K29
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.39Å | 1.43Å | Aromatic |
| C19 | C18 | sing | 1.36Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.36Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.41Å | 1.43Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.43Å | Aromatic |
| C17 | C22 | sing | 1.42Å | 1.41Å | Aromatic |
| C17 | N16 | sing | 1.34Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.41Å | 1.45Å | Aromatic |
| N16 | C15 | doub | 1.31Å | 1.33Å | Aromatic |
| C23 | C14 | doub | 1.37Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | C24 | doub | 1.38Å | 1.37Å | |
| C12 | C08 | sing | 1.39Å | 1.51Å | |
| C09 | C11 | sing | 1.53Å | 1.55Å | |
| C09 | C08 | sing | 1.51Å | 1.56Å | |
| C09 | C10 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C24 | C25 | sing | 1.39Å | 1.42Å | |
| C08 | C07 | doub | 1.39Å | 1.39Å | |
| C25 | O26 | doub | 1.22Å | 1.22Å | |
| C25 | N27 | sing | 1.37Å | 1.42Å | |
| C07 | N27 | sing | 1.36Å | 1.40Å | |
| C07 | S06 | sing | 1.77Å | 1.76Å | |
| N27 | C04 | sing | 1.46Å | 1.48Å | |
| O03 | C02 | doub | 1.21Å | 1.24Å | |
| S06 | C05 | sing | 1.82Å | 1.83Å | |
| C02 | C04 | sing | 1.51Å | 1.54Å | |
| C02 | O01 | sing | 1.34Å | 1.26Å | |
| C04 | C05 | sing | 1.53Å | 1.55Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 119.3° | 121.1° |
| C19 | C20 | C21 | 119.9° | 120.9° |
| C20 | C19 | H191 | 120.3° | 119.5° |
| C19 | C20 | H201 | 120.0° | 119.6° |
| C19 | C18 | C17 | 121.6° | 119.7° |
| C19 | C18 | H181 | 119.2° | 120.1° |
| C18 | C19 | H191 | 120.4° | 119.4° |
| C20 | C21 | C22 | 122.0° | 119.7° |
| C21 | C20 | H201 | 120.0° | 119.6° |
| C20 | C21 | H211 | 119.0° | 120.2° |
| C18 | C17 | C22 | 119.1° | 119.1° |
| C18 | C17 | N16 | 121.0° | 121.0° |
| C17 | C18 | H181 | 119.2° | 120.2° |
| C21 | C22 | C17 | 118.1° | 119.6° |
| C21 | C22 | C23 | 124.6° | 121.4° |
| C22 | C21 | H211 | 119.0° | 120.2° |
| C22 | C17 | N16 | 119.9° | 119.9° |
| C17 | C22 | C23 | 117.3° | 119.0° |
| C17 | N16 | C15 | 119.1° | 121.3° |
| C22 | C23 | C14 | 121.9° | 118.1° |
| C22 | C23 | H231 | 119.1° | 120.9° |
| N16 | C15 | C14 | 126.1° | 121.8° |
| N16 | C15 | H151 | 117.0° | 119.1° |
| C23 | C14 | C15 | 115.8° | 119.9° |
| C23 | C14 | C13 | 123.3° | 120.0° |
| C14 | C23 | H231 | 119.1° | 121.0° |
| C15 | C14 | C13 | 121.0° | 120.0° |
| C14 | C15 | H151 | 117.0° | 119.1° |
| C14 | C13 | C12 | 116.5° | 109.5° |
| C14 | C13 | H131 | 107.7° | 109.5° |
| C14 | C13 | H132 | 107.7° | 109.4° |
| C13 | C12 | C24 | 119.7° | 120.8° |
| C13 | C12 | C08 | 120.6° | 120.8° |
| C12 | C13 | H131 | 107.7° | 109.5° |
| C12 | C13 | H132 | 107.7° | 109.5° |
| C24 | C12 | C08 | 119.7° | 118.4° |
| C12 | C24 | C25 | 123.4° | 119.7° |
| C12 | C24 | H241 | 118.3° | 120.2° |
| C12 | C08 | C09 | 121.1° | 119.8° |
| C12 | C08 | C07 | 115.3° | 120.4° |
| C11 | C09 | C08 | 124.5° | 117.6° |
| C11 | C09 | C10 | 59.0° | 60.0° |
