KYP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C13 | doub | 1.22Å | 1.20Å | |
C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
C22 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.48Å | 1.50Å | |
C13 | N1 | sing | 1.35Å | 1.35Å | |
C23 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
C21 | N1 | sing | 1.47Å | 1.47Å | |
C21 | C20 | sing | 1.53Å | 1.51Å | |
N1 | C14 | sing | 1.47Å | 1.47Å | |
C9 | C8 | sing | 1.51Å | 1.46Å | |
C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
O1 | C6 | sing | 1.36Å | 1.28Å | |
C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
C8 | C7 | sing | 1.51Å | 1.34Å | |
C20 | N2 | sing | 1.47Å | 1.46Å | |
C6 | C7 | doub | 1.34Å | 1.46Å | Aromatic |
C6 | C5 | sing | 1.47Å | 1.46Å | Aromatic |
C7 | O3 | sing | 1.35Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.54Å | 1.50Å | |
N2 | C15 | sing | 1.47Å | 1.47Å | |
N2 | C16 | sing | 1.38Å | 1.36Å | |
N4 | C16 | doub | 1.32Å | 1.35Å | Aromatic |
N4 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
C5 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
O3 | C24 | sing | 1.35Å | 1.38Å | Aromatic |
C16 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
C24 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
N3 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
C1 | C | sing | 1.47Å | 1.50Å | |
N | C | sing | 1.35Å | 1.35Å | |
C | O | doub | 1.22Å | 1.26Å | |
C21 | H1 | sing | 1.09Å | 1.10Å | |
C21 | H2 | sing | 1.09Å | 1.10Å | |
C20 | H3 | sing | 1.09Å | 1.10Å | |
C20 | H4 | sing | 1.09Å | 1.10Å | |
C19 | H5 | sing | 1.08Å | 1.08Å | |
C18 | H6 | sing | 1.08Å | 1.08Å | |
C17 | H7 | sing | 1.08Å | 1.08Å | |
C15 | H8 | sing | 1.09Å | 1.10Å | |
C15 | H9 | sing | 1.09Å | 1.10Å | |
C14 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.08Å | 1.08Å | |
C10 | H13 | sing | 1.08Å | 1.08Å | |
C22 | H14 | sing | 1.08Å | 1.08Å | |
C23 | H15 | sing | 1.08Å | 1.08Å | |
C8 | H16 | sing | 1.09Å | 1.10Å | |
C8 | H17 | sing | 1.09Å | 1.10Å | |
N | H19 | sing | 0.97Å | 1.00Å | |
N | H20 | sing | 0.97Å | 1.00Å | |
C4 | H21 | sing | 1.08Å | 1.08Å | |
C3 | H22 | sing | 1.08Å | 1.08Å | |
C2 | H23 | sing | 1.08Å | 1.08Å | |
O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C13 | C12 | 118.6° | 120.0° |
