4V3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O09 | C01 | sing | 1.43Å | 1.46Å | |
O14 | C16 | sing | 1.45Å | 1.40Å | |
O14 | C13 | sing | 1.35Å | 1.35Å | |
O08 | C06 | sing | 1.43Å | 1.44Å | |
C01 | C06 | sing | 1.53Å | 1.52Å | |
C01 | C02 | sing | 1.53Å | 1.54Å | |
N07 | C13 | sing | 1.35Å | 1.35Å | |
N07 | C02 | sing | 1.46Å | 1.46Å | |
C16 | C17 | sing | 1.51Å | 1.54Å | |
C13 | O15 | doub | 1.22Å | 1.22Å | |
C06 | C05 | sing | 1.53Å | 1.54Å | |
C02 | C03 | sing | 1.53Å | 1.54Å | |
O27 | S21 | doub | 1.42Å | 1.44Å | |
C17 | C18 | doub | 1.32Å | 1.33Å | |
C17 | S21 | sing | 1.78Å | 1.76Å | |
C18 | C19 | sing | 1.47Å | 1.46Å | |
C05 | O04 | sing | 1.43Å | 1.48Å | |
C05 | C10 | sing | 1.53Å | 1.55Å | |
C03 | O04 | sing | 1.43Å | 1.43Å | |
C03 | O11 | sing | 1.43Å | 1.33Å | |
S21 | O26 | doub | 1.42Å | 1.44Å | |
S21 | C20 | sing | 1.77Å | 1.75Å | |
C10 | O12 | sing | 1.43Å | 1.43Å | |
C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
C19 | C22 | sing | 1.41Å | 1.40Å | Aromatic |
C20 | C25 | sing | 1.37Å | 1.40Å | Aromatic |
C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
C25 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C01 | H3 | sing | 1.09Å | 1.10Å | |
C02 | H4 | sing | 1.09Å | 1.10Å | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C05 | H6 | sing | 1.09Å | 1.10Å | |
C06 | H7 | sing | 1.09Å | 1.10Å | |
N07 | H8 | sing | 0.97Å | 1.00Å | |
O08 | H9 | sing | 0.97Å | 0.95Å | |
O09 | H10 | sing | 0.97Å | 0.95Å | |
O11 | H11 | sing | 0.97Å | 0.95Å | |
O12 | H12 | sing | 0.97Å | 0.95Å | |
C16 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.08Å | 1.08Å | |
C22 | H16 | sing | 1.08Å | 1.08Å | |
C23 | H17 | sing | 1.08Å | 1.08Å | |
C24 | H18 | sing | 1.08Å | 1.08Å | |
C25 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O09 | C01 | C06 | 109.7° | 109.6° |
O09 | C01 | C02 | 109.4° | 109.6° |
O09 | C01 | H3 | 109.8° | 109.6° |
C01 | O09 | H10 | 109.5° | 114.0° |
C16 | O14 | C13 | 112.9° | 117.0° |
O14 | C16 | C17 | 109.2° | 109.5° |
O14 | C16 | H13 | 109.5° | 109.4° |
O14 | C16 | H14 | 109.5° | 109.5° |
O14 | C13 | N07 | 112.1° | 120.0° |
O14 | C13 | O15 | 122.2° | 120.0° |
O08 | C06 | C01 | 109.5° | 109.5° |
O08 | C06 | C05 | 109.3° | 109.5° |
O08 | C06 | H7 | 109.8° | 109.5° |
C06 | O08 | H9 | 109.5° | 114.0° |
C06 | C01 | C02 | 110.1° | 109.0° |
