UDW
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
C24 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
C05 | C06 | sing | 1.51Å | 1.53Å | |
C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | N07 | sing | 1.47Å | 1.45Å | |
C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
C03 | S02 | sing | 1.76Å | 1.82Å | |
N07 | C08 | sing | 1.39Å | 1.46Å | |
C19 | C20 | sing | 1.53Å | 1.54Å | |
C19 | C18 | sing | 1.53Å | 1.53Å | |
C20 | N13 | sing | 1.47Å | 1.45Å | |
C21 | C08 | doub | 1.39Å | 1.36Å | Aromatic |
C21 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
C08 | N09 | sing | 1.33Å | 1.32Å | Aromatic |
C18 | C15 | sing | 1.53Å | 1.52Å | |
N01 | S02 | sing | 1.66Å | 1.71Å | |
S02 | O25 | doub | 1.42Å | 1.47Å | |
S02 | O26 | doub | 1.42Å | 1.47Å | |
N13 | C12 | sing | 1.39Å | 1.45Å | |
N13 | C14 | sing | 1.47Å | 1.45Å | |
C12 | N11 | doub | 1.33Å | 1.32Å | Aromatic |
N09 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
C14 | C15 | sing | 1.53Å | 1.52Å | |
C15 | C16 | sing | 1.53Å | 1.53Å | |
N11 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
C16 | O17 | sing | 1.43Å | 1.40Å | |
C10 | H1 | sing | 1.08Å | 1.08Å | |
C15 | H2 | sing | 1.09Å | 1.10Å | |
C20 | H3 | sing | 1.09Å | 1.10Å | |
C20 | H4 | sing | 1.09Å | 1.10Å | |
C21 | H5 | sing | 1.08Å | 1.08Å | |
C22 | H6 | sing | 1.08Å | 1.08Å | |
C24 | H7 | sing | 1.08Å | 1.08Å | |
C04 | H8 | sing | 1.08Å | 1.08Å | |
C06 | H9 | sing | 1.09Å | 1.10Å | |
C06 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C16 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å | |
C19 | H17 | sing | 1.09Å | 1.10Å | |
C19 | H18 | sing | 1.09Å | 1.10Å | |
C23 | H19 | sing | 1.08Å | 1.08Å | |
N01 | H20 | sing | 0.97Å | 1.00Å | |
N01 | H21 | sing | 0.97Å | 1.00Å | |
N07 | H22 | sing | 0.97Å | 1.00Å | |
O17 | H23 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C22 | C23 | C24 | 119.9° | 120.0° |
C23 | C22 | C05 | 120.2° | 120.0° |
C23 | C22 | H6 | 119.9° | 120.0° |
C22 | C23 | H19 | 120.1° | 120.0° |
C23 | C24 | C03 | 120.2° | 120.0° |
C23 | C24 | H7 | 119.9° | 120.0° |
C24 | C23 | H19 | 120.0° | 120.0° |
C22 | C05 | C06 | 119.1° | 119.9° |
C22 | C05 | C04 | 119.8° | 120.0° |
C05 | C22 | H6 | 119.9° | 120.0° |
C24 | C03 | C04 | 119.9° | 120.0° |
C24 | C03 | S02 | 119.2° | 120.0° |
C03 | C24 | H7 | 119.9° | 120.0° |
C06 | C05 | C04 | 121.1° | 120.0° |
C05 | C06 | N07 | 111.0° | 109.5° |
C05 | C06 | H9 | 109.1° | 109.4° |
C05 | C06 | H10 | 109.1° | 109.5° |
