MXW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL18 | C17 | sing | 1.74Å | 1.76Å | |
C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | N19 | sing | 1.32Å | 1.30Å | Aromatic |
C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
N19 | N20 | doub | 1.28Å | 1.32Å | Aromatic |
C15 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
N20 | C14 | sing | 1.32Å | 1.30Å | Aromatic |
C14 | N13 | sing | 1.39Å | 1.42Å | |
N13 | C21 | sing | 1.47Å | 1.49Å | |
N13 | C12 | sing | 1.47Å | 1.50Å | |
C21 | C22 | sing | 1.53Å | 1.52Å | |
C12 | C11 | sing | 1.53Å | 1.52Å | |
C22 | N10 | sing | 1.47Å | 1.41Å | |
C11 | N10 | sing | 1.47Å | 1.40Å | |
N10 | C09 | sing | 1.35Å | 1.43Å | |
C09 | C08 | sing | 1.51Å | 1.51Å | |
C09 | O23 | doub | 1.21Å | 1.18Å | |
C08 | C07 | sing | 1.51Å | 1.51Å | |
C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
C07 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
C04 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
C04 | N03 | sing | 1.40Å | 1.44Å | |
O01 | S02 | doub | 1.42Å | 1.46Å | |
N03 | S02 | sing | 1.66Å | 1.69Å | |
S02 | C26 | sing | 1.81Å | 1.81Å | |
S02 | O27 | doub | 1.42Å | 1.47Å | |
C15 | H1 | sing | 1.08Å | 1.08Å | |
C21 | H2 | sing | 1.09Å | 1.10Å | |
C21 | H3 | sing | 1.09Å | 1.10Å | |
C22 | H4 | sing | 1.09Å | 1.10Å | |
C22 | H5 | sing | 1.09Å | 1.10Å | |
C24 | H6 | sing | 1.08Å | 1.08Å | |
C26 | H7 | sing | 1.09Å | 1.10Å | |
C26 | H8 | sing | 1.09Å | 1.10Å | |
C26 | H9 | sing | 1.09Å | 1.10Å | |
C05 | H10 | sing | 1.08Å | 1.08Å | |
C06 | H11 | sing | 1.08Å | 1.08Å | |
C08 | H12 | sing | 1.09Å | 1.10Å | |
C08 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C11 | H15 | sing | 1.09Å | 1.10Å | |
C12 | H16 | sing | 1.09Å | 1.10Å | |
C12 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.08Å | 1.08Å | |
C25 | H19 | sing | 1.08Å | 1.08Å | |
N03 | H20 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL18 | C17 | C16 | 119.7° | 120.1° |
CL18 | C17 | N19 | 117.0° | 120.0° |
C16 | C17 | N19 | 123.3° | 120.0° |
C17 | C16 | C15 | 116.2° | 118.0° |
C17 | C16 | H18 | 121.8° | 121.0° |
C17 | N19 | N20 | 120.3° | 122.2° |
C16 | C15 | C14 | 116.3° | 117.9° |
C16 | C15 | H1 | 121.9° | 121.0° |
C15 | C16 | H18 | 121.9° | 121.0° |
N19 | N20 | C14 | 121.0° | 122.1° |
C15 | C14 | N20 | 122.8° | 119.7° |
C15 | C14 | N13 | 120.0° | 120.1° |
