GVR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O28 | C27 | doub | 1.23Å | 1.23Å | |
C27 | N29 | sing | 1.33Å | 1.33Å | |
C27 | C26 | sing | 1.50Å | 1.50Å | |
N29 | O30 | sing | 1.40Å | 1.40Å | |
C26 | C25 | sing | 1.52Å | 1.52Å | |
C26 | N1 | sing | 1.44Å | 1.44Å | |
C25 | C15 | sing | 1.52Å | 1.52Å | |
C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
C15 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C17 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
C20 | C19 | doub | 1.48Å | 1.48Å | Aromatic |
C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
C19 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
C24 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
C23 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
N1 | S2 | sing | 1.58Å | 1.58Å | |
S2 | O13 | doub | 1.43Å | 1.43Å | |
S2 | O14 | doub | 1.43Å | 1.43Å | |
S2 | C3 | sing | 1.62Å | 1.62Å | |
C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
C3 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
C5 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
C8 | C7 | doub | 1.48Å | 1.48Å | Aromatic |
C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
C7 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
N29 | H29 | sing | 1.00Å | 1.00Å | |
C26 | H26 | sing | 1.10Å | 1.10Å | |
O30 | H30 | sing | 0.95Å | 0.95Å | |
C25 | H251 | sing | 1.10Å | 1.10Å | |
C25 | H252 | sing | 1.10Å | 1.10Å | |
N1 | H1 | sing | 1.00Å | 1.00Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O28 | C27 | N29 | 119.6° | 119.6° |
O28 | C27 | C26 | 120.8° | 120.8° |
N29 | C27 | C26 | 119.6° | 119.6° |
C27 | N29 | O30 | 117.1° | 117.1° |
C27 | N29 | H29 | 121.5° | 121.5° |
C27 | C26 | C25 | 111.8° | 111.8° |
C27 | C26 | N1 | 112.3° | 112.3° |
C27 | C26 | H26 | 105.1° | 105.2° |
O30 | N29 | H29 | 121.4° | 121.4° |
N29 | O30 | H30 | 109.5° | 109.5° |
C25 | C26 | N1 | 107.2° | 107.2° |
C26 | C25 | C15 | 111.4° | 111.4° |
C25 | C26 | H26 | 110.5° | 110.4° |
C26 | C25 | H251 | 108.8° | 108.8° |
C26 | C25 | H252 | 108.4° | 108.4° |
C26 | N1 | S2 | 119.3° | 119.3° |
N1 | C26 | H26 | 109.9° | 109.9° |
C26 | N1 | H1 | 106.3° | 106.3° |
C25 | C15 | C16 | 119.8° | 119.8° |
C25 | C15 | C18 | 119.5° | 119.5° |
C15 | C25 | H251 | 108.8° | 108.8° |
C15 | C25 | H252 | 108.4° | 108.4° |
C16 | C15 | C18 | 120.7° | 120.7° |
C15 | C16 | C17 | 120.8° | 120.8° |
C15 | C16 | H16 | 119.6° | 119.6° |
C15 | C18 | C19 | 120.7° | 120.7° |
C15 | C18 | H18 | 119.6° | 119.6° |
C16 | C17 | C20 | 120.1° | 120.1° |
C17 | C16 | H16 | 119.6° | 119.6° |
C16 | C17 | H17 | 120.0° | 120.0° |
C17 | C20 | C21 | 122.0° | 122.0° |
C17 | C20 | C19 | 119.2° | 119.2° |
C20 | C17 | H17 | 119.9° | 119.9° |
C21 | C20 | C19 | 118.7° | 118.7° |
C20 | C21 | C22 | 119.4° | 119.4° |
C20 | C21 | H21 | 120.3° | 120.3° |
C20 | C19 | C24 | 120.0° | 120.0° |