| C09 | C11 | C10 | 60.3° | 60.0° |
| C11 | C09 | H091 | 113.1° | 117.5° |
| C09 | C11 | H112 | 120.0° | 117.5° |
| C09 | C11 | H111 | 119.9° | 117.5° |
| C08 | C09 | C10 | 124.2° | 117.5° |
| C09 | C08 | C07 | 123.6° | 119.8° |
| C08 | C09 | H091 | 112.8° | 115.5° |
| C09 | C10 | C11 | 60.7° | 60.0° |
| C10 | C09 | H091 | 113.1° | 117.5° |
| C09 | C10 | H102 | 119.9° | 117.5° |
| C09 | C10 | H101 | 119.9° | 117.5° |
| C11 | C10 | H102 | 119.9° | 117.5° |
| C11 | C10 | H101 | 119.9° | 117.5° |
| C10 | C11 | H112 | 119.9° | 117.5° |
| C10 | C11 | H111 | 119.9° | 117.5° |
| C24 | C25 | O26 | 121.7° | 119.1° |
| C24 | C25 | N27 | 116.6° | 121.7° |
| C25 | C24 | H241 | 118.3° | 120.2° |
| C08 | C07 | N27 | 124.1° | 121.3° |
| C08 | C07 | S06 | 124.9° | 128.7° |
| O26 | C25 | N27 | 121.7° | 119.1° |
| C25 | N27 | C07 | 120.9° | 118.5° |
| C25 | N27 | C04 | 121.8° | 124.8° |
| N27 | C07 | S06 | 111.0° | 110.1° |
| C07 | N27 | C04 | 116.0° | 116.6° |
| C07 | S06 | C05 | 92.5° | 96.2° |
| N27 | C04 | C02 | 112.3° | 108.8° |
| N27 | C04 | C05 | 108.5° | 112.8° |
| N27 | C04 | H041 | 108.5° | 108.6° |
| O03 | C02 | C04 | 120.2° | 120.0° |
| O03 | C02 | O01 | 120.4° | 120.0° |
| S06 | C05 | C04 | 106.3° | 104.2° |
| S06 | C05 | H052 | 110.2° | 110.5° |
| S06 | C05 | H051 | 110.2° | 110.6° |
| C04 | C02 | O01 | 119.4° | 120.0° |
| C02 | C04 | C05 | 111.7° | 108.8° |
| C02 | C04 | H041 | 107.9° | 108.8° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C05 | C04 | H041 | 107.7° | 108.9° |
| C04 | C05 | H052 | 110.3° | 110.5° |
| C04 | C05 | H051 | 110.2° | 110.5° |
| H052 | C05 | H051 | 109.5° | 110.5° |
| H102 | C10 | H101 | 109.5° | 115.6° |
| H112 | C11 | H111 | 109.5° | 115.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H191 | 180.0° | 180.0° |
| C19 | C20 | C21 | H201 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C19 | C18 | H181 | 179.9° | 179.9° |
| C19 | C20 | C21 | H211 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C19 | C18 | C17 | C22 | 0.0° | 0.0° |
| C19 | C18 | C17 | N16 | 180.0° | 179.7° |
| C18 | C19 | C20 | H201 | 180.0° | 180.0° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 0.0° | 0.0° |
| C20 | C21 | C22 | C23 | 180.0° | 180.0° |
| C21 | C20 | C19 | H191 | 179.9° | 180.0° |
| C18 | C17 | C22 | C21 | 0.0° | 0.0° |
| C18 | C17 | C22 | N16 | 180.0° | 179.7° |
| C18 | C17 | C22 | C23 | 180.0° | 180.0° |
| C18 | C17 | N16 | C15 | 180.0° | 179.8° |
| C17 | C18 | C19 | H191 | 179.9° | 180.0° |
| C21 | C22 | C17 | C23 | 180.0° | 180.0° |
| C21 | C22 | C17 | N16 | 180.0° | 179.7° |
| C21 | C22 | C23 | C14 | 179.8° | 179.5° |
| C22 | C21 | C20 | H201 | 180.0° | 180.0° |
| C21 | C22 | C23 | H231 | 0.2° | 0.0° |
| C22 | C17 | N16 | C15 | 0.0° | 0.1° |
| C17 | C22 | C23 | C14 | 0.2° | 0.6° |
| C22 | C17 | C18 | H181 | 180.0° | 179.9° |
| C17 | C22 | C21 | H211 | 180.0° | 180.0° |