C14 | C15 | H1 | 121.8° | 121.0° |
N20 | C14 | N13 | 117.2° | 120.2° |
C14 | N13 | C21 | 122.1° | 111.0° |
C14 | N13 | C12 | 121.5° | 111.0° |
C21 | N13 | C12 | 115.8° | 111.3° |
N13 | C21 | C22 | 109.0° | 109.3° |
N13 | C21 | H2 | 109.6° | 109.5° |
N13 | C21 | H3 | 109.6° | 109.5° |
N13 | C12 | C11 | 113.1° | 109.3° |
N13 | C12 | H16 | 108.6° | 109.5° |
N13 | C12 | H17 | 108.6° | 109.5° |
C21 | C22 | N10 | 111.1° | 108.5° |
C22 | C21 | H2 | 109.6° | 109.5° |
C22 | C21 | H3 | 109.6° | 109.5° |
C21 | C22 | H4 | 109.1° | 109.7° |
C21 | C22 | H5 | 109.1° | 109.6° |
C12 | C11 | N10 | 109.3° | 108.6° |
C12 | C11 | H14 | 109.5° | 109.6° |
C12 | C11 | H15 | 109.5° | 109.8° |
C11 | C12 | H16 | 108.5° | 109.5° |
C11 | C12 | H17 | 108.6° | 109.5° |
C22 | N10 | C11 | 115.2° | 118.2° |
C22 | N10 | C09 | 121.5° | 120.9° |
N10 | C22 | H4 | 109.1° | 109.6° |
N10 | C22 | H5 | 109.1° | 109.6° |
C11 | N10 | C09 | 123.4° | 120.9° |
N10 | C11 | H14 | 109.5° | 109.6° |
N10 | C11 | H15 | 109.5° | 109.6° |
N10 | C09 | C08 | 116.5° | 120.0° |
N10 | C09 | O23 | 120.6° | 120.0° |
C08 | C09 | O23 | 122.9° | 120.0° |
C09 | C08 | C07 | 112.4° | 109.5° |
C09 | C08 | H12 | 108.7° | 109.5° |
C09 | C08 | H13 | 108.7° | 109.5° |
C08 | C07 | C06 | 121.1° | 119.9° |
C08 | C07 | C24 | 116.7° | 119.9° |
C07 | C08 | H12 | 108.7° | 109.5° |
C07 | C08 | H13 | 108.7° | 109.5° |
C07 | C06 | C05 | 118.9° | 120.1° |
C06 | C07 | C24 | 122.2° | 120.2° |
C07 | C06 | H11 | 120.6° | 119.9° |
C06 | C05 | C04 | 118.3° | 119.9° |
C06 | C05 | H10 | 120.9° | 120.0° |
C05 | C06 | H11 | 120.5° | 120.0° |
C07 | C24 | C25 | 119.1° | 120.0° |
C07 | C24 | H6 | 120.5° | 120.0° |
C05 | C04 | C25 | 122.0° | 119.8° |
C05 | C04 | N03 | 123.0° | 120.1° |
C04 | C05 | H10 | 120.8° | 120.0° |
C24 | C25 | C04 | 119.5° | 120.0° |
C25 | C24 | H6 | 120.4° | 120.0° |
C24 | C25 | H19 | 120.3° | 120.1° |
C25 | C04 | N03 | 115.0° | 120.1° |
C04 | C25 | H19 | 120.2° | 120.0° |
C04 | N03 | S02 | 122.5° | 120.0° |
C04 | N03 | H20 | 106.2° | 120.0° |
O01 | S02 | N03 | 114.3° | 104.3° |
O01 | S02 | C26 | 113.2° | 110.6° |
O01 | S02 | O27 | 103.4° | 121.0° |
N03 | S02 | C26 | 105.7° | 104.4° |
N03 | S02 | O27 | 108.7° | 104.3° |
S02 | N03 | H20 | 106.1° | 120.0° |
C26 | S02 | O27 | 111.6° | 110.5° |
S02 | C26 | H7 | 109.5° | 109.5° |
S02 | C26 | H8 | 109.5° | 109.5° |
