31K
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C19 | C18 | sing | 1.54Å | 1.54Å | |
C19 | O20 | sing | 1.43Å | 1.43Å | |
C18 | N16 | sing | 1.47Å | 1.46Å | |
O20 | C21 | sing | 1.36Å | 1.37Å | |
N16 | C17 | sing | 1.47Å | 1.46Å | |
N16 | C15 | sing | 1.40Å | 1.39Å | |
C21 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C22 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
C12 | C10 | sing | 1.48Å | 1.48Å | |
C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
C11 | C03 | sing | 1.38Å | 1.42Å | Aromatic |
C10 | C09 | sing | 1.39Å | 1.38Å | Aromatic |
C01 | C03 | sing | 1.51Å | 1.48Å | |
C03 | C04 | doub | 1.39Å | 1.40Å | Aromatic |
C09 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
C04 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
C04 | O05 | sing | 1.36Å | 1.34Å | |
C06 | O07 | sing | 1.36Å | 1.37Å | |
C08 | O07 | sing | 1.43Å | 1.43Å | |
C22 | H1 | sing | 1.08Å | 1.08Å | |
C19 | H2 | sing | 1.09Å | 1.10Å | |
C19 | H3 | sing | 1.09Å | 1.10Å | |
C18 | H4 | sing | 1.09Å | 1.10Å | |
C18 | H5 | sing | 1.09Å | 1.10Å | |
C13 | H6 | sing | 1.08Å | 1.08Å | |
C01 | H7 | sing | 1.09Å | 1.10Å | |
C01 | H8 | sing | 1.09Å | 1.10Å | |
C01 | H9 | sing | 1.09Å | 1.10Å | |
O05 | H10 | sing | 0.97Å | 0.95Å | |
C08 | H11 | sing | 1.09Å | 1.10Å | |
C08 | H12 | sing | 1.09Å | 1.10Å | |
C08 | H13 | sing | 1.09Å | 1.10Å | |
C09 | H14 | sing | 1.08Å | 1.08Å | |
C11 | H15 | sing | 1.08Å | 1.08Å | |
C14 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H18 | sing | 1.09Å | 1.10Å | |
C17 | H19 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C18 | C19 | O20 | 115.2° | 107.8° |
C19 | C18 | N16 | 110.6° | 108.1° |
C18 | C19 | H2 | 108.0° | 109.8° |
C18 | C19 | H3 | 108.0° | 109.8° |
C19 | C18 | H4 | 109.2° | 109.7° |
C19 | C18 | H5 | 109.2° | 109.6° |
C19 | O20 | C21 | 120.7° | 116.7° |
O20 | C19 | H2 | 108.0° | 110.1° |
O20 | C19 | H3 | 108.0° | 109.5° |
C18 | N16 | C17 | 119.6° | 111.0° |
C18 | N16 | C15 | 120.6° | 112.1° |
N16 | C18 | H4 | 109.2° | 110.1° |
N16 | C18 | H5 | 109.2° | 109.5° |
O20 | C21 | C15 | 117.5° | 121.3° |
O20 | C21 | C22 | 121.8° | 118.6° |
C17 | N16 | C15 | 119.7° | 111.0° |
N16 | C17 | H17 | 109.5° | 109.4° |
N16 | C17 | H18 | 109.5° | 109.5° |
N16 | C17 | H19 | 109.5° | 109.5° |
N16 | C15 | C21 | 118.2° | 121.8° |
N16 | C15 | C14 | 120.6° | 118.5° |