C01 | C06 | C05 | 111.0° | 109.2° |
C06 | C01 | H3 | 109.0° | 109.5° |
C01 | C06 | H7 | 108.7° | 109.5° |
C01 | C02 | N07 | 109.3° | 109.5° |
C01 | C02 | C03 | 108.2° | 109.2° |
C02 | C01 | H3 | 108.8° | 109.5° |
C01 | C02 | H4 | 109.1° | 109.5° |
C13 | N07 | C02 | 121.5° | 120.0° |
N07 | C13 | O15 | 125.3° | 120.0° |
C13 | N07 | H8 | 119.2° | 119.9° |
N07 | C02 | C03 | 110.8° | 109.6° |
N07 | C02 | H4 | 110.2° | 109.5° |
C02 | N07 | H8 | 119.3° | 120.0° |
C16 | C17 | C18 | 129.5° | 128.1° |
C16 | C17 | S21 | 118.4° | 128.0° |
C17 | C16 | H13 | 109.5° | 109.5° |
C17 | C16 | H14 | 109.5° | 109.5° |
C06 | C05 | O04 | 111.5° | 109.4° |
C06 | C05 | C10 | 113.0° | 109.5° |
C06 | C05 | H6 | 108.3° | 109.5° |
C05 | C06 | H7 | 108.5° | 109.6° |
C02 | C03 | O04 | 109.2° | 109.4° |
C02 | C03 | O11 | 111.6° | 109.5° |
C03 | C02 | H4 | 109.1° | 109.5° |
C02 | C03 | H5 | 107.6° | 109.5° |
O27 | S21 | C17 | 110.7° | 107.7° |
O27 | S21 | O26 | 117.3° | 124.3° |
O27 | S21 | C20 | 112.0° | 107.6° |
C18 | C17 | S21 | 111.7° | 103.9° |
C17 | C18 | C19 | 112.6° | 119.3° |
C17 | C18 | H15 | 123.7° | 120.4° |
C17 | S21 | O26 | 111.3° | 107.7° |
C17 | S21 | C20 | 91.7° | 98.7° |
C18 | C19 | C20 | 112.7° | 114.4° |
C18 | C19 | C22 | 128.9° | 128.7° |
C19 | C18 | H15 | 123.7° | 120.4° |
O04 | C05 | C10 | 106.7° | 109.5° |
C05 | O04 | C03 | 113.4° | 114.1° |
O04 | C05 | H6 | 109.1° | 109.5° |
C05 | C10 | O12 | 111.0° | 109.5° |
C05 | C10 | H1 | 109.1° | 109.5° |
C05 | C10 | H2 | 109.1° | 109.5° |
C10 | C05 | H6 | 108.2° | 109.5° |
O04 | C03 | O11 | 108.8° | 109.5° |
O04 | C03 | H5 | 109.0° | 109.5° |
O11 | C03 | H5 | 110.6° | 109.5° |
C03 | O11 | H11 | 109.5° | 114.0° |
O26 | S21 | C20 | 110.9° | 107.8° |
S21 | C20 | C19 | 109.9° | 103.7° |
S21 | C20 | C25 | 128.7° | 133.9° |
O12 | C10 | H1 | 109.1° | 109.5° |
O12 | C10 | H2 | 109.0° | 109.4° |
C10 | O12 | H12 | 109.5° | 114.1° |
C20 | C19 | C22 | 118.4° | 116.9° |
C19 | C20 | C25 | 121.4° | 122.3° |
C19 | C22 | C23 | 120.8° | 120.6° |
C19 | C22 | H16 | 119.6° | 119.7° |
C20 | C25 | C24 | 120.0° | 119.8° |
C20 | C25 | H19 | 120.0° | 120.1° |
C22 | C23 | C24 | 120.2° | 121.0° |
C23 | C22 | H16 | 119.6° | 119.7° |
C22 | C23 | H17 | 119.9° | 119.5° |
C25 | C24 | C23 | 119.2° | 119.3° |
C25 | C24 | H18 | 120.4° | 120.3° |
C24 | C25 | H19 | 120.0° | 120.1° |
C24 | C23 | H17 | 119.9° | 119.5° |
