WEA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.53Å | 1.49Å | |
C02 | C03 | sing | 1.53Å | 1.50Å | |
C03 | C04 | sing | 1.53Å | 1.50Å | |
C04 | C05 | sing | 1.53Å | 1.49Å | |
C01 | C06 | sing | 1.53Å | 1.51Å | |
C05 | C06 | sing | 1.53Å | 1.50Å | |
C05 | C07 | sing | 1.51Å | 1.51Å | |
C07 | O08 | doub | 1.21Å | 1.27Å | |
C07 | O09 | sing | 1.34Å | 1.26Å | |
C04 | C10 | sing | 1.53Å | 1.51Å | |
C10 | O13 | sing | 1.43Å | 1.39Å | |
O13 | C14 | sing | 1.36Å | 1.38Å | |
C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
C14 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C01 | H21 | sing | 1.09Å | 1.10Å | |
C01 | H20 | sing | 1.09Å | 1.10Å | |
C02 | H22 | sing | 1.09Å | 1.10Å | |
C02 | H23 | sing | 1.09Å | 1.10Å | |
C04 | H12 | sing | 1.09Å | 1.10Å | |
C05 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H27 | sing | 1.09Å | 1.10Å | |
C06 | H26 | sing | 1.09Å | 1.10Å | |
C10 | H29 | sing | 1.09Å | 1.10Å | |
C10 | H30 | sing | 1.09Å | 1.10Å | |
C15 | H31 | sing | 1.08Å | 1.08Å | |
C16 | H32 | sing | 1.08Å | 1.08Å | |
C17 | H33 | sing | 1.08Å | 1.08Å | |
C18 | H34 | sing | 1.08Å | 1.08Å | |
C19 | H35 | sing | 1.08Å | 1.08Å | |
C03 | H25 | sing | 1.09Å | 1.10Å | |
C03 | H24 | sing | 1.09Å | 1.10Å | |
O09 | H1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 109.5° | 109.5° |
C02 | C01 | C06 | 110.2° | 109.4° |
C02 | C01 | H21 | 109.3° | 109.5° |
C02 | C01 | H20 | 109.3° | 109.5° |
C01 | C02 | H22 | 109.4° | 109.5° |
C01 | C02 | H23 | 109.4° | 109.4° |
C02 | C03 | C04 | 116.3° | 109.5° |
C03 | C02 | H22 | 109.5° | 109.4° |
C03 | C02 | H23 | 109.5° | 109.5° |
C02 | C03 | H25 | 107.8° | 109.5° |
C02 | C03 | H24 | 107.8° | 109.4° |
C03 | C04 | C05 | 109.1° | 109.5° |
C03 | C04 | C10 | 111.7° | 109.5° |
C03 | C04 | H12 | 107.3° | 109.5° |
C04 | C03 | H25 | 107.7° | 109.5° |
C04 | C03 | H24 | 107.7° | 109.5° |
C04 | C05 | C06 | 110.4° | 109.5° |
C04 | C05 | C07 | 107.4° | 109.5° |
C05 | C04 | C10 | 113.6° | 109.5° |
C05 | C04 | H12 | 107.5° | 109.4° |
C04 | C05 | H11 | 107.6° | 109.5° |
C01 | C06 | C05 | 112.9° | 109.5° |
C06 | C01 | H21 | 109.3° | 109.4° |
C06 | C01 | H20 | 109.3° | 109.4° |
C01 | C06 | H27 | 108.6° | 109.5° |
C01 | C06 | H26 | 108.6° | 109.5° |
C06 | C05 | C07 | 116.0° | 109.4° |
C06 | C05 | H11 | 107.6° | 109.5° |
