W3X
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N03 | C02 | sing | 1.35Å | 1.45Å | |
C02 | O01 | doub | 1.22Å | 1.19Å | |
C02 | C04 | sing | 1.41Å | 1.53Å | |
C05 | C04 | doub | 1.34Å | 1.52Å | |
C05 | N06 | sing | 1.37Å | 1.44Å | |
C04 | C18 | sing | 1.50Å | 1.54Å | |
C08 | C07 | sing | 1.53Å | 1.53Å | |
C08 | C09 | sing | 1.51Å | 1.52Å | |
N06 | C07 | sing | 1.47Å | 1.45Å | |
N06 | C16 | sing | 1.39Å | 1.45Å | |
C18 | C17 | sing | 1.50Å | 1.53Å | |
C09 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C16 | C17 | doub | 1.31Å | 1.52Å | |
C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C12 | O13 | sing | 1.36Å | 1.40Å | |
C18 | H1 | sing | 1.09Å | 1.10Å | |
C18 | H2 | sing | 1.09Å | 1.10Å | |
C16 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C14 | H6 | sing | 1.08Å | 1.08Å | |
C05 | H8 | sing | 1.08Å | 1.08Å | |
C07 | H10 | sing | 1.09Å | 1.10Å | |
C07 | H11 | sing | 1.09Å | 1.10Å | |
N03 | H12 | sing | 0.97Å | 1.00Å | |
N03 | H13 | sing | 0.97Å | 1.00Å | |
O13 | H14 | sing | 0.97Å | 0.95Å | |
C08 | H15 | sing | 1.09Å | 1.10Å | |
C08 | H16 | sing | 1.09Å | 1.10Å | |
C10 | H17 | sing | 1.08Å | 1.08Å | |
C11 | H18 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N03 | C02 | O01 | 119.9° | 120.0° |
N03 | C02 | C04 | 121.0° | 120.0° |
C02 | N03 | H12 | 120.0° | 120.0° |
C02 | N03 | H13 | 120.0° | 120.0° |
O01 | C02 | C04 | 119.1° | 120.0° |
C02 | C04 | C05 | 115.6° | 119.3° |
C02 | C04 | C18 | 118.7° | 119.3° |
C04 | C05 | N06 | 115.9° | 120.5° |
C05 | C04 | C18 | 116.6° | 121.3° |
C04 | C05 | H8 | 122.0° | 119.8° |
C05 | N06 | C07 | 119.4° | 120.0° |
C05 | N06 | C16 | 118.8° | 120.0° |
N06 | C05 | H8 | 122.0° | 119.7° |
C04 | C18 | C17 | 114.6° | 110.9° |
C04 | C18 | H1 | 108.2° | 109.1° |
C04 | C18 | H2 | 108.1° | 109.2° |
C07 | C08 | C09 | 112.2° | 109.5° |
C08 | C07 | N06 | 108.6° | 109.5° |
C08 | C07 | H10 | 109.7° | 109.5° |
C08 | C07 | H11 | 109.7° | 109.5° |
C07 | C08 | H15 | 108.8° | 109.4° |
C07 | C08 | H16 | 108.8° | 109.5° |
C08 | C09 | C15 | 119.8° | 120.0° |
C08 | C09 | C10 | 120.0° | 119.9° |
C09 | C08 | H15 | 108.8° | 109.5° |
C09 | C08 | H16 | 108.8° | 109.5° |
C07 | N06 | C16 | 121.8° | 120.0° |
N06 | C07 | H10 | 109.7° | 109.5° |
N06 | C07 | H11 | 109.7° | 109.5° |
N06 | C16 | C17 | 118.1° | 121.0° |
N06 | C16 | H3 | 120.9° | 119.5° |
C18 | C17 | C16 | 121.3° | 121.8° |
C17 | C18 | H1 | 108.2° | 109.2° |
C17 | C18 | H2 | 108.2° | 109.3° |
C18 | C17 | H4 | 119.3° | 119.1° |
C15 | C09 | C10 | 120.1° | 120.1° |
C09 | C15 | C14 | 119.9° | 120.0° |
C09 | C15 | H5 | 120.0° | 120.0° |
