XXK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O15 | C16 | sing | 1.43Å | 1.42Å | |
O15 | C14 | sing | 1.43Å | 1.42Å | |
C16 | C17 | sing | 1.53Å | 1.53Å | |
C14 | C13 | sing | 1.53Å | 1.52Å | |
C17 | N12 | sing | 1.47Å | 1.47Å | |
C13 | N12 | sing | 1.47Å | 1.47Å | |
N12 | C11 | sing | 1.39Å | 1.41Å | |
O07 | C06 | sing | 1.35Å | 1.35Å | Aromatic |
O07 | C08 | sing | 1.35Å | 1.35Å | Aromatic |
N01 | C06 | doub | 1.33Å | 1.36Å | Aromatic |
N01 | C02 | sing | 1.32Å | 1.35Å | Aromatic |
C11 | C08 | doub | 1.40Å | 1.49Å | Aromatic |
C11 | N18 | sing | 1.33Å | 1.36Å | Aromatic |
C06 | C05 | sing | 1.40Å | 1.47Å | Aromatic |
C08 | C09 | sing | 1.40Å | 1.47Å | Aromatic |
C02 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
N18 | C19 | doub | 1.33Å | 1.37Å | Aromatic |
C05 | C09 | sing | 1.47Å | 1.46Å | Aromatic |
C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
C09 | N10 | doub | 1.33Å | 1.35Å | Aromatic |
C03 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
C19 | N10 | sing | 1.32Å | 1.37Å | Aromatic |
C19 | C20 | sing | 1.48Å | 1.49Å | |
C26 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C26 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
O25 | C24 | sing | 1.36Å | 1.36Å | |
C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
C23 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
C22 | N28 | sing | 1.40Å | 1.49Å | |
O25 | H1 | sing | 0.97Å | 0.95Å | |
C23 | H2 | sing | 1.08Å | 1.08Å | |
C21 | H3 | sing | 1.08Å | 1.08Å | |
C26 | H4 | sing | 1.08Å | 1.08Å | |
C04 | H5 | sing | 1.08Å | 1.08Å | |
C03 | H6 | sing | 1.08Å | 1.08Å | |
C02 | H7 | sing | 1.08Å | 1.08Å | |
C17 | H8 | sing | 1.09Å | 1.10Å | |
C17 | H9 | sing | 1.09Å | 1.10Å | |
C16 | H10 | sing | 1.09Å | 1.10Å | |
C16 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H14 | sing | 1.09Å | 1.10Å | |
C13 | H15 | sing | 1.09Å | 1.10Å | |
N28 | H16 | sing | 0.97Å | 1.00Å | |
N28 | H17 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | O15 | C14 | 111.4° | 113.7° |
O15 | C16 | C17 | 112.2° | 109.3° |
O15 | C16 | H10 | 108.8° | 109.5° |
O15 | C16 | H11 | 108.8° | 109.6° |
O15 | C14 | C13 | 109.8° | 109.2° |
O15 | C14 | H12 | 109.4° | 109.5° |
O15 | C14 | H13 | 109.4° | 109.5° |
C16 | C17 | N12 | 112.7° | 109.3° |
C16 | C17 | H8 | 108.7° | 109.5° |
C16 | C17 | H9 | 108.7° | 109.6° |
C17 | C16 | H10 | 108.8° | 109.5° |
C17 | C16 | H11 | 108.8° | 109.5° |
C14 | C13 | N12 | 109.9° | 109.3° |
C13 | C14 | H12 | 109.4° | 109.5° |
C13 | C14 | H13 | 109.4° | 109.5° |
C14 | C13 | H14 | 109.4° | 109.5° |
C14 | C13 | H15 | 109.4° | 109.5° |
C17 | N12 | C13 | 124.6° | 110.7° |
C17 | N12 | C11 | 118.7° | 111.0° |
N12 | C17 | H8 | 108.7° | 109.5° |
N12 | C17 | H9 | 108.6° | 109.5° |
C13 | N12 | C11 | 116.7° | 111.0° |
