V11
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C10 | sing | 1.49Å | 1.48Å | |
N | C11 | sing | 1.49Å | 1.48Å | |
N | C15 | sing | 1.47Å | 1.49Å | |
C1 | O1 | sing | 1.35Å | 1.46Å | |
C1 | C2 | sing | 1.48Å | 1.51Å | |
C1 | O2 | doub | 1.21Å | 1.22Å | |
O1 | C8 | sing | 1.45Å | 1.43Å | |
C2 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
O3 | C16 | sing | 1.43Å | 1.43Å | |
C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
C8 | C9 | sing | 1.53Å | 1.54Å | |
C8 | C12 | sing | 1.53Å | 1.54Å | |
C9 | C10 | sing | 1.54Å | 1.54Å | |
C10 | C14 | sing | 1.55Å | 1.53Å | |
C11 | C12 | sing | 1.54Å | 1.54Å | |
C11 | C13 | sing | 1.55Å | 1.53Å | |
C13 | C14 | sing | 1.54Å | 1.52Å | |
C15 | C16 | sing | 1.53Å | 1.53Å | |
C16 | C17 | sing | 1.51Å | 1.50Å | |
C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
C17 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C9 | H91C | sing | 1.09Å | 1.10Å | |
C9 | H92C | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.09Å | 1.10Å | |
C15 | H152 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
O3 | HA | sing | 0.97Å | 0.95Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | N | C11 | 102.0° | 103.5° |
C10 | N | C15 | 112.5° | 111.0° |
N | C10 | C9 | 107.0° | 107.2° |
N | C10 | C14 | 106.1° | 104.3° |
N | C10 | H10 | 113.2° | 112.2° |
C11 | N | C15 | 111.0° | 111.0° |
N | C11 | C12 | 106.6° | 107.2° |
N | C11 | C13 | 105.4° | 104.2° |
N | C11 | H11 | 114.0° | 112.8° |
N | C15 | C16 | 111.9° | 109.5° |
N | C15 | H151 | 108.7° | 109.4° |
N | C15 | H152 | 108.1° | 109.5° |
O1 | C1 | C2 | 117.5° | 120.0° |
O1 | C1 | O2 | 121.2° | 119.9° |
C1 | O1 | C8 | 118.2° | 117.0° |
C2 | C1 | O2 | 121.2° | 120.1° |
C1 | C2 | C3 | 121.3° | 120.1° |
C1 | C2 | C7 | 119.6° | 120.2° |
O1 | C8 | C9 | 107.8° | 109.4° |
O1 | C8 | C12 | 109.9° | 109.5° |
O1 | C8 | H8 | 111.8° | 109.4° |
C3 | C2 | C7 | 119.0° | 119.7° |
C2 | C3 | C4 | 120.0° | 119.8° |
C2 | C3 | H3 | 120.0° | 120.1° |
C2 | C7 | C6 | 121.2° | 119.9° |
C2 | C7 | H7 | 119.4° | 120.0° |
C3 | C4 | C5 | 120.8° | 120.2° |
C4 | C3 | H3 | 120.0° | 120.1° |
C3 | C4 | H4 | 119.6° | 119.9° |
O3 | C16 | C15 | 110.5° | 109.5° |
O3 | C16 | C17 | 110.7° | 109.5° |
O3 | C16 | H16 | 109.1° | 109.5° |
C16 | O3 | HA | 109.5° | 114.0° |
C4 | C5 | C6 | 119.5° | 120.3° |
C4 | C5 | H5 | 120.2° | 119.9° |
C5 | C4 | H4 | 119.6° | 119.9° |
C5 | C6 | C7 | 119.5° | 120.2° |
C5 | C6 | H6 | 120.2° | 119.9° |
C6 | C5 | H5 | 120.2° | 119.8° |
C6 | C7 | H7 | 119.4° | 120.1° |
C7 | C6 | H6 | 120.2° | 120.0° |
C9 | C8 | C12 | 113.5° | 109.7° |
