AUS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | C16 | sing | 1.54Å | 1.53Å | |
C17 | C18 | sing | 1.54Å | 1.53Å | |
C16 | C15 | sing | 1.53Å | 1.53Å | |
C18 | C15 | sing | 1.53Å | 1.53Å | |
C15 | C14 | sing | 1.53Å | 1.53Å | |
C15 | C13 | sing | 1.52Å | 1.53Å | |
O01 | C02 | doub | 1.21Å | 1.19Å | |
C14 | C13 | sing | 1.53Å | 1.53Å | |
C13 | C02 | sing | 1.51Å | 1.54Å | |
C02 | N03 | sing | 1.35Å | 1.46Å | |
N05 | O06 | sing | 1.21Å | 1.37Å | Aromatic |
N05 | C04 | doub | 1.31Å | 1.35Å | Aromatic |
N03 | C04 | sing | 1.40Å | 1.46Å | |
O06 | C07 | sing | 1.33Å | 1.36Å | Aromatic |
C04 | C08 | sing | 1.41Å | 1.43Å | Aromatic |
C07 | C08 | doub | 1.35Å | 1.36Å | Aromatic |
C07 | C12 | sing | 1.51Å | 1.55Å | |
C08 | C09 | sing | 1.50Å | 1.54Å | |
C12 | C11 | sing | 1.53Å | 1.54Å | |
C09 | C10 | sing | 1.54Å | 1.53Å | |
C10 | C11 | sing | 1.53Å | 1.54Å | |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C13 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
N03 | H6 | sing | 0.97Å | 1.00Å | |
C09 | H7 | sing | 1.09Å | 1.10Å | |
C09 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C12 | H11 | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C17 | C18 | 89.2° | 87.2° |
C17 | C16 | C15 | 89.0° | 86.9° |
C16 | C17 | H4 | 114.3° | 113.6° |
C16 | C17 | H5 | 114.3° | 113.5° |
C17 | C16 | H15 | 114.3° | 113.7° |
C17 | C16 | H16 | 114.3° | 113.7° |
C17 | C18 | C15 | 89.1° | 86.9° |
C18 | C17 | H4 | 114.3° | 113.6° |
C18 | C17 | H5 | 114.3° | 113.6° |
C17 | C18 | H17 | 114.3° | 113.7° |
C17 | C18 | H18 | 114.3° | 113.6° |
C16 | C15 | C18 | 89.2° | 87.6° |
C16 | C15 | C14 | 110.2° | 128.6° |
C16 | C15 | C13 | 155.8° | 128.6° |
C15 | C16 | H15 | 114.3° | 113.6° |
C15 | C16 | H16 | 114.3° | 113.6° |
C18 | C15 | C14 | 140.0° | 128.6° |
C18 | C15 | C13 | 112.7° | 128.6° |
C15 | C18 | H17 | 114.3° | 113.6° |
C15 | C18 | H18 | 114.3° | 113.6° |
C14 | C15 | C13 | 59.8° | 60.3° |
C15 | C14 | C13 | 60.0° | 59.8° |
C15 | C14 | H13 | 120.0° | 117.5° |
C15 | C14 | H14 | 120.0° | 117.5° |
C15 | C13 | C14 | 60.2° | 59.9° |
C15 | C13 | C02 | 114.2° | 117.5° |
C15 | C13 | H3 | 118.0° | 117.5° |
O01 | C02 | C13 | 120.5° | 120.0° |
O01 | C02 | N03 | 120.7° | 120.0° |
C14 | C13 | C02 | 116.0° | 117.5° |
C14 | C13 | H3 | 118.0° | 117.5° |
C13 | C14 | H13 | 120.0° | 117.5° |
C13 | C14 | H14 | 120.0° | 117.5° |
C13 | C02 | N03 | 118.7° | 120.0° |
C02 | C13 | H3 | 117.8° | 115.6° |
C02 | N03 | C04 | 121.2° | 119.9° |
C02 | N03 | H6 | 119.4° | 120.1° |
O06 | N05 | C04 | 107.3° | 111.6° |
N05 | O06 | C07 | 110.2° | 111.5° |
