KXT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C02 | sing | 1.48Å | 1.39Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| N01 | C02 | sing | 1.34Å | 1.32Å | Aromatic |
| N01 | C09 | doub | 1.32Å | 1.36Å | Aromatic |
| C02 | C03 | doub | 1.36Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.41Å | 1.42Å | Aromatic |
| C09 | N04 | sing | 1.37Å | 1.30Å | Aromatic |
| C08 | C07 | doub | 1.36Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | N04 | sing | 1.37Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| N04 | C05 | sing | 1.36Å | 1.37Å | Aromatic |
| C07 | C06 | sing | 1.42Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.36Å | 1.40Å | Aromatic |
| C06 | C16 | sing | 1.48Å | 1.39Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | 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 | |
| C17 | H171 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.0° | 120.1° |
| C14 | C15 | C10 | 119.9° | 119.9° |
| C15 | C14 | H141 | 120.0° | 119.9° |
| C14 | C15 | H151 | 120.1° | 120.1° |
| C14 | C13 | C12 | 120.1° | 120.3° |
| C14 | C13 | H131 | 120.0° | 119.8° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| C15 | C10 | C02 | 119.9° | 120.1° |
| C15 | C10 | C11 | 120.1° | 119.8° |
| C10 | C15 | H151 | 120.0° | 120.1° |
| C13 | C12 | C11 | 119.9° | 120.1° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C12 | C13 | H131 | 120.0° | 119.9° |
| C02 | C10 | C11 | 120.0° | 120.1° |
| C10 | C02 | N01 | 125.8° | 125.9° |
| C10 | C02 | C03 | 127.1° | 125.8° |
| C10 | C11 | C12 | 120.1° | 119.9° |
| C10 | C11 | H111 | 119.9° | 120.1° |
| C02 | N01 | C09 | 108.2° | 109.1° |
| N01 | C02 | C03 | 107.1° | 108.4° |
| N01 | C09 | C08 | 128.9° | 132.0° |
| N01 | C09 | N04 | 110.0° | 108.3° |
| C02 | C03 | N04 | 106.9° | 107.0° |
| C02 | C03 | H031 | 126.5° | 126.5° |
| C08 | C09 | N04 | 121.2° | 119.7° |
| C09 | C08 | C07 | 119.8° | 119.6° |
| C09 | C08 | H081 | 120.1° | 120.2° |
| C09 | N04 | C03 | 107.9° | 107.2° |
| C09 | N04 | C05 | 120.6° | 120.6° |
| C08 | C07 | C06 | 118.2° | 119.5° |
| C08 | C07 | H071 | 120.9° | 120.2° |
| C07 | C08 | H081 | 120.1° | 120.2° |
| C20 | C21 | C16 | 119.9° | 119.9° |
| C21 | C20 | C19 | 120.1° | 120.2° |
| C21 | C20 | H201 | 119.9° | 120.0° |
| C20 | C21 | H211 | 120.0° | 120.1° |
| C21 | C16 | C06 | 120.1° | 120.1° |
| C21 | C16 | C17 | 120.0° | 119.8° |
| C16 | C21 | H211 | 120.1° | 120.1° |
| C03 | N04 | C05 | 131.5° | 132.2° |
| N04 | C03 | H031 | 126.5° | 126.4° |
| C12 | C11 | H111 | 120.0° | 120.0° |
| C11 | C12 | H121 | 120.1° | 119.9° |
| N04 | C05 | C06 | 121.1° | 120.5° |
| N04 | C05 | H051 | 119.5° | 119.8° |
