 | C20 | H201 | 162.1° | 178.2° |
| C18 | N19 | C20 | H202 | 79.7° | 58.3° |
| N19 | C18 | H181 | H182 | 118.3° | 120.0° |
| C18 | C17 | H172 | H171 | 118.4° | 120.0° |
| C18 | C17 | C16 | H161 | 71.1° | 62.3° |
| C17 | C18 | H181 | H182 | 118.3° | 120.1° |
| C17 | C18 | N19 | H191 | 72.7° | 62.4° |
| C06 | C05 | C04 | C03 | 179.7° | 180.0° |
| C06 | C05 | C04 | H041 | 0.3° | 0.0° |
| C05 | C06 | N07 | H1 | 179.4° | 0.0° |
| C05 | C06 | N07 | H071 | 0.5° | 180.0° |
| C05 | C06 | N08 | H082 | 0.0° | 0.0° |
| C04 | C05 | C06 | N08 | 11.2° | 0.0° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C05 | C04 | C03 | C09 | 178.6° | 180.0° |
| N08 | C06 | N07 | H1 | 0.0° | 180.0° |
| N08 | C06 | N07 | H071 | 180.0° | 0.0° |
| C04 | C03 | C09 | C14 | 131.3° | 123.8° |
| C04 | C03 | C09 | C10 | 50.4° | 56.2° |
| C03 | C09 | C14 | C10 | 178.3° | 180.0° |
| C03 | C09 | C14 | C13 | 179.2° | 179.5° |
| C03 | C09 | C10 | C11 | 179.5° | 180.0° |
| C03 | C09 | C10 | H101 | 0.5° | 0.3° |
| C09 | C03 | C04 | H041 | 1.4° | 0.0° |
| C03 | C09 | C14 | H141 | 0.8° | 0.0° |
| C09 | C14 | C13 | H141 | 180.0° | 179.5° |
| C09 | C14 | C13 | C12 | 0.2° | 0.8° |
| C14 | C09 | C10 | C11 | 1.2° | 0.0° |
| C14 | C09 | C10 | H101 | 178.9° | 179.7° |
| C09 | C14 | C13 | H131 | 179.8° | 179.8° |
| C13 | C14 | C09 | C10 | 0.9° | 0.5° |
| C14 | C13 | C12 | H131 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 0.2° | 0.5° |
| C14 | C13 | C12 | H121 | 179.8° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.7° | 0.3° |
| C09 | C10 | C11 | H111 | 179.3° | 179.7° |
| C10 | C09 | C14 | H141 | 179.1° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | H121 | 180.0° | 179.4° |
| C13 | C12 | C11 | H111 | 180.0° | 180.0° |
| C12 | C13 | C14 | H141 | 179.8° | 179.7° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | H121 | 179.9° | 179.5° |
| C12 | C11 | C10 | H101 | 179.3° | 179.9° |
| C11 | C12 | C13 | H131 | 179.8° | 180.0° |
| H101 | C10 | C11 | H111 | 0.7° | 0.1° |
| H131 | C13 | C12 | H121 | 0.2° | 0.5° |
| H131 | C13 | C14 | H141 | 0.3° | 0.2° |
| H151 | C15 | C16 | H161 | 177.5° | 174.1° |
| H152 | C15 | C16 | H161 | 58.9° | 65.8° |
| H172 | C17 | C16 | H161 | 49.4° | 57.6° |
| H172 | C17 | C18 | H181 | 65.9° | 59.1° |
| H172 | C17 | C18 | H182 | 53.0° | 60.9° |
| H171 | C17 | C16 | H161 | 168.3° | 177.7° |
| H171 | C17 | C18 | H181 | 53.0° | 179.2° |
| H171 | C17 | C18 | H182 | 171.9° | 59.2° |
| H201 | C20 | C21 | H211 | 79.3° | 60.9° |
| H201 | C20 | C21 | H212 | 38.8° | 59.2° |
| H201 | C20 | N19 | H191 | 41.4° | 57.7° |
| H202 | C20 | C21 | H211 | 38.9° | 59.2° |
| H202 | C20 | C21 | H212 | 157.1° | 179.2° |
| H202 | C20 | N19 | H191 | 159.6° | 177.7° |
| H211 | C21 | C16 | H161 | 42.8° | 57.7° |
| H212 | C21 | C16 | H161 | 161.0° | 177.8° |
| H111 | C11 | C12 | H121 | 0.0° | 0.5° |
| H181 | C18 | N19 | H191 | 47.9° | 177.6° |
| H182 | C18 | N19 | H191 | 166.8° | 57.7° |