N05 | C04 | N03 | 126.8° | 127.2° |
N05 | C04 | C08 | 107.8° | 105.8° |
N03 | C04 | C08 | 125.4° | 127.1° |
C04 | N03 | H6 | 119.4° | 120.0° |
O06 | C07 | C08 | 107.9° | 106.6° |
O06 | C07 | C12 | 130.5° | 129.7° |
C04 | C08 | C07 | 106.9° | 104.6° |
C04 | C08 | C09 | 129.8° | 130.5° |
C08 | C07 | C12 | 121.6° | 123.8° |
C07 | C08 | C09 | 123.3° | 124.9° |
C07 | C12 | C11 | 111.4° | 108.4° |
C07 | C12 | H11 | 109.0° | 109.7° |
C07 | C12 | H12 | 109.0° | 109.7° |
C08 | C09 | C10 | 115.9° | 108.2° |
C08 | C09 | H7 | 107.8° | 109.7° |
C08 | C09 | H8 | 107.8° | 109.7° |
C12 | C11 | C10 | 113.3° | 109.7° |
C12 | C11 | H9 | 108.5° | 109.4° |
C12 | C11 | H10 | 108.5° | 109.4° |
C11 | C12 | H11 | 109.0° | 109.7° |
C11 | C12 | H12 | 109.0° | 109.7° |
C09 | C10 | C11 | 115.7° | 109.5° |
C09 | C10 | H1 | 107.9° | 109.4° |
C09 | C10 | H2 | 107.9° | 109.5° |
C10 | C09 | H7 | 107.9° | 109.7° |
C10 | C09 | H8 | 107.8° | 109.8° |
C11 | C10 | H1 | 107.9° | 109.5° |
C11 | C10 | H2 | 107.9° | 109.5° |
C10 | C11 | H9 | 108.5° | 109.4° |
C10 | C11 | H10 | 108.5° | 109.4° |
H1 | C10 | H2 | 109.5° | 109.5° |
H4 | C17 | H5 | 109.5° | 112.9° |
H7 | C09 | H8 | 109.5° | 109.8° |
H9 | C11 | H10 | 109.5° | 109.5° |
H11 | C12 | H12 | 109.5° | 109.7° |
H13 | C14 | H14 | 109.5° | 115.6° |
H15 | C16 | H16 | 109.5° | 112.9° |
H17 | C18 | H18 | 109.5° | 113.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C17 | C18 | H4 | 116.4° | 114.6° |
C16 | C17 | C18 | H5 | 116.4° | 114.5° |
C17 | C16 | C15 | H15 | 116.4° | 114.5° |
C17 | C16 | C15 | H16 | 116.4° | 114.6° |
C16 | C17 | C18 | C15 | 13.9° | 25.0° |
C17 | C16 | C15 | C14 | 158.2° | 165.1° |
C17 | C16 | C15 | C13 | 141.2° | 114.9° |
C16 | C17 | H4 | H5 | 129.6° | 131.2° |
C17 | C16 | H15 | H16 | 129.7° | 131.4° |
C16 | C17 | C18 | H17 | 130.3° | 89.5° |
C16 | C17 | C18 | H18 | 102.4° | 139.5° |
C17 | C18 | C15 | H17 | 116.4° | 114.5° |
C17 | C18 | C15 | H18 | 116.4° | 114.5° |
C17 | C18 | C15 | C14 | 135.2° | 165.1° |
C17 | C18 | C15 | C13 | 155.3° | 114.9° |
C18 | C17 | H4 | H5 | 129.6° | 131.2° |
C18 | C17 | C16 | H15 | 102.4° | 139.5° |
C18 | C17 | C16 | H16 | 130.3° | 89.5° |
C17 | C18 | H17 | H18 | 129.7° | 131.4° |
C16 | C15 | C18 | C14 | 121.3° | 140.0° |
C16 | C15 | C18 | C13 | 169.2° | 140.0° |
C16 | C15 | C14 | C13 | 155.5° | 117.6° |
C16 | C15 | C13 | C02 | 36.0° | 10.2° |
C16 | C15 | C13 | H3 | 179.2° | 134.9° |
C15 | C16 | C17 | H4 | 102.5° | 89.6° |
C15 | C16 | C17 | H5 | 130.3° | 139.6° |
C16 | C15 | C14 | H13 | 95.0° | 10.2° |
C16 | C15 | C14 | H14 | 46.1° | 134.9° |
C15 | C16 | H15 | H16 | 129.7° | 131.3° |