C8 | C9 | C10 | 114.5° | 108.8° |
C9 | C8 | H8 | 108.0° | 109.4° |
C8 | C9 | H91C | 107.9° | 109.6° |
C8 | C9 | H92C | 106.7° | 109.6° |
C8 | C12 | C11 | 114.8° | 108.9° |
C12 | C8 | H8 | 105.9° | 109.4° |
C8 | C12 | H121 | 107.8° | 109.6° |
C8 | C12 | H122 | 106.5° | 109.6° |
C9 | C10 | C14 | 109.4° | 107.8° |
C10 | C9 | H91C | 107.8° | 109.6° |
C10 | C9 | H92C | 106.7° | 109.6° |
C9 | C10 | H10 | 110.1° | 112.6° |
C10 | C14 | C13 | 104.2° | 104.9° |
C10 | C14 | H141 | 111.3° | 110.4° |
C10 | C14 | H142 | 112.4° | 110.5° |
C14 | C10 | H10 | 110.9° | 112.2° |
C12 | C11 | C13 | 109.8° | 107.8° |
C11 | C12 | H121 | 107.7° | 109.5° |
C11 | C12 | H122 | 106.5° | 109.6° |
C12 | C11 | H11 | 109.9° | 112.2° |
C11 | C13 | C14 | 105.4° | 104.8° |
C13 | C11 | H11 | 111.0° | 112.2° |
C11 | C13 | H131 | 110.9° | 110.4° |
C11 | C13 | H132 | 111.7° | 110.3° |
C14 | C13 | H131 | 110.9° | 110.4° |
C14 | C13 | H132 | 111.8° | 110.4° |
C13 | C14 | H141 | 111.3° | 110.3° |
C13 | C14 | H142 | 112.4° | 110.3° |
C15 | C16 | C17 | 112.8° | 109.5° |
C16 | C15 | H151 | 108.7° | 109.5° |
C16 | C15 | H152 | 108.1° | 109.5° |
C15 | C16 | H16 | 106.8° | 109.5° |
C16 | C17 | C18 | 120.2° | 120.0° |
C16 | C17 | C22 | 121.7° | 120.0° |
C17 | C16 | H16 | 106.7° | 109.4° |
C18 | C17 | C22 | 118.1° | 120.0° |
C17 | C18 | C19 | 121.2° | 120.0° |
C17 | C18 | H18 | 119.4° | 120.0° |
C17 | C22 | C21 | 120.7° | 120.0° |
C17 | C22 | H22 | 119.7° | 119.9° |
C18 | C19 | C20 | 120.4° | 120.0° |
C19 | C18 | H18 | 119.5° | 120.0° |
C18 | C19 | H19 | 119.8° | 120.0° |
C19 | C20 | C21 | 118.7° | 120.0° |
C19 | C20 | H20 | 120.6° | 120.0° |
C20 | C19 | H19 | 119.8° | 120.0° |
C20 | C21 | C22 | 120.9° | 120.1° |
C20 | C21 | H21 | 119.5° | 120.0° |
C21 | C20 | H20 | 120.7° | 120.0° |
C21 | C22 | H22 | 119.6° | 120.1° |
C22 | C21 | H21 | 119.6° | 119.9° |
H121 | C12 | H122 | 113.7° | 109.6° |
H91C | C9 | H92C | 113.5° | 109.7° |
H131 | C13 | H132 | 106.3° | 110.4° |
H141 | C14 | H142 | 105.4° | 110.3° |
H151 | C15 | H152 | 111.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | N | C11 | C15 | 120.0° | 119.1° |
N | C10 | C9 | C8 | 53.2° | 64.1° |
N | C10 | C9 | C14 | 114.5° | 111.8° |
N | C10 | C9 | H10 | 123.4° | 123.9° |
N | C10 | C14 | H10 | 123.3° | 121.7° |
C10 | N | C11 | C12 | 76.9° | 72.5° |
C10 | N | C11 | C13 | 39.8° | 41.6° |
N | C10 | C14 | C13 | 24.1° | 25.2° |
C10 | N | C15 | C16 | 118.6° | 75.8° |
N | C10 | C9 | H91C | 66.8° | 55.7° |
N | C10 | C9 | H92C | 171.0° | 176.1° |
C10 | N | C11 | H11 | 161.8° | 163.5° |
N | C10 | C14 | H141 | 95.9° | 144.0° |
