11M
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C5 | doub | 1.38Å | 1.46Å | Aromatic |
C4 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.47Å | Aromatic |
C6 | C1 | doub | 1.38Å | 1.46Å | Aromatic |
C6 | C30 | sing | 1.51Å | 1.54Å | |
C8 | C15 | sing | 1.54Å | 1.52Å | |
C8 | O13 | sing | 1.44Å | 1.45Å | |
C10 | C15 | sing | 1.52Å | 1.56Å | |
C10 | C11 | sing | 1.53Å | 1.55Å | |
C13 | N22 | sing | 1.47Å | 1.46Å | |
C13 | C14 | sing | 1.53Å | 1.55Å | |
C15 | C2 | sing | 1.51Å | 1.53Å | |
C15 | C14 | sing | 1.52Å | 1.57Å | |
C17 | N22 | sing | 1.35Å | 1.46Å | |
C17 | O61 | doub | 1.22Å | 1.19Å | |
C17 | C39 | sing | 1.40Å | 1.52Å | |
C22 | C42 | doub | 1.39Å | 1.49Å | Aromatic |
C22 | S44 | sing | 1.70Å | 1.63Å | Aromatic |
C22 | S59 | sing | 1.76Å | 1.80Å | |
C24 | C42 | sing | 1.42Å | 1.39Å | Aromatic |
C24 | C25 | doub | 1.36Å | 1.49Å | Aromatic |
C26 | C25 | sing | 1.39Å | 1.53Å | Aromatic |
C26 | C27 | doub | 1.36Å | 1.49Å | Aromatic |
C1 | C2 | sing | 1.38Å | 1.43Å | Aromatic |
C2 | C3 | doub | 1.39Å | 1.50Å | Aromatic |
C3 | O13 | sing | 1.36Å | 1.46Å | |
C11 | N22 | sing | 1.47Å | 1.48Å | |
C30 | N64 | sing | 1.47Å | 1.46Å | |
C39 | C41 | doub | 1.40Å | 1.54Å | Aromatic |
C39 | S44 | sing | 1.75Å | 1.55Å | Aromatic |
C41 | C42 | sing | 1.45Å | 1.62Å | Aromatic |
C41 | C27 | sing | 1.42Å | 1.39Å | Aromatic |
S59 | C29 | sing | 1.81Å | 1.82Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H8A | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H10A | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C11 | H11A | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H14A | sing | 1.09Å | 1.10Å | |
C30 | H30 | sing | 1.09Å | 1.10Å | |
C30 | H30A | sing | 1.09Å | 1.10Å | |
N64 | HN64 | sing | 1.01Å | 1.00Å | |
N64 | HN6A | sing | 1.01Å | 1.00Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C27 | H27 | sing | 1.08Å | 1.08Å | |
C29 | H29 | sing | 1.09Å | 1.10Å | |
C29 | H29A | sing | 1.09Å | 1.10Å | |
C29 | H29B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C5 | C4 | C3 | 118.7° | 120.3° |
C4 | C5 | C6 | 120.4° | 120.3° |
C5 | C4 | H4 | 120.7° | 119.9° |
C4 | C5 | H5 | 119.8° | 119.9° |
C4 | C3 | C2 | 121.2° | 118.9° |
C4 | C3 | O13 | 131.7° | 129.9° |
C3 | C4 | H4 | 120.7° | 119.8° |
C5 | C6 | C1 | 120.9° | 119.8° |
