TWE
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 | 1.39Å | Aromatic |
C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
C02 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
C04 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
N12 | C11 | trip | 1.14Å | 1.13Å | |
C05 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C05 | C06 | sing | 1.48Å | 1.53Å | |
C13 | C14 | sing | 1.53Å | 1.52Å | |
C13 | C10 | sing | 1.53Å | 1.48Å | |
C11 | C10 | sing | 1.47Å | 1.52Å | |
C14 | N07 | sing | 1.47Å | 1.50Å | |
C06 | N07 | sing | 1.35Å | 1.46Å | |
C06 | O15 | doub | 1.21Å | 1.18Å | |
C10 | C09 | sing | 1.53Å | 1.48Å | |
N07 | C08 | sing | 1.47Å | 1.49Å | |
C09 | C08 | sing | 1.53Å | 1.52Å | |
C01 | H1 | sing | 1.08Å | 1.08Å | |
C03 | H4 | sing | 1.08Å | 1.08Å | |
C04 | H5 | sing | 1.08Å | 1.08Å | |
C08 | H6 | sing | 1.09Å | 1.10Å | |
C08 | H7 | sing | 1.09Å | 1.10Å | |
C09 | H8 | sing | 1.09Å | 1.10Å | |
C09 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.08Å | 1.08Å | |
C17 | H16 | 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 | 121.1° | 120.1° |
C01 | C02 | C17 | 118.5° | 120.0° |
C02 | C01 | H1 | 126.4° | 120.0° |
C02 | C01 | O1 | 107.2° | 120.0° |
C02 | C03 | C04 | 120.4° | 120.0° |
C03 | C02 | C17 | 120.4° | 119.9° |
C02 | C03 | H4 | 119.8° | 120.0° |
C03 | C04 | C05 | 119.2° | 120.0° |
C04 | C03 | H4 | 119.8° | 120.0° |
C03 | C04 | H5 | 120.4° | 120.0° |
C02 | C17 | C16 | 119.4° | 119.9° |
C02 | C17 | H16 | 120.3° | 120.0° |
C04 | C05 | C16 | 120.2° | 120.1° |
C04 | C05 | C06 | 119.3° | 120.0° |
C05 | C04 | H5 | 120.4° | 119.9° |
C17 | C16 | C05 | 120.5° | 120.0° |
C17 | C16 | H15 | 119.8° | 119.9° |
C16 | C17 | H16 | 120.3° | 120.0° |
N12 | C11 | C10 | 179.5° | 180.0° |
C16 | C05 | C06 | 120.5° | 119.9° |
C05 | C16 | H15 | 119.8° | 120.0° |
C05 | C06 | N07 | 120.1° | 120.0° |
C05 | C06 | O15 | 120.0° | 120.0° |
C14 | C13 | C10 | 111.1° | 109.3° |
C13 | C14 | N07 | 111.2° | 108.8° |
C14 | C13 | H11 | 109.0° | 109.5° |
C14 | C13 | H12 | 109.1° | 109.5° |
C13 | C14 | H13 | 109.1° | 109.6° |
C13 | C14 | H14 | 109.1° | 109.6° |
C13 | C10 | C11 | 107.7° | 109.4° |
C13 | C10 | C09 | 113.3° | 109.5° |
C13 | C10 | H10 | 109.5° | 109.5° |
C10 | C13 | H11 | 109.1° | 109.5° |
C10 | C13 | H12 | 109.0° | 109.5° |
C11 | C10 | C09 | 108.0° | 109.5° |
C11 | C10 | H10 | 108.9° | 109.5° |
C14 | N07 | C06 | 126.8° | 120.6° |
C14 | N07 | C08 | 109.7° | 118.6° |
N07 | C14 | H13 | 109.0° | 109.5° |
N07 | C14 | H14 | 109.0° | 109.6° |
N07 | C06 | O15 | 119.9° | 120.0° |
C06 | N07 | C08 | 123.6° | 120.8° |
C10 | C09 | C08 | 112.8° | 109.3° |