S02 | C26 | H9 | 109.4° | 109.5° |
H2 | C21 | H3 | 109.5° | 109.5° |
H4 | C22 | H5 | 109.5° | 109.9° |
H7 | C26 | H8 | 109.4° | 109.5° |
H7 | C26 | H9 | 109.4° | 109.4° |
H8 | C26 | H9 | 109.5° | 109.4° |
H12 | C08 | H13 | 109.4° | 109.5° |
H14 | C11 | H15 | 109.5° | 109.6° |
H16 | C12 | H17 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL18 | C17 | C16 | N19 | 179.4° | 179.5° |
CL18 | C17 | C16 | C15 | 178.8° | 180.0° |
CL18 | C17 | N19 | N20 | 179.1° | 179.7° |
CL18 | C17 | C16 | H18 | 1.2° | 0.0° |
C17 | C16 | C15 | H18 | 180.0° | 180.0° |
C16 | C17 | N19 | N20 | 0.3° | 0.8° |
C17 | C16 | C15 | C14 | 1.1° | 0.0° |
C17 | C16 | C15 | H1 | 178.9° | 179.7° |
N19 | C17 | C16 | C15 | 0.6° | 0.5° |
C17 | N19 | N20 | C14 | 0.4° | 0.7° |
N19 | C17 | C16 | H18 | 179.4° | 179.5° |
C16 | C15 | C14 | H1 | 180.0° | 179.8° |
C16 | C15 | C14 | N20 | 1.3° | 0.2° |
C16 | C15 | C14 | N13 | 179.4° | 179.7° |
N19 | N20 | C14 | C15 | 1.0° | 0.1° |
N19 | N20 | C14 | N13 | 179.1° | 180.0° |
C15 | C14 | N20 | N13 | 178.2° | 179.9° |
C15 | C14 | N13 | C21 | 19.5° | 180.0° |
C15 | C14 | N13 | C12 | 170.1° | 55.8° |
C14 | C15 | C16 | H18 | 178.9° | 180.0° |
N20 | C14 | N13 | C21 | 162.3° | 0.1° |
N20 | C14 | N13 | C12 | 8.2° | 124.4° |
N20 | C14 | C15 | H1 | 178.7° | 179.9° |
C14 | N13 | C21 | C12 | 170.9° | 124.1° |
C14 | N13 | C21 | C22 | 144.5° | 172.8° |
C14 | N13 | C12 | C11 | 146.2° | 172.8° |
N13 | C14 | C15 | H1 | 0.6° | 0.1° |
C14 | N13 | C21 | H2 | 24.6° | 67.3° |
C14 | N13 | C21 | H3 | 95.5° | 52.8° |
C14 | N13 | C12 | H16 | 93.2° | 52.8° |
C14 | N13 | C12 | H17 | 25.7° | 67.3° |
N13 | C21 | C22 | H2 | 119.9° | 119.9° |
N13 | C21 | C22 | H3 | 119.9° | 120.0° |
C21 | N13 | C12 | C11 | 42.7° | 63.1° |
N13 | C21 | C22 | N10 | 53.0° | 53.8° |
N13 | C21 | H2 | H3 | 120.2° | 120.1° |
N13 | C21 | C22 | H4 | 67.2° | 65.8° |
N13 | C21 | C22 | H5 | 173.3° | 173.5° |
C21 | N13 | C12 | H16 | 77.8° | 176.9° |
C21 | N13 | C12 | H17 | 163.3° | 56.8° |
C12 | N13 | C21 | C22 | 44.6° | 63.1° |
N13 | C12 | C11 | H16 | 120.5° | 120.0° |
N13 | C12 | C11 | H17 | 120.5° | 120.0° |
N13 | C12 | C11 | N10 | 46.6° | 53.8° |
C12 | N13 | C21 | H2 | 164.5° | 56.8° |
C12 | N13 | C21 | H3 | 75.4° | 176.9° |
N13 | C12 | C11 | H14 | 166.6° | 173.5° |
N13 | C12 | C11 | H15 | 73.3° | 66.0° |
N13 | C12 | H16 | H17 | 118.4° | 120.1° |