C23 | C24 | H18 | 120.4° | 120.3° |
H1 | C10 | H2 | 109.5° | 109.5° |
H13 | C16 | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O09 | C01 | C06 | O08 | 65.5° | 63.2° |
O09 | C01 | C06 | C02 | 120.5° | 119.9° |
O09 | C01 | C06 | H3 | 120.2° | 120.3° |
O09 | C01 | C02 | H3 | 120.0° | 120.3° |
O09 | C01 | C02 | N07 | 60.1° | 63.2° |
O09 | C01 | C06 | C05 | 173.7° | 176.8° |
O09 | C01 | C02 | C03 | 179.1° | 176.8° |
O09 | C01 | C02 | H4 | 60.5° | 56.9° |
O09 | C01 | C06 | H7 | 54.4° | 56.9° |
C16 | O14 | C13 | N07 | 175.9° | 179.9° |
O14 | C16 | C17 | H13 | 120.0° | 119.9° |
O14 | C16 | C17 | H14 | 120.0° | 120.1° |
C16 | O14 | C13 | O15 | 2.2° | 0.1° |
O14 | C16 | C17 | C18 | 16.0° | 0.1° |
O14 | C16 | C17 | S21 | 171.4° | 179.7° |
O14 | C16 | H13 | H14 | 120.1° | 120.0° |
O14 | C13 | N07 | O15 | 173.4° | 180.0° |
O14 | C13 | N07 | C02 | 176.5° | 179.9° |
C13 | O14 | C16 | C17 | 81.6° | 180.0° |
O14 | C13 | N07 | H8 | 3.5° | 0.0° |
C13 | O14 | C16 | H13 | 38.4° | 60.0° |
C13 | O14 | C16 | H14 | 158.4° | 59.9° |
O08 | C06 | C01 | C05 | 120.8° | 119.9° |
O08 | C06 | C01 | H7 | 119.9° | 120.1° |
O08 | C06 | C01 | C02 | 174.0° | 176.9° |
O08 | C06 | C05 | H7 | 119.7° | 120.2° |
O08 | C06 | C05 | O04 | 171.3° | 177.5° |
O08 | C06 | C05 | C10 | 68.5° | 62.5° |
O08 | C06 | C01 | H3 | 54.8° | 57.1° |
O08 | C06 | C05 | H6 | 51.3° | 57.5° |
C06 | C01 | C02 | H3 | 119.4° | 119.8° |
C06 | C01 | C02 | N07 | 179.2° | 176.9° |
C01 | C06 | C05 | H7 | 119.4° | 119.9° |
C06 | C01 | C02 | C03 | 58.4° | 57.0° |
C01 | C06 | C05 | O04 | 50.4° | 57.6° |
C01 | C06 | C05 | C10 | 170.5° | 177.6° |
C06 | C01 | C02 | H4 | 60.2° | 63.0° |
C01 | C06 | C05 | H6 | 69.7° | 62.4° |
C01 | C06 | O08 | H9 | 180.0° | 180.0° |
C06 | C01 | O09 | H10 | 180.0° | 60.0° |
C01 | C02 | N07 | C13 | 130.3° | 155.0° |
C01 | C02 | N07 | C03 | 119.2° | 119.7° |
C01 | C02 | N07 | H4 | 119.9° | 120.1° |
C02 | C01 | C06 | C05 | 53.2° | 57.0° |
C01 | C02 | C03 | H4 | 118.6° | 119.9° |
C01 | C02 | C03 | O04 | 62.0° | 57.6° |
C01 | C02 | C03 | O11 | 177.7° | 177.6° |
C01 | C02 | C03 | H5 | 56.2° | 62.4° |
C02 | C01 | C06 | H7 | 66.1° | 63.0° |
C01 | C02 | N07 | H8 | 49.7° | 25.0° |
C02 | C01 | O09 | H10 | 59.1° | 179.6° |
C13 | N07 | C02 | H8 | 180.0° | 179.9° |
C13 | N07 | C02 | C03 | 110.5° | 85.3° |
C13 | N07 | C02 | H4 | 10.4° | 34.9° |
