GBV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S28 | S29 | sing | 2.08Å | 1.93Å | |
S28 | C27 | sing | 1.84Å | 1.84Å | |
S29 | C25 | sing | 1.83Å | 1.54Å | |
C27 | C26 | sing | 1.53Å | 1.60Å | |
C25 | C24 | sing | 1.53Å | 1.40Å | |
C24 | C23 | sing | 1.53Å | 1.52Å | |
C22 | C21 | sing | 1.53Å | 1.53Å | |
C22 | C23 | sing | 1.53Å | 1.52Å | |
C21 | C19 | sing | 1.51Å | 1.53Å | |
O20 | C19 | doub | 1.21Å | 1.20Å | |
C19 | N18 | sing | 1.35Å | 1.44Å | |
N18 | C17 | sing | 1.47Å | 1.44Å | |
C17 | C16 | sing | 1.53Å | 1.52Å | |
C16 | O15 | sing | 1.43Å | 1.38Å | |
O15 | C03 | sing | 1.36Å | 1.37Å | |
C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
C02 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
C01 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
C06 | C07 | sing | 1.51Å | 1.52Å | |
C07 | C08 | sing | 1.51Å | 1.52Å | |
S14 | C08 | doub | 1.56Å | 1.70Å | |
S14 | C12 | sing | 1.77Å | 1.70Å | |
C08 | C09 | sing | 1.39Å | 1.40Å | |
C12 | O13 | doub | 1.21Å | 1.38Å | |
C12 | N11 | sing | 1.35Å | 1.33Å | |
C09 | N11 | sing | 1.33Å | 1.36Å | |
C09 | O10 | doub | 1.22Å | 1.39Å | |
C17 | H1 | sing | 1.09Å | 1.10Å | |
C17 | H2 | sing | 1.09Å | 1.10Å | |
C21 | H3 | sing | 1.09Å | 1.10Å | |
C21 | H4 | sing | 1.09Å | 1.10Å | |
C22 | H5 | sing | 1.09Å | 1.10Å | |
C22 | H6 | sing | 1.09Å | 1.10Å | |
C24 | H7 | sing | 1.09Å | 1.10Å | |
C24 | H8 | sing | 1.09Å | 1.10Å | |
C26 | H9 | sing | 1.09Å | 1.10Å | |
C26 | H10 | sing | 1.09Å | 1.10Å | |
C01 | H12 | sing | 1.08Å | 1.08Å | |
C02 | H13 | sing | 1.08Å | 1.08Å | |
C04 | H14 | sing | 1.08Å | 1.08Å | |
C05 | H15 | sing | 1.08Å | 1.08Å | |
C07 | H16 | sing | 1.09Å | 1.10Å | |
C07 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
C16 | H19 | sing | 1.09Å | 1.10Å | |
C23 | H20 | sing | 1.09Å | 1.10Å | |
C23 | H21 | sing | 1.09Å | 1.10Å | |
C25 | H22 | sing | 1.09Å | 1.10Å | |
C27 | H24 | sing | 1.09Å | 1.10Å | |
C27 | H25 | sing | 1.09Å | 1.10Å | |
N11 | H26 | sing | 0.97Å | 1.00Å | |
N18 | H27 | sing | 0.97Å | 1.00Å | |
C26 | C25 | sing | 1.52Å | 1.98Å | |
S14 | H11 | sing | 1.35Å | 1.30Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
S29 | S28 | C27 | 103.4° | 94.4° |
S28 | S29 | C25 | 102.2° | 95.6° |
S28 | C27 | C26 | 106.4° | 105.9° |
S28 | C27 | H24 | 110.3° | 110.1° |
S28 | C27 | H25 | 110.2° | 110.2° |
