MXO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N26 | C25 | trip | 1.14Å | 1.14Å | |
C25 | C24 | sing | 1.43Å | 1.45Å | |
C24 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
C24 | N27 | sing | 1.33Å | 1.35Å | Aromatic |
C23 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
N27 | N28 | doub | 1.28Å | 1.25Å | Aromatic |
C22 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
N28 | C21 | sing | 1.33Å | 1.37Å | Aromatic |
C21 | N20 | sing | 1.39Å | 1.39Å | |
N20 | C19 | sing | 1.47Å | 1.44Å | |
N20 | C17 | sing | 1.47Å | 1.48Å | |
C19 | C18 | sing | 1.53Å | 1.51Å | |
C17 | C16 | sing | 1.53Å | 1.51Å | |
C18 | N15 | sing | 1.47Å | 1.46Å | |
C16 | N15 | sing | 1.47Å | 1.44Å | |
N15 | C02 | sing | 1.35Å | 1.33Å | |
C02 | C03 | sing | 1.51Å | 1.45Å | |
C02 | O01 | doub | 1.21Å | 1.22Å | |
C03 | C04 | sing | 1.51Å | 1.43Å | |
C14 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
C04 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
C13 | C07 | doub | 1.39Å | 1.42Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
C07 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
C07 | N08 | sing | 1.40Å | 1.41Å | |
O12 | S09 | doub | 1.42Å | 1.42Å | |
N08 | S09 | sing | 1.66Å | 1.63Å | |
S09 | C11 | sing | 1.81Å | 1.74Å | |
S09 | O10 | doub | 1.42Å | 1.42Å | |
C13 | H1 | sing | 1.08Å | 1.08Å | |
C17 | H2 | sing | 1.09Å | 1.10Å | |
C22 | H3 | sing | 1.08Å | 1.08Å | |
C03 | H4 | sing | 1.09Å | 1.10Å | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C05 | H6 | sing | 1.08Å | 1.08Å | |
C06 | H7 | sing | 1.08Å | 1.08Å | |
C11 | H8 | sing | 1.09Å | 1.10Å | |
C11 | H9 | sing | 1.09Å | 1.10Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.08Å | 1.08Å | |
C16 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C19 | H14 | sing | 1.09Å | 1.10Å | |
C23 | H15 | sing | 1.08Å | 1.08Å | |
N08 | H16 | sing | 0.97Å | 1.00Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
C18 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H20 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N26 | C25 | C24 | 178.4° | 179.9° |
C25 | C24 | C23 | 121.4° | 120.1° |
C25 | C24 | N27 | 116.9° | 120.1° |
C23 | C24 | N27 | 121.6° | 119.8° |
C24 | C23 | C22 | 115.2° | 118.0° |
C24 | C23 | H15 | 122.4° | 121.0° |
C24 | N27 | N28 | 122.7° | 122.1° |
C23 | C22 | C21 | 120.2° | 118.0° |
C23 | C22 | H3 | 119.9° | 121.0° |
C22 | C23 | H15 | 122.4° | 121.0° |
