KKS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| C09 | C08 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C07 | sing | 1.42Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| N23 | N22 | sing | 1.29Å | 1.38Å | Aromatic |
| N23 | N24 | doub | 1.29Å | 1.28Å | Aromatic |
| C08 | C07 | sing | 1.41Å | 1.40Å | Aromatic |
| N22 | C21 | sing | 1.35Å | 1.40Å | Aromatic |
| C07 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| N24 | N25 | sing | 1.29Å | 1.38Å | Aromatic |
| C21 | N25 | doub | 1.32Å | 1.36Å | Aromatic |
| C21 | C20 | sing | 1.48Å | 1.47Å | |
| C06 | C15 | sing | 1.36Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.49Å | |
| C19 | C20 | doub | 1.40Å | 1.43Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C26 | sing | 1.40Å | 1.43Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.45Å | |
| C17 | C27 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.47Å | |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C16 | doub | 1.38Å | 1.38Å | |
| C04 | C03 | sing | 1.40Å | 1.44Å | |
| C16 | N28 | sing | 1.37Å | 1.37Å | |
| C03 | C02 | doub | 1.38Å | 1.37Å | |
| N28 | C29 | sing | 1.35Å | 1.38Å | |
| C02 | C29 | sing | 1.41Å | 1.47Å | |
| C02 | O01 | sing | 1.36Å | 1.32Å | |
| C29 | O30 | doub | 1.22Å | 1.22Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C09 | 119.2° | 121.0° |
| C10 | C11 | C12 | 120.2° | 119.7° |
| C11 | C10 | H101 | 120.4° | 119.5° |
| C10 | C11 | H111 | 119.9° | 120.2° |
| C10 | C09 | C08 | 121.1° | 121.0° |
| C09 | C10 | H101 | 120.4° | 119.5° |
| C10 | C09 | H091 | 119.5° | 119.5° |
| C11 | C12 | C13 | 119.4° | 121.3° |
| C11 | C12 | C07 | 120.7° | 119.4° |
| C12 | C11 | H111 | 119.9° | 120.2° |
| C09 | C08 | C07 | 121.0° | 119.7° |
| C09 | C08 | H081 | 119.5° | 120.2° |
| C08 | C09 | H091 | 119.4° | 119.5° |
| C13 | C12 | C07 | 119.9° | 119.3° |
| C12 | C13 | C14 | 119.6° | 119.7° |
| C12 | C13 | H131 | 120.2° | 120.2° |
| C12 | C07 | C08 | 117.7° | 119.3° |
| C12 | C07 | C06 | 119.8° | 119.4° |
| C13 | C14 | C15 | 119.8° | 121.0° |
| C14 | C13 | H131 | 120.2° | 120.2° |
| C13 | C14 | H141 | 120.1° | 119.5° |
| N22 | N23 | N24 | 107.2° | 109.0° |
| N23 | N22 | C21 | 107.8° | 107.0° |
| N23 | N22 | H221 | 126.1° | 126.5° |
| N23 | N24 | N25 | 112.0° | 109.7° |
| C08 | C07 | C06 | 122.5° | 121.3° |
| C07 | C08 | H081 | 119.5° | 120.1° |
| N22 | C21 | N25 | 106.3° | 106.4° |
| N22 | C21 | C20 | 124.9° | 126.8° |
| C21 | N22 | H221 | 126.1° | 126.5° |
| C07 | C06 | C15 | 119.9° | 119.7° |
| C07 | C06 | C05 | 119.9° | 120.2° |
| C14 | C15 | C06 | 121.1° | 121.0° |
| C15 | C14 | H141 | 120.1° | 119.5° |
| C14 | C15 | H151 | 119.5° | 119.5° |
| N24 | N25 | C21 | 106.6° | 107.9° |
| N25 | C21 | C20 | 128.7° | 126.8° |
| C21 | C20 | C19 | 118.7° | 120.0° |