C05 | C06 | H27 | 108.6° | 109.5° |
C05 | C06 | H26 | 108.6° | 109.5° |
C05 | C07 | O08 | 118.7° | 120.0° |
C05 | C07 | O09 | 121.9° | 120.0° |
C07 | C05 | H11 | 107.5° | 109.5° |
O08 | C07 | O09 | 119.5° | 120.0° |
C07 | O09 | H1 | 109.5° | 117.0° |
C04 | C10 | O13 | 107.4° | 109.5° |
C10 | C04 | H12 | 107.3° | 109.5° |
C04 | C10 | H29 | 110.0° | 109.5° |
C04 | C10 | H30 | 110.0° | 109.5° |
C10 | O13 | C14 | 122.1° | 117.0° |
O13 | C10 | H29 | 110.0° | 109.5° |
O13 | C10 | H30 | 110.0° | 109.4° |
O13 | C14 | C15 | 118.8° | 120.1° |
O13 | C14 | C19 | 120.3° | 120.1° |
C14 | C15 | C16 | 120.2° | 120.0° |
C15 | C14 | C19 | 121.0° | 119.9° |
C14 | C15 | H31 | 119.9° | 120.0° |
C15 | C16 | C17 | 119.3° | 120.0° |
C16 | C15 | H31 | 119.9° | 120.0° |
C15 | C16 | H32 | 120.4° | 120.0° |
C16 | C17 | C18 | 120.5° | 120.1° |
C17 | C16 | H32 | 120.3° | 119.9° |
C16 | C17 | H33 | 119.7° | 120.0° |
C17 | C18 | C19 | 120.2° | 120.1° |
C18 | C17 | H33 | 119.8° | 119.9° |
C17 | C18 | H34 | 119.9° | 119.9° |
C14 | C19 | C18 | 118.9° | 120.0° |
C14 | C19 | H35 | 120.6° | 120.0° |
C19 | C18 | H34 | 119.9° | 120.0° |
C18 | C19 | H35 | 120.6° | 120.1° |
H21 | C01 | H20 | 109.4° | 109.5° |
H22 | C02 | H23 | 109.5° | 109.4° |
H27 | C06 | H26 | 109.5° | 109.5° |
H29 | C10 | H30 | 109.4° | 109.5° |
H25 | C03 | H24 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | H22 | 120.0° | 120.1° |
C01 | C02 | C03 | H23 | 120.0° | 120.0° |
C01 | C02 | C03 | C04 | 53.2° | 60.0° |
C02 | C01 | C06 | H21 | 120.1° | 120.0° |
C02 | C01 | C06 | H20 | 120.1° | 120.0° |
C02 | C01 | C06 | C05 | 58.1° | 60.0° |
C02 | C01 | H21 | H20 | 119.7° | 120.1° |
C01 | C02 | H22 | H23 | 119.9° | 120.0° |
C02 | C01 | C06 | H27 | 62.4° | 180.0° |
C02 | C01 | C06 | H26 | 178.6° | 60.0° |
C01 | C02 | C03 | H25 | 67.8° | 179.9° |
C01 | C02 | C03 | H24 | 174.2° | 60.0° |
C02 | C03 | C04 | H25 | 121.0° | 120.1° |
C02 | C03 | C04 | H24 | 121.0° | 120.0° |
C02 | C03 | C04 | C05 | 53.3° | 59.9° |
C03 | C02 | C01 | C06 | 52.8° | 60.0° |
C02 | C03 | C04 | C10 | 73.2° | 180.0° |
C03 | C02 | C01 | H21 | 172.9° | 60.0° |
C03 | C02 | C01 | H20 | 67.3° | 179.9° |
C03 | C02 | H22 | H23 | 120.0° | 120.0° |
C02 | C03 | C04 | H12 | 169.5° | 60.0° |
C02 | C03 | H25 | H24 | 116.9° | 119.9° |
C03 | C04 | C05 | C10 | 125.4° | 120.0° |