C5 | C6 | C30 | 118.7° | 120.1° |
C6 | C5 | H5 | 119.8° | 119.8° |
C1 | C6 | C30 | 120.4° | 120.1° |
C6 | C1 | C2 | 118.5° | 120.1° |
C6 | C1 | H1 | 120.8° | 119.9° |
C6 | C30 | N64 | 108.0° | 109.5° |
C6 | C30 | H30 | 109.9° | 109.4° |
C6 | C30 | H30A | 110.3° | 109.5° |
C15 | C8 | O13 | 103.5° | 102.6° |
C8 | C15 | C10 | 121.2° | 110.4° |
C8 | C15 | C2 | 104.1° | 102.6° |
C8 | C15 | C14 | 108.8° | 110.4° |
C15 | C8 | H8 | 111.5° | 110.8° |
C15 | C8 | H8A | 112.7° | 110.8° |
C8 | O13 | C3 | 106.8° | 109.3° |
O13 | C8 | H8 | 111.5° | 110.8° |
O13 | C8 | H8A | 112.8° | 110.8° |
C15 | C10 | C11 | 108.9° | 109.4° |
C10 | C15 | C2 | 103.1° | 110.8° |
C10 | C15 | C14 | 114.3° | 111.3° |
C15 | C10 | H10 | 109.6° | 109.5° |
C15 | C10 | H10A | 109.8° | 109.5° |
C10 | C11 | N22 | 110.5° | 108.7° |
C11 | C10 | H10 | 109.7° | 109.5° |
C11 | C10 | H10A | 109.8° | 109.6° |
C10 | C11 | H11 | 109.1° | 109.6° |
C10 | C11 | H11A | 108.9° | 109.6° |
N22 | C13 | C14 | 111.5° | 108.7° |
C13 | N22 | C17 | 117.1° | 120.6° |
C13 | N22 | C11 | 121.1° | 118.8° |
N22 | C13 | H13 | 108.8° | 109.6° |
N22 | C13 | H13A | 108.3° | 109.6° |
C13 | C14 | C15 | 110.4° | 109.4° |
C14 | C13 | H13 | 108.8° | 109.6° |
C14 | C13 | H13A | 108.3° | 109.5° |
C13 | C14 | H14 | 109.2° | 109.5° |
C13 | C14 | H14A | 109.0° | 109.5° |
C2 | C15 | C14 | 102.9° | 110.9° |
C15 | C2 | C1 | 134.6° | 132.6° |
C15 | C2 | C3 | 105.0° | 106.8° |
C15 | C14 | H14 | 109.2° | 109.4° |
C15 | C14 | H14A | 109.0° | 109.5° |
N22 | C17 | O61 | 120.7° | 120.0° |
N22 | C17 | C39 | 119.3° | 120.0° |
C17 | N22 | C11 | 119.1° | 120.6° |
O61 | C17 | C39 | 117.8° | 120.0° |
C17 | C39 | C41 | 124.8° | 124.7° |
C17 | C39 | S44 | 125.3° | 124.6° |
C42 | C22 | S44 | 109.8° | 112.1° |
C42 | C22 | S59 | 126.4° | 124.0° |
C22 | C42 | C24 | 132.4° | 129.3° |
C22 | C42 | C41 | 107.5° | 112.4° |
S44 | C22 | S59 | 123.8° | 123.9° |
C22 | S44 | C39 | 105.4° | 93.0° |
C22 | S59 | C29 | 108.4° | 100.0° |
C42 | C24 | C25 | 119.6° | 120.2° |
C24 | C42 | C41 | 120.0° | 118.3° |
C42 | C24 | H24 | 120.2° | 119.9° |
C24 | C25 | C26 | 120.8° | 121.4° |
C25 | C24 | H24 | 120.2° | 119.9° |
C24 | C25 | H25 | 119.6° | 119.3° |
C25 | C26 | C27 | 119.2° | 121.3° |
C25 | C26 | H26 | 120.4° | 119.3° |
C26 | C25 | H25 | 119.6° | 119.3° |
C26 | C27 | C41 | 120.1° | 120.1° |