| C07 | C06 | C05 | 119.1° | 120.1° |
| C07 | C06 | C16 | 118.9° | 119.9° |
| C06 | C07 | H071 | 120.9° | 120.2° |
| C20 | C19 | C18 | 120.0° | 120.2° |
| C20 | C19 | H191 | 120.0° | 119.9° |
| C19 | C20 | H201 | 120.0° | 119.9° |
| C05 | C06 | C16 | 122.0° | 120.0° |
| C06 | C05 | H051 | 119.4° | 119.8° |
| C06 | C16 | C17 | 119.9° | 120.1° |
| C16 | C17 | C18 | 120.0° | 119.9° |
| C16 | C17 | H171 | 120.0° | 120.1° |
| C19 | C18 | C17 | 120.0° | 120.1° |
| C19 | C18 | H181 | 120.0° | 119.9° |
| C18 | C19 | H191 | 120.0° | 119.9° |
| C18 | C17 | H171 | 120.0° | 120.0° |
| C17 | C18 | H181 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H141 | 180.0° | 179.5° |
| C14 | C15 | C10 | H151 | 180.0° | 179.4° |
| C15 | C14 | C13 | C12 | 0.1° | 0.3° |
| C14 | C15 | C10 | C02 | 180.0° | 179.7° |
| C14 | C15 | C10 | C11 | 0.1° | 0.6° |
| C15 | C14 | C13 | H131 | 179.9° | 179.7° |
| C13 | C14 | C15 | C10 | 0.0° | 0.5° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H121 | 179.9° | 180.0° |
| C13 | C14 | C15 | H151 | 180.0° | 179.9° |
| C15 | C10 | C02 | C11 | 179.9° | 179.7° |
| C15 | C10 | C02 | N01 | 97.5° | 180.0° |
| C15 | C10 | C02 | C03 | 82.4° | 0.3° |
| C15 | C10 | C11 | C12 | 0.1° | 0.3° |
| C15 | C10 | C11 | H111 | 179.9° | 179.8° |
| C10 | C15 | C14 | H141 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | H111 | 180.0° | 179.9° |
| C12 | C13 | C14 | H141 | 179.9° | 179.8° |
| C10 | C02 | N01 | C03 | 179.9° | 179.8° |
| C10 | C02 | N01 | C09 | 180.0° | 179.8° |
| C10 | C02 | C03 | N04 | 180.0° | 180.0° |
| C02 | C10 | C11 | C12 | 180.0° | 180.0° |
| C10 | C02 | C03 | H031 | 0.0° | 0.0° |
| C02 | C10 | C11 | H111 | 0.0° | 0.0° |
| C02 | C10 | C15 | H151 | 0.0° | 0.3° |
| C11 | C10 | C02 | N01 | 82.4° | 0.3° |
| C11 | C10 | C02 | C03 | 97.7° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| C11 | C10 | C15 | H151 | 179.9° | 180.0° |
| C02 | N01 | C09 | C08 | 180.0° | 179.3° |
| C02 | N01 | C09 | N04 | 0.0° | 0.2° |
| N01 | C02 | C03 | N04 | 0.0° | 0.3° |
| N01 | C02 | C03 | H031 | 179.9° | 179.8° |
| C09 | N01 | C02 | C03 | 0.0° | 0.0° |
| N01 | C09 | C08 | N04 | 179.9° | 179.0° |
| N01 | C09 | C08 | C07 | 180.0° | 179.7° |
| N01 | C09 | N04 | C03 | 0.1° | 0.4° |
| N01 | C09 | N04 | C05 | 180.0° | 180.0° |
| N01 | C09 | C08 | H081 | 0.0° | 0.7° |
| C02 | C03 | N04 | C09 | 0.1° | 0.4° |
| C02 | C03 | N04 | H031 | 180.0° | 180.0° |
| C02 | C03 | N04 | C05 | 180.0° | 180.0° |
| C09 | C08 | C07 | H081 | 180.0° | 179.6° |
| C08 | C09 | N04 | C03 | 180.0° | 179.6° |
| C08 | C09 | N04 | C05 | 0.1° | 0.8° |
| C09 | C08 | C07 | C06 | 0.0° | 0.3° |