O2 | C13 | N1 | 121.2° | 120.0° |
C23 | C22 | C12 | 120.7° | 119.8° |
C22 | C23 | C9 | 121.3° | 120.2° |
C23 | C22 | H14 | 119.6° | 120.1° |
C22 | C23 | H15 | 119.3° | 119.9° |
C22 | C12 | C13 | 119.7° | 120.1° |
C22 | C12 | C11 | 118.3° | 119.7° |
C12 | C22 | H14 | 119.6° | 120.1° |
C12 | C13 | N1 | 120.2° | 120.0° |
C13 | C12 | C11 | 122.0° | 120.1° |
C13 | N1 | C21 | 119.8° | 120.9° |
C13 | N1 | C14 | 127.4° | 120.9° |
C23 | C9 | C8 | 117.3° | 119.8° |
C23 | C9 | C10 | 117.8° | 120.3° |
C9 | C23 | H15 | 119.3° | 119.9° |
C12 | C11 | C10 | 120.8° | 119.9° |
C12 | C11 | H12 | 119.6° | 120.1° |
N1 | C21 | C20 | 110.5° | 108.5° |
C21 | N1 | C14 | 112.7° | 118.2° |
N1 | C21 | H1 | 109.2° | 109.6° |
N1 | C21 | H2 | 109.2° | 109.7° |
C21 | C20 | N2 | 109.5° | 109.3° |
C20 | C21 | H1 | 109.2° | 109.6° |
C20 | C21 | H2 | 109.2° | 109.7° |
C21 | C20 | H3 | 109.4° | 109.5° |
C21 | C20 | H4 | 109.5° | 109.5° |
N1 | C14 | C15 | 110.8° | 108.3° |
N1 | C14 | H10 | 109.1° | 109.6° |
N1 | C14 | H11 | 109.1° | 109.6° |
C8 | C9 | C10 | 124.7° | 119.8° |
C9 | C8 | C7 | 131.1° | 109.5° |
C9 | C8 | H16 | 103.8° | 109.5° |
C9 | C8 | H17 | 103.8° | 109.5° |
C9 | C10 | C11 | 121.1° | 120.1° |
C9 | C10 | H13 | 119.5° | 119.9° |
O1 | C6 | C7 | 126.7° | 127.0° |
O1 | C6 | C5 | 129.0° | 126.9° |
C6 | O1 | H18 | 109.5° | 114.0° |
C10 | C11 | H12 | 119.6° | 120.0° |
C11 | C10 | H13 | 119.5° | 119.9° |
C8 | C7 | C6 | 125.6° | 124.9° |
C8 | C7 | O3 | 124.3° | 125.0° |
C7 | C8 | H16 | 103.8° | 109.5° |
C7 | C8 | H17 | 103.8° | 109.4° |
C20 | N2 | C15 | 111.8° | 111.3° |
C20 | N2 | C16 | 123.9° | 111.0° |
N2 | C20 | H3 | 109.5° | 109.5° |
N2 | C20 | H4 | 109.5° | 109.5° |
C7 | C6 | C5 | 104.2° | 106.1° |
C6 | C7 | O3 | 109.6° | 110.0° |
C6 | C5 | C4 | 131.7° | 134.3° |
C6 | C5 | C24 | 107.5° | 105.5° |
C7 | O3 | C24 | 107.8° | 111.0° |
C14 | C15 | N2 | 110.3° | 109.2° |
C14 | C15 | H8 | 109.3° | 109.6° |
C14 | C15 | H9 | 109.3° | 109.4° |
C15 | C14 | H10 | 109.1° | 109.8° |
C15 | C14 | H11 | 109.2° | 109.7° |
C15 | N2 | C16 | 124.1° | 111.0° |
N2 | C15 | H8 | 109.2° | 109.5° |
N2 | C15 | H9 | 109.3° | 109.5° |
N2 | C16 | N4 | 116.7° | 119.2° |
N2 | C16 | N3 | 116.8° | 119.2° |