C03 | C04 | C05 | H12 | 116.1° | 120.0° |
C03 | C04 | C05 | C06 | 53.4° | 59.9° |
C03 | C04 | C05 | C07 | 179.2° | 60.0° |
C03 | C04 | C10 | H12 | 117.4° | 120.0° |
C03 | C04 | C10 | O13 | 77.2° | 65.0° |
C04 | C03 | C02 | H22 | 173.2° | 60.1° |
C04 | C03 | C02 | H23 | 66.8° | 180.0° |
C03 | C04 | C05 | H11 | 63.8° | 180.0° |
C03 | C04 | C10 | H29 | 42.5° | 55.0° |
C03 | C04 | C10 | H30 | 163.1° | 175.0° |
C04 | C03 | H25 | H24 | 116.9° | 120.0° |
C04 | C05 | C06 | C01 | 58.5° | 60.0° |
C04 | C05 | C06 | C07 | 122.5° | 120.0° |
C04 | C05 | C06 | H11 | 117.2° | 120.0° |
C04 | C05 | C07 | H11 | 115.6° | 120.0° |
C04 | C05 | C07 | O08 | 44.3° | 0.0° |
C04 | C05 | C07 | O09 | 134.9° | 180.0° |
C05 | C04 | C10 | H12 | 118.6° | 120.0° |
C05 | C04 | C10 | O13 | 158.8° | 175.0° |
C04 | C05 | C06 | H27 | 62.0° | 180.0° |
C04 | C05 | C06 | H26 | 179.0° | 60.0° |
C05 | C04 | C10 | H29 | 81.5° | 65.0° |
C05 | C04 | C10 | H30 | 39.1° | 55.0° |
C05 | C04 | C03 | H25 | 67.7° | 180.0° |
C05 | C04 | C03 | H24 | 174.3° | 60.0° |
C01 | C06 | C05 | H27 | 120.5° | 120.0° |
C01 | C06 | C05 | H26 | 120.5° | 120.0° |
C01 | C06 | C05 | C07 | 179.0° | 60.0° |
C06 | C01 | H21 | H20 | 119.7° | 120.0° |
C06 | C01 | C02 | H22 | 172.8° | 60.0° |
C06 | C01 | C02 | H23 | 67.2° | 180.0° |
C01 | C06 | C05 | H11 | 58.7° | 180.0° |
C01 | C06 | H27 | H26 | 118.4° | 120.0° |
C06 | C05 | C07 | H11 | 120.4° | 120.0° |
C06 | C05 | C07 | O08 | 168.4° | 120.0° |
C06 | C05 | C07 | O09 | 10.9° | 60.0° |
C06 | C05 | C04 | C10 | 72.0° | 180.0° |
C05 | C06 | C01 | H21 | 178.2° | 60.0° |
C05 | C06 | C01 | H20 | 62.0° | 180.0° |
C06 | C05 | C04 | H12 | 169.4° | 60.0° |
C05 | C06 | H27 | H26 | 118.4° | 120.0° |
C05 | C07 | O08 | O09 | 179.2° | 179.9° |
C07 | C05 | C04 | C10 | 55.4° | 60.0° |
C07 | C05 | C04 | H12 | 63.2° | 180.0° |
C07 | C05 | C06 | H27 | 60.5° | 60.0° |
C07 | C05 | C06 | H26 | 58.5° | 180.0° |
C05 | C07 | O09 | H1 | 179.2° | 180.0° |
O08 | C07 | C05 | H11 | 71.3° | 120.0° |
O08 | C07 | O09 | H1 | 0.0° | 0.1° |
O09 | C07 | C05 | H11 | 109.5° | 60.0° |
C04 | C10 | O13 | H29 | 119.7° | 120.0° |
C04 | C10 | O13 | H30 | 119.7° | 120.0° |
C04 | C10 | O13 | C14 | 166.8° | 180.0° |
C10 | C04 | C05 | H11 | 170.9° | 60.0° |
C04 | C10 | H29 | H30 | 120.9° | 120.0° |