C05 | C04 | C03 | 120.0° | 120.0° |
C05 | C04 | H8 | 120.0° | 120.0° |
C06 | N07 | C08 | 121.7° | 120.0° |
N07 | C06 | H9 | 109.1° | 109.5° |
N07 | C06 | H10 | 109.1° | 109.5° |
C06 | N07 | H22 | 106.3° | 120.0° |
C04 | C03 | S02 | 120.9° | 120.0° |
C03 | C04 | H8 | 120.0° | 120.0° |
C03 | S02 | N01 | 111.7° | 107.2° |
C03 | S02 | O25 | 109.2° | 106.4° |
C03 | S02 | O26 | 111.5° | 106.4° |
N07 | C08 | C21 | 121.5° | 120.5° |
N07 | C08 | N09 | 118.6° | 120.5° |
C08 | N07 | H22 | 106.3° | 120.0° |
C20 | C19 | C18 | 114.8° | 109.3° |
C19 | C20 | N13 | 113.5° | 109.6° |
C19 | C20 | H3 | 108.4° | 109.4° |
C19 | C20 | H4 | 108.5° | 109.5° |
C20 | C19 | H17 | 108.1° | 109.5° |
C20 | C19 | H18 | 108.1° | 109.5° |
C19 | C18 | C15 | 112.7° | 109.1° |
C19 | C18 | H15 | 108.7° | 109.5° |
C19 | C18 | H16 | 108.7° | 109.6° |
C18 | C19 | H17 | 108.1° | 109.5° |
C18 | C19 | H18 | 108.1° | 109.5° |
C20 | N13 | C12 | 120.0° | 111.0° |
C20 | N13 | C14 | 121.0° | 111.2° |
N13 | C20 | H3 | 108.5° | 109.5° |
N13 | C20 | H4 | 108.4° | 109.5° |
C08 | C21 | C12 | 118.8° | 118.2° |
C21 | C08 | N09 | 119.9° | 119.1° |
C08 | C21 | H5 | 120.6° | 120.9° |
C21 | C12 | N13 | 121.9° | 120.5° |
C21 | C12 | N11 | 120.8° | 119.0° |
C12 | C21 | H5 | 120.6° | 120.8° |
C08 | N09 | C10 | 120.9° | 120.8° |
C18 | C15 | C14 | 108.8° | 109.3° |
C18 | C15 | C16 | 110.2° | 109.5° |
C18 | C15 | H2 | 109.6° | 109.5° |
C15 | C18 | H15 | 108.6° | 109.5° |
C15 | C18 | H16 | 108.7° | 109.5° |
N01 | S02 | O25 | 111.5° | 106.4° |
N01 | S02 | O26 | 110.6° | 106.4° |
S02 | N01 | H20 | 109.5° | 120.0° |
S02 | N01 | H21 | 109.5° | 120.0° |
O25 | S02 | O26 | 101.9° | 123.2° |
C12 | N13 | C14 | 117.4° | 111.0° |
N13 | C12 | N11 | 117.3° | 120.5° |
N13 | C14 | C15 | 110.0° | 109.6° |
N13 | C14 | H11 | 109.3° | 109.4° |
N13 | C14 | H12 | 109.4° | 109.5° |
C12 | N11 | C10 | 120.2° | 120.9° |
N09 | C10 | N11 | 119.5° | 121.9° |
N09 | C10 | H1 | 120.3° | 119.0° |
C14 | C15 | C16 | 109.2° | 109.5° |
C14 | C15 | H2 | 109.6° | 109.5° |
C15 | C14 | H11 | 109.3° | 109.5° |
C15 | C14 | H12 | 109.3° | 109.5° |
C15 | C16 | O17 | 108.6° | 109.5° |
C16 | C15 | H2 | 109.5° | 109.5° |
C15 | C16 | H13 | 109.7° | 109.4° |
C15 | C16 | H14 | 109.7° | 109.4° |
N11 | C10 | H1 | 120.2° | 119.1° |
O17 | C16 | H13 | 109.7° | 109.5° |
O17 | C16 | H14 | 109.7° | 109.5° |
C16 | O17 | H23 | 109.5° | 114.0° |
H3 | C20 | H4 | 109.5° | 109.5° |
H9 | C06 | H10 | 109.5° | 109.5° |
H11 | C14 | H12 | 109.4° | 109.4° |
