K6Z
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.36Å | Aromatic |
C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
C21 | C16 | sing | 1.39Å | 1.45Å | Aromatic |
C16 | N15 | sing | 1.40Å | 1.48Å | |
N08 | C06 | doub | 1.31Å | 1.46Å | |
S01 | C05 | sing | 1.76Å | 1.72Å | Aromatic |
S01 | C02 | sing | 1.71Å | 1.76Å | Aromatic |
N15 | C02 | sing | 1.38Å | 1.47Å | |
C06 | C05 | sing | 1.47Å | 1.51Å | |
C06 | N07 | sing | 1.38Å | 1.28Å | |
C05 | C04 | doub | 1.35Å | 1.43Å | Aromatic |
C02 | C03 | doub | 1.37Å | 1.40Å | Aromatic |
C04 | C03 | sing | 1.39Å | 1.37Å | Aromatic |
C03 | C09 | sing | 1.48Å | 1.42Å | |
C10 | C09 | doub | 1.39Å | 1.44Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.34Å | Aromatic |
C09 | C14 | sing | 1.39Å | 1.36Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C13 | H2 | sing | 1.08Å | 1.08Å | |
C17 | H3 | sing | 1.08Å | 1.08Å | |
C20 | H4 | sing | 1.08Å | 1.08Å | |
C21 | H5 | sing | 1.08Å | 1.08Å | |
C04 | H6 | sing | 1.08Å | 1.08Å | |
N07 | H7 | sing | 0.97Å | 1.00Å | |
N07 | H8 | sing | 0.97Å | 1.00Å | |
N08 | H9 | sing | 0.97Å | 1.00Å | |
C11 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H11 | sing | 1.08Å | 1.08Å | |
C14 | H12 | sing | 1.08Å | 1.08Å | |
N15 | H13 | sing | 0.97Å | 1.00Å | |
C18 | H14 | sing | 1.08Å | 1.08Å | |
C19 | H15 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C19 | C20 | 120.3° | 120.1° |
C19 | C18 | C17 | 119.2° | 120.1° |
C19 | C18 | H14 | 120.4° | 119.9° |
C18 | C19 | H15 | 119.8° | 119.9° |
C19 | C20 | C21 | 121.0° | 120.1° |
C19 | C20 | H4 | 119.5° | 120.0° |
C20 | C19 | H15 | 119.9° | 119.9° |
C18 | C17 | C16 | 121.1° | 119.9° |
C18 | C17 | H3 | 119.4° | 120.0° |
C17 | C18 | H14 | 120.4° | 120.0° |
C20 | C21 | C16 | 119.0° | 119.9° |
C21 | C20 | H4 | 119.5° | 120.0° |
C20 | C21 | H5 | 120.5° | 120.0° |
C17 | C16 | C21 | 119.4° | 119.9° |
C17 | C16 | N15 | 122.3° | 120.0° |
C16 | C17 | H3 | 119.5° | 120.1° |
C21 | C16 | N15 | 118.2° | 120.1° |
C16 | C21 | H5 | 120.5° | 120.0° |
C16 | N15 | C02 | 121.9° | 120.0° |
C16 | N15 | H13 | 119.1° | 120.0° |
N08 | C06 | C05 | 119.0° | 120.0° |
N08 | C06 | N07 | 120.8° | 120.0° |
C06 | N08 | H9 | 112.0° | 120.0° |
C05 | S01 | C02 | 94.6° | 91.8° |
S01 | C05 | C06 | 126.3° | 125.1° |
S01 | C05 | C04 | 107.4° | 109.9° |
S01 | C02 | N15 | 124.6° | 124.7° |
S01 | C02 | C03 | 108.5° | 110.5° |
N15 | C02 | C03 | 126.9° | 124.8° |
C02 | N15 | H13 | 119.1° | 120.0° |
C05 | C06 | N07 | 120.1° | 120.0° |
C06 | C05 | C04 | 126.3° | 125.0° |
C06 | N07 | H7 | 120.0° | 120.0° |
C06 | N07 | H8 | 120.0° | 120.0° |