C02 | N07 | C13 | O15 | 3.0° | 0.1° |
N07 | C02 | C03 | H4 | 121.5° | 120.2° |
N07 | C02 | C03 | O04 | 178.1° | 177.5° |
N07 | C02 | C03 | O11 | 57.8° | 62.5° |
N07 | C02 | C01 | H3 | 59.9° | 57.1° |
N07 | C02 | C03 | H5 | 63.7° | 57.5° |
C16 | C17 | S21 | O27 | 69.9° | 68.1° |
C16 | C17 | C18 | S21 | 173.0° | 179.8° |
C16 | C17 | C18 | C19 | 174.6° | 180.0° |
C16 | C17 | S21 | O26 | 62.5° | 68.2° |
C16 | C17 | S21 | C20 | 175.8° | 179.9° |
C17 | C16 | H13 | H14 | 120.1° | 120.1° |
C16 | C17 | C18 | H15 | 5.5° | 0.1° |
O15 | C13 | N07 | H8 | 177.0° | 180.0° |
C06 | C05 | O04 | C10 | 123.8° | 120.0° |
C06 | C05 | O04 | H6 | 119.6° | 120.0° |
C06 | C05 | C10 | H6 | 119.9° | 120.1° |
C06 | C05 | O04 | C03 | 55.8° | 61.2° |
C06 | C05 | C10 | O12 | 49.7° | 175.1° |
C06 | C05 | C10 | H1 | 169.9° | 55.1° |
C06 | C05 | C10 | H2 | 70.5° | 64.9° |
C05 | C06 | C01 | H3 | 66.0° | 62.9° |
C05 | C06 | O08 | H9 | 58.2° | 60.3° |
C02 | C03 | O04 | C05 | 61.5° | 61.2° |
C02 | C03 | O04 | O11 | 122.0° | 120.0° |
C02 | C03 | O04 | H5 | 117.3° | 120.0° |
C02 | C03 | O11 | H5 | 119.7° | 120.0° |
C03 | C02 | C01 | H3 | 60.9° | 62.9° |
C03 | C02 | N07 | H8 | 69.5° | 94.7° |
C02 | C03 | O11 | H11 | 180.0° | 180.0° |
O27 | S21 | C17 | C18 | 104.0° | 112.1° |
O27 | S21 | C17 | O26 | 132.4° | 136.3° |
O27 | S21 | C17 | C20 | 114.3° | 111.7° |
O27 | S21 | O26 | C20 | 130.5° | 127.2° |
O27 | S21 | C20 | C19 | 108.0° | 112.2° |
O27 | S21 | C20 | C25 | 72.9° | 68.2° |
C17 | C18 | C19 | H15 | 180.0° | 179.9° |
C18 | C17 | S21 | O26 | 123.7° | 111.6° |
C18 | C17 | S21 | C20 | 10.4° | 0.3° |
C17 | C18 | C19 | C20 | 8.6° | 0.1° |
C17 | C18 | C19 | C22 | 172.2° | 180.0° |
C18 | C17 | C16 | H13 | 136.0° | 120.0° |
C18 | C17 | C16 | H14 | 103.9° | 120.0° |
S21 | C17 | C18 | C19 | 12.5° | 0.2° |
C17 | S21 | O26 | C20 | 100.6° | 105.6° |
C17 | S21 | C20 | C19 | 5.2° | 0.4° |
C17 | S21 | C20 | C25 | 174.0° | 180.0° |
S21 | C17 | C16 | H13 | 51.4° | 59.8° |
S21 | C17 | C16 | H14 | 68.7° | 60.2° |
S21 | C17 | C18 | H15 | 167.5° | 179.7° |
C18 | C19 | C20 | S21 | 0.6° | 0.3° |
C18 | C19 | C20 | C22 | 179.3° | 179.9° |
C18 | C19 | C20 | C25 | 179.9° | 180.0° |
C18 | C19 | C22 | C23 | 179.6° | 179.9° |
C18 | C19 | C22 | H16 | 0.4° | 0.1° |
O04 | C05 | C10 | H6 | 117.3° | 120.0° |
C05 | O04 | C03 | O11 | 176.4° | 178.8° |
O04 | C05 | C10 | O12 | 73.2° | 65.0° |