H13 | C16 | H14 | 109.5° | 109.5° |
H15 | C18 | H16 | 109.5° | 109.6° |
H17 | C19 | H18 | 109.5° | 109.6° |
H20 | N01 | H21 | 109.5° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C22 | C23 | C24 | H19 | 180.0° | 179.9° |
C23 | C22 | C05 | H6 | 180.0° | 179.8° |
C22 | C23 | C24 | C03 | 0.2° | 0.1° |
C23 | C22 | C05 | C06 | 179.7° | 179.7° |
C23 | C22 | C05 | C04 | 0.2° | 0.3° |
C22 | C23 | C24 | H7 | 179.9° | 179.7° |
C24 | C23 | C22 | C05 | 0.1° | 0.0° |
C23 | C24 | C03 | H7 | 180.0° | 179.8° |
C23 | C24 | C03 | C04 | 0.3° | 0.3° |
C23 | C24 | C03 | S02 | 179.8° | 179.8° |
C24 | C23 | C22 | H6 | 179.9° | 179.7° |
C22 | C05 | C06 | C04 | 179.6° | 180.0° |
C22 | C05 | C06 | N07 | 174.9° | 90.0° |
C22 | C05 | C04 | C03 | 0.4° | 0.6° |
C22 | C05 | C04 | H8 | 179.6° | 180.0° |
C22 | C05 | C06 | H9 | 64.8° | 150.0° |
C22 | C05 | C06 | H10 | 54.7° | 30.0° |
C05 | C22 | C23 | H19 | 179.9° | 180.0° |
C24 | C03 | C04 | C05 | 0.4° | 0.6° |
C24 | C03 | C04 | S02 | 179.5° | 180.0° |
C24 | C03 | S02 | N01 | 69.0° | 90.0° |
C24 | C03 | S02 | O25 | 54.7° | 156.5° |
C24 | C03 | S02 | O26 | 166.6° | 23.6° |
C24 | C03 | C04 | H8 | 179.6° | 180.0° |
C03 | C24 | C23 | H19 | 179.9° | 180.0° |
C05 | C06 | N07 | H9 | 120.2° | 119.9° |
C05 | C06 | N07 | H10 | 120.2° | 120.0° |
C06 | C05 | C04 | C03 | 179.9° | 179.4° |
C05 | C06 | N07 | C08 | 87.2° | 180.0° |
C06 | C05 | C22 | H6 | 0.3° | 0.0° |
C06 | C05 | C04 | H8 | 0.1° | 0.0° |
C05 | C06 | H9 | H10 | 119.3° | 120.0° |
C05 | C06 | N07 | H22 | 151.1° | 0.1° |
C04 | C05 | C06 | N07 | 5.5° | 90.0° |
C05 | C04 | C03 | H8 | 180.0° | 179.4° |
C05 | C04 | C03 | S02 | 179.9° | 179.4° |
C04 | C05 | C22 | H6 | 179.8° | 180.0° |
C04 | C05 | C06 | H9 | 114.7° | 30.0° |
C04 | C05 | C06 | H10 | 125.8° | 149.9° |
C06 | N07 | C08 | H22 | 121.7° | 180.0° |
C06 | N07 | C08 | C21 | 13.6° | 0.0° |
C06 | N07 | C08 | N09 | 166.5° | 179.8° |
N07 | C06 | H9 | H10 | 119.3° | 120.1° |
C04 | C03 | S02 | N01 | 111.5° | 90.0° |
C04 | C03 | S02 | O25 | 124.7° | 23.6° |
C04 | C03 | S02 | O26 | 12.9° | 156.5° |
C04 | C03 | C24 | H7 | 179.7° | 179.9° |
C03 | S02 | N01 | O25 | 122.5° | 113.5° |
C03 | S02 | N01 | O26 | 124.9° | 113.5° |
C03 | S02 | O25 | O26 | 118.1° | 122.9° |
S02 | C03 | C24 | H7 | 0.2° | 0.0° |
S02 | C03 | C04 | H8 | 0.1° | 0.0° |
C03 | S02 | N01 | H20 | 180.0° | 0.0° |
C03 | S02 | N01 | H21 | 60.0° | 179.9° |
N07 | C08 | C21 | N09 | 179.9° | 179.8° |
N07 | C08 | C21 | C12 | 180.0° | 180.0° |