C05 | C04 | C03 | 116.1° | 113.7° |
C05 | C04 | H6 | 122.0° | 123.2° |
C02 | C03 | C04 | 113.3° | 114.1° |
C02 | C03 | C09 | 126.7° | 123.0° |
C04 | C03 | C09 | 120.0° | 122.9° |
C03 | C04 | H6 | 121.9° | 123.1° |
C03 | C09 | C10 | 121.6° | 120.1° |
C03 | C09 | C14 | 119.3° | 120.1° |
C09 | C10 | C11 | 119.9° | 119.9° |
C10 | C09 | C14 | 119.1° | 119.7° |
C09 | C10 | H1 | 120.0° | 120.0° |
C10 | C11 | C12 | 120.2° | 120.1° |
C11 | C10 | H1 | 120.1° | 120.0° |
C10 | C11 | H10 | 119.9° | 120.0° |
C09 | C14 | C13 | 121.0° | 119.9° |
C09 | C14 | H12 | 119.5° | 120.0° |
C11 | C12 | C13 | 120.6° | 120.3° |
C12 | C11 | H10 | 119.9° | 119.9° |
C11 | C12 | H11 | 119.7° | 119.9° |
C14 | C13 | C12 | 119.2° | 120.1° |
C14 | C13 | H2 | 120.4° | 119.9° |
C13 | C14 | H12 | 119.5° | 120.1° |
C12 | C13 | H2 | 120.4° | 119.9° |
C13 | C12 | H11 | 119.7° | 119.9° |
H7 | N07 | H8 | 120.0° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C19 | C20 | H15 | 180.0° | 180.0° |
C19 | C18 | C17 | H14 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 0.1° | 0.2° |
C19 | C18 | C17 | C16 | 0.2° | 0.1° |
C19 | C18 | C17 | H3 | 179.8° | 179.7° |
C18 | C19 | C20 | H4 | 179.9° | 179.7° |
C20 | C19 | C18 | C17 | 0.1° | 0.0° |
C19 | C20 | C21 | H4 | 180.0° | 179.5° |
C19 | C20 | C21 | C16 | 0.2° | 0.5° |
C19 | C20 | C21 | H5 | 179.8° | 179.5° |
C20 | C19 | C18 | H14 | 179.9° | 180.0° |
C18 | C17 | C16 | H3 | 180.0° | 179.8° |
C18 | C17 | C16 | C21 | 0.5° | 0.2° |
C18 | C17 | C16 | N15 | 180.0° | 179.8° |
C17 | C18 | C19 | H15 | 179.8° | 179.9° |
C20 | C21 | C16 | C17 | 0.5° | 0.5° |
C20 | C21 | C16 | H5 | 180.0° | 180.0° |
C20 | C21 | C16 | N15 | 179.9° | 179.5° |
C21 | C20 | C19 | H15 | 179.9° | 179.8° |
C17 | C16 | C21 | N15 | 179.5° | 180.0° |
C17 | C16 | N15 | C02 | 13.6° | 36.6° |
C17 | C16 | C21 | H5 | 179.5° | 179.5° |
C17 | C16 | N15 | H13 | 166.4° | 143.4° |
C16 | C17 | C18 | H14 | 179.8° | 180.0° |
C21 | C16 | N15 | C02 | 166.9° | 143.4° |
C21 | C16 | C17 | H3 | 179.5° | 180.0° |
C16 | C21 | C20 | H4 | 179.8° | 180.0° |
C21 | C16 | N15 | H13 | 13.2° | 36.5° |
C16 | N15 | C02 | S01 | 49.2° | 6.4° |
C16 | N15 | C02 | H13 | 180.0° | 179.9° |
C16 | N15 | C02 | C03 | 131.9° | 173.6° |
N15 | C16 | C17 | H3 | 0.0° | 0.0° |
N15 | C16 | C21 | H5 | 0.0° | 0.5° |
N08 | C06 | C05 | S01 | 24.9° | 180.0° |
N08 | C06 | C05 | N07 | 179.7° | 179.9° |
N08 | C06 | C05 | C04 | 155.1° | 0.0° |
N08 | C06 | N07 | H7 | 179.7° | 180.0° |
N08 | C06 | N07 | H8 | 0.2° | 0.1° |
C05 | S01 | C02 | N15 | 179.8° | 180.0° |
S01 | C05 | C06 | C04 | 179.9° | 180.0° |
S01 | C05 | C06 | N07 | 155.4° | 0.0° |