C27 | C26 | H26 | 120.4° | 119.4° |
C26 | C27 | H27 | 119.9° | 119.9° |
C1 | C2 | C3 | 120.2° | 120.6° |
C2 | C1 | H1 | 120.7° | 120.0° |
C2 | C3 | O13 | 107.1° | 111.2° |
N22 | C11 | H11 | 109.1° | 109.6° |
N22 | C11 | H11A | 108.9° | 109.5° |
N64 | C30 | H30 | 110.0° | 109.5° |
N64 | C30 | H30A | 110.3° | 109.5° |
C30 | N64 | HN64 | 109.5° | 111.0° |
C30 | N64 | HN6A | 109.4° | 111.0° |
C41 | C39 | S44 | 109.8° | 110.7° |
C39 | C41 | C42 | 107.5° | 111.7° |
C39 | C41 | C27 | 132.2° | 129.6° |
C42 | C41 | C27 | 120.3° | 118.7° |
C41 | C27 | H27 | 120.0° | 119.9° |
S59 | C29 | H29 | 109.5° | 109.5° |
S59 | C29 | H29A | 109.5° | 109.5° |
S59 | C29 | H29B | 109.5° | 109.5° |
H8 | C8 | H8A | 105.0° | 110.8° |
H10 | C10 | H10A | 109.1° | 109.5° |
H13 | C13 | H13A | 111.1° | 109.8° |
H11 | C11 | H11A | 110.3° | 109.8° |
H14 | C14 | H14A | 110.2° | 109.5° |
H30 | C30 | H30A | 108.3° | 109.4° |
HN64 | N64 | HN6A | 109.5° | 111.0° |
H29 | C29 | H29A | 109.5° | 109.4° |
H29 | C29 | H29B | 109.5° | 109.5° |
H29A | C29 | H29B | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C5 | C4 | C3 | H4 | 180.0° | 179.8° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | C1 | 0.2° | 0.1° |
C4 | C5 | C6 | C30 | 179.8° | 179.9° |
C5 | C4 | C3 | C2 | 0.7° | 0.5° |
C5 | C4 | C3 | O13 | 179.9° | 178.9° |
C3 | C4 | C5 | C6 | 0.1° | 0.1° |
C4 | C3 | O13 | C8 | 155.6° | 161.9° |
C4 | C3 | C2 | C15 | 177.5° | 179.4° |
C4 | C3 | C2 | C1 | 1.4° | 0.6° |
C4 | C3 | C2 | O13 | 179.4° | 179.5° |
C3 | C4 | C5 | H5 | 179.9° | 179.9° |
C5 | C6 | C1 | C30 | 179.6° | 179.9° |
C5 | C6 | C1 | C2 | 0.8° | 0.1° |
C5 | C6 | C30 | N64 | 97.7° | 90.0° |
C6 | C5 | C4 | H4 | 179.9° | 179.6° |
C5 | C6 | C1 | H1 | 179.2° | 179.9° |
C5 | C6 | C30 | H30 | 142.2° | 149.9° |
C5 | C6 | C30 | H30A | 22.8° | 30.0° |
C6 | C1 | C2 | C15 | 176.2° | 179.6° |
C6 | C1 | C2 | H1 | 180.0° | 180.0° |
C6 | C1 | C2 | C3 | 1.4° | 0.4° |
C1 | C6 | C30 | N64 | 81.9° | 90.0° |
C1 | C6 | C5 | H5 | 179.8° | 179.8° |
C1 | C6 | C30 | H30 | 38.1° | 30.0° |
C1 | C6 | C30 | H30A | 157.5° | 149.9° |
C30 | C6 | C1 | C2 | 179.5° | 180.0° |
C6 | C30 | N64 | H30 | 120.0° | 120.0° |
C6 | C30 | N64 | H30A | 120.6° | 120.0° |
C30 | C6 | C5 | H5 | 0.2° | 0.2° |
C30 | C6 | C1 | H1 | 0.5° | 0.0° |
C6 | C30 | H30 | H30A | 120.6° | 119.9° |