N12 | C13 | H14 | 109.4° | 109.5° |
N12 | C13 | H15 | 109.4° | 109.5° |
N12 | C11 | C08 | 124.6° | 120.6° |
N12 | C11 | N18 | 120.0° | 120.6° |
C06 | O07 | C08 | 108.3° | 111.6° |
O07 | C06 | N01 | 129.2° | 132.1° |
O07 | C06 | C05 | 111.7° | 108.3° |
O07 | C08 | C11 | 131.5° | 133.3° |
O07 | C08 | C09 | 111.6° | 108.7° |
C06 | N01 | C02 | 118.1° | 121.8° |
N01 | C06 | C05 | 119.1° | 119.6° |
N01 | C02 | C03 | 123.7° | 121.5° |
N01 | C02 | H7 | 118.1° | 119.2° |
C08 | C11 | N18 | 115.3° | 118.9° |
C11 | C08 | C09 | 116.9° | 118.0° |
C11 | N18 | C19 | 124.3° | 121.2° |
C06 | C05 | C09 | 104.0° | 105.9° |
C06 | C05 | C04 | 122.8° | 119.7° |
C08 | C09 | C05 | 104.3° | 105.5° |
C08 | C09 | N10 | 122.8° | 119.5° |
C02 | C03 | C04 | 121.2° | 119.2° |
C02 | C03 | H6 | 119.4° | 120.4° |
C03 | C02 | H7 | 118.1° | 119.3° |
N18 | C19 | N10 | 123.2° | 121.9° |
N18 | C19 | C20 | 118.0° | 119.1° |
C09 | C05 | C04 | 133.2° | 134.4° |
C05 | C09 | N10 | 132.9° | 134.9° |
C05 | C04 | C03 | 115.0° | 118.1° |
C05 | C04 | H5 | 122.5° | 120.9° |
C09 | N10 | C19 | 117.5° | 120.5° |
C03 | C04 | H5 | 122.5° | 121.0° |
C04 | C03 | H6 | 119.4° | 120.4° |
N10 | C19 | C20 | 118.8° | 119.0° |
C19 | C20 | C26 | 118.4° | 120.0° |
C19 | C20 | C21 | 121.4° | 120.1° |
C20 | C26 | C24 | 120.2° | 120.0° |
C26 | C20 | C21 | 120.1° | 119.9° |
C20 | C26 | H4 | 119.9° | 120.0° |
C26 | C24 | O25 | 119.4° | 119.9° |
C26 | C24 | C23 | 119.8° | 120.1° |
C24 | C26 | H4 | 119.9° | 120.0° |
C20 | C21 | C22 | 119.7° | 119.9° |
C20 | C21 | H3 | 120.2° | 120.0° |
O25 | C24 | C23 | 120.9° | 120.0° |
C24 | O25 | H1 | 109.5° | 114.0° |
C24 | C23 | C22 | 120.0° | 120.2° |
C24 | C23 | H2 | 120.0° | 119.9° |
C21 | C22 | C23 | 120.2° | 120.0° |
C21 | C22 | N28 | 119.3° | 120.0° |
C22 | C21 | H3 | 120.2° | 120.1° |
C23 | C22 | N28 | 120.5° | 120.0° |
C22 | C23 | H2 | 120.0° | 119.9° |
C22 | N28 | H16 | 109.5° | 120.0° |
C22 | N28 | H17 | 109.4° | 120.1° |
H8 | C17 | H9 | 109.5° | 109.5° |
H10 | C16 | H11 | 109.4° | 109.5° |
H12 | C14 | H13 | 109.5° | 109.6° |
H14 | C13 | H15 | 109.5° | 109.5° |
H16 | N28 | H17 | 109.4° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O15 | C16 | C17 | H10 | 120.4° | 119.9° |
O15 | C16 | C17 | H11 | 120.4° | 120.0° |
C16 | O15 | C14 | C13 | 72.7° | 58.6° |
O15 | C16 | C17 | N12 | 9.1° | 56.8° |
O15 | C16 | C17 | H8 | 129.6° | 63.1° |
O15 | C16 | C17 | H9 | 111.4° | 176.8° |
O15 | C16 | H10 | H11 | 118.8° | 120.2° |
C16 | O15 | C14 | H12 | 167.2° | 178.6° |
C16 | O15 | C14 | H13 | 47.3° | 61.2° |
C14 | O15 | C16 | C17 | 56.7° | 58.7° |
O15 | C14 | C13 | H12 | 120.0° | 120.0° |
O15 | C14 | C13 | H13 | 120.0° | 119.9° |
O15 | C14 | C13 | N12 | 36.6° | 56.8° |
C14 | O15 | C16 | H10 | 63.8° | 178.6° |
C14 | O15 | C16 | H11 | 177.1° | 61.3° |