C15 | C21 | C22 | 120.7° | 120.0° |
C21 | C15 | C14 | 121.1° | 119.7° |
C21 | C22 | C12 | 119.3° | 120.1° |
C21 | C22 | H1 | 120.3° | 120.0° |
C15 | C14 | C13 | 118.4° | 120.4° |
C15 | C14 | H16 | 120.8° | 119.8° |
C22 | C12 | C13 | 119.2° | 119.8° |
C22 | C12 | C10 | 123.1° | 120.1° |
C12 | C22 | H1 | 120.4° | 119.9° |
C14 | C13 | C12 | 121.2° | 120.0° |
C14 | C13 | H6 | 119.4° | 120.0° |
C13 | C14 | H16 | 120.8° | 119.8° |
C13 | C12 | C10 | 117.6° | 120.1° |
C12 | C13 | H6 | 119.4° | 120.0° |
C12 | C10 | C11 | 124.5° | 120.0° |
C12 | C10 | C09 | 115.8° | 120.1° |
C10 | C11 | C03 | 119.4° | 120.1° |
C11 | C10 | C09 | 119.6° | 119.9° |
C10 | C11 | H15 | 120.3° | 119.9° |
C11 | C03 | C01 | 121.0° | 120.0° |
C11 | C03 | C04 | 119.2° | 120.1° |
C03 | C11 | H15 | 120.3° | 120.0° |
C10 | C09 | C06 | 121.9° | 119.8° |
C10 | C09 | H14 | 119.1° | 120.1° |
C01 | C03 | C04 | 119.8° | 119.9° |
C03 | C01 | H7 | 109.5° | 109.4° |
C03 | C01 | H8 | 109.4° | 109.5° |
C03 | C01 | H9 | 109.5° | 109.5° |
C03 | C04 | C06 | 120.6° | 120.1° |
C03 | C04 | O05 | 118.4° | 119.9° |
C09 | C06 | C04 | 119.2° | 120.0° |
C09 | C06 | O07 | 119.1° | 120.0° |
C06 | C09 | H14 | 119.1° | 120.1° |
C06 | C04 | O05 | 121.0° | 120.0° |
C04 | C06 | O07 | 121.6° | 120.0° |
C04 | O05 | H10 | 109.5° | 114.0° |
C06 | O07 | C08 | 122.1° | 117.0° |
O07 | C08 | H11 | 109.5° | 109.4° |
O07 | C08 | H12 | 109.4° | 109.5° |
O07 | C08 | H13 | 109.5° | 109.5° |
H2 | C19 | H3 | 109.5° | 109.8° |
H4 | C18 | H5 | 109.5° | 109.8° |
H7 | C01 | H8 | 109.5° | 109.5° |
H7 | C01 | H9 | 109.5° | 109.5° |
H8 | C01 | H9 | 109.5° | 109.5° |
H11 | C08 | H12 | 109.4° | 109.5° |
H11 | C08 | H13 | 109.5° | 109.4° |
H12 | C08 | H13 | 109.5° | 109.5° |
H17 | C17 | H18 | 109.5° | 109.5° |
H17 | C17 | H19 | 109.5° | 109.4° |
H18 | C17 | H19 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C18 | C19 | O20 | H2 | 120.8° | 119.8° |
C18 | C19 | O20 | H3 | 120.8° | 119.4° |
C19 | C18 | N16 | H4 | 120.1° | 119.8° |
C19 | C18 | N16 | H5 | 120.2° | 119.4° |
C18 | C19 | O20 | C21 | 32.6° | 45.5° |
C19 | C18 | N16 | C17 | 147.0° | 175.7° |
C19 | C18 | N16 | C15 | 33.0° | 51.0° |
C18 | C19 | H2 | H3 | 117.4° | 120.8° |
C19 | C18 | H4 | H5 | 119.5° | 120.4° |
O20 | C19 | C18 | N16 | 0.5° | 63.7° |
C19 | O20 | C21 | C15 | 33.9° | 14.9° |
C19 | O20 | C21 | C22 | 145.8° | 165.1° |