| C17 | C22 | C23 | H231 | 179.9° | 179.9° |
| N16 | C17 | C22 | C23 | 0.0° | 0.3° |
| C17 | N16 | C15 | C14 | 0.2° | 0.1° |
| C17 | N16 | C15 | H151 | 179.8° | 179.9° |
| N16 | C17 | C18 | H181 | 0.0° | 0.2° |
| C22 | C23 | C14 | H231 | 180.0° | 179.5° |
| C22 | C23 | C14 | C15 | 0.3° | 0.5° |
| C22 | C23 | C14 | C13 | 179.9° | 179.7° |
| C23 | C22 | C21 | H211 | 0.0° | 0.0° |
| N16 | C15 | C14 | C23 | 0.4° | 0.3° |
| N16 | C15 | C14 | H151 | 180.0° | 180.0° |
| N16 | C15 | C14 | C13 | 179.9° | 180.0° |
| C23 | C14 | C15 | C13 | 179.5° | 179.7° |
| C23 | C14 | C13 | C12 | 115.3° | 95.8° |
| C23 | C14 | C13 | H131 | 123.6° | 144.1° |
| C23 | C14 | C13 | H132 | 5.7° | 24.2° |
| C23 | C14 | C15 | H151 | 179.6° | 179.7° |
| C15 | C14 | C13 | C12 | 65.2° | 84.4° |
| C15 | C14 | C13 | H131 | 55.9° | 35.6° |
| C15 | C14 | C13 | H132 | 173.8° | 155.6° |
| C15 | C14 | C23 | H231 | 179.7° | 180.0° |
| C14 | C13 | C12 | H131 | 121.0° | 120.1° |
| C14 | C13 | C12 | H132 | 121.0° | 120.0° |
| C14 | C13 | C12 | C24 | 70.5° | 94.2° |
| C14 | C13 | C12 | C08 | 110.3° | 85.8° |
| C14 | C13 | H131 | H132 | 116.8° | 119.9° |
| C13 | C14 | C15 | H151 | 0.1° | 0.0° |
| C13 | C14 | C23 | H231 | 0.2° | 0.2° |
| C13 | C12 | C24 | C08 | 179.2° | 179.9° |
| C13 | C12 | C08 | C09 | 0.6° | 0.1° |
| C13 | C12 | C24 | C25 | 179.7° | 180.0° |
| C13 | C12 | C08 | C07 | 179.5° | 179.9° |
| C12 | C13 | H131 | H132 | 116.8° | 120.0° |
| C13 | C12 | C24 | H241 | 0.3° | 0.1° |
| C24 | C12 | C08 | C09 | 179.8° | 180.0° |
| C12 | C24 | C25 | H241 | 180.0° | 179.9° |
| C24 | C12 | C08 | C07 | 0.2° | 0.0° |
| C12 | C24 | C25 | O26 | 180.0° | 180.0° |
| C12 | C24 | C25 | N27 | 0.6° | 0.1° |
| C24 | C12 | C13 | H131 | 50.5° | 25.9° |
| C24 | C12 | C13 | H132 | 168.5° | 145.9° |
| C12 | C08 | C09 | C11 | 145.9° | 67.2° |
| C12 | C08 | C09 | C07 | 179.9° | 180.0° |
| C12 | C08 | C09 | C10 | 140.9° | 135.8° |
| C08 | C12 | C24 | C25 | 0.4° | 0.1° |
| C12 | C08 | C07 | N27 | 0.3° | 0.0° |
| C12 | C08 | C07 | S06 | 180.0° | 180.0° |
| C12 | C08 | C09 | H091 | 2.3° | 78.6° |
| C08 | C12 | C13 | H131 | 128.7° | 154.2° |
| C08 | C12 | C13 | H132 | 10.8° | 34.2° |
| C08 | C12 | C24 | H241 | 179.6° | 180.0° |
| C11 | C09 | C08 | C10 | 73.2° | 68.6° |
| C11 | C09 | C08 | H091 | 143.5° | 145.8° |
| C11 | C09 | C10 | H091 | 103.9° | 107.5° |
| C09 | C11 | C10 | H112 | 109.6° | 107.5° |
| C09 | C11 | C10 | H111 | 109.5° | 107.5° |
| C11 | C09 | C08 | C07 | 34.1° | 112.8° |
| C11 | C09 | C10 | H102 | 109.6° | 107.5° |
| C11 | C09 | C10 | H101 | 109.7° | 107.5° |
| C09 | C11 | H112 | H111 | 144.6° | 145.6° |
| C08 | C09 | C10 | H091 | 143.2° | 144.9° |
| C09 | C08 | C07 | N27 | 179.8° | 180.0° |
| C09 | C08 | C07 | S06 | 0.0° | 0.0° |
| C08 | C09 | C10 | H102 | 3.3° | 0.1° |
| C08 | C09 | C10 | H101 | 137.4° | 145.0° |
| C08 | C09 | C11 | H112 | 137.9° | 145.0° |
| C08 | C09 | C11 | H111 | 3.0° | 0.1° |