C16 | C15 | C18 | H17 | 130.3° | 89.4° |
C16 | C15 | C18 | H18 | 102.5° | 139.6° |
C18 | C15 | C14 | C13 | 90.0° | 117.6° |
C18 | C15 | C13 | C02 | 116.9° | 134.9° |
C18 | C15 | C13 | H3 | 27.9° | 10.2° |
C15 | C18 | C17 | H4 | 102.5° | 89.6° |
C15 | C18 | C17 | H5 | 130.3° | 139.5° |
C18 | C15 | C14 | H13 | 19.5° | 134.9° |
C18 | C15 | C14 | H14 | 160.6° | 10.2° |
C18 | C15 | C16 | H15 | 102.5° | 139.6° |
C18 | C15 | C16 | H16 | 130.3° | 89.5° |
C15 | C18 | H17 | H18 | 129.7° | 131.3° |
C15 | C14 | C13 | H13 | 109.5° | 107.5° |
C15 | C14 | C13 | H14 | 109.5° | 107.4° |
C14 | C15 | C13 | C02 | 107.2° | 107.4° |
C14 | C15 | C13 | H3 | 108.0° | 107.5° |
C15 | C14 | H13 | H14 | 144.8° | 145.8° |
C14 | C15 | C16 | H15 | 41.7° | 80.3° |
C14 | C15 | C16 | H16 | 85.5° | 50.6° |
C14 | C15 | C18 | H17 | 108.4° | 50.6° |
C14 | C15 | C18 | H18 | 18.8° | 80.4° |
C15 | C13 | C02 | O01 | 34.3° | 0.2° |
C15 | C13 | C02 | H3 | 144.9° | 145.7° |
C15 | C13 | C02 | N03 | 145.4° | 179.8° |
C13 | C15 | C16 | H15 | 102.4° | 0.4° |
C13 | C15 | C16 | H16 | 24.8° | 130.5° |
C13 | C15 | C18 | H17 | 38.9° | 130.6° |
C13 | C15 | C18 | H18 | 88.3° | 0.4° |
O01 | C02 | C13 | C14 | 32.9° | 68.7° |
O01 | C02 | C13 | N03 | 179.8° | 180.0° |
O01 | C02 | N03 | C04 | 0.1° | 0.0° |
O01 | C02 | C13 | H3 | 179.2° | 145.6° |
O01 | C02 | N03 | H6 | 180.0° | 180.0° |
C14 | C13 | C02 | H3 | 147.9° | 145.8° |
C14 | C13 | C02 | N03 | 147.4° | 111.3° |
C13 | C14 | H13 | H14 | 144.7° | 145.8° |
C13 | C02 | N03 | C04 | 179.8° | 180.0° |
C13 | C02 | N03 | H6 | 0.2° | 0.0° |
C02 | C13 | C14 | H13 | 146.3° | 0.0° |
C02 | C13 | C14 | H14 | 5.2° | 145.1° |
C02 | N03 | C04 | N05 | 15.0° | 0.0° |
C02 | N03 | C04 | H6 | 180.0° | 180.0° |
C02 | N03 | C04 | C08 | 165.0° | 180.0° |
N03 | C02 | C13 | H3 | 0.5° | 34.4° |
O06 | N05 | C04 | N03 | 179.9° | 180.0° |
O06 | N05 | C04 | C08 | 0.2° | 0.1° |
N05 | O06 | C07 | C08 | 0.0° | 0.0° |
N05 | O06 | C07 | C12 | 179.7° | 179.8° |
N05 | C04 | N03 | C08 | 180.0° | 180.0° |
C04 | N05 | O06 | C07 | 0.1° | 0.0° |
N05 | C04 | C08 | C07 | 0.2° | 0.1° |
N05 | C04 | C08 | C09 | 180.0° | 179.8° |
N05 | C04 | N03 | H6 | 165.0° | 180.0° |
N03 | C04 | C08 | C07 | 179.8° | 179.9° |
N03 | C04 | C08 | C09 | 0.1° | 0.2° |
O06 | C07 | C08 | C04 | 0.1° | 0.1° |
O06 | C07 | C08 | C12 | 179.7° | 179.9° |
O06 | C07 | C08 | C09 | 179.9° | 179.9° |
O06 | C07 | C12 | C11 | 152.5° | 163.2° |
O06 | C07 | C12 | H11 | 32.2° | 77.1° |
O06 | C07 | C12 | H12 | 87.2° | 43.5° |
C04 | C08 | C07 | C09 | 179.8° | 179.9° |
C04 | C08 | C07 | C12 | 179.8° | 179.8° |