S29 | C25 | C24 | 111.4° | 109.5° |
S29 | C25 | H22 | 110.8° | 109.4° |
S29 | C25 | C26 | 102.8° | 109.3° |
C27 | C26 | H9 | 110.5° | 107.7° |
C27 | C26 | H10 | 110.4° | 107.7° |
C26 | C27 | H24 | 110.2° | 110.2° |
C26 | C27 | H25 | 110.3° | 110.2° |
C27 | C26 | C25 | 105.5° | 118.3° |
C25 | C24 | C23 | 110.0° | 109.5° |
C25 | C24 | H7 | 109.3° | 109.5° |
C25 | C24 | H8 | 109.4° | 109.4° |
C24 | C25 | H22 | 113.1° | 109.5° |
C24 | C25 | C26 | 112.1° | 109.6° |
C24 | C23 | C22 | 111.5° | 109.5° |
C23 | C24 | H7 | 109.4° | 109.5° |
C23 | C24 | H8 | 109.3° | 109.5° |
C24 | C23 | H20 | 109.0° | 109.5° |
C24 | C23 | H21 | 109.0° | 109.4° |
C21 | C22 | C23 | 110.8° | 109.5° |
C22 | C21 | C19 | 110.3° | 109.5° |
C22 | C21 | H3 | 109.3° | 109.5° |
C22 | C21 | H4 | 109.3° | 109.4° |
C21 | C22 | H5 | 109.1° | 109.4° |
C21 | C22 | H6 | 109.1° | 109.5° |
C23 | C22 | H5 | 109.1° | 109.5° |
C23 | C22 | H6 | 109.1° | 109.5° |
C22 | C23 | H20 | 109.0° | 109.5° |
C22 | C23 | H21 | 109.0° | 109.5° |
C21 | C19 | O20 | 123.2° | 120.0° |
C21 | C19 | N18 | 116.1° | 120.0° |
C19 | C21 | H3 | 109.3° | 109.5° |
C19 | C21 | H4 | 109.3° | 109.5° |
O20 | C19 | N18 | 120.7° | 120.0° |
C19 | N18 | C17 | 117.3° | 120.1° |
C19 | N18 | H27 | 121.3° | 120.0° |
N18 | C17 | C16 | 106.4° | 109.5° |
N18 | C17 | H1 | 110.3° | 109.5° |
N18 | C17 | H2 | 110.3° | 109.4° |
C17 | N18 | H27 | 121.3° | 119.9° |
C17 | C16 | O15 | 108.4° | 109.5° |
C16 | C17 | H1 | 110.2° | 109.5° |
C16 | C17 | H2 | 110.2° | 109.5° |
C17 | C16 | H18 | 109.8° | 109.5° |
C17 | C16 | H19 | 109.7° | 109.5° |
C16 | O15 | C03 | 108.8° | 117.0° |
O15 | C16 | H18 | 109.7° | 109.4° |
O15 | C16 | H19 | 109.7° | 109.5° |
O15 | C03 | C02 | 115.6° | 120.1° |
O15 | C03 | C04 | 121.2° | 120.0° |
C02 | C03 | C04 | 123.2° | 119.9° |
C03 | C02 | C01 | 118.1° | 119.9° |
C03 | C02 | H13 | 121.0° | 120.0° |
C03 | C04 | C05 | 118.0° | 120.0° |
C03 | C04 | H14 | 121.0° | 120.0° |
C02 | C01 | C06 | 119.9° | 120.0° |
C02 | C01 | H12 | 120.1° | 120.0° |
C01 | C02 | H13 | 120.9° | 120.1° |
C04 | C05 | C06 | 119.2° | 120.0° |
C05 | C04 | H14 | 121.0° | 120.0° |
C04 | C05 | H15 | 120.4° | 120.0° |
C01 | C06 | C05 | 121.5° | 120.1° |
C01 | C06 | C07 | 116.4° | 119.9° |
C06 | C01 | H12 | 120.0° | 120.0° |
C05 | C06 | C07 | 122.1° | 119.9° |
C06 | C05 | H15 | 120.4° | 119.9° |
