Z3O
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.53Å | 1.53Å | |
C02 | C03 | sing | 1.53Å | 1.45Å | |
C02 | C17 | sing | 1.50Å | 1.45Å | |
C03 | C04 | sing | 1.54Å | 1.54Å | |
C17 | C16 | doub | 1.31Å | 1.54Å | |
C04 | N05 | sing | 1.47Å | 1.45Å | |
C16 | N05 | sing | 1.39Å | 1.46Å | |
N05 | C06 | sing | 1.47Å | 1.23Å | |
C06 | C07 | sing | 1.53Å | 1.53Å | |
C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.37Å | 1.42Å | Aromatic |
C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C07 | C15 | sing | 1.51Å | 1.42Å | |
C07 | C08 | sing | 1.52Å | 1.39Å | |
C15 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
C08 | N09 | doub | 1.28Å | 1.33Å | |
C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
C10 | N09 | sing | 1.37Å | 1.36Å | |
C13 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.08Å | 1.08Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C01 | H4 | sing | 1.09Å | 1.10Å | |
C01 | H5 | sing | 1.09Å | 1.10Å | |
C02 | H6 | sing | 1.09Å | 1.10Å | |
C03 | H7 | sing | 1.09Å | 1.10Å | |
C03 | H8 | sing | 1.09Å | 1.10Å | |
C04 | H9 | sing | 1.09Å | 1.10Å | |
C04 | H10 | sing | 1.09Å | 1.10Å | |
C06 | H11 | sing | 1.09Å | 1.10Å | |
C06 | H12 | sing | 1.09Å | 1.10Å | |
C07 | H13 | sing | 1.09Å | 1.10Å | |
C08 | H14 | sing | 1.08Å | 1.08Å | |
C11 | H15 | sing | 1.08Å | 1.08Å | |
C12 | H16 | sing | 1.08Å | 1.08Å | |
C14 | H17 | sing | 1.08Å | 1.08Å | |
C16 | H18 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 107.0° | 109.3° |
C01 | C02 | C17 | 108.2° | 109.3° |
C02 | C01 | H3 | 109.5° | 109.5° |
C02 | C01 | H4 | 109.5° | 109.5° |
C02 | C01 | H5 | 109.4° | 109.5° |
C01 | C02 | H6 | 108.3° | 109.4° |
C03 | C02 | C17 | 114.6° | 110.3° |
C02 | C03 | C04 | 114.3° | 108.6° |
C03 | C02 | H6 | 109.3° | 109.2° |
C02 | C03 | H7 | 108.2° | 109.6° |
C02 | C03 | H8 | 108.2° | 109.6° |
C02 | C17 | C16 | 116.5° | 122.9° |
C02 | C17 | H2 | 121.7° | 118.5° |
C17 | C02 | H6 | 109.3° | 109.3° |
C03 | C04 | N05 | 117.2° | 107.7° |
C04 | C03 | H7 | 108.2° | 109.6° |
C04 | C03 | H8 | 108.2° | 109.6° |
C03 | C04 | H9 | 107.5° | 109.8° |
C03 | C04 | H10 | 107.5° | 109.8° |
C17 | C16 | N05 | 115.8° | 121.8° |
C16 | C17 | H2 | 121.7° | 118.6° |
C17 | C16 | H18 | 122.1° | 119.1° |
C04 | N05 | C16 | 115.9° | 118.9° |
C04 | N05 | C06 | 108.4° | 120.6° |
N05 | C04 | H9 | 107.5° | 109.8° |