| C09 | C08 | C07 | H071 | 180.0° | 179.6° |
| N04 | C09 | C08 | C07 | 0.0° | 0.7° |
| C09 | N04 | C03 | C05 | 179.9° | 179.6° |
| C09 | N04 | C05 | C06 | 0.0° | 0.4° |
| C09 | N04 | C03 | H031 | 179.9° | 179.7° |
| C09 | N04 | C05 | H051 | 180.0° | 179.6° |
| N04 | C09 | C08 | H081 | 179.9° | 179.6° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C08 | C07 | C06 | C16 | 180.0° | 180.0° |
| C20 | C21 | C16 | H211 | 180.0° | 179.5° |
| C21 | C20 | C19 | H201 | 180.0° | 179.8° |
| C20 | C21 | C16 | C06 | 179.9° | 179.7° |
| C20 | C21 | C16 | C17 | 0.2° | 0.5° |
| C21 | C20 | C19 | C18 | 0.0° | 0.3° |
| C21 | C20 | C19 | H191 | 179.9° | 179.8° |
| C21 | C16 | C06 | C07 | 82.9° | 114.7° |
| C16 | C21 | C20 | C19 | 0.1° | 0.5° |
| C21 | C16 | C06 | C05 | 97.2° | 65.3° |
| C21 | C16 | C06 | C17 | 179.7° | 179.7° |
| C21 | C16 | C17 | C18 | 0.2° | 0.2° |
| C21 | C16 | C17 | H171 | 179.9° | 179.7° |
| C16 | C21 | C20 | H201 | 179.9° | 179.7° |
| C03 | N04 | C05 | C06 | 180.0° | 180.0° |
| C03 | N04 | C05 | H051 | 0.1° | 0.1° |
| C11 | C12 | C13 | H131 | 179.9° | 180.0° |
| N04 | C05 | C06 | C07 | 0.0° | 0.1° |
| N04 | C05 | C06 | H051 | 180.0° | 179.9° |
| N04 | C05 | C06 | C16 | 180.0° | 179.9° |
| C05 | N04 | C03 | H031 | 0.0° | 0.1° |
| C07 | C06 | C05 | C16 | 180.0° | 180.0° |
| C07 | C06 | C16 | C17 | 96.8° | 65.0° |
| C07 | C06 | C05 | H051 | 180.0° | 180.0° |
| C06 | C07 | C08 | H081 | 180.0° | 180.0° |
| C20 | C19 | C18 | H191 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.0° |
| C20 | C19 | C18 | H181 | 180.0° | 180.0° |
| C19 | C20 | C21 | H211 | 179.8° | 180.0° |
| C05 | C06 | C16 | C17 | 83.1° | 115.0° |
| C05 | C06 | C07 | H071 | 180.0° | 180.0° |
| C06 | C16 | C17 | C18 | 179.9° | 180.0° |
| C16 | C06 | C05 | H051 | 0.0° | 0.0° |
| C16 | C06 | C07 | H071 | 0.1° | 0.0° |
| C06 | C16 | C17 | H171 | 0.2° | 0.0° |
| C06 | C16 | C21 | H211 | 0.1° | 0.2° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | H181 | 179.9° | 180.0° |
| C17 | C16 | C21 | H211 | 179.8° | 180.0° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C19 | C18 | C17 | H171 | 180.0° | 180.0° |
| C18 | C19 | C20 | H201 | 180.0° | 180.0° |
| C17 | C18 | C19 | H191 | 180.0° | 179.9° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H111 | C11 | C12 | H121 | 0.0° | 0.0° |
| H121 | C12 | C13 | H131 | 0.1° | 0.0° |
| H131 | C13 | C14 | H141 | 0.1° | 0.2° |
| H141 | C14 | C15 | H151 | 0.0° | 0.5° |
| H171 | C17 | C18 | H181 | 0.1° | 0.1° |
| H181 | C18 | C19 | H191 | 0.0° | 0.0° |
| H191 | C19 | C20 | H201 | 0.1° | 0.0° |
| H201 | C20 | C21 | H211 | 0.2° | 0.2° |