C06 | C07 | C08 | 113.7° | 109.5° |
C06 | C07 | H16 | 108.4° | 109.5° |
C06 | C07 | H17 | 108.4° | 109.5° |
C07 | C08 | S14 | 130.7° | 126.5° |
C07 | C08 | C09 | 123.2° | 126.5° |
C08 | C07 | H16 | 108.4° | 109.4° |
C08 | C07 | H17 | 108.4° | 109.4° |
C08 | S14 | C12 | 94.7° | 97.6° |
S14 | C08 | C09 | 106.1° | 107.1° |
C08 | S14 | H11 | 113.0° | 103.0° |
S14 | C12 | O13 | 126.5° | 128.0° |
S14 | C12 | N11 | 109.6° | 104.1° |
C12 | S14 | H11 | 113.0° | 103.1° |
C08 | C09 | N11 | 115.2° | 117.1° |
C08 | C09 | O10 | 122.0° | 121.5° |
O13 | C12 | N11 | 123.8° | 127.9° |
C12 | N11 | C09 | 114.3° | 114.1° |
C12 | N11 | H26 | 122.9° | 122.9° |
N11 | C09 | O10 | 122.9° | 121.4° |
C09 | N11 | H26 | 122.8° | 123.0° |
H1 | C17 | H2 | 109.5° | 109.4° |
H3 | C21 | H4 | 109.5° | 109.4° |
H5 | C22 | H6 | 109.5° | 109.5° |
H7 | C24 | H8 | 109.5° | 109.4° |
H9 | C26 | H10 | 109.5° | 107.4° |
H9 | C26 | C25 | 110.5° | 107.6° |
H10 | C26 | C25 | 110.5° | 107.7° |
H16 | C07 | H17 | 109.5° | 109.5° |
H18 | C16 | H19 | 109.5° | 109.4° |
H20 | C23 | H21 | 109.5° | 109.5° |
H22 | C25 | C26 | 106.1° | 109.6° |
H24 | C27 | H25 | 109.5° | 110.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S29 | S28 | C27 | C26 | 5.6° | 38.3° |
S28 | S29 | C25 | C24 | 162.7° | 141.9° |
S28 | S29 | C25 | H22 | 70.5° | 98.2° |
S29 | S28 | C27 | H24 | 125.1° | 80.8° |
S29 | S28 | C27 | H25 | 114.0° | 157.5° |
S28 | S29 | C25 | C26 | 42.5° | 21.8° |
C27 | S28 | S29 | C25 | 33.5° | 33.6° |
S28 | C27 | C26 | H24 | 119.5° | 119.1° |
S28 | C27 | C26 | H25 | 119.5° | 119.1° |
S28 | C27 | C26 | H9 | 137.4° | 152.5° |
S28 | C27 | C26 | H10 | 101.4° | 92.0° |
S28 | C27 | H24 | H25 | 121.4° | 121.8° |
S28 | C27 | C26 | C25 | 18.0° | 30.3° |
S29 | C25 | C26 | C27 | 42.3° | 2.8° |
S29 | C25 | C24 | H22 | 125.6° | 120.0° |
S29 | C25 | C24 | C26 | 114.5° | 119.9° |
S29 | C25 | C24 | C23 | 145.9° | 65.2° |
S29 | C25 | C24 | H7 | 94.0° | 54.9° |
S29 | C25 | C24 | H8 | 25.8° | 174.8° |
S29 | C25 | C26 | H9 | 161.7° | 125.0° |
S29 | C25 | C26 | H10 | 77.1° | 119.4° |
S29 | C25 | H22 | C26 | 110.8° | 119.8° |
C27 | C26 | C25 | C24 | 162.0° | 117.2° |
C27 | C26 | H9 | H10 | 121.8° | 115.7° |
C27 | C26 | H9 | C25 | 116.3° | 128.5° |
C27 | C26 | H10 | C25 | 116.3° | 128.6° |
C27 | C26 | C25 | H22 | 74.1° | 122.7° |
C26 | C27 | H24 | H25 | 121.4° | 121.8° |