N05 | C04 | H10 | 107.5° | 109.8° |
C16 | N05 | C06 | 115.3° | 120.5° |
N05 | C16 | H18 | 122.1° | 119.1° |
N05 | C06 | C07 | 115.1° | 109.4° |
N05 | C06 | H11 | 108.0° | 109.4° |
N05 | C06 | H12 | 108.0° | 109.4° |
C06 | C07 | C15 | 125.7° | 110.6° |
C06 | C07 | C08 | 127.5° | 110.7° |
C07 | C06 | H11 | 108.0° | 109.5° |
C07 | C06 | H12 | 108.0° | 109.5° |
C06 | C07 | H13 | 90.5° | 110.6° |
C13 | C14 | C15 | 120.7° | 119.9° |
C14 | C13 | C12 | 119.8° | 119.9° |
C14 | C13 | H1 | 120.1° | 120.0° |
C13 | C14 | H17 | 119.6° | 120.1° |
C14 | C15 | C07 | 134.4° | 133.9° |
C14 | C15 | C10 | 119.7° | 121.0° |
C15 | C14 | H17 | 119.7° | 120.1° |
C13 | C12 | C11 | 119.7° | 120.6° |
C12 | C13 | H1 | 120.1° | 120.0° |
C13 | C12 | H16 | 120.1° | 119.7° |
C15 | C07 | C08 | 106.8° | 103.2° |
C07 | C15 | C10 | 105.9° | 105.1° |
C15 | C07 | H13 | 90.6° | 110.7° |
C07 | C08 | N09 | 108.5° | 107.7° |
C08 | C07 | H13 | 90.6° | 110.9° |
C07 | C08 | H14 | 125.8° | 126.1° |
C15 | C10 | C11 | 119.6° | 118.6° |
C15 | C10 | N09 | 108.9° | 110.0° |
C12 | C11 | C10 | 120.5° | 120.0° |
C12 | C11 | H15 | 119.8° | 120.0° |
C11 | C12 | H16 | 120.1° | 119.7° |
C08 | N09 | C10 | 109.8° | 114.0° |
N09 | C08 | H14 | 125.7° | 126.2° |
C11 | C10 | N09 | 131.4° | 131.3° |
C10 | C11 | H15 | 119.8° | 120.0° |
H3 | C01 | H4 | 109.5° | 109.5° |
H3 | C01 | H5 | 109.5° | 109.4° |
H4 | C01 | H5 | 109.5° | 109.5° |
H7 | C03 | H8 | 109.5° | 109.8° |
H9 | C04 | H10 | 109.5° | 109.9° |
H11 | C06 | H12 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | C17 | 119.9° | 120.2° |
C01 | C02 | C03 | H6 | 117.0° | 119.6° |
C01 | C02 | C17 | H6 | 117.7° | 119.7° |
C01 | C02 | C03 | C04 | 169.1° | 169.8° |
C01 | C02 | C17 | C16 | 153.9° | 140.3° |
C01 | C02 | C17 | H2 | 26.1° | 40.0° |
C02 | C01 | H3 | H4 | 120.0° | 120.1° |
C02 | C01 | H3 | H5 | 120.0° | 120.0° |
C02 | C01 | H4 | H5 | 120.0° | 120.0° |
C01 | C02 | C03 | H7 | 48.4° | 50.1° |
C01 | C02 | C03 | H8 | 70.2° | 70.5° |
C03 | C02 | C17 | H6 | 123.1° | 120.1° |
C02 | C03 | C04 | H7 | 120.7° | 119.7° |
C02 | C03 | C04 | H8 | 120.7° | 119.7° |
C03 | C02 | C17 | C16 | 34.7° | 20.1° |
C02 | C03 | C04 | N05 | 19.1° | 60.9° |
C03 | C02 | C17 | H2 | 145.3° | 160.2° |
C03 | C02 | C01 | H3 | 180.0° | 60.0° |
C03 | C02 | C01 | H4 | 60.0° | 180.0° |
C03 | C02 | C01 | H5 | 60.0° | 60.0° |