N27 | N28 | C21 | 122.4° | 122.2° |
C22 | C21 | N28 | 117.8° | 120.0° |
C22 | C21 | N20 | 117.8° | 120.0° |
C21 | C22 | H3 | 119.9° | 121.0° |
N28 | C21 | N20 | 124.3° | 120.0° |
C21 | N20 | C19 | 120.0° | 111.0° |
C21 | N20 | C17 | 118.1° | 111.0° |
C19 | N20 | C17 | 121.9° | 111.3° |
N20 | C19 | C18 | 117.1° | 109.3° |
N20 | C19 | H14 | 107.5° | 109.5° |
N20 | C19 | H20 | 107.5° | 109.5° |
N20 | C17 | C16 | 117.2° | 109.4° |
N20 | C17 | H2 | 107.5° | 109.5° |
N20 | C17 | H17 | 107.5° | 109.5° |
C19 | C18 | N15 | 116.4° | 108.5° |
C19 | C18 | H13 | 107.7° | 109.6° |
C18 | C19 | H14 | 107.5° | 109.5° |
C19 | C18 | H19 | 107.7° | 109.8° |
C18 | C19 | H20 | 107.5° | 109.5° |
C17 | C16 | N15 | 117.4° | 108.5° |
C16 | C17 | H2 | 107.5° | 109.5° |
C17 | C16 | H12 | 107.5° | 109.6° |
C16 | C17 | H17 | 107.5° | 109.4° |
C17 | C16 | H18 | 107.4° | 109.6° |
C18 | N15 | C16 | 119.9° | 118.3° |
C18 | N15 | C02 | 122.5° | 120.9° |
N15 | C18 | H13 | 107.7° | 109.6° |
N15 | C18 | H19 | 107.7° | 109.6° |
C16 | N15 | C02 | 117.5° | 120.9° |
N15 | C16 | H12 | 107.4° | 109.6° |
N15 | C16 | H18 | 107.5° | 109.6° |
N15 | C02 | C03 | 119.7° | 120.0° |
N15 | C02 | O01 | 119.5° | 120.0° |
C03 | C02 | O01 | 120.8° | 120.0° |
C02 | C03 | C04 | 121.9° | 109.5° |
C02 | C03 | H4 | 106.2° | 109.5° |
C02 | C03 | H5 | 106.3° | 109.5° |
C03 | C04 | C14 | 119.8° | 119.9° |
C03 | C04 | C05 | 120.5° | 119.9° |
C04 | C03 | H4 | 106.3° | 109.5° |
C04 | C03 | H5 | 106.3° | 109.4° |
C04 | C14 | C13 | 119.7° | 120.1° |
C14 | C04 | C05 | 119.7° | 120.2° |
C04 | C14 | H11 | 120.1° | 120.0° |
C14 | C13 | C07 | 120.8° | 120.0° |
C14 | C13 | H1 | 119.6° | 120.0° |
C13 | C14 | H11 | 120.1° | 119.9° |
C04 | C05 | C06 | 121.7° | 120.0° |
C04 | C05 | H6 | 119.1° | 120.0° |
C13 | C07 | C06 | 117.7° | 119.8° |
C13 | C07 | N08 | 118.7° | 120.1° |
C07 | C13 | H1 | 119.6° | 120.0° |
C05 | C06 | C07 | 120.4° | 119.9° |
C06 | C05 | H6 | 119.1° | 120.0° |
C05 | C06 | H7 | 119.8° | 120.0° |
C06 | C07 | N08 | 123.7° | 120.1° |
C07 | C06 | H7 | 119.8° | 120.0° |
C07 | N08 | S09 | 129.8° | 120.0° |
C07 | N08 | H16 | 104.2° | 120.0° |
O12 | S09 | N08 | 108.5° | 104.2° |
O12 | S09 | C11 | 107.7° | 110.6° |
O12 | S09 | O10 | 117.6° | 121.0° |
N08 | S09 | C11 | 104.4° | 104.4° |
N08 | S09 | O10 | 108.0° | 104.3° |
S09 | N08 | H16 | 104.2° | 120.0° |
C11 | S09 | O10 | 109.8° | 110.6° |