C25 | C24 | C23 | H7 | 120.1° | 120.0° |
C25 | C24 | C23 | H8 | 120.1° | 120.0° |
C25 | C24 | C23 | C22 | 93.5° | 180.0° |
C25 | C24 | H7 | H8 | 119.8° | 119.9° |
C24 | C25 | C26 | H9 | 78.6° | 5.0° |
C24 | C25 | C26 | H10 | 42.6° | 120.6° |
C25 | C24 | C23 | H20 | 26.8° | 59.9° |
C25 | C24 | C23 | H21 | 146.2° | 60.1° |
C24 | C25 | H22 | C26 | 123.3° | 120.2° |
C24 | C23 | C22 | C21 | 112.2° | 180.0° |
C24 | C23 | C22 | H20 | 120.3° | 120.0° |
C24 | C23 | C22 | H21 | 120.3° | 119.9° |
C24 | C23 | C22 | H5 | 127.6° | 60.0° |
C24 | C23 | C22 | H6 | 8.0° | 60.1° |
C23 | C24 | H7 | H8 | 119.7° | 120.0° |
C24 | C23 | H20 | H21 | 119.1° | 120.0° |
C23 | C24 | C25 | H22 | 20.3° | 54.8° |
C23 | C24 | C25 | C26 | 99.6° | 175.0° |
C21 | C22 | C23 | H5 | 120.2° | 119.9° |
C21 | C22 | C23 | H6 | 120.2° | 120.0° |
C22 | C21 | C19 | H3 | 120.1° | 120.0° |
C22 | C21 | C19 | H4 | 120.1° | 120.0° |
C22 | C21 | C19 | O20 | 15.4° | 0.0° |
C22 | C21 | C19 | N18 | 164.6° | 180.0° |
C22 | C21 | H3 | H4 | 119.6° | 119.9° |
C21 | C22 | H5 | H6 | 119.4° | 120.0° |
C21 | C22 | C23 | H20 | 127.5° | 60.0° |
C21 | C22 | C23 | H21 | 8.1° | 60.0° |
C23 | C22 | C21 | C19 | 153.4° | 180.0° |
C23 | C22 | C21 | H3 | 33.3° | 60.0° |
C23 | C22 | C21 | H4 | 86.5° | 60.0° |
C23 | C22 | H5 | H6 | 119.4° | 120.0° |
C22 | C23 | C24 | H7 | 146.4° | 60.0° |
C22 | C23 | C24 | H8 | 26.6° | 60.0° |
C22 | C23 | H20 | H21 | 119.1° | 120.0° |
C21 | C19 | O20 | N18 | 180.0° | 180.0° |
C21 | C19 | N18 | C17 | 179.2° | 180.0° |
C19 | C21 | H3 | H4 | 119.6° | 120.0° |
C19 | C21 | C22 | H5 | 33.2° | 60.1° |
C19 | C21 | C22 | H6 | 86.4° | 60.0° |
C21 | C19 | N18 | H27 | 0.8° | 0.0° |
O20 | C19 | N18 | C17 | 0.8° | 0.0° |
O20 | C19 | C21 | H3 | 135.5° | 120.0° |
O20 | C19 | C21 | H4 | 104.7° | 120.0° |
O20 | C19 | N18 | H27 | 179.1° | 180.0° |
C19 | N18 | C17 | H27 | 180.0° | 180.0° |
C19 | N18 | C17 | C16 | 58.0° | 180.0° |
C19 | N18 | C17 | H1 | 177.5° | 59.9° |
C19 | N18 | C17 | H2 | 61.5° | 60.0° |
N18 | C19 | C21 | H3 | 44.5° | 60.0° |
N18 | C19 | C21 | H4 | 75.3° | 60.0° |
N18 | C17 | C16 | H1 | 119.5° | 120.0° |
N18 | C17 | C16 | H2 | 119.5° | 119.9° |
N18 | C17 | C16 | O15 | 146.9° | 65.0° |
N18 | C17 | H1 | H2 | 121.5° | 119.9° |
N18 | C17 | C16 | H18 | 93.3° | 175.0° |
N18 | C17 | C16 | H19 | 27.1° | 55.1° |