O20 | C19 | H2 | H3 | 117.4° | 120.7° |
O20 | C19 | C18 | H4 | 120.7° | 56.4° |
O20 | C19 | C18 | H5 | 119.7° | 177.0° |
C18 | N16 | C17 | C15 | 180.0° | 125.4° |
C18 | N16 | C15 | C21 | 34.8° | 20.8° |
C18 | N16 | C15 | C14 | 145.7° | 160.1° |
N16 | C18 | C19 | H2 | 121.4° | 56.2° |
N16 | C18 | C19 | H3 | 120.3° | 177.1° |
N16 | C18 | H4 | H5 | 119.5° | 120.7° |
C18 | N16 | C17 | H17 | 180.0° | 52.8° |
C18 | N16 | C17 | H18 | 60.0° | 172.7° |
C18 | N16 | C17 | H19 | 60.0° | 67.2° |
O20 | C21 | C15 | N16 | 0.1° | 0.7° |
O20 | C21 | C15 | C22 | 179.8° | 180.0° |
O20 | C21 | C15 | C14 | 179.6° | 179.8° |
O20 | C21 | C22 | C12 | 179.4° | 179.8° |
O20 | C21 | C22 | H1 | 0.5° | 0.1° |
C21 | O20 | C19 | H2 | 88.3° | 74.3° |
C21 | O20 | C19 | H3 | 153.4° | 164.9° |
C17 | N16 | C15 | C21 | 145.2° | 145.6° |
C17 | N16 | C15 | C14 | 34.3° | 35.3° |
C17 | N16 | C18 | H4 | 26.8° | 55.9° |
C17 | N16 | C18 | H5 | 92.9° | 64.9° |
N16 | C17 | H17 | H18 | 120.0° | 120.0° |
N16 | C17 | H17 | H19 | 120.0° | 120.0° |
N16 | C17 | H18 | H19 | 120.0° | 120.1° |
N16 | C15 | C21 | C14 | 179.5° | 179.1° |
N16 | C15 | C21 | C22 | 179.9° | 179.3° |
N16 | C15 | C14 | C13 | 179.8° | 179.7° |
C15 | N16 | C18 | H4 | 153.2° | 68.9° |
C15 | N16 | C18 | H5 | 87.1° | 170.3° |
N16 | C15 | C14 | H16 | 0.2° | 0.8° |
C15 | N16 | C17 | H17 | 0.0° | 178.2° |
C15 | N16 | C17 | H18 | 120.0° | 61.8° |
C15 | N16 | C17 | H19 | 120.0° | 58.2° |
C15 | C21 | C22 | C12 | 0.8° | 0.2° |
C21 | C15 | C14 | C13 | 0.3° | 0.6° |
C15 | C21 | C22 | H1 | 179.2° | 179.9° |
C21 | C15 | C14 | H16 | 179.7° | 179.9° |
C22 | C21 | C15 | C14 | 0.6° | 0.3° |
C21 | C22 | C12 | H1 | 180.0° | 179.7° |
C21 | C22 | C12 | C13 | 0.7° | 0.3° |
C21 | C22 | C12 | C10 | 180.0° | 179.7° |
C15 | C14 | C13 | H16 | 180.0° | 179.5° |
C15 | C14 | C13 | C12 | 0.2° | 0.5° |
C15 | C14 | C13 | H6 | 179.7° | 179.5° |
C22 | C12 | C13 | C14 | 0.4° | 0.1° |
C22 | C12 | C13 | C10 | 179.3° | 180.0° |
C22 | C12 | C10 | C11 | 12.7° | 179.7° |
C22 | C12 | C10 | C09 | 167.5° | 0.0° |
C22 | C12 | C13 | H6 | 179.6° | 179.9° |
C14 | C13 | C12 | H6 | 180.0° | 180.0° |
C14 | C13 | C12 | C10 | 179.7° | 180.0° |
C13 | C12 | C10 | C11 | 168.0° | 0.2° |
C13 | C12 | C10 | C09 | 11.7° | 180.0° |
C13 | C12 | C22 | H1 | 179.3° | 179.9° |
C12 | C13 | C14 | H16 | 179.8° | 179.9° |
C12 | C10 | C11 | C09 | 179.8° | 179.8° |