C10 | C09 | H8 | 108.6° | 109.5° |
C10 | C09 | H9 | 108.6° | 109.5° |
C09 | C10 | H10 | 109.5° | 109.4° |
N07 | C08 | C09 | 109.4° | 108.8° |
N07 | C08 | H6 | 109.5° | 109.6° |
N07 | C08 | H7 | 109.5° | 109.6° |
C09 | C08 | H6 | 109.5° | 109.6° |
C09 | C08 | H7 | 109.5° | 109.6° |
C08 | C09 | H8 | 108.6° | 109.5° |
C08 | C09 | H9 | 108.7° | 109.5° |
H1 | C01 | O1 | 126.4° | 120.0° |
H6 | C08 | H7 | 109.5° | 109.6° |
H8 | C09 | H9 | 109.5° | 109.4° |
H11 | C13 | H12 | 109.5° | 109.6° |
H13 | C14 | H14 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | C17 | 179.1° | 179.7° |
C01 | C02 | C03 | C04 | 179.9° | 180.0° |
C01 | C02 | C17 | C16 | 179.5° | 179.7° |
C02 | C01 | H1 | O1 | 180.0° | 179.8° |
C01 | C02 | C03 | H4 | 0.1° | 0.1° |
C01 | C02 | C17 | H16 | 0.5° | 0.0° |
C02 | C03 | C04 | H4 | 180.0° | 179.9° |
C02 | C03 | C04 | C05 | 0.5° | 0.0° |
C03 | C02 | C17 | C16 | 0.4° | 0.6° |
C03 | C02 | C01 | H1 | 141.3° | 0.3° |
C02 | C03 | C04 | H5 | 179.5° | 180.0° |
C03 | C02 | C17 | H16 | 179.6° | 179.8° |
C03 | C02 | C01 | O1 | 38.7° | 180.0° |
C04 | C03 | C02 | C17 | 0.8° | 0.3° |
C03 | C04 | C05 | H5 | 180.0° | 179.9° |
C03 | C04 | C05 | C16 | 0.1° | 0.1° |
C03 | C04 | C05 | C06 | 179.7° | 180.0° |
C02 | C17 | C16 | H16 | 180.0° | 179.7° |
C02 | C17 | C16 | C05 | 0.2° | 0.6° |
C17 | C02 | C01 | H1 | 37.8° | 180.0° |
C17 | C02 | C03 | H4 | 179.2° | 179.8° |
C02 | C17 | C16 | H15 | 179.7° | 179.7° |
C17 | C02 | C01 | O1 | 142.2° | 0.2° |
C04 | C05 | C16 | C17 | 0.5° | 0.3° |
C04 | C05 | C16 | C06 | 179.8° | 180.0° |
C04 | C05 | C06 | N07 | 128.2° | 50.5° |
C04 | C05 | C06 | O15 | 51.4° | 129.5° |
C05 | C04 | C03 | H4 | 179.5° | 180.0° |
C04 | C05 | C16 | H15 | 179.5° | 180.0° |
C17 | C16 | C05 | H15 | 180.0° | 179.7° |
C17 | C16 | C05 | C06 | 179.3° | 179.7° |
N12 | C11 | C10 | C13 | 7.9° | 169.2° |
N12 | C11 | C10 | C09 | 114.7° | 49.2° |
N12 | C11 | C10 | H10 | 126.5° | 70.8° |
C16 | C05 | C06 | N07 | 51.6° | 129.4° |
C16 | C05 | C06 | O15 | 128.8° | 50.6° |
C16 | C05 | C04 | H5 | 179.9° | 180.0° |
C05 | C16 | C17 | H16 | 179.8° | 179.7° |
C05 | C06 | N07 | C14 | 0.3° | 176.2° |
C05 | C06 | N07 | O15 | 179.7° | 180.0° |
C05 | C06 | N07 | C08 | 179.5° | 3.8° |
C06 | C05 | C04 | H5 | 0.3° | 0.0° |
C06 | C05 | C16 | H15 | 0.7° | 0.0° |
C14 | C13 | C10 | H11 | 120.2° | 120.0° |
C14 | C13 | C10 | H12 | 120.3° | 119.9° |
C14 | C13 | C10 | C11 | 170.0° | 178.6° |
C13 | C14 | N07 | H13 | 120.3° | 119.8° |
C13 | C14 | N07 | H14 | 120.3° | 119.9° |
C13 | C14 | N07 | C06 | 119.6° | 126.4° |
C14 | C13 | C10 | C09 | 50.7° | 61.4° |
C13 | C14 | N07 | C08 | 59.7° | 53.6° |
