GVK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.72Å | 1.73Å | |
| C2 | C3 | sing | 1.40Å | 1.38Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | |
| C2 | C7 | doub | 1.40Å | 1.38Å | |
| C6 | C7 | sing | 1.40Å | 1.38Å | |
| C5 | C8 | sing | 1.56Å | 1.53Å | |
| C8 | C9 | sing | 1.57Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | N11 | sing | 1.46Å | 1.49Å | |
| N11 | C14 | sing | 1.46Å | 1.49Å | |
| C8 | C15 | sing | 1.57Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C8 | C16 | sing | 1.55Å | 1.55Å | |
| C16 | C17 | sing | 1.39Å | 1.39Å | |
| C17 | C18 | doub | 1.39Å | 1.38Å | |
| C18 | C19 | sing | 1.40Å | 1.39Å | |
| C19 | C20 | doub | 1.40Å | 1.39Å | |
| C16 | C21 | doub | 1.39Å | 1.39Å | |
| C20 | C21 | sing | 1.39Å | 1.38Å | |
| C19 | C22 | sing | 1.45Å | 1.49Å | |
| C22 | N23 | sing | 1.35Å | 1.35Å | |
| N23 | C24 | doub | 1.36Å | 1.34Å | |
| C24 | N25 | sing | 1.35Å | 1.33Å | |
| N25 | C26 | doub | 1.34Å | 1.34Å | |
| C26 | N27 | sing | 1.37Å | 1.36Å | |
| N27 | C29 | sing | 1.37Å | 1.35Å | |
| C29 | N30 | doub | 1.32Å | 1.34Å | |
| C22 | C31 | doub | 1.38Å | 1.40Å | |
| C26 | C31 | sing | 1.39Å | 1.39Å | |
| N30 | C31 | sing | 1.37Å | 1.41Å | |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.08Å | |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C9 | H9C1 | sing | 1.10Å | 1.10Å | |
| C9 | H9C2 | sing | 1.10Å | 1.10Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.10Å | 1.10Å | |
| C10 | H101 | sing | 1.10Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| N11 | H11 | sing | 1.02Å | 1.00Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N27 | H27 | sing | 1.01Å | 1.00Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C3 | 120.0° | 120.0° |
| CL1 | C2 | C7 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C3 | C2 | C7 | 120.0° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.8° |
| C3 | C4 | C5 | 120.4° | 119.9° |
| C4 | C3 | H3 | 120.0° | 119.2° |
| C3 | C4 | H4 | 119.8° | 119.5° |
| C4 | C5 | C6 | 119.1° | 120.2° |
| C4 | C5 | C8 | 120.0° | 119.9° |
| C5 | C4 | H4 | 119.8° | 120.6° |
| C5 | C6 | C7 | 120.4° | 119.9° |
| C6 | C5 | C8 | 120.9° | 119.9° |
| C5 | C6 | H6 | 119.8° | 120.6° |
| C2 | C7 | C6 | 120.0° | 120.0° |
| C2 | C7 | H7 | 120.0° | 120.8° |
| C6 | C7 | H7 | 120.0° | 119.2° |
| C7 | C6 | H6 | 119.8° | 119.5° |
| C5 | C8 | C9 | 108.1° | 108.5° |
| C5 | C8 | C15 | 106.2° | 112.5° |
| C5 | C8 | C16 | 110.3° | 107.4° |
| C8 | C9 | C10 | 113.0° | 114.5° |