C09 | C10 | C11 | 120.0° | 120.0° |
C09 | C10 | H17 | 120.0° | 120.0° |
C15 | C14 | C12 | 120.0° | 120.0° |
C14 | C15 | H5 | 120.1° | 120.0° |
C15 | C14 | H6 | 120.0° | 120.0° |
C17 | C16 | H3 | 120.9° | 119.5° |
C16 | C17 | H4 | 119.4° | 119.1° |
C10 | C11 | C12 | 119.9° | 120.0° |
C11 | C10 | H17 | 120.0° | 120.0° |
C10 | C11 | H18 | 120.0° | 120.0° |
C14 | C12 | C11 | 120.0° | 119.9° |
C14 | C12 | O13 | 119.7° | 120.1° |
C12 | C14 | H6 | 120.0° | 120.0° |
C11 | C12 | O13 | 120.2° | 120.0° |
C12 | C11 | H18 | 120.0° | 120.0° |
C12 | O13 | H14 | 109.5° | 114.0° |
H1 | C18 | H2 | 109.5° | 109.2° |
H10 | C07 | H11 | 109.5° | 109.5° |
H12 | N03 | H13 | 120.0° | 120.0° |
H15 | C08 | H16 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N03 | C02 | O01 | C04 | 179.7° | 180.0° |
N03 | C02 | C04 | C05 | 148.6° | 180.0° |
N03 | C02 | C04 | C18 | 65.5° | 0.0° |
C02 | N03 | H12 | H13 | 180.0° | 179.9° |
O01 | C02 | C04 | C05 | 31.1° | 0.0° |
O01 | C02 | C04 | C18 | 114.8° | 180.0° |
O01 | C02 | N03 | H12 | 0.0° | 0.0° |
O01 | C02 | N03 | H13 | 180.0° | 180.0° |
C02 | C04 | C05 | C18 | 146.6° | 180.0° |
C02 | C04 | C05 | N06 | 103.9° | 179.5° |
C02 | C04 | C18 | C17 | 121.8° | 163.8° |
C02 | C04 | C18 | H1 | 117.4° | 43.5° |
C02 | C04 | C18 | H2 | 1.1° | 75.8° |
C02 | C04 | C05 | H8 | 76.0° | 0.4° |
C04 | C02 | N03 | H12 | 179.7° | 179.9° |
C04 | C02 | N03 | H13 | 0.3° | 0.0° |
C04 | C05 | N06 | H8 | 180.0° | 180.0° |
C04 | C05 | N06 | C07 | 134.3° | 162.5° |
C04 | C05 | N06 | C16 | 43.0° | 17.5° |
C05 | C04 | C18 | C17 | 23.7° | 16.2° |
C05 | C04 | C18 | H1 | 97.0° | 136.6° |
C05 | C04 | C18 | H2 | 144.5° | 104.2° |
N06 | C05 | C04 | C18 | 42.7° | 0.5° |
C05 | N06 | C07 | C08 | 60.6° | 90.0° |
C05 | N06 | C07 | C16 | 177.3° | 179.9° |
C05 | N06 | C16 | C17 | 24.3° | 17.7° |
C05 | N06 | C16 | H3 | 155.7° | 162.2° |
C05 | N06 | C07 | H10 | 179.6° | 150.0° |
C05 | N06 | C07 | H11 | 59.3° | 30.0° |
C04 | C18 | C17 | H1 | 120.8° | 120.3° |
C04 | C18 | C17 | H2 | 120.7° | 120.4° |
C04 | C18 | C17 | C16 | 6.0° | 16.2° |
C04 | C18 | H1 | H2 | 117.6° | 119.3° |
C04 | C18 | C17 | H4 | 174.0° | 163.9° |
C18 | C04 | C05 | H8 | 137.4° | 179.5° |
C07 | C08 | C09 | H15 | 120.4° | 119.9° |
C07 | C08 | C09 | H16 | 120.4° | 120.1° |
C08 | C07 | N06 | H10 | 119.8° | 120.0° |
C08 | C07 | N06 | H11 | 119.8° | 120.0° |
C08 | C07 | N06 | C16 | 116.7° | 89.9° |
C07 | C08 | C09 | C15 | 38.7° | 90.0° |
C07 | C08 | C09 | C10 | 141.2° | 90.0° |
C08 | C07 | H10 | H11 | 120.4° | 120.0° |
C07 | C08 | H15 | H16 | 118.7° | 120.0° |