C17 | C16 | O15 | H18 | 119.8° | 120.0° |
C17 | C16 | O15 | H19 | 119.8° | 120.0° |
C17 | C16 | O15 | C03 | 119.2° | 180.0° |
C16 | C17 | H1 | H2 | 121.4° | 120.1° |
C17 | C16 | H18 | H19 | 120.5° | 120.0° |
C16 | C17 | N18 | H27 | 122.0° | 0.0° |
C16 | O15 | C03 | C02 | 55.2° | 180.0° |
C16 | O15 | C03 | C04 | 124.4° | 0.0° |
O15 | C16 | C17 | H1 | 27.4° | 175.0° |
O15 | C16 | C17 | H2 | 93.6° | 55.0° |
O15 | C16 | H18 | H19 | 120.5° | 120.0° |
O15 | C03 | C02 | C04 | 179.6° | 180.0° |
O15 | C03 | C02 | C01 | 179.5° | 180.0° |
O15 | C03 | C04 | C05 | 179.0° | 179.9° |
O15 | C03 | C02 | H13 | 0.5° | 0.0° |
O15 | C03 | C04 | H14 | 1.0° | 0.0° |
C03 | O15 | C16 | H18 | 121.0° | 60.0° |
C03 | O15 | C16 | H19 | 0.7° | 60.0° |
C03 | C02 | C01 | H13 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 1.4° | 0.0° |
C03 | C02 | C01 | C06 | 0.4° | 0.1° |
C03 | C02 | C01 | H12 | 179.6° | 179.7° |
C02 | C03 | C04 | H14 | 178.6° | 179.9° |
C04 | C03 | C02 | C01 | 0.9° | 0.0° |
C03 | C04 | C05 | H14 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 1.4° | 0.1° |
C04 | C03 | C02 | H13 | 179.1° | 180.0° |
C03 | C04 | C05 | H15 | 178.6° | 180.0° |
C02 | C01 | C06 | H12 | 180.0° | 179.8° |
C02 | C01 | C06 | C05 | 0.4° | 0.0° |
C02 | C01 | C06 | C07 | 178.8° | 179.7° |
C04 | C05 | C06 | C01 | 1.0° | 0.1° |
C04 | C05 | C06 | H15 | 180.0° | 179.9° |
C04 | C05 | C06 | C07 | 178.2° | 179.7° |
C01 | C06 | C05 | C07 | 179.2° | 179.7° |
C01 | C06 | C07 | C08 | 147.1° | 90.0° |
C06 | C01 | C02 | H13 | 179.6° | 180.0° |
C01 | C06 | C05 | H15 | 179.1° | 180.0° |
C01 | C06 | C07 | H16 | 26.5° | 150.0° |
C01 | C06 | C07 | H17 | 92.3° | 30.0° |
C05 | C06 | C07 | C08 | 32.1° | 90.3° |
C05 | C06 | C01 | H12 | 179.5° | 179.8° |
C06 | C05 | C04 | H14 | 178.6° | 180.0° |
C05 | C06 | C07 | H16 | 152.7° | 29.7° |
C05 | C06 | C07 | H17 | 88.5° | 149.8° |
C06 | C07 | C08 | H16 | 120.6° | 120.0° |
C06 | C07 | C08 | H17 | 120.6° | 120.0° |
C06 | C07 | C08 | S14 | 27.3° | 0.3° |
C06 | C07 | C08 | C09 | 153.9° | 180.0° |
C07 | C06 | C01 | H12 | 1.2° | 0.0° |
C07 | C06 | C05 | H15 | 1.8° | 0.2° |
C06 | C07 | H16 | H17 | 118.1° | 120.0° |
C07 | C08 | S14 | C09 | 179.0° | 179.7° |
C07 | C08 | S14 | C12 | 178.8° | 180.0° |
C07 | C08 | C09 | N11 | 178.7° | 180.0° |
C07 | C08 | C09 | O10 | 1.0° | 0.1° |
C08 | C07 | H16 | H17 | 118.1° | 120.0° |