| C9 | C8 | C15 | 107.1° | 103.9° |
| C9 | C8 | C16 | 110.6° | 114.4° |
| C8 | C9 | H9C1 | 108.3° | 109.2° |
| C8 | C9 | H9C2 | 107.5° | 109.4° |
| C9 | C10 | N11 | 109.0° | 112.0° |
| C10 | C9 | H9C1 | 108.3° | 108.5° |
| C10 | C9 | H9C2 | 107.5° | 108.7° |
| C9 | C10 | H101 | 109.6° | 110.1° |
| C9 | C10 | H102 | 109.8° | 108.9° |
| C10 | N11 | C14 | 110.0° | 111.1° |
| N11 | C10 | H101 | 109.7° | 110.1° |
| N11 | C10 | H102 | 109.7° | 108.8° |
| C10 | N11 | H11 | 109.3° | 109.4° |
| N11 | C14 | C15 | 109.9° | 110.7° |
| C14 | N11 | H11 | 109.3° | 109.5° |
| N11 | C14 | H141 | 109.3° | 108.6° |
| N11 | C14 | H142 | 109.2° | 110.6° |
| C8 | C15 | C14 | 113.2° | 113.5° |
| C15 | C8 | C16 | 114.3° | 110.3° |
| C8 | C15 | H151 | 108.2° | 109.4° |
| C8 | C15 | H152 | 107.4° | 109.4° |
| C14 | C15 | H151 | 108.3° | 109.0° |
| C14 | C15 | H152 | 107.4° | 109.3° |
| C15 | C14 | H141 | 109.3° | 108.9° |
| C15 | C14 | H142 | 109.2° | 111.1° |
| C8 | C16 | C17 | 122.3° | 119.9° |
| C8 | C16 | C21 | 119.4° | 119.9° |
| C16 | C17 | C18 | 120.8° | 119.9° |
| C17 | C16 | C21 | 118.3° | 120.2° |
| C16 | C17 | H17 | 119.6° | 120.6° |
| C17 | C18 | C19 | 120.7° | 120.0° |
| C18 | C17 | H17 | 119.6° | 119.5° |
| C17 | C18 | H18 | 119.7° | 119.2° |
| C18 | C19 | C20 | 118.4° | 119.9° |
| C18 | C19 | C22 | 120.9° | 120.0° |
| C19 | C18 | H18 | 119.7° | 120.8° |
| C19 | C20 | C21 | 120.9° | 120.0° |
| C20 | C19 | C22 | 120.6° | 120.0° |
| C19 | C20 | H20 | 119.6° | 120.8° |
| C16 | C21 | C20 | 120.9° | 119.9° |
| C16 | C21 | H21 | 119.6° | 120.6° |
| C20 | C21 | H21 | 119.6° | 119.5° |
| C21 | C20 | H20 | 119.6° | 119.1° |
| C19 | C22 | N23 | 116.6° | 118.3° |
| C19 | C22 | C31 | 124.6° | 121.7° |
| C22 | N23 | C24 | 118.0° | 117.0° |
| N23 | C22 | C31 | 118.7° | 120.0° |
| N23 | C24 | N25 | 128.8° | 128.8° |
| N23 | C24 | H24 | 115.6° | 115.6° |
| C24 | N25 | C26 | 111.7° | 110.5° |
| N25 | C24 | H24 | 115.6° | 115.6° |
| N25 | C26 | N27 | 128.2° | 127.6° |
| N25 | C26 | C31 | 125.8° | 127.2° |
| C26 | N27 | C29 | 108.0° | 107.1° |
| N27 | C26 | C31 | 106.0° | 105.2° |
| C26 | N27 | H27 | 126.0° | 126.5° |
| N27 | C29 | N30 | 112.3° | 112.1° |
| C29 | N27 | H27 | 126.0° | 126.3° |
| N27 | C29 | H29 | 123.9° | 121.9° |
| C29 | N30 | C31 | 104.0° | 104.8° |
| N30 | C29 | H29 | 123.9° | 126.0° |
| C22 | C31 | C26 | 116.9° | 116.5° |
| C22 | C31 | N30 | 133.4° | 132.8° |
| C26 | C31 | N30 | 109.7° | 110.7° |
| H9C1 | C9 | H9C2 | 112.2° | 106.2° |