O04 | C05 | C10 | H1 | 47.1° | 175.0° |
O04 | C05 | C10 | H2 | 166.6° | 55.0° |
C05 | O04 | C03 | H5 | 55.8° | 58.8° |
O04 | C05 | C06 | H7 | 69.0° | 62.3° |
C10 | C05 | O04 | C03 | 179.6° | 178.8° |
C05 | C10 | O12 | H1 | 120.3° | 120.0° |
C05 | C10 | O12 | H2 | 120.2° | 120.0° |
C05 | C10 | H1 | H2 | 119.3° | 120.0° |
C10 | C05 | C06 | H7 | 51.1° | 57.7° |
C05 | C10 | O12 | H12 | 180.0° | 180.0° |
O04 | C03 | O11 | H5 | 119.7° | 120.0° |
O04 | C03 | C02 | H4 | 56.6° | 62.3° |
C03 | O04 | C05 | H6 | 63.8° | 58.8° |
O04 | C03 | O11 | H11 | 59.4° | 60.1° |
O11 | C03 | C02 | H4 | 63.7° | 57.7° |
O26 | S21 | C20 | C19 | 118.8° | 111.5° |
O26 | S21 | C20 | C25 | 60.4° | 68.1° |
S21 | C20 | C19 | C25 | 179.3° | 179.7° |
S21 | C20 | C19 | C22 | 179.9° | 179.8° |
S21 | C20 | C25 | C24 | 179.9° | 179.7° |
S21 | C20 | C25 | H19 | 0.1° | 0.3° |
O12 | C10 | H1 | H2 | 119.2° | 120.0° |
O12 | C10 | C05 | H6 | 169.6° | 55.0° |
C20 | C19 | C22 | C23 | 0.5° | 0.0° |
C19 | C20 | C25 | C24 | 0.8° | 0.1° |
C20 | C19 | C18 | H15 | 171.3° | 180.0° |
C20 | C19 | C22 | H16 | 179.6° | 179.9° |
C19 | C20 | C25 | H19 | 179.2° | 179.9° |
C22 | C19 | C20 | C25 | 0.8° | 0.1° |
C19 | C22 | C23 | H16 | 180.0° | 180.0° |
C19 | C22 | C23 | C24 | 0.0° | 0.0° |
C22 | C19 | C18 | H15 | 7.8° | 0.1° |
C19 | C22 | C23 | H17 | 180.0° | 180.0° |
C20 | C25 | C24 | H19 | 180.0° | 180.0° |
C20 | C25 | C24 | C23 | 0.4° | 0.1° |
C20 | C25 | C24 | H18 | 179.6° | 179.9° |
C22 | C23 | C24 | C25 | 0.0° | 0.0° |
C22 | C23 | C24 | H17 | 180.0° | 180.0° |
C22 | C23 | C24 | H18 | 180.0° | 180.0° |
C25 | C24 | C23 | H18 | 180.0° | 180.0° |
C25 | C24 | C23 | H17 | 180.0° | 180.0° |
C24 | C23 | C22 | H16 | 180.0° | 180.0° |
C23 | C24 | C25 | H19 | 179.6° | 179.9° |
H1 | C10 | C05 | H6 | 70.2° | 65.0° |
H1 | C10 | O12 | H12 | 59.7° | 60.0° |
H2 | C10 | C05 | H6 | 49.4° | 175.0° |
H2 | C10 | O12 | H12 | 59.8° | 60.0° |
H3 | C01 | C02 | H4 | 179.5° | 177.2° |
H3 | C01 | C06 | H7 | 174.7° | 177.2° |
H3 | C01 | O09 | H10 | 60.3° | 60.2° |
H4 | C02 | C03 | H5 | 174.8° | 177.7° |
H4 | C02 | N07 | H8 | 169.6° | 145.2° |
H5 | C03 | O11 | H11 | 60.3° | 60.0° |
H6 | C05 | C06 | H7 | 170.9° | 177.7° |
H7 | C06 | O08 | H9 | 60.7° | 59.9° |
H16 | C22 | C23 | H17 | 0.0° | 0.0° |
H17 | C23 | C24 | H18 | 0.0° | 0.0° |
H18 | C24 | C25 | H19 | 0.4° | 0.0° |