XSO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N11 | C02 | sing | 1.37Å | 1.45Å | |
N03 | C02 | doub | 1.31Å | 1.33Å | |
N03 | C04 | sing | 1.34Å | 1.33Å | |
C02 | N01 | sing | 1.36Å | 1.34Å | |
O10 | C04 | doub | 1.22Å | 1.41Å | |
C04 | C08 | sing | 1.48Å | 1.41Å | |
N01 | C09 | sing | 1.38Å | 1.33Å | |
C08 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
C08 | C05 | sing | 1.45Å | 1.45Å | Aromatic |
C09 | S07 | sing | 1.76Å | 1.72Å | Aromatic |
C05 | C06 | doub | 1.32Å | 1.40Å | Aromatic |
S07 | C06 | sing | 1.75Å | 1.69Å | Aromatic |
C06 | C29 | sing | 1.51Å | 1.50Å | |
C29 | C30 | sing | 1.53Å | 1.50Å | |
C30 | C31 | sing | 1.53Å | 1.51Å | |
C32 | C31 | sing | 1.53Å | 1.53Å | |
C32 | C33 | sing | 1.51Å | 1.52Å | |
C15 | C33 | doub | 1.39Å | 1.37Å | Aromatic |
C15 | N13 | sing | 1.32Å | 1.29Å | Aromatic |
C33 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
O28 | C26 | doub | 1.21Å | 1.26Å | |
N13 | C12 | doub | 1.33Å | 1.30Å | Aromatic |
C16 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
C26 | O27 | sing | 1.34Å | 1.26Å | |
C26 | C20 | sing | 1.51Å | 1.51Å | |
C12 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
C12 | C17 | sing | 1.48Å | 1.52Å | |
C14 | F34 | sing | 1.35Å | 1.37Å | |
N19 | C17 | sing | 1.35Å | 1.45Å | |
N19 | C20 | sing | 1.47Å | 1.44Å | |
C17 | O18 | doub | 1.22Å | 1.19Å | |
C20 | C21 | sing | 1.53Å | 1.51Å | |
C21 | C22 | sing | 1.53Å | 1.53Å | |
O24 | C23 | doub | 1.21Å | 1.27Å | |
C22 | C23 | sing | 1.51Å | 1.52Å | |
C23 | O25 | sing | 1.34Å | 1.26Å | |
C16 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.08Å | 1.08Å | |
C05 | H3 | sing | 1.08Å | 1.08Å | |
C20 | H4 | sing | 1.09Å | 1.10Å | |
C21 | H5 | sing | 1.09Å | 1.10Å | |
C21 | H6 | sing | 1.09Å | 1.10Å | |
C22 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C29 | H9 | sing | 1.09Å | 1.10Å | |
C29 | H10 | sing | 1.09Å | 1.10Å | |
C30 | H11 | sing | 1.09Å | 1.10Å | |
C30 | H12 | sing | 1.09Å | 1.10Å | |
C31 | H13 | sing | 1.09Å | 1.10Å | |
C31 | H14 | sing | 1.09Å | 1.10Å | |
C32 | H15 | sing | 1.09Å | 1.10Å | |
C32 | H16 | sing | 1.09Å | 1.10Å | |
N01 | H17 | sing | 0.97Å | 1.00Å | |
N11 | H18 | sing | 0.97Å | 1.00Å | |
N11 | H19 | sing | 0.97Å | 1.00Å | |
N19 | H20 | sing | 0.97Å | 1.00Å | |