C20 | C19 | C18 | 118.5° | 118.5° |
C21 | C22 | C23 | 121.7° | 121.7° |
C22 | C21 | H21 | 120.3° | 120.3° |
C21 | C22 | H22 | 119.1° | 119.1° |
C24 | C19 | C18 | 121.6° | 121.6° |
C19 | C24 | C23 | 119.4° | 119.4° |
C19 | C24 | H24 | 120.3° | 120.3° |
C19 | C18 | H18 | 119.6° | 119.6° |
C24 | C23 | C22 | 120.7° | 120.7° |
C23 | C24 | H24 | 120.3° | 120.3° |
C24 | C23 | H23 | 119.6° | 119.6° |
C23 | C22 | H22 | 119.1° | 119.1° |
C22 | C23 | H23 | 119.7° | 119.7° |
N1 | S2 | O13 | 109.2° | 109.2° |
N1 | S2 | O14 | 107.8° | 107.8° |
N1 | S2 | C3 | 107.5° | 107.5° |
S2 | N1 | H1 | 106.3° | 106.3° |
O13 | S2 | O14 | 112.4° | 112.4° |
O13 | S2 | C3 | 110.9° | 110.9° |
O14 | S2 | C3 | 108.9° | 108.9° |
S2 | C3 | C4 | 118.1° | 118.1° |
S2 | C3 | C6 | 122.2° | 122.2° |
C4 | C3 | C6 | 119.6° | 119.6° |
C3 | C4 | C5 | 121.6° | 121.6° |
C3 | C4 | H4 | 119.2° | 119.2° |
C3 | C6 | C7 | 120.5° | 120.5° |
C3 | C6 | H6 | 119.7° | 119.7° |
C4 | C5 | C8 | 120.3° | 120.3° |
C5 | C4 | H4 | 119.2° | 119.2° |
C4 | C5 | H5 | 119.8° | 119.8° |
C5 | C8 | C9 | 121.7° | 121.7° |
C5 | C8 | C7 | 118.7° | 118.7° |
C8 | C5 | H5 | 119.8° | 119.8° |
C9 | C8 | C7 | 119.6° | 119.6° |
C8 | C9 | C10 | 120.1° | 120.1° |
C8 | C9 | H9 | 120.0° | 120.0° |
C8 | C7 | C6 | 119.2° | 119.2° |
C8 | C7 | C12 | 118.3° | 118.3° |
C9 | C10 | C11 | 120.6° | 120.6° |
C10 | C9 | H9 | 119.9° | 119.9° |
C9 | C10 | H10 | 119.7° | 119.7° |
C6 | C7 | C12 | 122.5° | 122.5° |
C7 | C6 | H6 | 119.8° | 119.8° |
C7 | C12 | C11 | 120.1° | 120.1° |
C7 | C12 | H12 | 120.0° | 120.0° |
C12 | C11 | C10 | 121.3° | 121.3° |
C11 | C12 | H12 | 120.0° | 120.0° |
C12 | C11 | H11 | 119.3° | 119.3° |
C11 | C10 | H10 | 119.7° | 119.7° |
C10 | C11 | H11 | 119.3° | 119.3° |
H251 | C25 | H252 | 111.0° | 111.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O28 | C27 | N29 | C26 | 179.6° | 179.6° |
O28 | C27 | N29 | O30 | 0.2° | 0.2° |
O28 | C27 | C26 | C25 | 81.4° | 81.4° |
O28 | C27 | C26 | N1 | 158.0° | 158.0° |
O28 | C27 | N29 | H29 | 179.8° | 179.8° |
O28 | C27 | C26 | H26 | 38.5° | 38.5° |
C27 | N29 | O30 | H29 | 180.0° | 180.0° |
N29 | C27 | C26 | C25 | 99.0° | 99.0° |
N29 | C27 | C26 | N1 | 21.6° | 21.6° |
N29 | C27 | C26 | H26 | 141.1° | 141.1° |
C27 | N29 | O30 | H30 | 39.7° | 39.7° |
C26 | C27 | N29 | O30 | 179.4° | 179.4° |
C27 | C26 | C25 | N1 | 123.5° | 123.5° |
C27 | C26 | C25 | H26 | 116.7° | 116.8° |
C27 | C26 | N1 | H26 | 116.7° | 116.7° |
C27 | C26 | C25 | C15 | 166.1° | 166.1° |
C27 | C26 | N1 | S2 | 94.4° | 94.4° |
C26 | C27 | N29 | H29 | 0.6° | 0.6° |
C27 | C26 | C25 | H251 | 46.1° | 46.1° |
C27 | C26 | C25 | H252 | 74.7° | 74.7° |
C27 | C26 | N1 | H1 | 145.6° | 145.6° |
C25 | C26 | N1 | H26 | 120.1° | 120.1° |
C26 | C25 | C15 | H251 | 120.0° | 120.0° |
C26 | C25 | C15 | H252 | 119.2° | 119.2° |