C21 | C22 | N10 | H4 | 120.2° | 119.7° |
C21 | C22 | N10 | H5 | 120.3° | 119.6° |
C21 | C22 | N10 | C11 | 64.3° | 51.2° |
C21 | C22 | N10 | C09 | 115.7° | 128.8° |
C22 | C21 | H2 | H3 | 120.2° | 120.1° |
C21 | C22 | H4 | H5 | 119.3° | 120.5° |
C12 | C11 | N10 | C22 | 59.3° | 51.2° |
C12 | C11 | N10 | H14 | 120.0° | 119.7° |
C12 | C11 | N10 | H15 | 120.0° | 120.0° |
C12 | C11 | N10 | C09 | 120.7° | 128.8° |
C12 | C11 | H14 | H15 | 120.1° | 120.6° |
C11 | C12 | H16 | H17 | 118.3° | 120.0° |
C22 | N10 | C11 | C09 | 180.0° | 180.0° |
C22 | N10 | C09 | C08 | 0.0° | 179.9° |
C22 | N10 | C09 | O23 | 179.2° | 0.0° |
N10 | C22 | C21 | H2 | 172.9° | 66.1° |
N10 | C22 | C21 | H3 | 66.9° | 173.8° |
N10 | C22 | H4 | H5 | 119.3° | 120.5° |
C22 | N10 | C11 | H14 | 179.3° | 170.9° |
C22 | N10 | C11 | H15 | 60.7° | 68.7° |
C11 | N10 | C09 | C08 | 180.0° | 0.1° |
C11 | N10 | C09 | O23 | 0.7° | 180.0° |
C11 | N10 | C22 | H4 | 55.9° | 68.5° |
C11 | N10 | C22 | H5 | 175.4° | 170.9° |
N10 | C11 | H14 | H15 | 120.0° | 120.4° |
N10 | C11 | C12 | H16 | 73.9° | 173.9° |
N10 | C11 | C12 | H17 | 167.2° | 66.1° |
N10 | C09 | C08 | O23 | 179.2° | 180.0° |
N10 | C09 | C08 | C07 | 146.5° | 180.0° |
C09 | N10 | C22 | H4 | 124.0° | 111.5° |
C09 | N10 | C22 | H5 | 4.5° | 9.1° |
N10 | C09 | C08 | H12 | 26.0° | 59.9° |
N10 | C09 | C08 | H13 | 93.1° | 60.0° |
C09 | N10 | C11 | H14 | 0.7° | 9.1° |
C09 | N10 | C11 | H15 | 119.3° | 111.3° |
C09 | C08 | C07 | H12 | 120.4° | 120.0° |
C09 | C08 | C07 | H13 | 120.5° | 120.0° |
C09 | C08 | C07 | C06 | 69.6° | 89.9° |
C09 | C08 | C07 | C24 | 111.2° | 90.0° |
C09 | C08 | H12 | H13 | 118.7° | 120.0° |
O23 | C09 | C08 | C07 | 32.8° | 0.0° |
O23 | C09 | C08 | H12 | 153.2° | 120.0° |
O23 | C09 | C08 | H13 | 87.7° | 120.0° |
C08 | C07 | C06 | C24 | 179.2° | 180.0° |
C08 | C07 | C06 | C05 | 179.4° | 179.4° |
C08 | C07 | C24 | C25 | 179.4° | 179.9° |
C08 | C07 | C24 | H6 | 0.6° | 0.3° |
C08 | C07 | C06 | H11 | 0.6° | 0.1° |
C07 | C08 | H12 | H13 | 118.6° | 120.0° |
C07 | C06 | C05 | H11 | 180.0° | 179.5° |
C07 | C06 | C05 | C04 | 0.0° | 0.8° |
C06 | C07 | C24 | C25 | 0.2° | 0.0° |
C06 | C07 | C24 | H6 | 179.9° | 179.8° |
C07 | C06 | C05 | H10 | 180.0° | 179.8° |
C06 | C07 | C08 | H12 | 50.9° | 150.0° |
C06 | C07 | C08 | H13 | 170.0° | 30.0° |
C05 | C06 | C07 | C24 | 0.2° | 0.5° |