O25 | H21 | sing | 0.97Å | 0.95Å | |
O27 | H22 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N11 | C02 | N03 | 117.2° | 118.9° |
N11 | C02 | N01 | 120.0° | 118.9° |
C02 | N11 | H18 | 120.0° | 120.0° |
C02 | N11 | H19 | 120.0° | 120.0° |
C02 | N03 | C04 | 120.6° | 121.4° |
N03 | C02 | N01 | 122.8° | 122.2° |
N03 | C04 | O10 | 120.3° | 120.5° |
N03 | C04 | C08 | 119.0° | 119.1° |
C02 | N01 | C09 | 119.6° | 120.8° |
C02 | N01 | H17 | 120.2° | 119.6° |
O10 | C04 | C08 | 120.7° | 120.5° |
C04 | C08 | C09 | 118.4° | 117.5° |
C04 | C08 | C05 | 127.4° | 130.3° |
N01 | C09 | C08 | 119.6° | 119.0° |
N01 | C09 | S07 | 134.4° | 131.2° |
C09 | N01 | H17 | 120.2° | 119.6° |
C09 | C08 | C05 | 114.3° | 112.3° |
C08 | C09 | S07 | 106.0° | 109.8° |
C08 | C05 | C06 | 113.6° | 114.7° |
C08 | C05 | H3 | 123.2° | 122.6° |
C09 | S07 | C06 | 99.0° | 92.1° |
C05 | C06 | S07 | 107.1° | 111.1° |
C05 | C06 | C29 | 128.7° | 124.5° |
C06 | C05 | H3 | 123.2° | 122.6° |
S07 | C06 | C29 | 124.2° | 124.5° |
C06 | C29 | C30 | 105.7° | 109.5° |
C06 | C29 | H9 | 110.4° | 109.5° |
C06 | C29 | H10 | 110.4° | 109.5° |
C29 | C30 | C31 | 105.5° | 109.5° |
C30 | C29 | H9 | 110.4° | 109.5° |
C30 | C29 | H10 | 110.4° | 109.4° |
C29 | C30 | H11 | 110.5° | 109.5° |
C29 | C30 | H12 | 110.4° | 109.5° |
C30 | C31 | C32 | 114.3° | 109.5° |
C31 | C30 | H11 | 110.4° | 109.4° |
C31 | C30 | H12 | 110.5° | 109.5° |
C30 | C31 | H13 | 108.2° | 109.4° |
C30 | C31 | H14 | 108.2° | 109.5° |
C31 | C32 | C33 | 102.9° | 109.5° |
C32 | C31 | H13 | 108.2° | 109.5° |
C32 | C31 | H14 | 108.2° | 109.5° |
C31 | C32 | H15 | 111.1° | 109.5° |
C31 | C32 | H16 | 111.1° | 109.5° |
C32 | C33 | C15 | 110.5° | 120.3° |
C32 | C33 | C16 | 126.9° | 120.4° |
C33 | C32 | H15 | 111.1° | 109.5° |
C33 | C32 | H16 | 111.1° | 109.4° |
C33 | C15 | N13 | 122.5° | 121.0° |
C15 | C33 | C16 | 122.6° | 119.4° |
C33 | C15 | H2 | 118.7° | 119.6° |
C15 | N13 | C12 | 118.8° | 121.7° |
N13 | C15 | H2 | 118.7° | 119.5° |
C33 | C16 | C14 | 113.1° | 118.5° |
C33 | C16 | H1 | 123.5° | 120.7° |
O28 | C26 | O27 | 121.3° | 119.9° |
O28 | C26 | C20 | 119.4° | 120.0° |
N13 | C12 | C14 | 122.7° | 120.5° |
N13 | C12 | C17 | 109.9° | 119.7° |
C16 | C14 | C12 | 120.3° | 119.0° |
C16 | C14 | F34 | 120.9° | 120.5° |