O15 | C14 | H12 | H13 | 119.8° | 120.1° |
O15 | C14 | C13 | H14 | 83.5° | 176.8° |
O15 | C14 | C13 | H15 | 156.6° | 63.1° |
C16 | C17 | N12 | H8 | 120.5° | 119.9° |
C16 | C17 | N12 | H9 | 120.5° | 120.0° |
C16 | C17 | N12 | C13 | 24.0° | 58.6° |
C16 | C17 | N12 | C11 | 157.3° | 177.6° |
C16 | C17 | H8 | H9 | 118.6° | 120.1° |
C17 | C16 | H10 | H11 | 118.8° | 120.0° |
C14 | C13 | N12 | C17 | 9.8° | 58.6° |
C14 | C13 | N12 | H14 | 120.1° | 119.9° |
C14 | C13 | N12 | H15 | 120.1° | 119.9° |
C14 | C13 | N12 | C11 | 171.5° | 177.6° |
C13 | C14 | H12 | H13 | 119.9° | 120.1° |
C14 | C13 | H14 | H15 | 119.8° | 120.1° |
C17 | N12 | C13 | C11 | 178.7° | 123.8° |
C17 | N12 | C11 | C08 | 20.4° | 180.0° |
C17 | N12 | C11 | N18 | 159.8° | 0.7° |
N12 | C17 | H8 | H9 | 118.5° | 120.1° |
N12 | C17 | C16 | H10 | 111.3° | 176.8° |
N12 | C17 | C16 | H11 | 129.5° | 63.2° |
C17 | N12 | C13 | H14 | 129.9° | 178.5° |
C17 | N12 | C13 | H15 | 110.3° | 61.3° |
C13 | N12 | C11 | C08 | 160.8° | 56.3° |
C13 | N12 | C11 | N18 | 19.0° | 124.3° |
C13 | N12 | C17 | H8 | 96.5° | 61.3° |
C13 | N12 | C17 | H9 | 144.5° | 178.6° |
N12 | C13 | C14 | H12 | 156.6° | 176.8° |
N12 | C13 | C14 | H13 | 83.5° | 63.1° |
N12 | C13 | H14 | H15 | 119.8° | 120.1° |
N12 | C11 | C08 | O07 | 0.2° | 0.6° |
N12 | C11 | C08 | N18 | 179.8° | 179.4° |
N12 | C11 | C08 | C09 | 179.9° | 180.0° |
N12 | C11 | N18 | C19 | 179.7° | 179.8° |
C11 | N12 | C17 | H8 | 82.2° | 62.5° |
C11 | N12 | C17 | H9 | 36.8° | 57.6° |
C11 | N12 | C13 | H14 | 51.4° | 57.7° |
C11 | N12 | C13 | H15 | 68.5° | 62.4° |
O07 | C06 | N01 | C05 | 179.9° | 179.9° |
O07 | C06 | N01 | C02 | 179.9° | 179.8° |
C06 | O07 | C08 | C11 | 179.9° | 179.5° |
C06 | O07 | C08 | C09 | 0.2° | 0.1° |
O07 | C06 | C05 | C09 | 0.0° | 0.1° |
O07 | C06 | C05 | C04 | 179.9° | 179.8° |
C08 | O07 | C06 | N01 | 179.8° | 180.0° |
O07 | C08 | C11 | C09 | 179.6° | 179.4° |
O07 | C08 | C11 | N18 | 180.0° | 180.0° |
C08 | O07 | C06 | C05 | 0.1° | 0.1° |
O07 | C08 | C09 | C05 | 0.2° | 0.1° |
O07 | C08 | C09 | N10 | 179.7° | 180.0° |
C06 | N01 | C02 | C03 | 0.3° | 0.1° |
N01 | C06 | C05 | C09 | 179.9° | 180.0° |
N01 | C06 | C05 | C04 | 0.0° | 0.1° |
C06 | N01 | C02 | H7 | 179.7° | 180.0° |
C02 | N01 | C06 | C05 | 0.1° | 0.1° |
N01 | C02 | C03 | H7 | 180.0° | 179.9° |
N01 | C02 | C03 | C04 | 0.5° | 0.1° |
N01 | C02 | C03 | H6 | 179.6° | 179.9° |
C08 | C11 | N18 | C19 | 0.5° | 0.4° |
C11 | C08 | C09 | C05 | 179.9° | 179.6° |
C11 | C08 | C09 | N10 | 0.6° | 0.5° |
N18 | C11 | C08 | C09 | 0.3° | 0.6° |
C11 | N18 | C19 | N10 | 1.0° | 0.0° |
C11 | N18 | C19 | C20 | 178.4° | 179.7° |
C06 | C05 | C09 | C08 | 0.1° | 0.0° |
C06 | C05 | C09 | C04 | 179.9° | 179.9° |
C06 | C05 | C09 | N10 | 179.5° | 179.9° |