| C21 | C20 | C26 | 120.7° | 120.0° |
| C15 | C06 | C05 | 120.2° | 120.2° |
| C06 | C15 | H151 | 119.4° | 119.5° |
| C06 | C05 | C04 | 115.6° | 109.5° |
| C06 | C05 | H052 | 107.9° | 109.5° |
| C06 | C05 | H051 | 107.9° | 109.4° |
| C20 | C19 | C18 | 119.0° | 120.0° |
| C19 | C20 | C26 | 120.6° | 120.0° |
| C20 | C19 | H191 | 120.5° | 120.0° |
| C19 | C18 | C17 | 119.7° | 120.0° |
| C19 | C18 | H181 | 120.2° | 120.1° |
| C18 | C19 | H191 | 120.5° | 119.9° |
| C20 | C26 | C27 | 119.5° | 120.1° |
| C20 | C26 | H261 | 120.2° | 119.9° |
| C18 | C17 | C27 | 121.1° | 120.0° |
| C18 | C17 | C16 | 121.5° | 120.0° |
| C17 | C18 | H181 | 120.2° | 120.0° |
| C05 | C04 | C16 | 123.2° | 120.1° |
| C05 | C04 | C03 | 119.3° | 120.1° |
| C04 | C05 | H052 | 107.9° | 109.5° |
| C04 | C05 | H051 | 107.9° | 109.5° |
| C27 | C17 | C16 | 117.3° | 120.1° |
| C17 | C27 | C26 | 120.1° | 120.0° |
| C17 | C27 | H271 | 120.0° | 120.0° |
| C17 | C16 | C04 | 127.4° | 119.8° |
| C17 | C16 | N28 | 109.1° | 119.7° |
| C27 | C26 | H261 | 120.3° | 120.0° |
| C26 | C27 | H271 | 120.0° | 120.0° |
| C16 | C04 | C03 | 117.6° | 119.8° |
| C04 | C16 | N28 | 123.5° | 120.5° |
| C04 | C03 | C02 | 117.9° | 119.3° |
| C04 | C03 | H031 | 121.0° | 120.4° |
| C16 | N28 | C29 | 122.6° | 120.7° |
| C16 | N28 | H281 | 118.7° | 119.6° |
| C03 | C02 | C29 | 124.5° | 119.5° |
| C03 | C02 | O01 | 126.9° | 120.3° |
| C02 | C03 | H031 | 121.1° | 120.3° |
| N28 | C29 | C02 | 113.8° | 120.2° |
| N28 | C29 | O30 | 118.4° | 119.8° |
| C29 | N28 | H281 | 118.7° | 119.7° |
| C29 | C02 | O01 | 108.5° | 120.2° |
| C02 | C29 | O30 | 127.8° | 119.9° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| H052 | C05 | H051 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C09 | H101 | 180.0° | 179.8° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C11 | C10 | C09 | C08 | 0.7° | 0.0° |
| C10 | C11 | C12 | C13 | 179.3° | 180.0° |
| C10 | C11 | C12 | C07 | 0.2° | 0.1° |
| C11 | C10 | C09 | H091 | 179.3° | 180.0° |
| C09 | C10 | C11 | C12 | 0.7° | 0.0° |
| C10 | C09 | C08 | H091 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 0.2° | 0.1° |
| C09 | C10 | C11 | H111 | 179.3° | 179.9° |
| C10 | C09 | C08 | H081 | 179.8° | 180.0° |
| C11 | C12 | C13 | C07 | 179.5° | 179.9° |
| C11 | C12 | C13 | C14 | 179.6° | 179.9° |
| C11 | C12 | C07 | C08 | 0.3° | 0.0° |
| C11 | C12 | C07 | C06 | 179.8° | 179.9° |
| C12 | C11 | C10 | H101 | 179.3° | 179.8° |
| C11 | C12 | C13 | H131 | 0.4° | 0.2° |
| C09 | C08 | C07 | C12 | 0.3° | 0.0° |
| C09 | C08 | C07 | H081 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 179.7° | 180.0° |
| C08 | C09 | C10 | H101 | 179.3° | 179.7° |
| C12 | C13 | C14 | H131 | 180.0° | 179.9° |
| C13 | C12 | C07 | C08 | 179.8° | 179.9° |