N | C10 | C14 | H142 | 146.1° | 93.7° |
C10 | N | C15 | H151 | 1.4° | 44.1° |
C10 | N | C15 | H152 | 122.5° | 164.2° |
N | C11 | C12 | C8 | 53.6° | 64.0° |
C11 | N | C10 | C9 | 76.9° | 72.6° |
C11 | N | C10 | C14 | 39.7° | 41.6° |
N | C11 | C12 | C13 | 113.6° | 111.6° |
N | C11 | C12 | H11 | 124.0° | 124.4° |
N | C11 | C13 | H11 | 123.9° | 122.3° |
N | C11 | C13 | C14 | 25.1° | 25.1° |
C11 | N | C15 | C16 | 127.9° | 169.7° |
N | C11 | C12 | H121 | 173.6° | 176.1° |
N | C11 | C12 | H122 | 64.0° | 55.9° |
N | C11 | C13 | H131 | 145.1° | 144.0° |
N | C11 | C13 | H132 | 96.5° | 93.7° |
C11 | N | C10 | H10 | 161.6° | 163.3° |
C11 | N | C15 | H151 | 112.2° | 70.3° |
C11 | N | C15 | H152 | 8.9° | 49.7° |
N | C15 | C16 | O3 | 76.6° | 63.5° |
C15 | N | C10 | C9 | 164.1° | 168.3° |
C15 | N | C10 | C14 | 79.2° | 77.5° |
C15 | N | C11 | C12 | 163.1° | 168.4° |
C15 | N | C11 | C13 | 80.2° | 77.6° |
N | C15 | C16 | H151 | 120.0° | 119.9° |
N | C15 | C16 | H152 | 119.0° | 120.0° |
N | C15 | C16 | C17 | 158.9° | 176.5° |
C15 | N | C11 | H11 | 41.8° | 44.4° |
C15 | N | C10 | H10 | 42.7° | 44.2° |
N | C15 | H151 | H152 | 119.0° | 120.0° |
N | C15 | C16 | H16 | 42.0° | 56.6° |
O1 | C1 | C2 | O2 | 177.3° | 179.8° |
O1 | C1 | C2 | C3 | 157.6° | 179.9° |
O1 | C1 | C2 | C7 | 19.9° | 0.3° |
C1 | O1 | C8 | C9 | 157.9° | 150.0° |
C1 | O1 | C8 | C12 | 77.9° | 89.7° |
C1 | O1 | C8 | H8 | 39.4° | 30.2° |
C2 | C1 | O1 | C8 | 169.2° | 180.0° |
C1 | C2 | C3 | C7 | 177.6° | 179.7° |
C1 | C2 | C3 | C4 | 178.1° | 179.8° |
C1 | C2 | C7 | C6 | 178.2° | 180.0° |
C1 | C2 | C7 | H7 | 1.8° | 0.1° |
C1 | C2 | C3 | H3 | 1.9° | 0.0° |
O2 | C1 | O1 | C8 | 13.6° | 0.2° |
O2 | C1 | C2 | C3 | 19.6° | 0.3° |
O2 | C1 | C2 | C7 | 162.8° | 179.9° |
O1 | C8 | C9 | C12 | 121.9° | 120.1° |
O1 | C8 | C9 | H8 | 121.0° | 119.9° |
O1 | C8 | C12 | H8 | 120.9° | 119.9° |
O1 | C8 | C9 | C10 | 93.1° | 66.1° |
O1 | C8 | C12 | C11 | 91.7° | 66.1° |
O1 | C8 | C12 | H121 | 28.3° | 53.8° |
O1 | C8 | C12 | H122 | 150.7° | 174.0° |
O1 | C8 | C9 | H91C | 146.9° | 174.1° |
O1 | C8 | C9 | H92C | 24.6° | 53.7° |
C2 | C3 | C4 | H3 | 180.0° | 179.7° |
C2 | C3 | C4 | C5 | 0.3° | 0.6° |
C3 | C2 | C7 | C6 | 0.6° | 0.3° |
C3 | C2 | C7 | H7 | 179.4° | 179.8° |
C2 | C3 | C4 | H4 | 179.7° | 179.7° |
C7 | C2 | C3 | C4 | 0.6° | 0.6° |
C2 | C7 | C6 | C5 | 0.3° | 0.0° |
C2 | C7 | C6 | H7 | 180.0° | 179.9° |
C7 | C2 | C3 | H3 | 179.5° | 179.7° |
C2 | C7 | C6 | H6 | 179.7° | 180.0° |
C3 | C4 | C5 | H4 | 180.0° | 179.8° |
C3 | C4 | C5 | C6 | 0.0° | 0.3° |
C3 | C4 | C5 | H5 | 180.0° | 179.7° |