C09 | C08 | C07 | N06 | 146.5° | 180.0° |
C08 | C09 | C15 | C10 | 179.9° | 180.0° |
C08 | C09 | C15 | C14 | 180.0° | 180.0° |
C08 | C09 | C10 | C11 | 179.8° | 180.0° |
C08 | C09 | C15 | H5 | 0.0° | 0.2° |
C09 | C08 | C07 | H10 | 26.6° | 60.1° |
C09 | C08 | C07 | H11 | 93.7° | 60.0° |
C09 | C08 | H15 | H16 | 118.8° | 120.1° |
C08 | C09 | C10 | H17 | 0.2° | 0.0° |
C07 | N06 | C16 | C17 | 152.9° | 162.2° |
C07 | N06 | C16 | H3 | 27.1° | 17.8° |
C07 | N06 | C05 | H8 | 45.7° | 17.6° |
N06 | C07 | H10 | H11 | 120.4° | 120.0° |
N06 | C07 | C08 | H15 | 26.0° | 60.0° |
N06 | C07 | C08 | H16 | 93.1° | 60.0° |
N06 | C16 | C17 | C18 | 5.6° | 0.4° |
N06 | C16 | C17 | H3 | 180.0° | 179.9° |
N06 | C16 | C17 | H4 | 174.4° | 179.7° |
C16 | N06 | C05 | H8 | 137.0° | 162.5° |
C16 | N06 | C07 | H10 | 3.2° | 30.0° |
C16 | N06 | C07 | H11 | 123.5° | 150.1° |
C18 | C17 | C16 | H4 | 180.0° | 179.9° |
C17 | C18 | H1 | H2 | 117.7° | 119.4° |
C18 | C17 | C16 | H3 | 174.4° | 179.7° |
C09 | C15 | C14 | H5 | 180.0° | 179.7° |
C15 | C09 | C10 | C11 | 0.4° | 0.0° |
C09 | C15 | C14 | C12 | 0.1° | 0.3° |
C09 | C15 | C14 | H6 | 179.9° | 179.8° |
C15 | C09 | C08 | H15 | 159.1° | 29.9° |
C15 | C09 | C08 | H16 | 81.7° | 149.9° |
C15 | C09 | C10 | H17 | 179.6° | 180.0° |
C10 | C09 | C15 | C14 | 0.1° | 0.0° |
C09 | C10 | C11 | H17 | 180.0° | 180.0° |
C09 | C10 | C11 | C12 | 0.4° | 0.2° |
C10 | C09 | C15 | H5 | 179.9° | 179.7° |
C10 | C09 | C08 | H15 | 20.8° | 150.0° |
C10 | C09 | C08 | H16 | 98.4° | 30.0° |
C09 | C10 | C11 | H18 | 179.6° | 180.0° |
C15 | C14 | C12 | H6 | 180.0° | 179.9° |
C15 | C14 | C12 | C11 | 0.0° | 0.6° |
C15 | C14 | C12 | O13 | 179.9° | 180.0° |
C16 | C17 | C18 | H1 | 114.7° | 136.5° |
C16 | C17 | C18 | H2 | 126.8° | 104.2° |
C10 | C11 | C12 | C14 | 0.2° | 0.5° |
C10 | C11 | C12 | H18 | 180.0° | 179.8° |
C10 | C11 | C12 | O13 | 179.8° | 180.0° |
C14 | C12 | C11 | O13 | 180.0° | 179.4° |
C12 | C14 | C15 | H5 | 179.9° | 180.0° |
C14 | C12 | O13 | H14 | 180.0° | 90.0° |
C14 | C12 | C11 | H18 | 179.8° | 179.7° |
C11 | C12 | C14 | H6 | 180.0° | 179.5° |
C11 | C12 | O13 | H14 | 0.0° | 89.4° |
C12 | C11 | C10 | H17 | 179.6° | 179.7° |
O13 | C12 | C14 | H6 | 0.1° | 0.1° |
O13 | C12 | C11 | H18 | 0.2° | 0.3° |
H1 | C18 | C17 | H4 | 65.3° | 43.6° |
H2 | C18 | C17 | H4 | 53.3° | 75.7° |
H3 | C16 | C17 | H4 | 5.6° | 0.2° |
H5 | C15 | C14 | H6 | 0.1° | 0.1° |
H10 | C07 | C08 | H15 | 93.8° | 180.0° |
H10 | C07 | C08 | H16 | 147.0° | 60.0° |
H11 | C07 | C08 | H15 | 145.9° | 60.0° |
H11 | C07 | C08 | H16 | 26.8° | 179.9° |
H17 | C10 | C11 | H18 | 0.4° | 0.0° |