| C13 | C12 | C07 | C06 | 0.3° | 0.0° |
| C12 | C13 | C14 | C15 | 1.0° | 0.0° |
| C13 | C12 | C11 | H111 | 0.7° | 0.1° |
| C12 | C13 | C14 | H141 | 179.0° | 179.9° |
| C07 | C12 | C13 | C14 | 0.9° | 0.0° |
| C12 | C07 | C08 | C06 | 180.0° | 180.0° |
| C12 | C07 | C06 | C15 | 0.3° | 0.0° |
| C12 | C07 | C06 | C05 | 179.4° | 179.9° |
| C07 | C12 | C11 | H111 | 179.8° | 180.0° |
| C12 | C07 | C08 | H081 | 179.7° | 180.0° |
| C07 | C12 | C13 | H131 | 179.1° | 180.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C06 | 0.4° | 0.1° |
| C13 | C14 | C15 | H151 | 179.6° | 180.0° |
| N23 | N22 | C21 | H221 | 180.0° | 180.0° |
| N22 | N23 | N24 | N25 | 0.7° | 0.0° |
| N23 | N22 | C21 | N25 | 1.0° | 0.0° |
| N23 | N22 | C21 | C20 | 178.8° | 179.7° |
| N24 | N23 | N22 | C21 | 0.2° | 0.0° |
| N23 | N24 | N25 | C21 | 1.4° | 0.0° |
| N24 | N23 | N22 | H221 | 179.8° | 180.0° |
| C08 | C07 | C06 | C15 | 179.6° | 180.0° |
| C08 | C07 | C06 | C05 | 0.6° | 0.1° |
| C07 | C08 | C09 | H091 | 179.8° | 180.0° |
| N22 | C21 | N25 | N24 | 1.4° | 0.0° |
| N22 | C21 | N25 | C20 | 177.6° | 179.8° |
| N22 | C21 | C20 | C19 | 4.2° | 179.7° |
| N22 | C21 | C20 | C26 | 177.7° | 0.3° |
| C07 | C06 | C15 | C14 | 0.3° | 0.1° |
| C07 | C06 | C15 | C05 | 179.1° | 179.9° |
| C07 | C06 | C05 | C04 | 175.6° | 87.7° |
| C07 | C06 | C05 | H052 | 54.7° | 32.3° |
| C07 | C06 | C05 | H051 | 63.5° | 152.3° |
| C06 | C07 | C08 | H081 | 0.2° | 0.1° |
| C07 | C06 | C15 | H151 | 179.7° | 180.0° |
| C14 | C15 | C06 | H151 | 180.0° | 179.9° |
| C14 | C15 | C06 | C05 | 179.4° | 180.0° |
| C15 | C14 | C13 | H131 | 179.0° | 179.9° |
| N24 | N25 | C21 | C20 | 179.0° | 179.7° |
| N25 | C21 | C20 | C19 | 173.1° | 0.0° |
| N25 | C21 | C20 | C26 | 5.1° | 180.0° |
| N25 | C21 | N22 | H221 | 179.0° | 179.9° |
| C21 | C20 | C19 | C26 | 178.2° | 179.9° |
| C21 | C20 | C19 | C18 | 178.8° | 180.0° |
| C21 | C20 | C26 | C27 | 179.0° | 180.0° |
| C21 | C20 | C19 | H191 | 1.2° | 0.0° |
| C20 | C21 | N22 | H221 | 1.2° | 0.3° |
| C21 | C20 | C26 | H261 | 1.0° | 0.1° |
| C15 | C06 | C05 | C04 | 5.3° | 92.1° |
| C15 | C06 | C05 | H052 | 126.3° | 147.8° |
| C15 | C06 | C05 | H051 | 115.5° | 27.8° |
| C06 | C15 | C14 | H141 | 179.6° | 180.0° |
| C06 | C05 | C04 | H052 | 120.9° | 120.1° |
| C06 | C05 | C04 | H051 | 120.9° | 120.0° |
| C06 | C05 | C04 | C16 | 100.0° | 94.2° |
| C06 | C05 | C04 | C03 | 79.5° | 85.8° |
| C06 | C05 | H052 | H051 | 117.2° | 119.9° |
| C05 | C06 | C15 | H151 | 0.6° | 0.1° |
| C20 | C19 | C18 | H191 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.6° | 0.0° |
| C19 | C20 | C26 | C27 | 0.9° | 0.0° |
| C20 | C19 | C18 | H181 | 179.4° | 180.0° |
| C19 | C20 | C26 | H261 | 179.1° | 180.0° |
| C18 | C19 | C20 | C26 | 0.6° | 0.0° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | C27 | 1.5° | 0.0° |