C02 | C03 | H7 | H8 | 117.8° | 120.5° |
C02 | C03 | C04 | H9 | 140.2° | 179.5° |
C02 | C03 | C04 | H10 | 102.0° | 58.6° |
C17 | C02 | C03 | C04 | 49.2° | 49.6° |
C02 | C17 | C16 | H2 | 180.0° | 179.7° |
C02 | C17 | C16 | N05 | 10.0° | 0.4° |
C17 | C02 | C01 | H3 | 56.1° | 60.9° |
C17 | C02 | C01 | H4 | 176.1° | 59.2° |
C17 | C02 | C01 | H5 | 63.9° | 179.2° |
C17 | C02 | C03 | H7 | 71.5° | 70.1° |
C17 | C02 | C03 | H8 | 169.9° | 169.3° |
C02 | C17 | C16 | H18 | 170.0° | 179.2° |
C03 | C04 | N05 | H9 | 121.1° | 119.5° |
C03 | C04 | N05 | H10 | 121.1° | 119.5° |
C03 | C04 | N05 | C16 | 25.4° | 43.7° |
C03 | C04 | N05 | C06 | 156.9° | 136.3° |
C04 | C03 | C02 | H6 | 73.8° | 70.6° |
C04 | C03 | H7 | H8 | 117.8° | 120.5° |
C03 | C04 | H9 | H10 | 116.5° | 120.9° |
C17 | C16 | N05 | C04 | 39.9° | 13.3° |
C17 | C16 | N05 | H18 | 180.0° | 179.7° |
C17 | C16 | N05 | C06 | 168.1° | 166.7° |
C16 | C17 | C02 | H6 | 88.4° | 100.0° |
C04 | N05 | C16 | C06 | 128.2° | 180.0° |
C04 | N05 | C06 | C07 | 169.4° | 90.0° |
N05 | C04 | C03 | H7 | 101.6° | 58.8° |
N05 | C04 | C03 | H8 | 139.8° | 179.4° |
N05 | C04 | H9 | H10 | 116.5° | 120.9° |
C04 | N05 | C06 | H11 | 69.8° | 150.0° |
C04 | N05 | C06 | H12 | 48.6° | 30.0° |
C04 | N05 | C16 | H18 | 140.1° | 166.4° |
C16 | N05 | C06 | C07 | 58.7° | 90.0° |
N05 | C16 | C17 | H2 | 170.0° | 179.9° |
C16 | N05 | C04 | H9 | 95.7° | 163.2° |
C16 | N05 | C04 | H10 | 146.5° | 75.9° |
C16 | N05 | C06 | H11 | 62.1° | 30.0° |
C16 | N05 | C06 | H12 | 179.5° | 150.0° |
N05 | C06 | C07 | H11 | 120.8° | 119.9° |
N05 | C06 | C07 | H12 | 120.8° | 119.9° |
N05 | C06 | C07 | C15 | 121.4° | 175.0° |
N05 | C06 | C07 | C08 | 56.4° | 71.3° |
C06 | N05 | C04 | H9 | 35.8° | 16.8° |
C06 | N05 | C04 | H10 | 82.0° | 104.1° |
N05 | C06 | H11 | H12 | 117.4° | 120.0° |
N05 | C06 | C07 | H13 | 147.5° | 52.0° |
C06 | N05 | C16 | H18 | 11.8° | 13.6° |
C06 | C07 | C15 | C14 | 2.0° | 61.6° |
C06 | C07 | C15 | C08 | 178.2° | 118.4° |
C06 | C07 | C15 | H13 | 91.0° | 122.9° |
C06 | C07 | C08 | H13 | 91.1° | 123.1° |
C06 | C07 | C15 | C10 | 178.4° | 118.5° |
C06 | C07 | C08 | N09 | 178.1° | 118.6° |
C07 | C06 | H11 | H12 | 117.4° | 120.1° |
C06 | C07 | C08 | H14 | 2.0° | 61.7° |
C13 | C14 | C15 | H17 | 180.0° | 179.1° |
C14 | C13 | C12 | H1 | 180.0° | 179.4° |
C13 | C14 | C15 | C07 | 179.8° | 179.5° |
C13 | C14 | C15 | C10 | 0.3° | 0.6° |