C06 | C05 | C04 | C03 | 0.1° | 0.0° |
C06 | C05 | C04 | H5 | 179.9° | 180.0° |
C08 | C09 | C05 | N10 | 179.4° | 179.9° |
C08 | C09 | C05 | C04 | 179.8° | 179.9° |
C08 | C09 | N10 | C19 | 1.0° | 0.1° |
C02 | C03 | C04 | C05 | 0.4° | 0.0° |
C02 | C03 | C04 | H6 | 180.0° | 179.9° |
C02 | C03 | C04 | H5 | 179.7° | 180.0° |
N18 | C19 | N10 | C09 | 1.2° | 0.2° |
N18 | C19 | N10 | C20 | 177.4° | 179.7° |
N18 | C19 | C20 | C26 | 25.6° | 0.3° |
N18 | C19 | C20 | C21 | 157.7° | 179.2° |
C09 | C05 | C04 | C03 | 179.9° | 179.9° |
C05 | C09 | N10 | C19 | 179.7° | 180.0° |
C09 | C05 | C04 | H5 | 0.0° | 0.2° |
C04 | C05 | C09 | N10 | 0.4° | 0.2° |
C05 | C04 | C03 | H5 | 180.0° | 179.9° |
C05 | C04 | C03 | H6 | 179.7° | 179.9° |
C09 | N10 | C19 | C20 | 178.6° | 179.9° |
C04 | C03 | C02 | H7 | 179.5° | 180.0° |
N10 | C19 | C20 | C26 | 151.9° | 180.0° |
N10 | C19 | C20 | C21 | 24.8° | 0.5° |
C19 | C20 | C26 | C21 | 176.8° | 179.5° |
C19 | C20 | C26 | C24 | 178.7° | 180.0° |
C19 | C20 | C21 | C22 | 178.4° | 179.8° |
C19 | C20 | C21 | H3 | 1.6° | 0.3° |
C19 | C20 | C26 | H4 | 1.3° | 0.4° |
C20 | C26 | C24 | H4 | 180.0° | 179.6° |
C20 | C26 | C24 | O25 | 179.2° | 179.8° |
C20 | C26 | C24 | C23 | 0.9° | 0.4° |
C26 | C20 | C21 | C22 | 1.8° | 0.3° |
C26 | C20 | C21 | H3 | 178.2° | 179.8° |
C24 | C26 | C20 | C21 | 1.9° | 0.5° |
C26 | C24 | O25 | C23 | 179.9° | 179.8° |
C26 | C24 | C23 | C22 | 0.2° | 0.2° |
C26 | C24 | O25 | H1 | 180.0° | 90.3° |
C26 | C24 | C23 | H2 | 179.8° | 179.7° |
C20 | C21 | C22 | H3 | 180.0° | 179.9° |
C20 | C21 | C22 | C23 | 0.7° | 0.0° |
C20 | C21 | C22 | N28 | 179.0° | 180.0° |
C21 | C20 | C26 | H4 | 178.1° | 180.0° |
O25 | C24 | C23 | C22 | 179.8° | 180.0° |
O25 | C24 | C23 | H2 | 0.2° | 0.0° |
O25 | C24 | C26 | H4 | 0.9° | 0.2° |
C24 | C23 | C22 | C21 | 0.3° | 0.0° |
C24 | C23 | C22 | H2 | 180.0° | 180.0° |
C24 | C23 | C22 | N28 | 180.0° | 180.0° |
C23 | C24 | O25 | H1 | 0.1° | 89.9° |
C23 | C24 | C26 | H4 | 179.1° | 180.0° |
C21 | C22 | C23 | N28 | 179.7° | 180.0° |
C21 | C22 | C23 | H2 | 179.7° | 180.0° |
C21 | C22 | N28 | H16 | 180.0° | 180.0° |
C21 | C22 | N28 | H17 | 60.0° | 0.0° |
C23 | C22 | C21 | H3 | 179.3° | 180.0° |
C23 | C22 | N28 | H16 | 0.3° | 0.0° |
C23 | C22 | N28 | H17 | 119.7° | 180.0° |
N28 | C22 | C23 | H2 | 0.0° | 0.0° |
N28 | C22 | C21 | H3 | 1.0° | 0.1° |
C22 | N28 | H16 | H17 | 120.0° | 180.0° |
H5 | C04 | C03 | H6 | 0.3° | 0.0° |
H6 | C03 | C02 | H7 | 0.5° | 0.1° |
H8 | C17 | C16 | H10 | 9.1° | 56.8° |
H8 | C17 | C16 | H11 | 110.0° | 176.9° |
H9 | C17 | C16 | H10 | 128.2° | 63.2° |
H9 | C17 | C16 | H11 | 9.0° | 56.8° |
H12 | C14 | C13 | H14 | 36.5° | 63.3° |
H12 | C14 | C13 | H15 | 83.3° | 56.9° |
H13 | C14 | C13 | H14 | 156.5° | 56.9° |
H13 | C14 | C13 | H15 | 36.6° | 177.0° |