O3 | C16 | C15 | C17 | 124.5° | 120.0° |
O3 | C16 | C15 | H16 | 118.6° | 120.0° |
O3 | C16 | C17 | H16 | 118.6° | 120.0° |
O3 | C16 | C17 | C18 | 102.3° | 145.0° |
O3 | C16 | C17 | C22 | 76.4° | 34.8° |
O3 | C16 | C15 | H151 | 163.4° | 176.6° |
O3 | C16 | C15 | H152 | 42.4° | 56.6° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 0.0° | 0.0° |
C5 | C4 | C3 | H3 | 179.8° | 179.7° |
C4 | C5 | C6 | H6 | 180.0° | 180.0° |
C5 | C6 | C7 | H6 | 180.0° | 180.0° |
C5 | C6 | C7 | H7 | 179.7° | 179.9° |
C6 | C5 | C4 | H4 | 180.0° | 180.0° |
C7 | C6 | C5 | H5 | 180.0° | 180.0° |
C9 | C8 | C12 | H8 | 118.3° | 120.0° |
C8 | C9 | C10 | H91C | 120.0° | 119.8° |
C8 | C9 | C10 | H92C | 117.8° | 119.8° |
C8 | C9 | C10 | C14 | 61.3° | 47.6° |
C9 | C8 | C12 | C11 | 29.0° | 54.0° |
C9 | C8 | C12 | H121 | 149.0° | 173.8° |
C9 | C8 | C12 | H122 | 88.6° | 65.9° |
C8 | C9 | H91C | H92C | 118.0° | 120.3° |
C8 | C9 | C10 | H10 | 176.5° | 172.0° |
C12 | C8 | C9 | C10 | 28.8° | 54.0° |
C8 | C12 | C11 | H121 | 120.0° | 119.8° |
C8 | C12 | C11 | H122 | 117.6° | 119.9° |
C8 | C12 | C11 | C13 | 60.0° | 47.6° |
C8 | C12 | H121 | H122 | 117.8° | 120.3° |
C12 | C8 | C9 | H91C | 91.2° | 65.8° |
C12 | C8 | C9 | H92C | 146.6° | 173.8° |
C8 | C12 | C11 | H11 | 177.6° | 171.6° |
C9 | C10 | C14 | H10 | 121.7° | 124.6° |
C9 | C10 | C14 | C13 | 91.0° | 88.6° |
C10 | C9 | C8 | H8 | 145.9° | 174.1° |
C10 | C9 | H91C | H92C | 117.9° | 120.3° |
C9 | C10 | C14 | H141 | 149.0° | 30.2° |
C9 | C10 | C14 | H142 | 31.0° | 152.6° |
C10 | C14 | C13 | C11 | 0.6° | 0.0° |
C10 | C14 | C13 | H141 | 120.0° | 118.9° |
C10 | C14 | C13 | H142 | 122.0° | 119.0° |
C14 | C10 | C9 | H91C | 178.7° | 167.4° |
C14 | C10 | C9 | H92C | 56.5° | 72.2° |
C10 | C14 | C13 | H131 | 120.6° | 118.8° |
C10 | C14 | C13 | H132 | 121.0° | 118.8° |
C10 | C14 | H141 | H142 | 122.1° | 122.4° |
C12 | C11 | C13 | H11 | 121.7° | 124.0° |
C12 | C11 | C13 | C14 | 89.3° | 88.5° |
C11 | C12 | C8 | H8 | 147.4° | 174.0° |
C11 | C12 | H121 | H122 | 117.8° | 120.3° |
C12 | C11 | C13 | H131 | 30.7° | 30.3° |
C12 | C11 | C13 | H132 | 149.1° | 152.6° |
C11 | C13 | C14 | H131 | 120.0° | 118.8° |
C11 | C13 | C14 | H132 | 121.6° | 118.8° |
C13 | C11 | C12 | H121 | 60.0° | 72.3° |
C13 | C11 | C12 | H122 | 177.6° | 167.5° |
C11 | C13 | H131 | H132 | 121.7° | 122.2° |
C11 | C13 | C14 | H141 | 120.6° | 118.9° |
C11 | C13 | C14 | H142 | 121.4° | 118.9° |
C14 | C13 | C11 | H11 | 149.0° | 147.5° |
C14 | C13 | H131 | H132 | 121.7° | 122.3° |
C13 | C14 | H141 | H142 | 122.2° | 122.2° |