| H151 | C15 | H152 | 112.4° | 105.9° |
| H101 | C10 | H102 | 109.1° | 106.7° |
| H141 | C14 | H142 | 109.8° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C3 | C7 | 179.7° | 180.0° |
| CL1 | C2 | C3 | C4 | 179.6° | 179.9° |
| CL1 | C2 | C7 | C6 | 179.3° | 180.0° |
| CL1 | C2 | C3 | H3 | 0.4° | 0.0° |
| CL1 | C2 | C7 | H7 | 0.7° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C7 | C6 | 0.4° | 0.0° |
| C3 | C2 | C7 | H7 | 179.6° | 180.0° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.0° |
| C3 | C4 | C5 | C8 | 178.9° | 179.9° |
| C4 | C5 | C6 | C8 | 177.8° | 179.9° |
| C4 | C5 | C6 | C7 | 0.8° | 0.0° |
| C4 | C5 | C8 | C9 | 164.3° | 145.9° |
| C4 | C5 | C8 | C15 | 49.6° | 31.6° |
| C4 | C5 | C8 | C16 | 74.7° | 90.0° |
| C5 | C4 | C3 | H3 | 179.3° | 180.0° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C5 | C6 | C7 | C2 | 0.0° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | C5 | C8 | C9 | 13.5° | 34.1° |
| C6 | C5 | C8 | C15 | 128.1° | 148.4° |
| C6 | C5 | C8 | C16 | 107.5° | 90.1° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 178.8° | 180.0° |
| C2 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C7 | C6 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C8 | 178.6° | 179.9° |
| C5 | C8 | C9 | C15 | 114.0° | 119.8° |
| C5 | C8 | C9 | C16 | 120.8° | 119.9° |
| C5 | C8 | C9 | C10 | 167.9° | 171.0° |
| C5 | C8 | C15 | C16 | 121.8° | 119.9° |
| C5 | C8 | C15 | C14 | 167.7° | 170.8° |
| C5 | C8 | C16 | C17 | 107.0° | 90.0° |
| C5 | C8 | C16 | C21 | 73.7° | 90.0° |
| C8 | C5 | C4 | H4 | 1.1° | 0.1° |
| C8 | C5 | C6 | H6 | 1.5° | 0.1° |
| C5 | C8 | C9 | H9C1 | 72.1° | 49.1° |
| C5 | C8 | C9 | H9C2 | 49.4° | 66.7° |
| C5 | C8 | C15 | H151 | 47.7° | 67.2° |
| C5 | C8 | C15 | H152 | 73.9° | 48.4° |
| C8 | C9 | C10 | H9C1 | 120.0° | 122.3° |
| C8 | C9 | C10 | H9C2 | 118.5° | 122.7° |
| C8 | C9 | C10 | N11 | 59.8° | 55.4° |
| C9 | C8 | C15 | C16 | 122.9° | 123.0° |
| C9 | C8 | C15 | C14 | 52.4° | 53.7° |
| C9 | C8 | C16 | C17 | 133.5° | 149.5° |
| C9 | C8 | C16 | C21 | 45.8° | 30.5° |
| C8 | C9 | H9C1 | H9C2 | 118.6° | 117.9° |
| C9 | C8 | C15 | H151 | 67.6° | 175.7° |
| C9 | C8 | C15 | H152 | 170.8° | 68.7° |
| C8 | C9 | C10 | H101 | 60.2° | 67.5° |
| C8 | C9 | C10 | H102 | 180.0° | 175.8° |
| C9 | C10 | N11 | H101 | 120.0° | 122.9° |
| C9 | C10 | N11 | H102 | 120.2° | 120.5° |
| C9 | C10 | N11 | C14 | 61.7° | 56.9° |
| C10 | C9 | C8 | C15 | 53.9° | 51.2° |
| C10 | C9 | C8 | C16 | 71.3° | 69.1° |