| C10 | C09 | C08 | C07 | 39.1° | 44.2° |
| C09 | C10 | H102 | H101 | 144.4° | 145.7° |
| C11 | C10 | H102 | H101 | 144.3° | 145.7° |
| C10 | C11 | H112 | H111 | 144.5° | 145.7° |
| C24 | C25 | O26 | N27 | 179.4° | 179.9° |
| C24 | C25 | N27 | C07 | 0.5° | 0.1° |
| C24 | C25 | N27 | C04 | 166.2° | 180.0° |
| C08 | C07 | N27 | C25 | 0.4° | 0.0° |
| C08 | C07 | N27 | S06 | 179.8° | 180.0° |
| C08 | C07 | N27 | C04 | 167.1° | 180.0° |
| C08 | C07 | S06 | C05 | 159.5° | 180.0° |
| C07 | C08 | C09 | H091 | 177.6° | 101.4° |
| O26 | C25 | N27 | C07 | 180.0° | 180.0° |
| O26 | C25 | N27 | C04 | 13.2° | 0.1° |
| O26 | C25 | C24 | H241 | 0.0° | 0.1° |
| C25 | N27 | C07 | C04 | 167.5° | 180.0° |
| C25 | N27 | C07 | S06 | 179.8° | 180.0° |
| C25 | N27 | C04 | C02 | 72.8° | 59.1° |
| C25 | N27 | C04 | C05 | 163.2° | 179.9° |
| C25 | N27 | C04 | H041 | 46.4° | 59.2° |
| N27 | C25 | C24 | H241 | 179.5° | 180.0° |
| N27 | C07 | S06 | C05 | 20.4° | 0.0° |
| C07 | N27 | C04 | C02 | 119.8° | 120.9° |
| C07 | N27 | C04 | C05 | 4.2° | 0.0° |
| C07 | N27 | C04 | H041 | 121.0° | 120.8° |
| S06 | C07 | N27 | C04 | 12.7° | 0.0° |
| C07 | S06 | C05 | C04 | 21.8° | 0.0° |
| C07 | S06 | C05 | H052 | 97.8° | 118.7° |
| C07 | S06 | C05 | H051 | 141.3° | 118.7° |
| N27 | C04 | C02 | O03 | 38.6° | 4.8° |
| N27 | C04 | C05 | S06 | 18.1° | 0.0° |
| N27 | C04 | C02 | C05 | 122.2° | 123.3° |
| N27 | C04 | C02 | H041 | 119.6° | 118.2° |
| N27 | C04 | C02 | O01 | 141.9° | 175.2° |
| N27 | C04 | C05 | H041 | 117.3° | 120.7° |
| N27 | C04 | C05 | H052 | 101.5° | 118.7° |
| N27 | C04 | C05 | H051 | 137.6° | 118.8° |
| O03 | C02 | C04 | O01 | 179.6° | 180.0° |
| O03 | C02 | C04 | C05 | 160.8° | 118.5° |
| O03 | C02 | O01 | H1 | 0.0° | 0.0° |
| O03 | C02 | C04 | H041 | 81.0° | 123.0° |
| S06 | C05 | C04 | C02 | 106.3° | 120.9° |
| S06 | C05 | C04 | H052 | 119.5° | 118.7° |
| S06 | C05 | C04 | H051 | 119.5° | 118.8° |
| S06 | C05 | C04 | H041 | 135.4° | 120.7° |
| S06 | C05 | H052 | H051 | 121.4° | 122.7° |
| C02 | C04 | C05 | H041 | 118.3° | 118.5° |
| C04 | C02 | O01 | H1 | 179.6° | 180.0° |
| C02 | C04 | C05 | H052 | 134.2° | 2.2° |
| C02 | C04 | C05 | H051 | 13.2° | 120.4° |
| O01 | C02 | C04 | C05 | 19.6° | 61.5° |
| O01 | C02 | C04 | H041 | 98.6° | 57.0° |
| C04 | C05 | H052 | H051 | 121.4° | 122.5° |
| H041 | C04 | C05 | H052 | 15.9° | 120.6° |
| H041 | C04 | C05 | H051 | 105.1° | 1.9° |
| H091 | C09 | C10 | H102 | 146.5° | 145.0° |
| H091 | C09 | C10 | H101 | 5.8° | 0.0° |
| H091 | C09 | C11 | H112 | 5.5° | 0.1° |
| H091 | C09 | C11 | H111 | 146.4° | 145.0° |
| H102 | C10 | C11 | H112 | 140.8° | 145.0° |
| H102 | C10 | C11 | H111 | 0.1° | 0.0° |
| H101 | C10 | C11 | H112 | 0.1° | 0.0° |
| H101 | C10 | C11 | H111 | 140.8° | 145.1° |
| H181 | C18 | C19 | H191 | 0.1° | 0.1° |
| H191 | C19 | C20 | H201 | 0.1° | 0.0° |
| H201 | C20 | C21 | H211 | 0.0° | 0.0° |