C6 | C30 | N64 | HN64 | 22.3° | 180.0° |
C6 | C30 | N64 | HN6A | 97.7° | 56.0° |
C15 | C8 | O13 | H8 | 120.0° | 118.3° |
C15 | C8 | O13 | H8A | 122.2° | 118.3° |
C8 | C15 | C10 | C2 | 115.8° | 113.0° |
C8 | C15 | C10 | C14 | 133.4° | 123.0° |
C8 | C15 | C10 | C11 | 78.4° | 63.3° |
C8 | C15 | C14 | C13 | 86.6° | 63.4° |
C8 | C15 | C2 | C14 | 113.5° | 117.9° |
C8 | C15 | C2 | C1 | 156.6° | 164.8° |
C8 | C15 | C2 | C3 | 18.7° | 15.2° |
C15 | C8 | O13 | C3 | 36.7° | 27.1° |
C15 | C8 | H8 | H8A | 122.4° | 123.4° |
C8 | C15 | C10 | H10 | 41.6° | 56.6° |
C8 | C15 | C10 | H10A | 161.4° | 176.6° |
C8 | C15 | C14 | H14 | 33.4° | 56.6° |
C8 | C15 | C14 | H14A | 153.8° | 176.6° |
O13 | C8 | C15 | C10 | 81.3° | 93.3° |
O13 | C8 | C15 | C2 | 33.9° | 24.9° |
O13 | C8 | C15 | C14 | 143.0° | 143.2° |
C8 | O13 | C3 | C2 | 25.1° | 18.6° |
O13 | C8 | H8 | H8A | 122.4° | 123.4° |
C15 | C10 | C11 | H10 | 120.0° | 119.9° |
C15 | C10 | C11 | H10A | 120.2° | 120.0° |
C10 | C15 | C14 | C13 | 52.3° | 59.7° |
C10 | C15 | C2 | C14 | 119.1° | 124.1° |
C10 | C15 | C2 | C1 | 76.0° | 77.3° |
C10 | C15 | C2 | C3 | 108.7° | 102.7° |
C15 | C10 | C11 | N22 | 50.7° | 53.6° |
C10 | C15 | C8 | H8 | 38.6° | 25.0° |
C10 | C15 | C8 | H8A | 156.5° | 148.4° |
C15 | C10 | H10 | H10A | 120.2° | 120.0° |
C15 | C10 | C11 | H11 | 69.3° | 66.2° |
C15 | C10 | C11 | H11A | 170.3° | 173.3° |
C10 | C15 | C14 | H14 | 172.3° | 179.7° |
C10 | C15 | C14 | H14A | 67.3° | 60.3° |
C10 | C11 | N22 | C13 | 51.8° | 54.3° |
C11 | C10 | C15 | C2 | 165.8° | 176.4° |
C11 | C10 | C15 | C14 | 55.0° | 59.7° |
C10 | C11 | N22 | C17 | 109.1° | 125.7° |
C10 | C11 | N22 | H11 | 120.0° | 119.8° |
C10 | C11 | N22 | H11A | 119.6° | 119.7° |
C11 | C10 | H10 | H10A | 120.2° | 120.1° |
C10 | C11 | H11 | H11A | 119.6° | 120.4° |
N22 | C13 | C14 | H13 | 120.0° | 119.8° |
N22 | C13 | C14 | H13A | 119.1° | 119.7° |
N22 | C13 | C14 | C15 | 45.5° | 53.5° |
C13 | N22 | C17 | C11 | 161.7° | 179.9° |
C13 | N22 | C17 | O61 | 11.3° | 5.7° |
C13 | N22 | C17 | C39 | 174.1° | 174.4° |
N22 | C13 | H13 | H13A | 119.2° | 120.4° |
C13 | N22 | C11 | H11 | 68.2° | 65.5° |
C13 | N22 | C11 | H11A | 171.4° | 174.0° |
N22 | C13 | C14 | H14 | 165.6° | 173.5° |
N22 | C13 | C14 | H14A | 74.1° | 66.5° |
C13 | C14 | C15 | C2 | 163.4° | 176.4° |
C13 | C14 | C15 | H14 | 120.0° | 120.0° |