C14 | C16 | H1 | 123.5° | 120.7° |
O27 | C26 | C20 | 119.2° | 120.1° |
C26 | O27 | H22 | 109.5° | 117.0° |
C26 | C20 | N19 | 105.8° | 109.5° |
C26 | C20 | C21 | 106.1° | 109.5° |
C26 | C20 | H4 | 111.2° | 109.5° |
C14 | C12 | C17 | 127.4° | 119.8° |
C12 | C14 | F34 | 118.8° | 120.5° |
C12 | C17 | N19 | 112.3° | 120.0° |
C12 | C17 | O18 | 123.2° | 119.9° |
C17 | N19 | C20 | 125.1° | 120.0° |
N19 | C17 | O18 | 124.4° | 120.1° |
C17 | N19 | H20 | 117.4° | 120.1° |
N19 | C20 | C21 | 110.0° | 109.5° |
N19 | C20 | H4 | 112.3° | 109.5° |
C20 | N19 | H20 | 117.5° | 120.0° |
C20 | C21 | C22 | 112.5° | 109.5° |
C21 | C20 | H4 | 111.2° | 109.4° |
C20 | C21 | H5 | 108.7° | 109.4° |
C20 | C21 | H6 | 108.7° | 109.4° |
C21 | C22 | C23 | 108.1° | 109.5° |
C22 | C21 | H5 | 108.7° | 109.5° |
C22 | C21 | H6 | 108.7° | 109.5° |
C21 | C22 | H7 | 109.8° | 109.5° |
C21 | C22 | H8 | 109.8° | 109.4° |
O24 | C23 | C22 | 119.6° | 120.0° |
O24 | C23 | O25 | 120.8° | 120.0° |
C22 | C23 | O25 | 119.6° | 120.0° |
C23 | C22 | H7 | 109.8° | 109.5° |
C23 | C22 | H8 | 109.8° | 109.5° |
C23 | O25 | H21 | 109.5° | 117.0° |
H5 | C21 | H6 | 109.5° | 109.5° |
H7 | C22 | H8 | 109.5° | 109.4° |
H9 | C29 | H10 | 109.5° | 109.5° |
H11 | C30 | H12 | 109.5° | 109.4° |
H13 | C31 | H14 | 109.5° | 109.5° |
H15 | C32 | H16 | 109.5° | 109.4° |
H18 | N11 | H19 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N11 | C02 | N03 | N01 | 179.8° | 179.7° |
N11 | C02 | N03 | C04 | 179.3° | 179.8° |
N11 | C02 | N01 | C09 | 179.5° | 179.8° |
N11 | C02 | N01 | H17 | 0.5° | 0.3° |
C02 | N11 | H18 | H19 | 180.0° | 179.9° |
C02 | N03 | C04 | O10 | 179.3° | 180.0° |
C02 | N03 | C04 | C08 | 0.2° | 0.1° |
N03 | C02 | N01 | C09 | 0.3° | 0.0° |
N03 | C02 | N01 | H17 | 179.7° | 180.0° |
N03 | C02 | N11 | H18 | 0.0° | 179.7° |
N03 | C02 | N11 | H19 | 180.0° | 0.2° |
C04 | N03 | C02 | N01 | 0.6° | 0.1° |
N03 | C04 | O10 | C08 | 179.5° | 179.9° |
N03 | C04 | C08 | C09 | 0.3° | 0.1° |
N03 | C04 | C08 | C05 | 179.1° | 180.0° |
C02 | N01 | C09 | H17 | 180.0° | 180.0° |
C02 | N01 | C09 | C08 | 0.2° | 0.0° |
C02 | N01 | C09 | S07 | 179.7° | 180.0° |
N01 | C02 | N11 | H18 | 179.9° | 0.1° |
N01 | C02 | N11 | H19 | 0.1° | 179.9° |
O10 | C04 | C08 | C09 | 179.8° | 180.0° |