C26 | C25 | C15 | C16 | 117.3° | 117.3° |
C26 | C25 | C15 | C18 | 64.5° | 64.5° |
C25 | C26 | N1 | S2 | 142.4° | 142.4° |
C26 | C25 | H251 | H252 | 119.2° | 119.2° |
C25 | C26 | N1 | H1 | 22.4° | 22.4° |
N1 | C26 | C25 | C15 | 70.4° | 70.4° |
C26 | N1 | S2 | H1 | 120.0° | 120.0° |
C26 | N1 | S2 | O13 | 49.5° | 49.5° |
C26 | N1 | S2 | O14 | 171.8° | 171.8° |
C26 | N1 | S2 | C3 | 70.9° | 70.9° |
N1 | C26 | C25 | H251 | 169.6° | 169.6° |
N1 | C26 | C25 | H252 | 48.8° | 48.8° |
C25 | C15 | C16 | C18 | 178.2° | 178.2° |
C25 | C15 | C16 | C17 | 179.0° | 179.0° |
C25 | C15 | C18 | C19 | 179.2° | 179.2° |
C15 | C25 | C26 | H26 | 49.4° | 49.3° |
C15 | C25 | H251 | H252 | 119.2° | 119.2° |
C25 | C15 | C16 | H16 | 1.0° | 1.0° |
C25 | C15 | C18 | H18 | 0.8° | 0.8° |
C15 | C16 | C17 | H16 | 180.0° | 180.0° |
C15 | C16 | C17 | C20 | 0.6° | 0.6° |
C16 | C15 | C18 | C19 | 1.0° | 1.0° |
C16 | C15 | C25 | H251 | 122.7° | 122.7° |
C16 | C15 | C25 | H252 | 1.9° | 1.9° |
C16 | C15 | C18 | H18 | 179.0° | 179.0° |
C15 | C16 | C17 | H17 | 179.4° | 179.4° |
C18 | C15 | C16 | C17 | 0.9° | 0.9° |
C15 | C18 | C19 | C20 | 0.8° | 0.8° |
C15 | C18 | C19 | C24 | 179.6° | 179.6° |
C15 | C18 | C19 | H18 | 180.0° | 180.0° |
C18 | C15 | C25 | H251 | 55.5° | 55.5° |
C18 | C15 | C25 | H252 | 176.3° | 176.3° |
C18 | C15 | C16 | H16 | 179.1° | 179.1° |
C16 | C17 | C20 | H17 | 180.0° | 180.0° |
C16 | C17 | C20 | C21 | 179.9° | 179.9° |
C16 | C17 | C20 | C19 | 0.4° | 0.4° |
C17 | C20 | C21 | C19 | 179.5° | 179.5° |
C17 | C20 | C21 | C22 | 179.7° | 179.7° |
C17 | C20 | C19 | C24 | 179.9° | 179.9° |
C17 | C20 | C19 | C18 | 0.5° | 0.5° |
C20 | C17 | C16 | H16 | 179.4° | 179.4° |
C17 | C20 | C21 | H21 | 0.3° | 0.3° |
C20 | C21 | C22 | H21 | 180.0° | 180.0° |
C21 | C20 | C19 | C24 | 0.4° | 0.4° |
C21 | C20 | C19 | C18 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 1.3° | 1.3° |
C21 | C20 | C17 | H17 | 0.1° | 0.1° |
C20 | C21 | C22 | H22 | 178.7° | 178.7° |
C19 | C20 | C21 | C22 | 0.8° | 0.8° |
C20 | C19 | C24 | C18 | 179.5° | 179.5° |
C20 | C19 | C24 | C23 | 0.5° | 0.5° |
C20 | C19 | C18 | H18 | 179.2° | 179.2° |
C19 | C20 | C17 | H17 | 179.6° | 179.6° |
C19 | C20 | C21 | H21 | 179.2° | 179.2° |
C20 | C19 | C24 | H24 | 179.5° | 179.5° |
C21 | C22 | C23 | C24 | 1.4° | 1.4° |
C21 | C22 | C23 | H22 | 180.0° | 180.0° |
C21 | C22 | C23 | H23 | 178.6° | 178.6° |
C19 | C24 | C23 | H24 | 180.0° | 180.0° |
C19 | C24 | C23 | C22 | 1.0° | 1.0° |
C24 | C19 | C18 | H18 | 0.4° | 0.4° |
C19 | C24 | C23 | H23 | 179.0° | 179.0° |
C18 | C19 | C24 | C23 | 180.0° | 180.0° |
C18 | C19 | C24 | H24 | 0.0° | 0.0° |
C24 | C23 | C22 | H23 | 180.0° | 180.0° |
C24 | C23 | C22 | H22 | 178.6° | 178.6° |
C23 | C22 | C21 | H21 | 178.7° | 178.7° |
C22 | C23 | C24 | H24 | 179.0° | 179.0° |
N1 | S2 | O13 | O14 | 119.5° | 119.5° |