N07 | C08 | N09 | C10 | 180.0° | 179.7° |
N07 | C08 | C21 | H5 | 0.0° | 0.3° |
C08 | N07 | C06 | H9 | 33.0° | 60.1° |
C08 | N07 | C06 | H10 | 152.6° | 60.0° |
C20 | C19 | C18 | H17 | 120.8° | 119.9° |
C20 | C19 | C18 | H18 | 120.8° | 120.0° |
C19 | C20 | N13 | H3 | 120.6° | 120.0° |
C19 | C20 | N13 | H4 | 120.6° | 120.0° |
C20 | C19 | C18 | C15 | 2.4° | 57.7° |
C19 | C20 | N13 | C12 | 166.8° | 174.2° |
C19 | C20 | N13 | C14 | 28.0° | 61.7° |
C19 | C20 | H3 | H4 | 118.2° | 119.9° |
C20 | C19 | C18 | H15 | 122.9° | 177.5° |
C20 | C19 | C18 | H16 | 118.0° | 62.2° |
C20 | C19 | H17 | H18 | 117.6° | 120.1° |
C18 | C19 | C20 | N13 | 37.7° | 59.2° |
C19 | C18 | C15 | H15 | 120.5° | 119.9° |
C19 | C18 | C15 | H16 | 120.5° | 120.0° |
C19 | C18 | C15 | C14 | 51.9° | 57.7° |
C19 | C18 | C15 | C16 | 171.6° | 62.3° |
C19 | C18 | C15 | H2 | 67.9° | 177.6° |
C18 | C19 | C20 | H3 | 158.3° | 179.2° |
C18 | C19 | C20 | H4 | 82.9° | 60.8° |
C19 | C18 | H15 | H16 | 118.5° | 120.2° |
C18 | C19 | H17 | H18 | 117.6° | 120.1° |
C20 | N13 | C12 | C21 | 23.9° | 56.1° |
C20 | N13 | C12 | C14 | 165.8° | 124.2° |
C20 | N13 | C12 | N11 | 155.8° | 123.7° |
C20 | N13 | C14 | C15 | 22.0° | 61.7° |
N13 | C20 | H3 | H4 | 118.2° | 120.0° |
C20 | N13 | C14 | H11 | 98.1° | 58.3° |
C20 | N13 | C14 | H12 | 142.1° | 178.3° |
N13 | C20 | C19 | H17 | 158.4° | 179.1° |
N13 | C20 | C19 | H18 | 83.1° | 60.8° |
C08 | C21 | C12 | H5 | 180.0° | 179.8° |
C08 | C21 | C12 | N13 | 179.8° | 180.0° |
C08 | C21 | C12 | N11 | 0.2° | 0.2° |
C21 | C08 | N09 | C10 | 0.1° | 0.0° |
C21 | C08 | N07 | H22 | 108.1° | 180.0° |
C12 | C21 | C08 | N09 | 0.1° | 0.2° |
C21 | C12 | N13 | N11 | 179.7° | 179.8° |
C21 | C12 | N13 | C14 | 170.4° | 179.7° |
C21 | C12 | N11 | C10 | 0.4° | 0.0° |
C08 | N09 | C10 | N11 | 0.2° | 0.3° |
C08 | N09 | C10 | H1 | 179.8° | 180.0° |
N09 | C08 | C21 | H5 | 179.9° | 180.0° |
N09 | C08 | N07 | H22 | 71.8° | 0.3° |
C18 | C15 | C14 | N13 | 62.8° | 59.2° |
C18 | C15 | C14 | C16 | 120.3° | 120.0° |
C18 | C15 | C14 | H2 | 119.8° | 120.0° |
C18 | C15 | C16 | H2 | 120.6° | 120.1° |
C18 | C15 | C16 | O17 | 177.0° | 65.1° |
C18 | C15 | C14 | H11 | 57.3° | 60.8° |
C18 | C15 | C14 | H12 | 177.1° | 179.2° |
C18 | C15 | C16 | H13 | 57.2° | 54.9° |
C18 | C15 | C16 | H14 | 63.1° | 174.9° |
C15 | C18 | H15 | H16 | 118.5° | 120.1° |
C15 | C18 | C19 | H17 | 118.3° | 177.6° |
C15 | C18 | C19 | H18 | 123.2° | 62.3° |
N01 | S02 | O25 | O26 | 118.0° | 123.0° |