O10 | C04 | C08 | C05 | 1.5° | 0.1° |
C04 | C08 | C09 | N01 | 0.5° | 0.1° |
C04 | C08 | C09 | C05 | 178.9° | 180.0° |
C04 | C08 | C09 | S07 | 179.4° | 179.9° |
C04 | C08 | C05 | C06 | 179.1° | 179.9° |
C04 | C08 | C05 | H3 | 0.9° | 0.0° |
N01 | C09 | C08 | S07 | 179.9° | 180.0° |
N01 | C09 | C08 | C05 | 179.4° | 180.0° |
N01 | C09 | S07 | C06 | 179.4° | 180.0° |
C09 | C08 | C05 | C06 | 0.3° | 0.0° |
C08 | C09 | S07 | C06 | 0.5° | 0.0° |
C09 | C08 | C05 | H3 | 179.7° | 180.0° |
C08 | C09 | N01 | H17 | 179.8° | 180.0° |
C05 | C08 | C09 | S07 | 0.5° | 0.0° |
C08 | C05 | C06 | H3 | 180.0° | 179.9° |
C08 | C05 | C06 | S07 | 0.1° | 0.0° |
C08 | C05 | C06 | C29 | 179.1° | 180.0° |
C09 | S07 | C06 | C05 | 0.4° | 0.0° |
C09 | S07 | C06 | C29 | 179.4° | 180.0° |
S07 | C09 | N01 | H17 | 0.3° | 0.0° |
C05 | C06 | S07 | C29 | 179.0° | 180.0° |
C05 | C06 | C29 | C30 | 129.9° | 90.0° |
C05 | C06 | C29 | H9 | 10.4° | 150.0° |
C05 | C06 | C29 | H10 | 110.7° | 29.9° |
S07 | C06 | C29 | C30 | 51.4° | 90.0° |
S07 | C06 | C05 | H3 | 179.9° | 179.9° |
S07 | C06 | C29 | H9 | 170.8° | 30.0° |
S07 | C06 | C29 | H10 | 68.0° | 150.1° |
C06 | C29 | C30 | H9 | 119.4° | 120.0° |
C06 | C29 | C30 | H10 | 119.4° | 120.0° |
C06 | C29 | C30 | C31 | 103.0° | 180.0° |
C29 | C06 | C05 | H3 | 0.9° | 0.0° |
C06 | C29 | H9 | H10 | 121.8° | 120.0° |
C06 | C29 | C30 | H11 | 137.6° | 60.0° |
C06 | C29 | C30 | H12 | 16.4° | 60.0° |
C29 | C30 | C31 | H11 | 119.4° | 120.0° |
C29 | C30 | C31 | H12 | 119.4° | 120.0° |
C29 | C30 | C31 | C32 | 77.4° | 180.0° |
C30 | C29 | H9 | H10 | 121.7° | 120.0° |
C29 | C30 | H11 | H12 | 121.8° | 120.0° |
C29 | C30 | C31 | H13 | 43.3° | 60.0° |
C29 | C30 | C31 | H14 | 161.9° | 60.0° |
C30 | C31 | C32 | H13 | 120.7° | 120.0° |
C30 | C31 | C32 | H14 | 120.7° | 120.0° |
C30 | C31 | C32 | C33 | 98.9° | 180.0° |
C31 | C30 | C29 | H9 | 16.4° | 60.0° |
C31 | C30 | C29 | H10 | 137.6° | 60.0° |
C31 | C30 | H11 | H12 | 121.8° | 120.0° |
C30 | C31 | H13 | H14 | 117.8° | 120.0° |
C30 | C31 | C32 | H15 | 20.0° | 60.0° |
C30 | C31 | C32 | H16 | 142.1° | 60.0° |
C31 | C32 | C33 | H15 | 118.9° | 120.1° |
C31 | C32 | C33 | H16 | 118.9° | 120.0° |
C31 | C32 | C33 | C15 | 46.3° | 90.0° |
C31 | C32 | C33 | C16 | 131.1° | 90.7° |