C10 | C04 | C03 | H25 | 165.8° | 60.0° |
C10 | C04 | C03 | H24 | 47.8° | 60.0° |
C10 | O13 | C14 | C15 | 164.7° | 180.0° |
C10 | O13 | C14 | C19 | 15.4° | 0.5° |
O13 | C10 | C04 | H12 | 40.1° | 55.0° |
O13 | C10 | H29 | H30 | 121.0° | 119.9° |
O13 | C14 | C15 | C19 | 179.8° | 179.6° |
O13 | C14 | C15 | C16 | 179.8° | 180.0° |
O13 | C14 | C19 | C18 | 179.4° | 180.0° |
C14 | O13 | C10 | H29 | 73.6° | 60.0° |
C14 | O13 | C10 | H30 | 47.1° | 60.0° |
O13 | C14 | C15 | H31 | 0.2° | 0.2° |
O13 | C14 | C19 | H35 | 0.6° | 0.2° |
C14 | C15 | C16 | H31 | 180.0° | 179.8° |
C14 | C15 | C16 | C17 | 0.6° | 0.2° |
C15 | C14 | C19 | C18 | 0.8° | 0.4° |
C14 | C15 | C16 | H32 | 179.4° | 179.8° |
C15 | C14 | C19 | H35 | 179.3° | 179.7° |
C15 | C16 | C17 | H32 | 180.0° | 179.9° |
C15 | C16 | C17 | C18 | 0.4° | 0.0° |
C16 | C15 | C14 | C19 | 0.1° | 0.4° |
C15 | C16 | C17 | H33 | 179.6° | 180.0° |
C16 | C17 | C18 | H33 | 180.0° | 180.0° |
C16 | C17 | C18 | C19 | 0.4° | 0.0° |
C17 | C16 | C15 | H31 | 179.4° | 179.9° |
C16 | C17 | C18 | H34 | 179.6° | 180.0° |
C17 | C18 | C19 | C14 | 1.0° | 0.2° |
C17 | C18 | C19 | H34 | 180.0° | 180.0° |
C18 | C17 | C16 | H32 | 179.6° | 179.9° |
C17 | C18 | C19 | H35 | 179.0° | 179.9° |
C14 | C19 | C18 | H35 | 180.0° | 179.9° |
C19 | C14 | C15 | H31 | 180.0° | 179.7° |
C14 | C19 | C18 | H34 | 179.0° | 179.8° |
C19 | C18 | C17 | H33 | 179.6° | 180.0° |
H21 | C01 | C02 | H22 | 67.0° | 180.0° |
H21 | C01 | C02 | H23 | 52.9° | 60.1° |
H21 | C01 | C06 | H27 | 57.7° | 60.0° |
H21 | C01 | C06 | H26 | 61.3° | 180.0° |
H20 | C01 | C02 | H22 | 52.7° | 59.9° |
H20 | C01 | C02 | H23 | 172.7° | 60.1° |
H20 | C01 | C06 | H27 | 177.5° | 60.0° |
H20 | C01 | C06 | H26 | 58.5° | 60.0° |
H22 | C02 | C03 | H25 | 52.2° | 60.0° |
H22 | C02 | C03 | H24 | 65.8° | 180.0° |
H23 | C02 | C03 | H25 | 172.2° | 59.9° |
H23 | C02 | C03 | H24 | 54.2° | 60.0° |
H12 | C04 | C05 | H11 | 52.3° | 60.0° |
H12 | C04 | C10 | H29 | 159.8° | 175.0° |
H12 | C04 | C10 | H30 | 79.6° | 65.0° |
H12 | C04 | C03 | H25 | 48.5° | 60.1° |
H12 | C04 | C03 | H24 | 69.5° | 179.9° |
H11 | C05 | C06 | H27 | 179.2° | 60.0° |
H11 | C05 | C06 | H26 | 61.8° | 60.0° |
H31 | C15 | C16 | H32 | 0.6° | 0.0° |
H32 | C16 | C17 | H33 | 0.4° | 0.1° |
H33 | C17 | C18 | H34 | 0.4° | 0.0° |
H34 | C18 | C19 | H35 | 1.0° | 0.1° |