C16 | N4 | C19 | 115.3° | 120.8° |
N4 | C16 | N3 | 126.5° | 121.5° |
N4 | C19 | C18 | 123.5° | 119.2° |
N4 | C19 | H5 | 118.3° | 120.4° |
C4 | C5 | C24 | 120.7° | 120.2° |
C5 | C4 | C3 | 118.5° | 119.9° |
C5 | C4 | H21 | 120.7° | 120.1° |
C5 | C24 | O3 | 110.8° | 107.4° |
C5 | C24 | C1 | 121.0° | 119.2° |
O3 | C24 | C1 | 128.0° | 133.4° |
C16 | N3 | C17 | 115.0° | 120.8° |
C4 | C3 | C2 | 120.9° | 120.5° |
C3 | C4 | H21 | 120.7° | 120.0° |
C4 | C3 | H22 | 119.5° | 119.8° |
C19 | C18 | C17 | 116.1° | 118.6° |
C18 | C19 | H5 | 118.2° | 120.4° |
C19 | C18 | H6 | 121.9° | 120.8° |
C24 | C1 | C2 | 117.6° | 119.6° |
C24 | C1 | C | 124.5° | 120.2° |
N3 | C17 | C18 | 123.5° | 119.2° |
N3 | C17 | H7 | 118.2° | 120.4° |
C3 | C2 | C1 | 121.3° | 120.5° |
C2 | C3 | H22 | 119.6° | 119.7° |
C3 | C2 | H23 | 119.4° | 119.7° |
C17 | C18 | H6 | 121.9° | 120.7° |
C18 | C17 | H7 | 118.3° | 120.4° |
C2 | C1 | C | 117.8° | 120.2° |
C1 | C2 | H23 | 119.4° | 119.8° |
C1 | C | N | 117.9° | 120.0° |
C1 | C | O | 120.3° | 120.0° |
N | C | O | 121.7° | 120.0° |
C | N | H19 | 120.0° | 120.0° |
C | N | H20 | 120.0° | 120.0° |
H1 | C21 | H2 | 109.5° | 109.8° |
H3 | C20 | H4 | 109.5° | 109.6° |
H8 | C15 | H9 | 109.5° | 109.5° |
H10 | C14 | H11 | 109.5° | 109.8° |
H16 | C8 | H17 | 109.5° | 109.4° |
H19 | N | H20 | 120.0° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C13 | C12 | C22 | 59.7° | 130.6° |
O2 | C13 | C12 | N1 | 178.3° | 179.7° |
O2 | C13 | C12 | C11 | 121.6° | 49.2° |
O2 | C13 | N1 | C21 | 2.7° | 175.8° |
O2 | C13 | N1 | C14 | 178.2° | 3.8° |
C23 | C22 | C12 | H14 | 180.0° | 179.9° |
C23 | C22 | C12 | C13 | 177.9° | 180.0° |
C22 | C23 | C9 | H15 | 180.0° | 180.0° |
C23 | C22 | C12 | C11 | 0.9° | 0.2° |
C22 | C23 | C9 | C8 | 173.6° | 180.0° |
C22 | C23 | C9 | C10 | 1.1° | 0.3° |
C22 | C12 | C13 | C11 | 178.8° | 179.8° |
C22 | C12 | C13 | N1 | 118.6° | 49.7° |
C12 | C22 | C23 | C9 | 0.2° | 0.1° |
C22 | C12 | C11 | C10 | 0.2° | 0.2° |
C22 | C12 | C11 | H12 | 179.8° | 179.8° |
C12 | C22 | C23 | H15 | 179.8° | 180.0° |
C12 | C13 | N1 | C21 | 175.6° | 4.4° |
C12 | C13 | N1 | C14 | 0.1° | 175.9° |
C13 | C12 | C11 | C10 | 178.6° | 180.0° |
C13 | C12 | C11 | H12 | 1.4° | 0.0° |
C13 | C12 | C22 | H14 | 2.1° | 0.1° |