N1 | S2 | O13 | C3 | 118.3° | 118.3° |
N1 | S2 | O14 | C3 | 116.3° | 116.3° |
N1 | S2 | C3 | C4 | 68.2° | 68.2° |
N1 | S2 | C3 | C6 | 112.0° | 112.0° |
S2 | N1 | C26 | H26 | 22.3° | 22.3° |
O13 | S2 | O14 | C3 | 123.3° | 123.3° |
O13 | S2 | C3 | C4 | 172.4° | 172.4° |
O13 | S2 | C3 | C6 | 7.3° | 7.3° |
O13 | S2 | N1 | H1 | 169.5° | 169.5° |
O14 | S2 | C3 | C4 | 48.3° | 48.3° |
O14 | S2 | C3 | C6 | 131.5° | 131.5° |
O14 | S2 | N1 | H1 | 68.2° | 68.2° |
S2 | C3 | C4 | C6 | 179.7° | 179.7° |
S2 | C3 | C4 | C5 | 179.8° | 179.8° |
S2 | C3 | C6 | C7 | 179.7° | 179.7° |
C3 | S2 | N1 | H1 | 49.1° | 49.1° |
S2 | C3 | C4 | H4 | 0.2° | 0.2° |
S2 | C3 | C6 | H6 | 0.3° | 0.3° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C8 | 0.2° | 0.2° |
C4 | C3 | C6 | C7 | 0.0° | 0.0° |
C4 | C3 | C6 | H6 | 180.0° | 180.0° |
C3 | C4 | C5 | H5 | 179.7° | 179.7° |
C6 | C3 | C4 | C5 | 0.1° | 0.1° |
C3 | C6 | C7 | C8 | 0.0° | 0.0° |
C3 | C6 | C7 | H6 | 180.0° | 180.0° |
C3 | C6 | C7 | C12 | 179.9° | 179.9° |
C6 | C3 | C4 | H4 | 179.9° | 179.9° |
C4 | C5 | C8 | H5 | 180.0° | 180.0° |
C4 | C5 | C8 | C9 | 179.8° | 179.8° |
C4 | C5 | C8 | C7 | 0.3° | 0.3° |
C5 | C8 | C9 | C7 | 179.9° | 179.9° |
C5 | C8 | C9 | C10 | 179.8° | 179.8° |
C5 | C8 | C7 | C6 | 0.2° | 0.2° |
C5 | C8 | C7 | C12 | 179.9° | 179.9° |
C8 | C5 | C4 | H4 | 179.8° | 179.8° |
C5 | C8 | C9 | H9 | 0.1° | 0.1° |
C8 | C9 | C10 | H9 | 180.0° | 180.0° |
C9 | C8 | C7 | C6 | 179.9° | 179.9° |
C9 | C8 | C7 | C12 | 0.0° | 0.0° |
C8 | C9 | C10 | C11 | 0.5° | 0.5° |
C9 | C8 | C5 | H5 | 0.3° | 0.3° |
C8 | C9 | C10 | H10 | 179.5° | 179.5° |
C7 | C8 | C9 | C10 | 0.1° | 0.1° |
C8 | C7 | C6 | C12 | 179.9° | 179.9° |
C8 | C7 | C12 | C11 | 0.6° | 0.6° |
C8 | C7 | C6 | H6 | 180.0° | 180.0° |
C7 | C8 | C5 | H5 | 179.7° | 179.7° |
C7 | C8 | C9 | H9 | 179.9° | 179.9° |
C8 | C7 | C12 | H12 | 179.3° | 179.3° |
C9 | C10 | C11 | C12 | 1.2° | 1.2° |
C9 | C10 | C11 | H10 | 180.0° | 180.0° |
C9 | C10 | C11 | H11 | 178.8° | 178.8° |
C6 | C7 | C12 | C11 | 179.5° | 179.5° |
C6 | C7 | C12 | H12 | 0.5° | 0.5° |
C7 | C12 | C11 | H12 | 180.0° | 180.0° |
C7 | C12 | C11 | C10 | 1.3° | 1.3° |
C12 | C7 | C6 | H6 | 0.1° | 0.1° |
C7 | C12 | C11 | H11 | 178.7° | 178.7° |
C12 | C11 | C10 | H11 | 180.0° | 180.0° |
C12 | C11 | C10 | H10 | 178.8° | 178.8° |
C11 | C10 | C9 | H9 | 179.5° | 179.5° |
C10 | C11 | C12 | H12 | 178.7° | 178.7° |
H29 | N29 | O30 | H30 | 140.3° | 140.3° |
H26 | C26 | C25 | H251 | 70.6° | 70.7° |
H26 | C26 | C25 | H252 | 168.6° | 168.5° |
H26 | C26 | N1 | H1 | 97.7° | 97.7° |
H16 | C16 | C17 | H17 | 0.6° | 0.6° |
H21 | C21 | C22 | H22 | 1.3° | 1.3° |
H22 | C22 | C23 | H23 | 1.4° | 1.4° |
H24 | C24 | C23 | H23 | 1.0° | 1.0° |
H4 | C4 | C5 | H5 | 0.3° | 0.3° |
H9 | C9 | C10 | H10 | 0.5° | 0.5° |
H10 | C10 | C11 | H11 | 1.2° | 1.2° |
H12 | C12 | C11 | H11 | 1.3° | 1.3° |