| C10 | C9 | H9C1 | H9C2 | 118.6° | 116.6° |
| C9 | C10 | H101 | H102 | 120.2° | 118.1° |
| C9 | C10 | N11 | H11 | 178.3° | 177.9° |
| C10 | N11 | C14 | H11 | 120.0° | 121.0° |
| C10 | N11 | C14 | C15 | 60.7° | 59.3° |
| N11 | C10 | C9 | H9C1 | 179.8° | 66.9° |
| N11 | C10 | C9 | H9C2 | 58.7° | 178.1° |
| N11 | C10 | H101 | H102 | 120.2° | 118.0° |
| C10 | N11 | C14 | H141 | 59.3° | 178.7° |
| C10 | N11 | C14 | H142 | 179.5° | 64.4° |
| N11 | C14 | C15 | C8 | 57.3° | 60.5° |
| N11 | C14 | C15 | H141 | 120.0° | 119.3° |
| N11 | C14 | C15 | H142 | 119.8° | 123.4° |
| N11 | C14 | C15 | H151 | 62.7° | 177.3° |
| N11 | C14 | C15 | H152 | 175.7° | 61.9° |
| C14 | N11 | C10 | H101 | 58.3° | 66.0° |
| C14 | N11 | C10 | H102 | 178.1° | 177.4° |
| N11 | C14 | H141 | H142 | 119.8° | 119.3° |
| C8 | C15 | C14 | H151 | 120.0° | 122.2° |
| C8 | C15 | C14 | H152 | 118.4° | 122.4° |
| C15 | C8 | C16 | C17 | 12.5° | 32.9° |
| C15 | C8 | C16 | C21 | 166.8° | 147.1° |
| C15 | C8 | C9 | H9C1 | 173.9° | 70.7° |
| C15 | C8 | C9 | H9C2 | 64.6° | 173.4° |
| C8 | C15 | H151 | H152 | 118.5° | 117.9° |
| C8 | C15 | C14 | H141 | 62.7° | 179.8° |
| C8 | C15 | C14 | H142 | 177.1° | 62.9° |
| C14 | C15 | C8 | C16 | 70.5° | 69.3° |
| C14 | C15 | H151 | H152 | 118.5° | 117.5° |
| C15 | C14 | N11 | H11 | 179.3° | 179.7° |
| C15 | C14 | H141 | H142 | 119.8° | 120.0° |
| C8 | C16 | C17 | C21 | 179.3° | 179.9° |
| C8 | C16 | C17 | C18 | 179.4° | 179.9° |
| C8 | C16 | C21 | C20 | 179.2° | 180.0° |
| C16 | C8 | C9 | H9C1 | 48.7° | 169.0° |
| C16 | C8 | C9 | H9C2 | 170.2° | 53.2° |
| C16 | C8 | C15 | H151 | 169.5° | 52.7° |
| C16 | C8 | C15 | H152 | 47.9° | 168.3° |
| C8 | C16 | C17 | H17 | 0.6° | 0.1° |
| C8 | C16 | C21 | H21 | 0.8° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.0° |
| C17 | C16 | C21 | C20 | 0.2° | 0.0° |
| C17 | C16 | C21 | H21 | 179.8° | 179.9° |
| C16 | C17 | C18 | H18 | 179.4° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.5° | 0.0° |
| C18 | C17 | C16 | C21 | 0.1° | 0.0° |
| C17 | C18 | C19 | C22 | 178.4° | 179.9° |
| C18 | C19 | C20 | C22 | 176.9° | 179.9° |
| C18 | C19 | C20 | C21 | 1.8° | 0.1° |
| C18 | C19 | C22 | N23 | 23.5° | 89.8° |
| C18 | C19 | C22 | C31 | 160.4° | 90.0° |
| C19 | C18 | C17 | H17 | 179.4° | 180.0° |
| C18 | C19 | C20 | H20 | 178.3° | 180.0° |
| C19 | C20 | C21 | C16 | 1.1° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C20 | C19 | C22 | N23 | 153.3° | 90.1° |
| C20 | C19 | C22 | C31 | 22.8° | 90.1° |