C06 | C05 | C04 | H10 | 180.0° | 179.5° |
C06 | C05 | C04 | C25 | 0.2° | 0.6° |
C06 | C05 | C04 | N03 | 178.4° | 179.5° |
C07 | C24 | C25 | H6 | 180.0° | 179.8° |
C07 | C24 | C25 | C04 | 0.1° | 0.2° |
C24 | C07 | C06 | H11 | 179.8° | 180.0° |
C24 | C07 | C08 | H12 | 128.4° | 30.0° |
C24 | C07 | C08 | H13 | 9.3° | 150.0° |
C07 | C24 | C25 | H19 | 179.9° | 179.7° |
C05 | C04 | C25 | C24 | 0.3° | 0.1° |
C05 | C04 | C25 | N03 | 178.3° | 179.9° |
C05 | C04 | N03 | S02 | 19.2° | 75.4° |
C04 | C05 | C06 | H11 | 179.9° | 179.7° |
C05 | C04 | C25 | H19 | 179.7° | 180.0° |
C05 | C04 | N03 | H20 | 102.6° | 104.6° |
C24 | C25 | C04 | H19 | 180.0° | 180.0° |
C24 | C25 | C04 | N03 | 178.6° | 180.0° |
C25 | C04 | N03 | S02 | 162.6° | 104.5° |
C04 | C25 | C24 | H6 | 179.9° | 180.0° |
C25 | C04 | C05 | H10 | 179.8° | 180.0° |
C25 | C04 | N03 | H20 | 75.6° | 75.5° |
C04 | N03 | S02 | O01 | 54.8° | 179.7° |
C04 | N03 | S02 | H20 | 121.8° | 180.0° |
C04 | N03 | S02 | C26 | 70.4° | 63.6° |
C04 | N03 | S02 | O27 | 169.6° | 52.4° |
N03 | C04 | C05 | H10 | 1.6° | 0.1° |
N03 | C04 | C25 | H19 | 1.4° | 0.1° |
O01 | S02 | N03 | C26 | 125.2° | 116.1° |
O01 | S02 | N03 | O27 | 114.8° | 127.9° |
O01 | S02 | C26 | O27 | 116.1° | 136.8° |
O01 | S02 | C26 | H7 | 180.0° | 172.5° |
O01 | S02 | C26 | H8 | 60.0° | 67.4° |
O01 | S02 | C26 | H9 | 60.0° | 52.5° |
O01 | S02 | N03 | H20 | 67.1° | 0.3° |
N03 | S02 | C26 | O27 | 118.0° | 111.6° |
N03 | S02 | C26 | H7 | 54.1° | 60.9° |
N03 | S02 | C26 | H8 | 65.9° | 179.1° |
N03 | S02 | C26 | H9 | 174.1° | 59.1° |
S02 | C26 | H7 | H8 | 120.0° | 120.1° |
S02 | C26 | H7 | H9 | 120.0° | 120.0° |
S02 | C26 | H8 | H9 | 120.0° | 120.0° |
C26 | S02 | N03 | H20 | 167.8° | 116.4° |
O27 | S02 | C26 | H7 | 63.9° | 50.8° |
O27 | S02 | C26 | H8 | 176.1° | 69.3° |
O27 | S02 | C26 | H9 | 56.1° | 170.7° |
O27 | S02 | N03 | H20 | 47.8° | 127.6° |
H1 | C15 | C16 | H18 | 1.1° | 0.3° |
H2 | C21 | C22 | H4 | 52.7° | 174.2° |
H2 | C21 | C22 | H5 | 66.8° | 53.6° |
H3 | C21 | C22 | H4 | 172.8° | 54.1° |
H3 | C21 | C22 | H5 | 53.3° | 66.5° |
H6 | C24 | C25 | H19 | 0.1° | 0.0° |
H7 | C26 | H8 | H9 | 120.0° | 119.9° |
H10 | C05 | C06 | H11 | 0.0° | 0.2° |
H14 | C11 | C12 | H16 | 46.1° | 66.5° |
H14 | C11 | C12 | H17 | 72.9° | 53.6° |
H15 | C11 | C12 | H16 | 166.1° | 54.0° |
H15 | C11 | C12 | H17 | 47.2° | 174.0° |