C12 | C10 | C11 | C03 | 179.4° | 179.7° |
C12 | C10 | C09 | C06 | 179.3° | 179.7° |
C10 | C12 | C22 | H1 | 0.1° | 0.0° |
C10 | C12 | C13 | H6 | 0.2° | 0.1° |
C12 | C10 | C09 | H14 | 0.7° | 0.2° |
C12 | C10 | C11 | H15 | 0.6° | 0.2° |
C10 | C11 | C03 | H15 | 180.0° | 180.0° |
C10 | C11 | C03 | C01 | 179.2° | 180.0° |
C10 | C11 | C03 | C04 | 1.2° | 0.0° |
C11 | C10 | C09 | C06 | 0.9° | 0.0° |
C11 | C10 | C09 | H14 | 179.1° | 180.0° |
C03 | C11 | C10 | C09 | 0.4° | 0.0° |
C11 | C03 | C01 | C04 | 178.0° | 179.9° |
C11 | C03 | C04 | C06 | 0.8° | 0.0° |
C11 | C03 | C04 | O05 | 179.2° | 180.0° |
C11 | C03 | C01 | H7 | 91.0° | 90.0° |
C11 | C03 | C01 | H8 | 149.0° | 30.0° |
C11 | C03 | C01 | H9 | 29.0° | 150.0° |
C10 | C09 | C06 | H14 | 180.0° | 180.0° |
C10 | C09 | C06 | C04 | 1.3° | 0.0° |
C10 | C09 | C06 | O07 | 179.6° | 180.0° |
C09 | C10 | C11 | H15 | 179.6° | 180.0° |
C01 | C03 | C04 | C06 | 178.8° | 179.9° |
C01 | C03 | C04 | O05 | 1.2° | 0.0° |
C03 | C01 | H7 | H8 | 120.0° | 120.0° |
C03 | C01 | H7 | H9 | 120.0° | 120.0° |
C03 | C01 | H8 | H9 | 120.0° | 120.0° |
C01 | C03 | C11 | H15 | 0.8° | 0.1° |
C03 | C04 | C06 | C09 | 0.4° | 0.0° |
C03 | C04 | C06 | O05 | 180.0° | 180.0° |
C03 | C04 | C06 | O07 | 179.5° | 180.0° |
C04 | C03 | C01 | H7 | 91.0° | 90.0° |
C04 | C03 | C01 | H8 | 29.0° | 150.0° |
C04 | C03 | C01 | H9 | 149.0° | 30.0° |
C03 | C04 | O05 | H10 | 180.0° | 90.0° |
C04 | C03 | C11 | H15 | 178.8° | 180.0° |
C09 | C06 | C04 | O07 | 179.0° | 180.0° |
C09 | C06 | C04 | O05 | 179.5° | 180.0° |
C09 | C06 | O07 | C08 | 63.4° | 0.0° |
C04 | C06 | O07 | C08 | 117.6° | 180.0° |
C06 | C04 | O05 | H10 | 0.0° | 90.0° |
C04 | C06 | C09 | H14 | 178.7° | 180.0° |
O05 | C04 | C06 | O07 | 0.5° | 0.0° |
C06 | O07 | C08 | H11 | 180.0° | 60.0° |
C06 | O07 | C08 | H12 | 60.0° | 180.0° |
C06 | O07 | C08 | H13 | 60.0° | 59.9° |
O07 | C06 | C09 | H14 | 0.4° | 0.0° |
O07 | C08 | H11 | H12 | 120.0° | 120.0° |
O07 | C08 | H11 | H13 | 120.0° | 120.0° |
O07 | C08 | H12 | H13 | 120.0° | 120.1° |
H2 | C19 | C18 | H4 | 118.5° | 176.3° |
H2 | C19 | C18 | H5 | 1.2° | 63.1° |
H3 | C19 | C18 | H4 | 0.2° | 62.8° |
H3 | C19 | C18 | H5 | 119.5° | 57.7° |
H6 | C13 | C14 | H16 | 0.3° | 0.1° |
H7 | C01 | H8 | H9 | 120.0° | 120.0° |
H11 | C08 | H12 | H13 | 120.0° | 119.9° |
H17 | C17 | H18 | H19 | 120.0° | 120.0° |