TJB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.47Å | 1.52Å | |
C03 | C02 | doub | 1.40Å | 1.40Å | Aromatic |
C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
C02 | C18 | sing | 1.40Å | 1.37Å | Aromatic |
C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | CL1 | sing | 1.74Å | 1.78Å | |
C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C05 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C05 | N06 | sing | 1.40Å | 1.45Å | |
N06 | C16 | sing | 1.37Å | 1.31Å | Aromatic |
N06 | C07 | sing | 1.37Å | 1.35Å | Aromatic |
C16 | C15 | doub | 1.35Å | 1.36Å | Aromatic |
C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C07 | C08 | sing | 1.48Å | 1.53Å | |
C07 | N14 | doub | 1.32Å | 1.34Å | Aromatic |
C08 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
C15 | N14 | sing | 1.34Å | 1.32Å | Aromatic |
C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C03 | H4 | sing | 1.08Å | 1.08Å | |
C04 | H5 | sing | 1.08Å | 1.08Å | |
C09 | H6 | sing | 1.08Å | 1.08Å | |
C10 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H8 | sing | 1.08Å | 1.08Å | |
C12 | H9 | sing | 1.08Å | 1.08Å | |
C13 | H10 | sing | 1.08Å | 1.08Å | |
C15 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.08Å | 1.08Å | |
C17 | H13 | sing | 1.08Å | 1.08Å | |
C01 | O1 | doub | 1.21Å | 1.43Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 122.3° | 120.2° |
C01 | C02 | C18 | 116.5° | 120.1° |
C02 | C01 | H1 | 122.1° | 120.0° |
C02 | C01 | O1 | 115.8° | 120.0° |
C02 | C03 | C04 | 118.6° | 120.0° |
C03 | C02 | C18 | 121.2° | 119.8° |
C02 | C03 | H4 | 120.7° | 120.0° |
C03 | C04 | C05 | 119.9° | 120.1° |
C04 | C03 | H4 | 120.7° | 120.0° |
C03 | C04 | H5 | 120.0° | 120.0° |
C02 | C18 | CL1 | 118.5° | 120.1° |
C02 | C18 | C17 | 120.3° | 119.9° |
C04 | C05 | C17 | 120.9° | 120.3° |
C04 | C05 | N06 | 119.4° | 119.9° |
C05 | C04 | H5 | 120.0° | 119.9° |
CL1 | C18 | C17 | 121.2° | 120.0° |
C18 | C17 | C05 | 119.1° | 120.0° |
C18 | C17 | H13 | 120.5° | 120.0° |
C17 | C05 | N06 | 119.7° | 119.9° |
C05 | C17 | H13 | 120.5° | 120.0° |
C05 | N06 | C16 | 124.1° | 126.5° |
C05 | N06 | C07 | 127.0° | 126.5° |
C16 | N06 | C07 | 108.9° | 106.9° |
N06 | C16 | C15 | 107.6° | 107.0° |
N06 | C16 | H12 | 126.3° | 126.5° |
N06 | C07 | C08 | 128.1° | 125.9° |
N06 | C07 | N14 | 107.3° | 108.3° |
C16 | C15 | N14 | 107.9° | 108.5° |
C16 | C15 | H11 | 126.0° | 125.8° |
C15 | C16 | H12 | 126.2° | 126.5° |
C12 | C13 | C08 | 119.8° | 119.9° |
C13 | C12 | C11 | 120.6° | 120.1° |
C13 | C12 | H9 | 119.7° | 119.9° |
C12 | C13 | H10 | 120.1° | 120.1° |
C13 | C08 | C07 | 121.2° | 120.1° |
C13 | C08 | C09 | 119.8° | 119.7° |
C08 | C13 | H10 | 120.1° | 120.1° |
C12 | C11 | C10 | 119.8° | 120.3° |
C12 | C11 | H8 | 120.1° | 119.9° |
C11 | C12 | H9 | 119.7° | 119.9° |
C08 | C07 | N14 | 124.6° | 125.9° |
C07 | C08 | C09 | 118.9° | 120.2° |
C07 | N14 | C15 | 108.3° | 109.3° |
C08 | C09 | C10 | 120.7° | 119.9° |
C08 | C09 | H6 | 119.7° | 120.0° |
N14 | C15 | H11 | 126.0° | 125.8° |
C11 | C10 | C09 | 119.3° | 120.1° |
C11 | C10 | H7 | 120.4° | 119.9° |
C10 | C11 | H8 | 120.1° | 119.8° |
C10 | C09 | H6 | 119.6° | 120.1° |
C09 | C10 | H7 | 120.4° | 119.9° |
H1 | C01 | O1 | 122.1° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | C18 | 180.0° | 179.7° |
C01 | C02 | C03 | C04 | 179.6° | 180.0° |
C01 | C02 | C18 | CL1 | 0.4° | 0.0° |
C01 | C02 | C18 | C17 | 179.9° | 179.7° |
C02 | C01 | H1 | O1 | 180.0° | 179.7° |
C01 | C02 | C03 | H4 | 0.4° | 0.0° |