C05 | S01 | C02 | C03 | 0.7° | 0.0° |
S01 | C05 | C04 | C03 | 0.1° | 0.1° |
S01 | C05 | C04 | H6 | 179.9° | 180.0° |
S01 | C02 | N15 | C03 | 178.9° | 180.0° |
C02 | S01 | C05 | C06 | 179.6° | 180.0° |
C02 | S01 | C05 | C04 | 0.4° | 0.0° |
S01 | C02 | C03 | C04 | 0.9° | 0.0° |
S01 | C02 | C03 | C09 | 178.8° | 179.9° |
S01 | C02 | N15 | H13 | 130.8° | 173.5° |
N15 | C02 | C03 | C04 | 179.9° | 179.9° |
N15 | C02 | C03 | C09 | 0.3° | 0.0° |
C06 | C05 | C04 | C03 | 180.0° | 180.0° |
C06 | C05 | C04 | H6 | 0.0° | 0.0° |
C05 | C06 | N07 | H7 | 0.0° | 0.0° |
C05 | C06 | N07 | H8 | 180.0° | 180.0° |
C05 | C06 | N08 | H9 | 179.8° | 180.0° |
N07 | C06 | C05 | C04 | 24.7° | 179.9° |
C06 | N07 | H7 | H8 | 180.0° | 180.0° |
N07 | C06 | N08 | H9 | 0.0° | 0.1° |
C05 | C04 | C03 | C02 | 0.6° | 0.1° |
C05 | C04 | C03 | H6 | 180.0° | 179.9° |
C05 | C04 | C03 | C09 | 179.0° | 180.0° |
C02 | C03 | C04 | C09 | 179.6° | 179.9° |
C02 | C03 | C09 | C10 | 51.2° | 130.0° |
C02 | C03 | C09 | C14 | 129.4° | 49.9° |
C02 | C03 | C04 | H6 | 179.4° | 180.0° |
C03 | C02 | N15 | H13 | 48.1° | 6.5° |
C04 | C03 | C09 | C10 | 129.2° | 50.1° |
C04 | C03 | C09 | C14 | 50.2° | 130.0° |
C03 | C09 | C10 | C14 | 179.4° | 179.9° |
C03 | C09 | C10 | C11 | 179.0° | 179.9° |
C03 | C09 | C14 | C13 | 179.0° | 179.9° |
C03 | C09 | C10 | H1 | 1.0° | 0.2° |
C09 | C03 | C04 | H6 | 1.0° | 0.1° |
C03 | C09 | C14 | H12 | 1.0° | 0.0° |
C09 | C10 | C11 | H1 | 180.0° | 179.8° |
C09 | C10 | C11 | C12 | 0.1° | 0.0° |
C10 | C09 | C14 | C13 | 0.4° | 0.0° |
C09 | C10 | C11 | H10 | 179.9° | 180.0° |
C10 | C09 | C14 | H12 | 179.6° | 179.9° |
C11 | C10 | C09 | C14 | 0.4° | 0.0° |
C10 | C11 | C12 | H10 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.2° | 0.0° |
C10 | C11 | C12 | H11 | 179.7° | 180.0° |
C09 | C14 | C13 | H12 | 180.0° | 179.9° |
C09 | C14 | C13 | C12 | 0.0° | 0.0° |
C14 | C09 | C10 | H1 | 179.6° | 179.8° |
C09 | C14 | C13 | H2 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.3° | 0.0° |
C11 | C12 | C13 | H11 | 180.0° | 180.0° |
C12 | C11 | C10 | H1 | 179.9° | 179.8° |
C11 | C12 | C13 | H2 | 179.7° | 180.0° |
C14 | C13 | C12 | H2 | 180.0° | 180.0° |
C14 | C13 | C12 | H11 | 179.7° | 180.0° |
C13 | C12 | C11 | H10 | 179.7° | 180.0° |
C12 | C13 | C14 | H12 | 180.0° | 179.9° |
H1 | C10 | C11 | H10 | 0.1° | 0.2° |
H2 | C13 | C12 | H11 | 0.3° | 0.1° |
H2 | C13 | C14 | H12 | 0.0° | 0.1° |
H3 | C17 | C18 | H14 | 0.2° | 0.2° |
H4 | C20 | C21 | H5 | 0.2° | 0.0° |
H4 | C20 | C19 | H15 | 0.1° | 0.3° |
H10 | C11 | C12 | H11 | 0.3° | 0.0° |
H14 | C18 | C19 | H15 | 0.1° | 0.0° |