| C19 | C20 | C21 | H21 | 178.9° | 179.9° |
| C20 | C19 | C18 | H18 | 178.5° | 180.0° |
| C16 | C21 | C20 | H21 | 180.0° | 180.0° |
| C21 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C21 | C20 | H20 | 178.9° | 180.0° |
| C21 | C20 | C19 | C22 | 178.6° | 180.0° |
| C19 | C22 | N23 | C31 | 176.3° | 179.8° |
| C19 | C22 | N23 | C24 | 179.1° | 179.8° |
| C19 | C22 | C31 | C26 | 177.9° | 179.9° |
| C19 | C22 | C31 | N30 | 3.4° | 0.1° |
| C22 | C19 | C18 | H18 | 1.7° | 0.1° |
| C22 | C19 | C20 | H20 | 1.4° | 0.1° |
| C22 | N23 | C24 | N25 | 2.4° | 0.0° |
| N23 | C22 | C31 | C26 | 1.9° | 0.1° |
| N23 | C22 | C31 | N30 | 179.4° | 179.9° |
| C22 | N23 | C24 | H24 | 177.5° | 179.9° |
| N23 | C24 | N25 | H24 | 180.0° | 180.0° |
| N23 | C24 | N25 | C26 | 0.9° | 0.0° |
| C24 | N23 | C22 | C31 | 2.8° | 0.0° |
| C24 | N25 | C26 | N27 | 179.9° | 179.9° |
| C24 | N25 | C26 | C31 | 0.2° | 0.0° |
| N25 | C26 | N27 | C31 | 179.7° | 179.9° |
| N25 | C26 | N27 | C29 | 179.4° | 180.0° |
| N25 | C26 | C31 | C22 | 0.4° | 0.1° |
| N25 | C26 | C31 | N30 | 179.4° | 179.9° |
| C26 | N25 | C24 | H24 | 179.1° | 179.9° |
| N25 | C26 | N27 | H27 | 0.7° | 0.1° |
| C26 | N27 | C29 | H27 | 180.0° | 180.0° |
| C26 | N27 | C29 | N30 | 0.3° | 0.0° |
| N27 | C26 | C31 | C22 | 179.4° | 180.0° |
| N27 | C26 | C31 | N30 | 0.3° | 0.0° |
| C26 | N27 | C29 | H29 | 179.7° | 179.9° |
| N27 | C29 | N30 | H29 | 180.0° | 180.0° |
| C29 | N27 | C26 | C31 | 0.4° | 0.0° |
| N27 | C29 | N30 | C31 | 0.1° | 0.0° |
| C29 | N30 | C31 | C22 | 179.0° | 180.0° |
| C29 | N30 | C31 | C26 | 0.2° | 0.0° |
| N30 | C29 | N27 | H27 | 179.7° | 180.0° |
| C22 | C31 | C26 | N30 | 179.0° | 180.0° |
| C31 | C26 | N27 | H27 | 179.6° | 180.0° |
| C31 | N30 | C29 | H29 | 179.9° | 179.9° |
| H3 | C3 | C4 | H4 | 0.7° | 0.0° |
| H7 | C7 | C6 | H6 | 0.0° | 0.0° |
| H9C1 | C9 | C10 | H101 | 59.8° | 170.2° |
| H9C1 | C9 | C10 | H102 | 60.0° | 53.5° |
| H9C2 | C9 | C10 | H101 | 178.7° | 55.2° |
| H9C2 | C9 | C10 | H102 | 61.5° | 61.5° |
| H151 | C15 | C14 | H141 | 177.3° | 58.0° |
| H151 | C15 | C14 | H142 | 57.1° | 59.3° |
| H152 | C15 | C14 | H141 | 55.7° | 57.3° |
| H152 | C15 | C14 | H142 | 64.5° | 174.7° |
| H101 | C10 | N11 | H11 | 61.7° | 55.0° |
| H102 | C10 | N11 | H11 | 58.1° | 61.7° |
| H11 | N11 | C14 | H141 | 60.7° | 60.3° |
| H11 | N11 | C14 | H142 | 59.5° | 56.6° |
| H17 | C17 | C18 | H18 | 0.6° | 0.1° |
| H21 | C21 | C20 | H20 | 1.1° | 0.1° |
| H27 | N27 | C29 | H29 | 0.3° | 0.0° |