C14 | C13 | C10 | H10 | 71.8° | 58.6° |
C14 | C13 | H11 | H12 | 119.3° | 120.1° |
C13 | C14 | H13 | H14 | 119.2° | 120.4° |
C13 | C10 | C11 | C09 | 122.6° | 120.1° |
C13 | C10 | C11 | H10 | 118.6° | 120.0° |
C10 | C13 | C14 | N07 | 54.7° | 54.7° |
C13 | C10 | C09 | H10 | 122.5° | 120.0° |
C13 | C10 | C09 | C08 | 51.8° | 61.4° |
C13 | C10 | C09 | H8 | 172.3° | 58.6° |
C13 | C10 | C09 | H9 | 68.7° | 178.6° |
C10 | C13 | H11 | H12 | 119.2° | 120.1° |
C10 | C13 | C14 | H13 | 175.0° | 174.4° |
C10 | C13 | C14 | H14 | 65.5° | 65.1° |
C11 | C10 | C09 | H10 | 118.4° | 120.0° |
C11 | C10 | C09 | C08 | 170.9° | 178.6° |
C11 | C10 | C09 | H8 | 68.6° | 61.4° |
C11 | C10 | C09 | H9 | 50.4° | 58.6° |
C11 | C10 | C13 | H11 | 69.8° | 61.4° |
C11 | C10 | C13 | H12 | 49.7° | 58.7° |
C14 | N07 | C06 | C08 | 179.2° | 180.0° |
C14 | N07 | C06 | O15 | 179.3° | 3.8° |
C14 | N07 | C08 | C09 | 58.9° | 53.6° |
C14 | N07 | C08 | H6 | 178.9° | 66.3° |
C14 | N07 | C08 | H7 | 61.1° | 173.4° |
N07 | C14 | C13 | H11 | 175.0° | 65.3° |
N07 | C14 | C13 | H12 | 65.5° | 174.6° |
N07 | C14 | H13 | H14 | 119.2° | 120.3° |
C06 | N07 | C08 | C09 | 120.4° | 126.4° |
C06 | N07 | C08 | H6 | 0.4° | 113.7° |
C06 | N07 | C08 | H7 | 119.6° | 6.6° |
C06 | N07 | C14 | H13 | 0.7° | 6.6° |
C06 | N07 | C14 | H14 | 120.1° | 113.7° |
O15 | C06 | N07 | C08 | 0.2° | 176.2° |
C10 | C09 | C08 | N07 | 55.5° | 54.7° |
C10 | C09 | C08 | H8 | 120.5° | 120.0° |
C10 | C09 | C08 | H9 | 120.5° | 120.0° |
C10 | C09 | C08 | H6 | 175.4° | 65.1° |
C10 | C09 | C08 | H7 | 64.5° | 174.5° |
C10 | C09 | H8 | H9 | 118.5° | 120.0° |
C09 | C10 | C13 | H11 | 170.9° | 58.6° |
C09 | C10 | C13 | H12 | 69.6° | 178.7° |
N07 | C08 | C09 | H6 | 120.0° | 119.9° |
N07 | C08 | C09 | H7 | 120.0° | 119.8° |
N07 | C08 | H6 | H7 | 120.0° | 120.3° |
N07 | C08 | C09 | H8 | 176.0° | 65.3° |
N07 | C08 | C09 | H9 | 65.0° | 174.7° |
C08 | N07 | C14 | H13 | 179.9° | 173.4° |
C08 | N07 | C14 | H14 | 60.6° | 66.3° |
C09 | C08 | H6 | H7 | 120.1° | 120.3° |
C08 | C09 | H8 | H9 | 118.5° | 120.1° |
C08 | C09 | C10 | H10 | 70.6° | 58.6° |
H4 | C03 | C04 | H5 | 0.5° | 0.1° |
H6 | C08 | C09 | H8 | 64.1° | 174.9° |
H6 | C08 | C09 | H9 | 54.9° | 54.9° |
H7 | C08 | C09 | H8 | 56.0° | 54.6° |
H7 | C08 | C09 | H9 | 175.0° | 65.5° |
H8 | C09 | C10 | H10 | 49.8° | 178.6° |
H9 | C09 | C10 | H10 | 168.8° | 61.4° |
H10 | C10 | C13 | H11 | 48.4° | 178.6° |
H10 | C10 | C13 | H12 | 167.9° | 61.3° |
H11 | C13 | C14 | H13 | 64.8° | 54.5° |
H11 | C13 | C14 | H14 | 54.7° | 174.9° |
H12 | C13 | C14 | H13 | 54.7° | 65.6° |
H12 | C13 | C14 | H14 | 174.2° | 54.8° |
H15 | C16 | C17 | H16 | 0.3° | 0.1° |