C14 | C13 | C12 | C11 | 1.2° | 0.5° |
C14 | C13 | C12 | H16 | 178.8° | 180.0° |
C15 | C14 | C13 | C12 | 0.1° | 0.8° |
C14 | C15 | C07 | C10 | 179.6° | 179.9° |
C14 | C15 | C07 | C08 | 179.8° | 179.9° |
C14 | C15 | C10 | C11 | 1.6° | 0.1° |
C14 | C15 | C10 | N09 | 179.9° | 179.7° |
C15 | C14 | C13 | H1 | 179.9° | 179.8° |
C14 | C15 | C07 | H13 | 89.0° | 61.3° |
C13 | C12 | C11 | H16 | 180.0° | 179.5° |
C13 | C12 | C11 | C10 | 2.5° | 0.0° |
C13 | C12 | C11 | H15 | 177.5° | 180.0° |
C12 | C13 | C14 | H17 | 179.9° | 179.9° |
C15 | C07 | C08 | H13 | 90.8° | 118.5° |
C15 | C07 | C08 | N09 | 0.1° | 0.3° |
C07 | C15 | C10 | C11 | 178.8° | 180.0° |
C07 | C15 | C10 | N09 | 0.4° | 0.2° |
C15 | C07 | C06 | H11 | 0.6° | 65.1° |
C15 | C07 | C06 | H12 | 117.8° | 55.0° |
C15 | C07 | C08 | H14 | 179.9° | 180.0° |
C07 | C15 | C14 | H17 | 0.2° | 0.4° |
C08 | C07 | C15 | C10 | 0.2° | 0.1° |
C07 | C08 | N09 | H14 | 180.0° | 179.7° |
C07 | C08 | N09 | C10 | 0.4° | 0.4° |
C08 | C07 | C06 | H11 | 177.2° | 48.6° |
C08 | C07 | C06 | H12 | 64.4° | 168.8° |
C15 | C10 | C11 | C12 | 2.7° | 0.2° |
C15 | C10 | N09 | C08 | 0.5° | 0.4° |
C15 | C10 | C11 | N09 | 177.9° | 179.7° |
C10 | C15 | C07 | H13 | 90.6° | 118.6° |
C15 | C10 | C11 | H15 | 177.3° | 179.8° |
C10 | C15 | C14 | H17 | 179.7° | 179.7° |
C12 | C11 | C10 | H15 | 180.0° | 180.0° |
C12 | C11 | C10 | N09 | 179.4° | 180.0° |
C11 | C12 | C13 | H1 | 178.8° | 180.0° |
C08 | N09 | C10 | C11 | 178.6° | 179.9° |
N09 | C08 | C07 | H13 | 90.8° | 118.2° |
C10 | C11 | C12 | H16 | 177.5° | 179.5° |
C10 | N09 | C08 | H14 | 179.6° | 179.9° |
N09 | C10 | C11 | H15 | 0.6° | 0.0° |
H1 | C13 | C12 | H16 | 1.2° | 0.5° |
H1 | C13 | C14 | H17 | 0.1° | 0.6° |
H2 | C17 | C02 | H6 | 91.6° | 79.7° |
H2 | C17 | C16 | H18 | 10.0° | 0.4° |
H3 | C01 | H4 | H5 | 120.0° | 120.0° |
H3 | C01 | C02 | H6 | 62.2° | 179.5° |
H4 | C01 | C02 | H6 | 57.8° | 60.5° |
H5 | C01 | C02 | H6 | 177.7° | 59.5° |
H6 | C02 | C03 | H7 | 165.5° | 169.7° |
H6 | C02 | C03 | H8 | 46.9° | 49.1° |
H7 | C03 | C04 | H9 | 19.5° | 60.8° |
H7 | C03 | C04 | H10 | 137.3° | 178.3° |
H8 | C03 | C04 | H9 | 99.1° | 59.8° |
H8 | C03 | C04 | H10 | 18.7° | 61.1° |
H11 | C06 | C07 | H13 | 91.6° | 171.9° |
H12 | C06 | C07 | H13 | 26.7° | 67.9° |
H13 | C07 | C08 | H14 | 89.1° | 61.5° |
H15 | C11 | C12 | H16 | 2.5° | 0.5° |