C32 | C31 | C30 | H11 | 163.2° | 60.0° |
C32 | C31 | C30 | H12 | 42.0° | 60.0° |
C32 | C31 | H13 | H14 | 117.8° | 120.0° |
C31 | C32 | H15 | H16 | 123.0° | 120.0° |
C32 | C33 | C15 | C16 | 177.5° | 179.3° |
C32 | C33 | C15 | N13 | 179.2° | 180.0° |
C32 | C33 | C16 | C14 | 179.1° | 179.8° |
C32 | C33 | C16 | H1 | 0.9° | 0.2° |
C32 | C33 | C15 | H2 | 0.8° | 0.7° |
C33 | C32 | C31 | H13 | 140.4° | 60.0° |
C33 | C32 | C31 | H14 | 21.8° | 60.0° |
C33 | C32 | H15 | H16 | 123.1° | 120.0° |
C33 | C15 | N13 | H2 | 180.0° | 179.3° |
C33 | C15 | N13 | C12 | 0.5° | 0.5° |
C15 | C33 | C16 | C14 | 2.0° | 0.5° |
C15 | C33 | C16 | H1 | 178.0° | 179.5° |
C15 | C33 | C32 | H15 | 72.6° | 30.1° |
C15 | C33 | C32 | H16 | 165.2° | 150.0° |
N13 | C15 | C33 | C16 | 1.7° | 0.7° |
C15 | N13 | C12 | C14 | 0.3° | 0.0° |
C15 | N13 | C12 | C17 | 178.6° | 179.8° |
C33 | C16 | C14 | H1 | 180.0° | 180.0° |
C33 | C16 | C14 | C12 | 1.3° | 0.0° |
C33 | C16 | C14 | F34 | 178.8° | 180.0° |
C16 | C33 | C15 | H2 | 178.3° | 180.0° |
C16 | C33 | C32 | H15 | 110.0° | 149.2° |
C16 | C33 | C32 | H16 | 12.1° | 29.3° |
O28 | C26 | O27 | C20 | 179.6° | 180.0° |
O28 | C26 | C20 | N19 | 45.6° | 0.0° |
O28 | C26 | C20 | C21 | 71.2° | 120.0° |
O28 | C26 | C20 | H4 | 167.8° | 120.0° |
O28 | C26 | O27 | H22 | 0.0° | 0.0° |
N13 | C12 | C14 | C16 | 0.2° | 0.2° |
N13 | C12 | C14 | C17 | 178.7° | 179.8° |
N13 | C12 | C14 | F34 | 179.9° | 179.8° |
N13 | C12 | C17 | N19 | 11.5° | 0.1° |
N13 | C12 | C17 | O18 | 165.9° | 179.7° |
C12 | N13 | C15 | H2 | 179.6° | 179.8° |
C16 | C14 | C12 | F34 | 179.9° | 180.0° |
C16 | C14 | C12 | C17 | 178.9° | 180.0° |
O27 | C26 | C20 | N19 | 134.7° | 180.0° |
O27 | C26 | C20 | C21 | 108.5° | 60.0° |
O27 | C26 | C20 | H4 | 12.5° | 60.0° |
C26 | C20 | N19 | C17 | 108.8° | 85.0° |
C26 | C20 | N19 | C21 | 114.2° | 120.0° |
C26 | C20 | N19 | H4 | 121.4° | 120.0° |
C26 | C20 | C21 | H4 | 121.0° | 120.0° |
C26 | C20 | C21 | C22 | 172.2° | 175.0° |
C26 | C20 | C21 | H5 | 67.4° | 65.0° |
C26 | C20 | C21 | H6 | 51.7° | 55.0° |
C26 | C20 | N19 | H20 | 71.2° | 95.0° |
C20 | C26 | O27 | H22 | 179.6° | 180.0° |
C14 | C12 | C17 | N19 | 169.6° | 179.7° |
C14 | C12 | C17 | O18 | 12.9° | 0.1° |
C12 | C14 | C16 | H1 | 178.7° | 180.0° |
C17 | C12 | C14 | F34 | 1.2° | 0.0° |