C13 | C14 | C10 | H10 | 147.4° | 146.9° |
C15 | C16 | C17 | H16 | 117.0° | 120.0° |
C15 | C16 | C17 | C18 | 133.3° | 95.0° |
C15 | C16 | C17 | C22 | 48.0° | 85.3° |
C16 | C15 | H151 | H152 | 119.0° | 120.0° |
C15 | C16 | O3 | HA | 105.4° | 60.0° |
C16 | C17 | C18 | C22 | 178.8° | 179.7° |
C16 | C17 | C18 | C19 | 179.6° | 179.6° |
C16 | C17 | C22 | C21 | 179.6° | 180.0° |
C17 | C16 | C15 | H151 | 38.9° | 56.6° |
C17 | C16 | C15 | H152 | 82.1° | 63.4° |
C17 | C16 | O3 | HA | 20.3° | 60.0° |
C16 | C17 | C22 | H22 | 0.4° | 0.0° |
C16 | C17 | C18 | H18 | 0.4° | 0.0° |
C17 | C18 | C19 | H18 | 180.0° | 179.6° |
C17 | C18 | C19 | C20 | 0.3° | 0.6° |
C18 | C17 | C22 | C21 | 0.9° | 0.3° |
C18 | C17 | C16 | H16 | 16.3° | 25.0° |
C18 | C17 | C22 | H22 | 179.1° | 179.7° |
C17 | C18 | C19 | H19 | 179.7° | 179.7° |
C22 | C17 | C18 | C19 | 0.8° | 0.6° |
C17 | C22 | C21 | C20 | 0.5° | 0.0° |
C17 | C22 | C21 | H22 | 180.0° | 180.0° |
C22 | C17 | C16 | H16 | 165.0° | 154.8° |
C22 | C17 | C18 | H18 | 179.2° | 179.8° |
C17 | C22 | C21 | H21 | 179.5° | 180.0° |
C18 | C19 | C20 | H19 | 180.0° | 179.7° |
C18 | C19 | C20 | C21 | 0.1° | 0.4° |
C18 | C19 | C20 | H20 | 179.9° | 179.7° |
C19 | C20 | C21 | H20 | 180.0° | 179.9° |
C19 | C20 | C21 | C22 | 0.0° | 0.0° |
C20 | C19 | C18 | H18 | 179.7° | 179.8° |
C19 | C20 | C21 | H21 | 180.0° | 180.0° |
C20 | C21 | C22 | H21 | 180.0° | 180.0° |
C20 | C21 | C22 | H22 | 179.5° | 180.0° |
C21 | C20 | C19 | H19 | 179.9° | 180.0° |
C22 | C21 | C20 | H20 | 180.0° | 180.0° |
H7 | C7 | C6 | H6 | 0.3° | 0.1° |
H3 | C3 | C4 | H4 | 0.2° | 0.1° |
H6 | C6 | C5 | H5 | 0.0° | 0.0° |
H5 | C5 | C4 | H4 | 0.0° | 0.0° |
H8 | C8 | C12 | H121 | 92.6° | 66.1° |
H8 | C8 | C12 | H122 | 29.8° | 54.1° |
H8 | C8 | C9 | H91C | 25.9° | 54.2° |
H8 | C8 | C9 | H92C | 96.3° | 66.2° |
H121 | C12 | C11 | H11 | 62.4° | 51.8° |
H122 | C12 | C11 | H11 | 60.0° | 68.5° |
H91C | C9 | C10 | H10 | 56.5° | 68.2° |
H92C | C9 | C10 | H10 | 65.7° | 52.2° |
H11 | C11 | C13 | H131 | 91.0° | 93.7° |
H11 | C11 | C13 | H132 | 27.4° | 28.6° |
H131 | C13 | C14 | H141 | 119.4° | 0.0° |
H131 | C13 | C14 | H142 | 1.4° | 122.2° |
H132 | C13 | C14 | H141 | 1.0° | 122.3° |
H132 | C13 | C14 | H142 | 117.1° | 0.1° |
H141 | C14 | C10 | H10 | 27.4° | 94.3° |
H142 | C14 | C10 | H10 | 90.6° | 28.0° |
H151 | C15 | C16 | H16 | 78.0° | 63.4° |
H152 | C15 | C16 | H16 | 161.0° | 176.6° |
H16 | C16 | O3 | HA | 137.4° | 180.0° |
H22 | C22 | C21 | H21 | 0.5° | 0.0° |
H18 | C18 | C19 | H19 | 0.4° | 0.1° |
H21 | C21 | C20 | H20 | 0.0° | 0.0° |
H20 | C20 | C19 | H19 | 0.1° | 0.0° |