N1 | C13 | C12 | C11 | 60.1° | 130.5° |
C13 | N1 | C21 | C14 | 176.1° | 179.6° |
C13 | N1 | C21 | C20 | 129.0° | 128.8° |
C13 | N1 | C14 | C15 | 130.3° | 128.8° |
C13 | N1 | C21 | H1 | 8.8° | 9.2° |
C13 | N1 | C21 | H2 | 110.9° | 111.4° |
C13 | N1 | C14 | H10 | 109.5° | 111.4° |
C13 | N1 | C14 | H11 | 10.1° | 9.2° |
C23 | C9 | C8 | C10 | 174.3° | 179.7° |
C23 | C9 | C10 | C11 | 1.8° | 0.3° |
C23 | C9 | C8 | C7 | 168.5° | 90.0° |
C23 | C9 | C10 | H13 | 178.2° | 179.7° |
C9 | C23 | C22 | H14 | 179.8° | 180.0° |
C23 | C9 | C8 | H16 | 68.7° | 150.0° |
C23 | C9 | C8 | H17 | 45.7° | 30.0° |
C12 | C11 | C10 | C9 | 1.2° | 0.0° |
C12 | C11 | C10 | H12 | 180.0° | 180.0° |
C12 | C11 | C10 | H13 | 178.9° | 180.0° |
C11 | C12 | C22 | H14 | 179.1° | 179.7° |
N1 | C21 | C20 | H1 | 120.2° | 119.6° |
N1 | C21 | C20 | H2 | 120.1° | 119.7° |
N1 | C21 | C20 | N2 | 56.3° | 53.9° |
C21 | N1 | C14 | C15 | 53.9° | 51.6° |
N1 | C21 | H1 | H2 | 119.5° | 120.5° |
N1 | C21 | C20 | H3 | 63.7° | 66.1° |
N1 | C21 | C20 | H4 | 176.3° | 173.8° |
C21 | N1 | C14 | H10 | 66.2° | 68.2° |
C21 | N1 | C14 | H11 | 174.2° | 171.2° |
C20 | C21 | N1 | C14 | 54.9° | 51.5° |
C21 | C20 | N2 | H3 | 120.0° | 120.0° |
C21 | C20 | N2 | H4 | 120.0° | 119.9° |
C21 | C20 | N2 | C15 | 59.0° | 63.1° |
C21 | C20 | N2 | C16 | 125.1° | 172.8° |
C20 | C21 | H1 | H2 | 119.5° | 120.5° |
C21 | C20 | H3 | H4 | 120.0° | 120.1° |
N1 | C14 | C15 | H10 | 120.2° | 119.7° |
N1 | C14 | C15 | H11 | 120.2° | 119.6° |
N1 | C14 | C15 | N2 | 54.5° | 54.1° |
C14 | N1 | C21 | H1 | 175.1° | 171.2° |
C14 | N1 | C21 | H2 | 65.2° | 68.2° |
N1 | C14 | C15 | H8 | 174.6° | 65.9° |
N1 | C14 | C15 | H9 | 65.6° | 174.0° |
N1 | C14 | H10 | H11 | 119.4° | 120.5° |
C8 | C9 | C10 | C11 | 172.5° | 180.0° |
C9 | C8 | C7 | H16 | 122.8° | 120.0° |
C9 | C8 | C7 | H17 | 122.8° | 120.0° |
C9 | C8 | C7 | C6 | 154.4° | 90.3° |
C9 | C8 | C7 | O3 | 34.0° | 90.0° |
C8 | C9 | C10 | H13 | 7.5° | 0.0° |
C8 | C9 | C23 | H15 | 6.4° | 0.0° |
C9 | C8 | H16 | H17 | 110.3° | 120.0° |
C9 | C10 | C11 | H13 | 180.0° | 180.0° |
C10 | C9 | C8 | C7 | 17.2° | 90.3° |
C9 | C10 | C11 | H12 | 178.8° | 179.9° |
C10 | C9 | C23 | H15 | 178.9° | 179.7° |
C10 | C9 | C8 | H16 | 105.6° | 29.7° |