| C19 | C18 | C17 | C16 | 179.2° | 179.7° |
| C20 | C26 | C27 | C17 | 0.1° | 0.0° |
| C20 | C26 | C27 | H261 | 180.0° | 180.0° |
| C26 | C20 | C19 | H191 | 179.4° | 180.0° |
| C20 | C26 | C27 | H271 | 180.0° | 179.7° |
| C18 | C17 | C27 | C16 | 177.8° | 179.7° |
| C18 | C17 | C27 | C26 | 1.3° | 0.0° |
| C18 | C17 | C16 | C04 | 53.3° | 57.7° |
| C18 | C17 | C16 | N28 | 128.6° | 122.3° |
| C17 | C18 | C19 | H191 | 179.4° | 180.0° |
| C18 | C17 | C27 | H271 | 178.8° | 179.7° |
| C05 | C04 | C16 | C17 | 1.1° | 0.0° |
| C05 | C04 | C16 | C03 | 179.5° | 180.0° |
| C05 | C04 | C16 | N28 | 178.9° | 180.0° |
| C05 | C04 | C03 | C02 | 179.0° | 180.0° |
| C05 | C04 | C03 | H031 | 1.0° | 0.1° |
| C04 | C05 | H052 | H051 | 117.2° | 120.0° |
| C17 | C27 | C26 | H271 | 180.0° | 179.7° |
| C27 | C17 | C16 | C04 | 128.9° | 122.5° |
| C27 | C17 | C16 | N28 | 49.1° | 57.4° |
| C27 | C17 | C18 | H181 | 178.5° | 180.0° |
| C17 | C27 | C26 | H261 | 179.9° | 180.0° |
| C16 | C17 | C27 | C26 | 179.0° | 179.7° |
| C17 | C16 | C04 | N28 | 177.8° | 180.0° |
| C17 | C16 | C04 | C03 | 179.4° | 180.0° |
| C17 | C16 | N28 | C29 | 179.4° | 180.0° |
| C16 | C17 | C18 | H181 | 0.8° | 0.3° |
| C16 | C17 | C27 | H271 | 1.0° | 0.0° |
| C17 | C16 | N28 | H281 | 0.6° | 0.0° |
| C16 | C04 | C03 | C02 | 1.5° | 0.0° |
| C04 | C16 | N28 | C29 | 1.2° | 0.0° |
| C16 | C04 | C03 | H031 | 178.5° | 180.0° |
| C16 | C04 | C05 | H052 | 139.1° | 145.7° |
| C16 | C04 | C05 | H051 | 20.9° | 25.8° |
| C04 | C16 | N28 | H281 | 178.8° | 180.0° |
| C03 | C04 | C16 | N28 | 1.6° | 0.0° |
| C04 | C03 | C02 | H031 | 180.0° | 179.9° |
| C04 | C03 | C02 | C29 | 1.1° | 0.0° |
| C04 | C03 | C02 | O01 | 179.7° | 179.8° |
| C03 | C04 | C05 | H052 | 41.4° | 34.2° |
| C03 | C04 | C05 | H051 | 159.6° | 154.2° |
| C16 | N28 | C29 | H281 | 180.0° | 180.0° |
| C16 | N28 | C29 | C02 | 0.7° | 0.0° |
| C16 | N28 | C29 | O30 | 178.8° | 179.7° |
| C03 | C02 | C29 | N28 | 0.7° | 0.0° |
| C03 | C02 | C29 | O01 | 179.3° | 179.7° |
| C03 | C02 | C29 | O30 | 178.8° | 179.7° |
| C03 | C02 | O01 | H011 | 179.1° | 179.7° |
| N28 | C29 | C02 | O30 | 179.5° | 179.8° |
| N28 | C29 | C02 | O01 | 180.0° | 179.8° |
| C29 | C02 | O01 | H011 | 0.2° | 0.0° |
| C29 | C02 | C03 | H031 | 178.9° | 180.0° |
| C02 | C29 | N28 | H281 | 179.3° | 180.0° |
| O01 | C02 | C29 | O30 | 0.5° | 0.0° |
| O01 | C02 | C03 | H031 | 0.3° | 0.3° |
| O30 | C29 | N28 | H281 | 1.2° | 0.3° |
| H101 | C10 | C11 | H111 | 0.7° | 0.3° |
| H101 | C10 | C09 | H091 | 0.7° | 0.2° |
| H081 | C08 | C09 | H091 | 0.2° | 0.1° |
| H131 | C13 | C14 | H141 | 1.0° | 0.0° |
| H141 | C14 | C15 | H151 | 0.3° | 0.1° |
| H181 | C18 | C19 | H191 | 0.6° | 0.0° |
| H261 | C26 | C27 | H271 | 0.0° | 0.3° |