S09 | C11 | H8 | 109.5° | 109.4° |
S09 | C11 | H9 | 109.5° | 109.5° |
S09 | C11 | H10 | 109.5° | 109.5° |
H2 | C17 | H17 | 109.5° | 109.5° |
H4 | C03 | H5 | 109.5° | 109.5° |
H8 | C11 | H9 | 109.5° | 109.4° |
H8 | C11 | H10 | 109.4° | 109.5° |
H9 | C11 | H10 | 109.5° | 109.5° |
H12 | C16 | H18 | 109.4° | 109.8° |
H13 | C18 | H19 | 109.5° | 109.6° |
H14 | C19 | H20 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N26 | C25 | C24 | C23 | 35.0° | 166.6° |
N26 | C25 | C24 | N27 | 145.5° | 13.7° |
C25 | C24 | C23 | N27 | 179.5° | 179.8° |
C25 | C24 | C23 | C22 | 179.0° | 180.0° |
C25 | C24 | N27 | N28 | 179.8° | 180.0° |
C25 | C24 | C23 | H15 | 1.1° | 0.0° |
C24 | C23 | C22 | H15 | 180.0° | 180.0° |
C23 | C24 | N27 | N28 | 0.3° | 0.3° |
C24 | C23 | C22 | C21 | 1.0° | 0.0° |
C24 | C23 | C22 | H3 | 179.0° | 180.0° |
N27 | C24 | C23 | C22 | 0.5° | 0.3° |
C24 | N27 | N28 | C21 | 0.7° | 0.0° |
N27 | C24 | C23 | H15 | 179.5° | 179.7° |
C23 | C22 | C21 | H3 | 180.0° | 180.0° |
C23 | C22 | C21 | N28 | 0.7° | 0.3° |
C23 | C22 | C21 | N20 | 179.9° | 179.9° |
N27 | N28 | C21 | C22 | 0.2° | 0.3° |
N27 | N28 | C21 | N20 | 179.2° | 180.0° |
C22 | C21 | N28 | N20 | 179.4° | 179.7° |
C22 | C21 | N20 | C19 | 18.9° | 180.0° |
C22 | C21 | N20 | C17 | 159.8° | 55.7° |
C21 | C22 | C23 | H15 | 179.0° | 180.0° |
N28 | C21 | N20 | C19 | 161.7° | 0.4° |
N28 | C21 | N20 | C17 | 19.6° | 124.0° |
N28 | C21 | C22 | H3 | 179.3° | 179.7° |
C21 | N20 | C19 | C17 | 178.6° | 124.2° |
C21 | N20 | C19 | C18 | 160.6° | 172.7° |
C21 | N20 | C17 | C16 | 164.9° | 172.7° |
C21 | N20 | C17 | H2 | 74.0° | 67.3° |
N20 | C21 | C22 | H3 | 0.1° | 0.0° |
C21 | N20 | C19 | H14 | 39.4° | 52.7° |
C21 | N20 | C17 | H17 | 43.8° | 52.8° |
C21 | N20 | C19 | H20 | 78.3° | 67.3° |
N20 | C19 | C18 | H14 | 121.1° | 120.0° |
N20 | C19 | C18 | H20 | 121.1° | 119.9° |
C19 | N20 | C17 | C16 | 13.8° | 63.1° |
N20 | C19 | C18 | N15 | 27.4° | 53.8° |
C19 | N20 | C17 | H2 | 107.4° | 56.9° |
N20 | C19 | C18 | H13 | 93.6° | 173.5° |
N20 | C19 | H14 | H20 | 116.5° | 120.1° |
C19 | N20 | C17 | H17 | 134.9° | 177.0° |
N20 | C19 | C18 | H19 | 148.4° | 66.1° |
C17 | N20 | C19 | C18 | 18.1° | 63.1° |
N20 | C17 | C16 | H2 | 121.1° | 120.0° |
N20 | C17 | C16 | H17 | 121.1° | 120.0° |
N20 | C17 | C16 | N15 | 18.9° | 53.8° |
N20 | C17 | H2 | H17 | 116.5° | 120.1° |
N20 | C17 | C16 | H12 | 140.1° | 65.8° |