C10 | C9 | C8 | H17 | 140.0° | 149.7° |
O1 | C6 | C7 | C8 | 11.1° | 0.0° |
O1 | C6 | C7 | C5 | 177.7° | 179.9° |
O1 | C6 | C7 | O3 | 176.2° | 179.8° |
O1 | C6 | C5 | C4 | 9.9° | 0.1° |
O1 | C6 | C5 | C24 | 175.3° | 179.8° |
C8 | C7 | C6 | O3 | 172.7° | 179.7° |
C8 | C7 | C6 | C5 | 171.2° | 180.0° |
C8 | C7 | O3 | C24 | 172.7° | 180.0° |
C7 | C8 | H16 | H17 | 110.4° | 119.9° |
C20 | N2 | C15 | C14 | 58.3° | 63.3° |
C20 | N2 | C15 | C16 | 175.9° | 124.1° |
C20 | N2 | C16 | N4 | 5.2° | 0.3° |
C20 | N2 | C16 | N3 | 175.8° | 180.0° |
N2 | C20 | C21 | H1 | 176.5° | 173.5° |
N2 | C20 | C21 | H2 | 63.9° | 65.9° |
N2 | C20 | H3 | H4 | 120.0° | 120.1° |
C20 | N2 | C15 | H8 | 178.4° | 56.8° |
C20 | N2 | C15 | H9 | 61.8° | 176.9° |
C7 | C6 | C5 | C4 | 172.5° | 180.0° |
C7 | C6 | C5 | C24 | 2.3° | 0.2° |
C6 | C7 | O3 | C24 | 0.0° | 0.3° |
C6 | C7 | C8 | H16 | 82.9° | 29.7° |
C6 | C7 | C8 | H17 | 31.6° | 149.7° |
C7 | C6 | O1 | H18 | 180.0° | 90.0° |
C5 | C6 | C7 | O3 | 1.5° | 0.3° |
C6 | C5 | C4 | C24 | 174.2° | 179.7° |
C6 | C5 | C24 | O3 | 2.5° | 0.1° |
C6 | C5 | C4 | C3 | 175.4° | 180.0° |
C6 | C5 | C24 | C1 | 178.3° | 179.8° |
C6 | C5 | C4 | H21 | 4.6° | 0.1° |
C5 | C6 | O1 | H18 | 2.9° | 90.1° |
C7 | O3 | C24 | C5 | 1.5° | 0.1° |
C7 | O3 | C24 | C1 | 177.0° | 179.9° |
O3 | C7 | C8 | H16 | 88.8° | 150.0° |
O3 | C7 | C8 | H17 | 156.8° | 30.0° |
C14 | C15 | N2 | H8 | 120.1° | 120.1° |
C14 | C15 | N2 | H9 | 120.1° | 119.8° |
C14 | C15 | N2 | C16 | 125.8° | 172.6° |
C14 | C15 | H8 | H9 | 119.6° | 120.0° |
C15 | C14 | H10 | H11 | 119.4° | 120.7° |
C15 | N2 | C16 | N4 | 179.4° | 124.6° |
C15 | N2 | C16 | N3 | 0.4° | 55.7° |
C15 | N2 | C20 | H3 | 61.0° | 56.8° |
C15 | N2 | C20 | H4 | 179.0° | 176.9° |
N2 | C15 | H8 | H9 | 119.6° | 120.1° |
N2 | C15 | C14 | H10 | 65.7° | 65.6° |
N2 | C15 | C14 | H11 | 174.7° | 173.6° |
N2 | C16 | N4 | N3 | 178.9° | 179.7° |
N2 | C16 | N4 | C19 | 177.6° | 180.0° |
N2 | C16 | N3 | C17 | 177.5° | 179.8° |
C16 | N2 | C20 | H3 | 114.9° | 67.3° |
C16 | N2 | C20 | H4 | 5.1° | 52.8° |
C16 | N2 | C15 | H8 | 5.7° | 67.3° |
C16 | N2 | C15 | H9 | 114.1° | 52.8° |
C16 | N4 | C19 | C18 | 0.0° | 0.0° |
N4 | C16 | N3 | C17 | 1.4° | 0.5° |
C16 | N4 | C19 | H5 | 180.0° | 179.9° |