S02 | N01 | H20 | H21 | 120.0° | 179.9° |
O25 | S02 | N01 | H20 | 57.5° | 113.5° |
O25 | S02 | N01 | H21 | 177.5° | 66.5° |
O26 | S02 | N01 | H20 | 55.1° | 113.5° |
O26 | S02 | N01 | H21 | 64.9° | 66.5° |
C12 | N13 | C14 | C15 | 143.6° | 174.2° |
N13 | C12 | N11 | C10 | 179.9° | 179.7° |
C12 | N13 | C20 | H3 | 46.2° | 54.2° |
C12 | N13 | C20 | H4 | 72.7° | 65.8° |
N13 | C12 | C21 | H5 | 0.2° | 0.3° |
C12 | N13 | C14 | H11 | 96.3° | 65.8° |
C12 | N13 | C14 | H12 | 23.5° | 54.1° |
C14 | N13 | C12 | N11 | 10.0° | 0.5° |
N13 | C14 | C15 | H11 | 120.1° | 119.9° |
N13 | C14 | C15 | H12 | 120.1° | 120.1° |
N13 | C14 | C15 | C16 | 176.9° | 60.8° |
N13 | C14 | C15 | H2 | 57.0° | 179.1° |
C14 | N13 | C20 | H3 | 148.6° | 178.3° |
C14 | N13 | C20 | H4 | 92.6° | 58.4° |
N13 | C14 | H11 | H12 | 119.8° | 120.0° |
C12 | N11 | C10 | N09 | 0.4° | 0.3° |
C12 | N11 | C10 | H1 | 179.6° | 180.0° |
N11 | C12 | C21 | H5 | 179.8° | 180.0° |
N09 | C10 | N11 | H1 | 180.0° | 179.7° |
C14 | C15 | C16 | H2 | 120.0° | 120.1° |
C14 | C15 | C16 | O17 | 63.5° | 175.1° |
C15 | C14 | H11 | H12 | 119.7° | 120.0° |
C14 | C15 | C16 | H13 | 176.6° | 64.9° |
C14 | C15 | C16 | H14 | 56.3° | 55.1° |
C14 | C15 | C18 | H15 | 172.4° | 177.5° |
C14 | C15 | C18 | H16 | 68.6° | 62.3° |
C15 | C16 | O17 | H13 | 119.9° | 120.0° |
C15 | C16 | O17 | H14 | 119.9° | 120.0° |
C16 | C15 | C14 | H11 | 63.0° | 179.3° |
C16 | C15 | C14 | H12 | 56.8° | 59.3° |
C15 | C16 | H13 | H14 | 120.4° | 119.9° |
C16 | C15 | C18 | H15 | 67.9° | 57.6° |
C16 | C15 | C18 | H16 | 51.1° | 177.8° |
C15 | C16 | O17 | H23 | 180.0° | 179.9° |
O17 | C16 | C15 | H2 | 56.4° | 55.0° |
O17 | C16 | H13 | H14 | 120.4° | 120.1° |
H2 | C15 | C14 | H11 | 177.1° | 59.2° |
H2 | C15 | C14 | H12 | 63.1° | 60.8° |
H2 | C15 | C16 | H13 | 63.4° | 175.1° |
H2 | C15 | C16 | H14 | 176.3° | 65.0° |
H2 | C15 | C18 | H15 | 52.6° | 62.5° |
H2 | C15 | C18 | H16 | 171.6° | 57.6° |
H3 | C20 | C19 | H17 | 81.0° | 60.9° |
H3 | C20 | C19 | H18 | 37.5° | 59.3° |
H4 | C20 | C19 | H17 | 37.9° | 59.1° |
H4 | C20 | C19 | H18 | 156.3° | 179.2° |
H6 | C22 | C23 | H19 | 0.1° | 0.2° |
H7 | C24 | C23 | H19 | 0.1° | 0.2° |
H9 | C06 | N07 | H22 | 88.7° | 120.0° |
H10 | C06 | N07 | H22 | 30.9° | 120.0° |
H13 | C16 | O17 | H23 | 60.1° | 60.1° |
H14 | C16 | O17 | H23 | 60.1° | 59.9° |
H15 | C18 | C19 | H17 | 2.1° | 62.5° |
H15 | C18 | C19 | H18 | 116.3° | 57.6° |
H16 | C18 | C19 | H17 | 121.2° | 57.7° |
H16 | C18 | C19 | H18 | 2.7° | 177.8° |