C17 | N20 | C19 | H14 | 139.2° | 176.9° |
N20 | C17 | C16 | H18 | 102.2° | 173.5° |
C17 | N20 | C19 | H20 | 103.0° | 56.9° |
C19 | C18 | N15 | H13 | 121.0° | 119.7° |
C19 | C18 | N15 | H19 | 121.0° | 119.9° |
C19 | C18 | N15 | C16 | 34.3° | 51.2° |
C19 | C18 | N15 | C02 | 144.9° | 128.8° |
C19 | C18 | H13 | H19 | 116.9° | 120.6° |
C18 | C19 | H14 | H20 | 116.5° | 120.0° |
C17 | C16 | N15 | C18 | 30.1° | 51.2° |
C17 | C16 | N15 | H12 | 121.2° | 119.7° |
C17 | C16 | N15 | H18 | 121.2° | 119.7° |
C17 | C16 | N15 | C02 | 149.1° | 128.8° |
C16 | C17 | H2 | H17 | 116.5° | 120.0° |
C17 | C16 | H12 | H18 | 116.4° | 120.5° |
C18 | N15 | C16 | C02 | 179.3° | 180.0° |
C18 | N15 | C02 | C03 | 0.5° | 0.0° |
C18 | N15 | C02 | O01 | 179.6° | 180.0° |
C18 | N15 | C16 | H12 | 151.3° | 68.5° |
N15 | C18 | H13 | H19 | 116.9° | 120.4° |
N15 | C18 | C19 | H14 | 148.5° | 173.8° |
C18 | N15 | C16 | H18 | 91.0° | 170.9° |
N15 | C18 | C19 | H20 | 93.7° | 66.1° |
C16 | N15 | C02 | C03 | 179.8° | 180.0° |
C16 | N15 | C02 | O01 | 1.2° | 0.0° |
N15 | C16 | C17 | H2 | 102.2° | 66.2° |
N15 | C16 | H12 | H18 | 116.4° | 120.5° |
C16 | N15 | C18 | H13 | 86.6° | 170.9° |
N15 | C16 | C17 | H17 | 140.1° | 173.8° |
C16 | N15 | C18 | H19 | 155.4° | 68.7° |
N15 | C02 | C03 | O01 | 179.0° | 180.0° |
N15 | C02 | C03 | C04 | 155.0° | 180.0° |
N15 | C02 | C03 | H4 | 33.3° | 60.0° |
N15 | C02 | C03 | H5 | 83.3° | 60.1° |
C02 | N15 | C16 | H12 | 28.0° | 111.5° |
C02 | N15 | C18 | H13 | 94.1° | 9.1° |
C02 | N15 | C16 | H18 | 89.7° | 9.1° |
C02 | N15 | C18 | H19 | 23.9° | 111.3° |
C02 | C03 | C04 | H4 | 121.7° | 120.0° |
C02 | C03 | C04 | H5 | 121.7° | 120.0° |
C02 | C03 | C04 | C14 | 67.3° | 90.0° |
C02 | C03 | C04 | C05 | 112.2° | 90.0° |
C02 | C03 | H4 | H5 | 114.4° | 120.0° |
O01 | C02 | C03 | C04 | 24.0° | 0.0° |
O01 | C02 | C03 | H4 | 145.7° | 120.0° |
O01 | C02 | C03 | H5 | 97.7° | 119.9° |
C03 | C04 | C14 | C05 | 179.5° | 179.9° |
C03 | C04 | C14 | C13 | 179.8° | 180.0° |
C03 | C04 | C05 | C06 | 179.9° | 179.8° |
C04 | C03 | H4 | H5 | 114.4° | 119.9° |
C03 | C04 | C05 | H6 | 0.1° | 0.1° |
C03 | C04 | C14 | H11 | 0.2° | 0.1° |
C04 | C14 | C13 | H11 | 180.0° | 179.9° |
C04 | C14 | C13 | C07 | 0.2° | 0.1° |
C14 | C04 | C05 | C06 | 0.7° | 0.3° |
C04 | C14 | C13 | H1 | 179.8° | 179.8° |
C14 | C04 | C03 | H4 | 54.4° | 150.0° |
C14 | C04 | C03 | H5 | 171.0° | 30.0° |
C14 | C04 | C05 | H6 | 179.3° | 180.0° |