C04 | C08 | C09 | C10 | 174.4° | 163.8° |
C08 | C04 | N03 | H6 | 15.0° | 0.0° |
C04 | C08 | C09 | H7 | 64.6° | 44.1° |
C04 | C08 | C09 | H8 | 53.5° | 76.5° |
C08 | C07 | C12 | C11 | 27.2° | 16.6° |
C07 | C08 | C09 | C10 | 5.8° | 16.1° |
C07 | C08 | C09 | H7 | 115.1° | 135.7° |
C07 | C08 | C09 | H8 | 126.8° | 103.6° |
C08 | C07 | C12 | H11 | 147.5° | 103.1° |
C08 | C07 | C12 | H12 | 93.1° | 136.3° |
C12 | C07 | C08 | C09 | 0.4° | 0.3° |
C07 | C12 | C11 | H11 | 120.3° | 119.8° |
C07 | C12 | C11 | H12 | 120.3° | 119.7° |
C07 | C12 | C11 | C10 | 48.8° | 50.0° |
C07 | C12 | C11 | H9 | 71.8° | 70.0° |
C07 | C12 | C11 | H10 | 169.3° | 170.0° |
C07 | C12 | H11 | H12 | 119.1° | 120.5° |
C08 | C09 | C10 | H7 | 120.9° | 119.6° |
C08 | C09 | C10 | H8 | 120.9° | 119.7° |
C08 | C09 | C10 | C11 | 17.3° | 49.2° |
C08 | C09 | C10 | H1 | 103.6° | 169.2° |
C08 | C09 | C10 | H2 | 138.2° | 70.8° |
C08 | C09 | H7 | H8 | 117.1° | 120.6° |
C12 | C11 | C10 | C09 | 45.0° | 69.8° |
C12 | C11 | C10 | H9 | 120.6° | 120.1° |
C12 | C11 | C10 | H10 | 120.5° | 120.1° |
C12 | C11 | C10 | H1 | 75.9° | 170.2° |
C12 | C11 | C10 | H2 | 165.9° | 50.2° |
C12 | C11 | H9 | H10 | 118.3° | 119.9° |
C11 | C12 | H11 | H12 | 119.1° | 120.5° |
C09 | C10 | C11 | H1 | 120.9° | 120.0° |
C09 | C10 | C11 | H2 | 120.9° | 120.0° |
C09 | C10 | H1 | H2 | 117.2° | 120.0° |
C10 | C09 | H7 | H8 | 117.1° | 120.7° |
C09 | C10 | C11 | H9 | 75.6° | 50.2° |
C09 | C10 | C11 | H10 | 165.5° | 170.1° |
C11 | C10 | H1 | H2 | 117.2° | 120.0° |
C11 | C10 | C09 | H7 | 138.3° | 168.8° |
C11 | C10 | C09 | H8 | 103.6° | 70.5° |
C10 | C11 | H9 | H10 | 118.2° | 119.9° |
C10 | C11 | C12 | H11 | 169.1° | 69.8° |
C10 | C11 | C12 | H12 | 71.5° | 169.7° |
H1 | C10 | C09 | H7 | 17.3° | 71.1° |
H1 | C10 | C09 | H8 | 135.5° | 49.5° |
H1 | C10 | C11 | H9 | 163.5° | 69.8° |
H1 | C10 | C11 | H10 | 44.6° | 50.1° |
H2 | C10 | C09 | H7 | 100.8° | 48.8° |
H2 | C10 | C09 | H8 | 17.3° | 169.5° |
H2 | C10 | C11 | H9 | 45.3° | 170.2° |
H2 | C10 | C11 | H10 | 73.6° | 69.9° |
H3 | C13 | C14 | H13 | 1.6° | 145.1° |
H3 | C13 | C14 | H14 | 142.6° | 0.0° |
H4 | C17 | C16 | H15 | 141.2° | 24.9° |
H4 | C17 | C16 | H16 | 13.9° | 155.9° |
H4 | C17 | C18 | H17 | 13.9° | 155.9° |
H4 | C17 | C18 | H18 | 141.2° | 24.9° |
H5 | C17 | C16 | H15 | 14.0° | 106.0° |
H5 | C17 | C16 | H16 | 113.3° | 25.1° |
H5 | C17 | C18 | H17 | 113.3° | 25.0° |
H5 | C17 | C18 | H18 | 14.0° | 106.0° |
H9 | C11 | C12 | H11 | 48.6° | 170.2° |
H9 | C11 | C12 | H12 | 167.9° | 49.6° |
H10 | C11 | C12 | H11 | 70.4° | 50.3° |
H10 | C11 | C12 | H12 | 49.0° | 70.3° |