C13 | C14 | C15 | H14A | 119.6° | 120.0° |
C14 | C13 | N22 | C17 | 112.4° | 125.8° |
C14 | C13 | N22 | C11 | 48.9° | 54.3° |
C14 | C13 | H13 | H13A | 119.2° | 120.4° |
C13 | C14 | H14 | H14A | 119.6° | 120.1° |
C15 | C2 | C1 | C3 | 174.8° | 180.0° |
C15 | C2 | C3 | O13 | 3.1° | 1.1° |
C2 | C15 | C8 | H8 | 153.9° | 143.2° |
C2 | C15 | C8 | H8A | 88.3° | 93.4° |
C2 | C15 | C10 | H10 | 74.2° | 56.4° |
C2 | C15 | C10 | H10A | 45.6° | 63.6° |
C15 | C2 | C1 | H1 | 3.8° | 0.4° |
C2 | C15 | C14 | H14 | 76.6° | 56.5° |
C2 | C15 | C14 | H14A | 43.7° | 63.5° |
C14 | C15 | C2 | C1 | 43.2° | 46.9° |
C14 | C15 | C2 | C3 | 132.2° | 133.1° |
C14 | C15 | C8 | H8 | 97.0° | 98.6° |
C14 | C15 | C8 | H8A | 20.9° | 24.9° |
C14 | C15 | C10 | H10 | 175.0° | 179.7° |
C14 | C15 | C10 | H10A | 65.3° | 60.3° |
C15 | C14 | C13 | H13 | 74.4° | 66.3° |
C15 | C14 | C13 | H13A | 164.7° | 173.2° |
C15 | C14 | H14 | H14A | 119.7° | 120.0° |
N22 | C17 | O61 | C39 | 163.0° | 179.9° |
N22 | C17 | C39 | C41 | 53.8° | 135.1° |
N22 | C17 | C39 | S44 | 131.8° | 45.0° |
C17 | N22 | C13 | H13 | 127.6° | 114.4° |
C17 | N22 | C13 | H13A | 6.7° | 6.1° |
C17 | N22 | C11 | H11 | 130.9° | 114.5° |
C17 | N22 | C11 | H11A | 10.5° | 6.0° |
O61 | C17 | N22 | C11 | 173.0° | 174.4° |
O61 | C17 | C39 | C41 | 109.5° | 44.8° |
O61 | C17 | C39 | S44 | 64.9° | 135.1° |
C17 | C39 | S44 | C22 | 176.0° | 179.9° |
C39 | C17 | N22 | C11 | 24.2° | 5.6° |
C17 | C39 | C41 | S44 | 175.2° | 179.9° |
C17 | C39 | C41 | C42 | 175.9° | 179.9° |
C17 | C39 | C41 | C27 | 4.8° | 0.1° |
C42 | C22 | S44 | S59 | 179.3° | 179.8° |
C22 | C42 | C24 | C41 | 179.4° | 180.0° |
C22 | C42 | C24 | C25 | 179.8° | 180.0° |
C22 | C42 | C41 | C39 | 0.2° | 0.0° |
C42 | C22 | S44 | C39 | 0.7° | 0.0° |
C22 | C42 | C41 | C27 | 179.7° | 180.0° |
C42 | C22 | S59 | C29 | 102.9° | 180.0° |
C22 | C42 | C24 | H24 | 0.2° | 0.0° |
S44 | C22 | C42 | C24 | 179.8° | 180.0° |
C22 | S44 | C39 | C41 | 0.9° | 0.0° |
S44 | C22 | C42 | C41 | 0.3° | 0.0° |
S44 | C22 | S59 | C29 | 76.4° | 0.3° |
S59 | C22 | C42 | C24 | 0.9° | 0.3° |
S59 | C22 | S44 | C39 | 179.9° | 179.7° |
S59 | C22 | C42 | C41 | 179.6° | 179.7° |
C22 | S59 | C29 | H29 | 90.6° | 60.0° |
C22 | S59 | C29 | H29A | 149.3° | 60.0° |
C22 | S59 | C29 | H29B | 29.4° | 180.0° |
C42 | C24 | C25 | H24 | 180.0° | 180.0° |