C13 | C14 | C04 | C05 | 0.4° | 0.1° |
C14 | C13 | C07 | H1 | 180.0° | 179.7° |
C14 | C13 | C07 | C06 | 0.5° | 0.3° |
C14 | C13 | C07 | N08 | 178.8° | 179.7° |
C04 | C05 | C06 | H6 | 180.0° | 179.7° |
C04 | C05 | C06 | C07 | 0.4° | 0.5° |
C05 | C04 | C03 | H4 | 126.1° | 30.0° |
C05 | C04 | C03 | H5 | 9.5° | 150.0° |
C04 | C05 | C06 | H7 | 179.6° | 180.0° |
C05 | C04 | C14 | H11 | 179.7° | 180.0° |
C13 | C07 | C06 | C05 | 0.2° | 0.5° |
C13 | C07 | C06 | N08 | 179.3° | 179.9° |
C13 | C07 | N08 | S09 | 24.9° | 104.8° |
C13 | C07 | C06 | H7 | 179.8° | 180.0° |
C07 | C13 | C14 | H11 | 179.8° | 180.0° |
C13 | C07 | N08 | H16 | 97.7° | 75.2° |
C05 | C06 | C07 | H7 | 180.0° | 179.5° |
C05 | C06 | C07 | N08 | 179.1° | 179.5° |
C06 | C07 | N08 | S09 | 155.8° | 75.2° |
C06 | C07 | C13 | H1 | 179.5° | 180.0° |
C07 | C06 | C05 | H6 | 179.6° | 179.8° |
C06 | C07 | N08 | H16 | 81.6° | 104.8° |
C07 | N08 | S09 | O12 | 52.2° | 179.7° |
C07 | N08 | S09 | H16 | 122.6° | 180.0° |
C07 | N08 | S09 | C11 | 62.4° | 64.2° |
C07 | N08 | S09 | O10 | 179.3° | 51.9° |
N08 | C07 | C13 | H1 | 1.2° | 0.0° |
N08 | C07 | C06 | H7 | 0.9° | 0.0° |
O12 | S09 | N08 | C11 | 114.6° | 116.1° |
O12 | S09 | N08 | O10 | 128.5° | 127.8° |
O12 | S09 | C11 | O10 | 129.2° | 136.8° |
O12 | S09 | C11 | H8 | 180.0° | 46.6° |
O12 | S09 | C11 | H9 | 60.0° | 73.3° |
O12 | S09 | C11 | H10 | 60.0° | 166.6° |
O12 | S09 | N08 | H16 | 70.4° | 0.4° |
N08 | S09 | C11 | O10 | 115.6° | 111.6° |
N08 | S09 | C11 | H8 | 64.8° | 65.0° |
N08 | S09 | C11 | H9 | 55.2° | 175.1° |
N08 | S09 | C11 | H10 | 175.2° | 55.1° |
S09 | C11 | H8 | H9 | 120.0° | 119.9° |
S09 | C11 | H8 | H10 | 120.0° | 120.0° |
S09 | C11 | H9 | H10 | 120.0° | 120.0° |
C11 | S09 | N08 | H16 | 174.9° | 115.7° |
O10 | S09 | C11 | H8 | 50.8° | 176.6° |
O10 | S09 | C11 | H9 | 170.8° | 63.5° |
O10 | S09 | C11 | H10 | 69.2° | 56.6° |
O10 | S09 | N08 | H16 | 58.1° | 128.2° |
H1 | C13 | C14 | H11 | 0.2° | 0.3° |
H2 | C17 | C16 | H12 | 19.0° | 174.1° |
H2 | C17 | C16 | H18 | 136.7° | 53.5° |
H3 | C22 | C23 | H15 | 1.0° | 0.0° |
H6 | C05 | C06 | H7 | 0.4° | 0.3° |
H8 | C11 | H9 | H10 | 120.0° | 120.1° |
H12 | C16 | C17 | H17 | 98.8° | 54.2° |
H13 | C18 | C19 | H14 | 27.5° | 66.5° |
H13 | C18 | C19 | H20 | 145.3° | 53.6° |
H14 | C19 | C18 | H19 | 90.5° | 54.0° |
H17 | C17 | C16 | H18 | 18.9° | 66.5° |
H19 | C18 | C19 | H20 | 27.3° | 174.0° |