C12 | C17 | N19 | O18 | 177.4° | 179.6° |
C12 | C17 | N19 | C20 | 178.6° | 179.7° |
C12 | C17 | N19 | H20 | 1.4° | 0.3° |
F34 | C14 | C16 | H1 | 1.2° | 0.1° |
C17 | N19 | C20 | H20 | 180.0° | 180.0° |
C17 | N19 | C20 | C21 | 137.0° | 155.0° |
C17 | N19 | C20 | H4 | 12.7° | 35.0° |
C20 | N19 | C17 | O18 | 1.2° | 0.0° |
N19 | C20 | C21 | H4 | 125.0° | 120.0° |
N19 | C20 | C21 | C22 | 73.9° | 65.0° |
N19 | C20 | C21 | H5 | 46.6° | 55.1° |
N19 | C20 | C21 | H6 | 165.7° | 175.0° |
O18 | C17 | N19 | H20 | 178.8° | 180.0° |
C20 | C21 | C22 | H5 | 120.5° | 120.0° |
C20 | C21 | C22 | H6 | 120.5° | 120.0° |
C20 | C21 | C22 | C23 | 165.9° | 180.0° |
C20 | C21 | H5 | H6 | 118.6° | 119.9° |
C20 | C21 | C22 | H7 | 74.3° | 60.0° |
C20 | C21 | C22 | H8 | 46.1° | 60.0° |
C21 | C20 | N19 | H20 | 43.0° | 25.0° |
C21 | C22 | C23 | O24 | 28.6° | 0.0° |
C21 | C22 | C23 | H7 | 119.8° | 120.0° |
C21 | C22 | C23 | H8 | 119.8° | 120.0° |
C21 | C22 | C23 | O25 | 149.7° | 180.0° |
C22 | C21 | C20 | H4 | 51.2° | 55.0° |
C22 | C21 | H5 | H6 | 118.6° | 120.0° |
C21 | C22 | H7 | H8 | 120.6° | 119.9° |
O24 | C23 | C22 | O25 | 178.3° | 180.0° |
O24 | C23 | C22 | H7 | 91.2° | 120.0° |
O24 | C23 | C22 | H8 | 148.3° | 120.0° |
O24 | C23 | O25 | H21 | 0.0° | 0.0° |
C23 | C22 | C21 | H5 | 45.5° | 60.0° |
C23 | C22 | C21 | H6 | 73.6° | 60.0° |
C23 | C22 | H7 | H8 | 120.6° | 120.1° |
C22 | C23 | O25 | H21 | 178.3° | 180.0° |
O25 | C23 | C22 | H7 | 90.5° | 60.0° |
O25 | C23 | C22 | H8 | 30.0° | 60.0° |
H4 | C20 | C21 | H5 | 171.6° | 175.0° |
H4 | C20 | C21 | H6 | 69.3° | 65.0° |
H4 | C20 | N19 | H20 | 167.4° | 145.0° |
H5 | C21 | C22 | H7 | 165.3° | 180.0° |
H5 | C21 | C22 | H8 | 74.3° | 60.0° |
H6 | C21 | C22 | H7 | 46.2° | 60.0° |
H6 | C21 | C22 | H8 | 166.6° | 180.0° |
H9 | C29 | C30 | H11 | 103.0° | 180.0° |
H9 | C29 | C30 | H12 | 135.8° | 60.1° |
H10 | C29 | C30 | H11 | 18.2° | 60.0° |
H10 | C29 | C30 | H12 | 103.1° | 179.9° |
H11 | C30 | C31 | H13 | 76.1° | 179.9° |
H11 | C30 | C31 | H14 | 42.5° | 60.1° |
H12 | C30 | C31 | H13 | 162.7° | 60.0° |
H12 | C30 | C31 | H14 | 78.7° | NaN° |
H13 | C31 | C32 | H15 | 100.7° | 179.9° |
H13 | C31 | C32 | H16 | 21.4° | 60.0° |
H14 | C31 | C32 | H15 | 140.7° | 60.1° |
H14 | C31 | C32 | H16 | 97.2° | 180.0° |