C07 | C08 | S14 | H11 | 61.3° | 74.7° |
C08 | S14 | C12 | H11 | 117.5° | 105.3° |
C08 | S14 | C12 | O13 | 179.1° | 179.9° |
C08 | S14 | C12 | N11 | 1.8° | 0.3° |
S14 | C08 | C09 | N11 | 2.2° | 0.3° |
S14 | C08 | C09 | O10 | 178.0° | 179.8° |
S14 | C08 | C07 | H16 | 93.3° | 120.3° |
S14 | C08 | C07 | H17 | 147.9° | 119.7° |
C12 | S14 | C08 | C09 | 2.2° | 0.4° |
S14 | C12 | O13 | N11 | 178.9° | 179.7° |
S14 | C12 | N11 | C09 | 0.8° | 0.2° |
S14 | C12 | N11 | H26 | 179.2° | 179.8° |
C08 | C09 | N11 | C12 | 1.0° | 0.1° |
C08 | C09 | N11 | O10 | 179.7° | 179.9° |
C09 | C08 | C07 | H16 | 85.5° | 60.1° |
C09 | C08 | C07 | H17 | 33.3° | 60.0° |
C08 | C09 | N11 | H26 | 179.0° | 179.9° |
C09 | C08 | S14 | H11 | 119.7° | 105.0° |
O13 | C12 | N11 | C09 | 179.9° | 180.0° |
O13 | C12 | N11 | H26 | 0.1° | 0.0° |
O13 | C12 | S14 | H11 | 61.6° | 74.8° |
C12 | N11 | C09 | H26 | 180.0° | 180.0° |
C12 | N11 | C09 | O10 | 179.3° | 180.0° |
N11 | C12 | S14 | H11 | 119.3° | 105.0° |
O10 | C09 | N11 | H26 | 0.7° | 0.1° |
H1 | C17 | C16 | H18 | 147.2° | 55.0° |
H1 | C17 | C16 | H19 | 92.5° | 65.0° |
H1 | C17 | N18 | H27 | 2.5° | 120.0° |
H2 | C17 | C16 | H18 | 26.2° | 65.0° |
H2 | C17 | C16 | H19 | 146.6° | 175.0° |
H2 | C17 | N18 | H27 | 118.5° | 120.1° |
H3 | C21 | C22 | H5 | 86.9° | 60.0° |
H3 | C21 | C22 | H6 | 153.5° | 180.0° |
H4 | C21 | C22 | H5 | 153.3° | 179.9° |
H4 | C21 | C22 | H6 | 33.8° | 60.0° |
H5 | C22 | C23 | H20 | 7.3° | 180.0° |
H5 | C22 | C23 | H21 | 112.1° | 59.9° |
H6 | C22 | C23 | H20 | 112.3° | 60.0° |
H6 | C22 | C23 | H21 | 128.4° | 180.0° |
H7 | C24 | C23 | H20 | 93.3° | 180.0° |
H7 | C24 | C23 | H21 | 26.1° | 60.0° |
H7 | C24 | C25 | H22 | 140.4° | 174.9° |
H7 | C24 | C25 | C26 | 20.5° | 65.0° |
H8 | C24 | C23 | H20 | 146.9° | 60.0° |
H8 | C24 | C23 | H21 | 93.7° | 180.0° |
H8 | C24 | C25 | H22 | 99.7° | 65.2° |
H8 | C24 | C25 | C26 | 140.4° | 54.9° |
H9 | C26 | H10 | C25 | 121.9° | 115.7° |
H9 | C26 | C25 | H22 | 45.3° | 115.1° |
H9 | C26 | C27 | H24 | 17.8° | 33.4° |
H9 | C26 | C27 | H25 | 103.1° | 88.4° |
H10 | C26 | C25 | H22 | 166.5° | 0.5° |
H10 | C26 | C27 | H24 | 139.1° | 149.0° |
H10 | C26 | C27 | H25 | 18.1° | 27.2° |
H12 | C01 | C02 | H13 | 0.4° | 0.2° |
H14 | C04 | C05 | H15 | 1.4° | 0.1° |
H24 | C27 | C26 | C25 | 101.6° | 88.8° |
H25 | C27 | C26 | C25 | 137.5° | 149.4° |