C42 | C24 | C25 | C26 | 0.4° | 0.0° |
C24 | C42 | C41 | C39 | 179.3° | 180.0° |
C24 | C42 | C41 | C27 | 0.1° | 0.0° |
C42 | C24 | C25 | H25 | 179.6° | 180.0° |
C24 | C25 | C26 | H25 | 180.0° | 180.0° |
C24 | C25 | C26 | C27 | 0.0° | 0.0° |
C25 | C24 | C42 | C41 | 0.4° | 0.0° |
C24 | C25 | C26 | H26 | 180.0° | 179.9° |
C25 | C26 | C27 | H26 | 180.0° | 179.9° |
C25 | C26 | C27 | C41 | 0.3° | 0.0° |
C26 | C25 | C24 | H24 | 179.6° | 180.0° |
C25 | C26 | C27 | H27 | 179.7° | 180.0° |
C26 | C27 | C41 | C39 | 179.5° | 180.0° |
C26 | C27 | C41 | C42 | 0.2° | 0.0° |
C26 | C27 | C41 | H27 | 180.0° | 180.0° |
C27 | C26 | C25 | H25 | 180.0° | 180.0° |
C1 | C2 | C3 | O13 | 179.2° | 178.9° |
C2 | C3 | C4 | H4 | 179.3° | 179.3° |
C3 | C2 | C1 | H1 | 178.6° | 179.6° |
O13 | C3 | C4 | H4 | 0.1° | 1.3° |
C3 | O13 | C8 | H8 | 156.7° | 145.4° |
C3 | O13 | C8 | H8A | 85.4° | 91.2° |
N22 | C11 | C10 | H10 | 170.7° | 173.6° |
N22 | C11 | C10 | H10A | 69.5° | 66.4° |
C11 | N22 | C13 | H13 | 71.1° | 65.5° |
C11 | N22 | C13 | H13A | 168.0° | 173.9° |
N22 | C11 | H11 | H11A | 119.5° | 120.3° |
N64 | C30 | H30 | H30A | 120.6° | 120.0° |
C30 | N64 | HN64 | HN6A | 120.0° | 124.0° |
C39 | C41 | C42 | C27 | 179.4° | 180.0° |
C39 | C41 | C27 | H27 | 0.5° | 0.0° |
S44 | C39 | C41 | C42 | 0.7° | 0.0° |
S44 | C39 | C41 | C27 | 180.0° | 180.0° |
C41 | C42 | C24 | H24 | 179.6° | 180.0° |
C42 | C41 | C27 | H27 | 179.8° | 180.0° |
C41 | C27 | C26 | H26 | 179.7° | 179.9° |
S59 | C29 | H29 | H29A | 120.0° | 120.0° |
S59 | C29 | H29 | H29B | 120.0° | 120.0° |
S59 | C29 | H29A | H29B | 120.0° | 120.0° |
H4 | C4 | C5 | H5 | 0.1° | 0.3° |
H10 | C10 | C11 | H11 | 50.7° | 53.8° |
H10 | C10 | C11 | H11A | 69.8° | 66.8° |
H10A | C10 | C11 | H11 | 170.5° | 173.8° |
H10A | C10 | C11 | H11A | 50.0° | 53.3° |
H13 | C13 | C14 | H14 | 45.6° | 53.7° |
H13 | C13 | C14 | H14A | 165.9° | 173.7° |
H13A | C13 | C14 | H14 | 75.3° | 66.8° |
H13A | C13 | C14 | H14A | 45.0° | 53.2° |
H24 | C24 | C25 | H25 | 0.4° | 0.0° |
H26 | C26 | C25 | H25 | 0.0° | 0.1° |
H26 | C26 | C27 | H27 | 0.2° | 0.1° |
H30 | C30 | N64 | HN64 | 142.3° | 60.0° |
H30 | C30 | N64 | HN6A | 22.3° | 176.0° |
H30A | C30 | N64 | HN64 | 98.3° | 60.0° |
H30A | C30 | N64 | HN6A | 141.7° | 64.0° |
H29 | C29 | H29A | H29B | 120.0° | 120.0° |