C02 | C03 | C04 | H4 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 0.5° | 0.0° |
C03 | C02 | C18 | CL1 | 179.6° | 179.7° |
C03 | C02 | C18 | C17 | 0.2° | 0.6° |
C03 | C02 | C01 | H1 | 160.7° | 0.3° |
C02 | C03 | C04 | H5 | 179.5° | 180.0° |
C03 | C02 | C01 | O1 | 19.4° | 180.0° |
C04 | C03 | C02 | C18 | 0.4° | 0.3° |
C03 | C04 | C05 | H5 | 180.0° | 180.0° |
C03 | C04 | C05 | C17 | 0.3° | 0.1° |
C03 | C04 | C05 | N06 | 180.0° | 180.0° |
C02 | C18 | CL1 | C17 | 179.7° | 179.7° |
C02 | C18 | C17 | C05 | 0.0° | 0.5° |
C18 | C02 | C01 | H1 | 19.3° | 180.0° |
C18 | C02 | C03 | H4 | 179.6° | 179.7° |
C02 | C18 | C17 | H13 | 180.0° | 179.7° |
C18 | C02 | C01 | O1 | 160.7° | 0.3° |
C04 | C05 | C17 | C18 | 0.1° | 0.2° |
C04 | C05 | C17 | N06 | 179.7° | 179.9° |
C04 | C05 | N06 | C16 | 49.6° | 56.8° |
C04 | C05 | N06 | C07 | 129.4° | 123.3° |
C05 | C04 | C03 | H4 | 179.5° | 179.9° |
C04 | C05 | C17 | H13 | 179.9° | 180.0° |
CL1 | C18 | C17 | C05 | 179.7° | 179.7° |
CL1 | C18 | C17 | H13 | 0.2° | 0.0° |
C18 | C17 | C05 | H13 | 180.0° | 179.8° |
C18 | C17 | C05 | N06 | 179.7° | 179.7° |
C17 | C05 | N06 | C16 | 130.7° | 123.3° |
C17 | C05 | N06 | C07 | 50.3° | 56.6° |
C17 | C05 | C04 | H5 | 179.7° | 180.0° |
C05 | N06 | C16 | C07 | 179.2° | 179.9° |
C05 | N06 | C16 | C15 | 179.6° | 179.9° |
C05 | N06 | C07 | C08 | 1.3° | 0.1° |
C05 | N06 | C07 | N14 | 179.3° | 179.8° |
N06 | C05 | C04 | H5 | 0.0° | 0.1° |
C05 | N06 | C16 | H12 | 0.4° | 0.1° |
N06 | C05 | C17 | H13 | 0.3° | 0.1° |
N06 | C16 | C15 | H12 | 180.0° | 180.0° |
C16 | N06 | C07 | C08 | 179.6° | 180.0° |
C16 | N06 | C07 | N14 | 0.2° | 0.3° |
N06 | C16 | C15 | N14 | 0.5° | 0.1° |
N06 | C16 | C15 | H11 | 179.5° | 179.8° |
C07 | N06 | C16 | C15 | 0.4° | 0.1° |
N06 | C07 | C08 | C13 | 56.1° | 20.4° |
N06 | C07 | C08 | N14 | 179.3° | 179.7° |
N06 | C07 | C08 | C09 | 123.6° | 160.0° |
N06 | C07 | N14 | C15 | 0.1° | 0.3° |
C07 | N06 | C16 | H12 | 179.6° | 179.8° |
C16 | C15 | N14 | C07 | 0.4° | 0.2° |
C16 | C15 | N14 | H11 | 180.0° | 179.8° |
C12 | C13 | C08 | H10 | 180.0° | 179.3° |
C13 | C12 | C11 | H9 | 180.0° | 179.7° |
C12 | C13 | C08 | C07 | 179.8° | 179.7° |
C12 | C13 | C08 | C09 | 0.1° | 0.7° |
C13 | C12 | C11 | C10 | 0.3° | 0.3° |
C13 | C12 | C11 | H8 | 179.7° | 179.7° |
C08 | C13 | C12 | C11 | 0.2° | 0.7° |
C13 | C08 | C07 | C09 | 179.7° | 179.7° |
C13 | C08 | C07 | N14 | 124.6° | 159.3° |
C13 | C08 | C09 | C10 | 0.5° | 0.3° |
C13 | C08 | C09 | H6 | 179.5° | 179.7° |
C08 | C13 | C12 | H9 | 179.7° | 179.7° |
C12 | C11 | C10 | H8 | 180.0° | 180.0° |
C12 | C11 | C10 | C09 | 0.9° | 0.0° |
C12 | C11 | C10 | H7 | 179.1° | 180.0° |
C11 | C12 | C13 | H10 | 179.8° | 180.0° |
C08 | C07 | N14 | C15 | 179.3° | 180.0° |
C07 | C08 | C09 | C10 | 179.2° | 180.0° |
C07 | C08 | C09 | H6 | 0.8° | 0.1° |
C07 | C08 | C13 | H10 | 0.2° | 0.4° |
N14 | C07 | C08 | C09 | 55.7° | 20.3° |
C07 | N14 | C15 | H11 | 179.6° | 180.0° |
C08 | C09 | C10 | C11 | 1.0° | 0.0° |
C08 | C09 | C10 | H6 | 180.0° | 180.0° |
C08 | C09 | C10 | H7 | 179.0° | 180.0° |
C09 | C08 | C13 | H10 | 179.9° | 180.0° |
N14 | C15 | C16 | H12 | 179.5° | 180.0° |
C11 | C10 | C09 | H7 | 180.0° | 180.0° |
C11 | C10 | C09 | H6 | 179.0° | 180.0° |
C10 | C11 | C12 | H9 | 179.8° | 180.0° |
C09 | C10 | C11 | H8 | 179.1° | 180.0° |
H4 | C03 | C04 | H5 | 0.5° | 0.0° |
H6 | C09 | C10 | H7 | 1.0° | 0.0° |
H7 | C10 | C11 | H8 | 0.9° | 0.0° |
H8 | C11 | C12 | H9 | 0.3° | 0.0° |
H9 | C12 | C13 | H10 | 0.3° | 0.3° |
H11 | C15 | C16 | H12 | 0.5° | 0.2° |