C19 | N4 | C16 | N3 | 1.3° | 0.3° |
N4 | C19 | C18 | H5 | 180.0° | 179.9° |
N4 | C19 | C18 | C17 | 1.0° | 0.1° |
N4 | C19 | C18 | H6 | 179.0° | 180.0° |
C4 | C5 | C24 | O3 | 173.0° | 179.9° |
C5 | C4 | C3 | H21 | 180.0° | 179.9° |
C4 | C5 | C24 | C1 | 2.8° | 0.0° |
C5 | C4 | C3 | C2 | 0.7° | 0.3° |
C5 | C4 | C3 | H22 | 179.3° | 180.0° |
C5 | C24 | O3 | C1 | 175.5° | 179.8° |
C24 | C5 | C4 | C3 | 1.1° | 0.3° |
C5 | C24 | C1 | C2 | 2.6° | 0.2° |
C5 | C24 | C1 | C | 175.2° | 179.9° |
C24 | C5 | C4 | H21 | 178.9° | 179.8° |
O3 | C24 | C1 | C2 | 172.5° | 180.0° |
O3 | C24 | C1 | C | 9.7° | 0.1° |
C16 | N3 | C17 | C18 | 0.2° | 0.5° |
C16 | N3 | C17 | H7 | 179.8° | 179.7° |
C4 | C3 | C2 | H22 | 180.0° | 179.7° |
C4 | C3 | C2 | C1 | 0.9° | 0.1° |
C4 | C3 | C2 | H23 | 179.0° | 179.8° |
C19 | C18 | C17 | N3 | 0.9° | 0.2° |
C19 | C18 | C17 | H6 | 180.0° | 179.9° |
C19 | C18 | C17 | H7 | 179.1° | 180.0° |
C24 | C1 | C2 | C3 | 0.7° | 0.1° |
C24 | C1 | C2 | C | 177.9° | 179.9° |
C24 | C1 | C | N | 10.0° | 179.9° |
C24 | C1 | C | O | 166.6° | 0.0° |
C24 | C1 | C2 | H23 | 179.3° | 180.0° |
N3 | C17 | C18 | H7 | 180.0° | 179.8° |
N3 | C17 | C18 | H6 | 179.1° | 179.8° |
C3 | C2 | C1 | H23 | 180.0° | 179.9° |
C3 | C2 | C1 | C | 177.2° | 179.9° |
C2 | C3 | C4 | H21 | 179.3° | 179.8° |
C17 | C18 | C19 | H5 | 179.0° | 180.0° |
C2 | C1 | C | N | 172.2° | 0.0° |
C2 | C1 | C | O | 11.2° | 179.9° |
C1 | C2 | C3 | H22 | 179.1° | 179.8° |
C1 | C | N | O | 176.6° | 179.9° |
C1 | C | N | H19 | 176.5° | 0.1° |
C1 | C | N | H20 | 3.4° | 180.0° |
C | C1 | C2 | H23 | 2.8° | 0.0° |
C | N | H19 | H20 | 180.0° | 179.9° |
O | C | N | H19 | 0.0° | 180.0° |
O | C | N | H20 | 180.0° | 0.1° |
H1 | C21 | C20 | H3 | 56.5° | 53.6° |
H1 | C21 | C20 | H4 | 63.6° | 66.6° |
H2 | C21 | C20 | H3 | 176.1° | 174.2° |
H2 | C21 | C20 | H4 | 56.1° | 54.0° |
H5 | C19 | C18 | H6 | 1.0° | 0.1° |
H6 | C18 | C17 | H7 | 0.9° | 0.1° |
H8 | C15 | C14 | H10 | 54.4° | 174.4° |
H8 | C15 | C14 | H11 | 65.2° | 53.7° |
H9 | C15 | C14 | H10 | 174.2° | 54.4° |
H9 | C15 | C14 | H11 | 54.6° | 66.4° |
H12 | C11 | C10 | H13 | 1.2° | 0.0° |
H14 | C22 | C23 | H15 | 0.2° | 0.1° |
H21 | C4 | C3 | H22 | 0.8° | 0.0° |
H22 | C3 | C2 | H23 | 1.0° | 0.1° |