2KV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C17 | sing | 1.53Å | 1.55Å | |
| C22 | C21 | sing | 1.53Å | 1.56Å | |
| C17 | C2 | sing | 1.50Å | 1.52Å | |
| C10 | C8 | sing | 1.53Å | 1.56Å | |
| C10 | C5 | sing | 1.53Å | 1.58Å | |
| O6 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.33Å | 1.38Å | |
| C21 | C13 | sing | 1.53Å | 1.55Å | |
| C8 | C3 | sing | 1.53Å | 1.59Å | |
| CL1 | C12 | sing | 1.74Å | 1.74Å | |
| N1 | C13 | sing | 1.46Å | 1.49Å | |
| N1 | C5 | sing | 1.47Å | 1.49Å | |
| C5 | C11 | sing | 1.53Å | 1.58Å | |
| C7 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C3 | sing | 1.53Å | 1.57Å | |
| C16 | N15 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | sing | 1.51Å | 1.57Å | |
| C3 | C9 | sing | 1.53Å | 1.58Å | |
| C4 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C9 | sing | 1.53Å | 1.56Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C10 | H23 | sing | 1.09Å | 1.10Å | |
| N15 | H24 | sing | 1.01Å | 1.00Å | |
| N15 | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C22 | C21 | 110.4° | 108.4° |
| C22 | C17 | C2 | 112.3° | 109.9° |
| C22 | C17 | H7 | 108.8° | 109.4° |
| C22 | C17 | H8 | 108.8° | 109.3° |
| C17 | C22 | H14 | 109.2° | 109.7° |
| C17 | C22 | H15 | 109.2° | 109.7° |
| C22 | C21 | C13 | 109.7° | 108.7° |
| C22 | C21 | H12 | 109.4° | 109.6° |
| C22 | C21 | H13 | 109.4° | 109.7° |
| C21 | C22 | H14 | 109.2° | 109.7° |
| C21 | C22 | H15 | 109.2° | 109.7° |
| C17 | C2 | O6 | 113.9° | 118.2° |
| C17 | C2 | N1 | 122.7° | 123.5° |
| C2 | C17 | H7 | 108.8° | 109.4° |
| C2 | C17 | H8 | 108.8° | 109.4° |
| C8 | C10 | C5 | 112.5° | 109.5° |
| C10 | C8 | C3 | 116.3° | 109.5° |
| C10 | C8 | H18 | 107.7° | 109.5° |
| C10 | C8 | H19 | 107.7° | 109.4° |
| C8 | C10 | H22 | 108.7° | 109.5° |
| C8 | C10 | H23 | 108.7° | 109.4° |
| C10 | C5 | N1 | 115.6° | 109.5° |
| C10 | C5 | C11 | 116.4° | 109.5° |
| C10 | C5 | H16 | 102.4° | 109.5° |
| C5 | C10 | H22 | 108.7° | 109.5° |
| C5 | C10 | H23 | 108.7° | 109.5° |
| O6 | C2 | N1 | 123.4° | 118.3° |
| C2 | N1 | C13 | 121.6° | 124.1° |
| C2 | N1 | C5 | 117.7° | 117.9° |
| C21 | C13 | N1 | 117.2° | 110.5° |
| C21 | C13 | H3 | 107.5° | 109.3° |
| C21 | C13 | H4 | 107.5° | 109.3° |
| C13 | C21 | H12 | 109.4° | 109.6° |
| C13 | C21 | H13 | 109.4° | 109.6° |
| C8 | C3 | C16 | 112.7° | 109.5° |
| C8 | C3 | C4 | 112.3° | 109.5° |
| C8 | C3 | C9 | 107.2° | 109.5° |
| C3 | C8 | H18 | 107.8° | 109.5° |
| C3 | C8 | H19 | 107.7° | 109.5° |
| CL1 | C12 | C7 | 116.4° | 120.0° |
| CL1 | C12 | C20 | 122.6° | 120.0° |
| C13 | N1 | C5 | 120.7° | 118.0° |
| N1 | C13 | H3 | 107.5° | 109.3° |
| N1 | C13 | H4 | 107.5° | 109.2° |
| N1 | C5 | C11 | 114.1° | 109.5° |
| N1 | C5 | H16 | 103.1° | 109.4° |
| C5 | C11 | C9 | 115.5° | 109.5° |
| C5 | C11 | H1 | 108.0° | 109.4° |
| C5 | C11 | H2 | 107.9° | 109.4° |
| C11 | C5 | H16 | 102.4° | 109.5° |
| C12 | C7 | C4 | 122.4° | 120.0° |
| C7 | C12 | C20 | 120.9° | 119.9° |
| C12 | C7 | H17 | 118.8° | 120.0° |
| C7 | C4 | C3 | 121.2° | 120.0° |
| C7 | C4 | C18 | 115.8° | 120.0° |
| C4 | C7 | H17 | 118.8° | 120.0° |
| C12 | C20 | C19 | 118.4° | 120.0° |
| C12 | C20 | H11 | 120.8° | 120.0° |
| C3 | C16 | N15 | 115.0° | 109.5° |
| C16 | C3 | C4 | 103.1° | 109.4° |
| C16 | C3 | C9 | 107.7° | 109.5° |
| C3 | C16 | H5 | 108.1° | 109.5° |
| C3 | C16 | H6 | 108.1° | 109.4° |
| N15 | C16 | H5 | 108.1° | 109.5° |
| N15 | C16 | H6 | 108.1° | 109.5° |
| C16 | N15 | H24 | 109.5° | 111.0° |
| C16 | N15 | H25 | 109.5° | 111.0° |
| C4 | C3 | C9 | 113.8° | 109.5° |
| C3 | C4 | C18 | 122.7° | 120.0° |
| C3 | C9 | C11 | 112.8° | 109.5° |
| C3 | C9 | H20 | 108.6° | 109.5° |
| C3 | C9 | H21 | 108.6° | 109.5° |
| C4 | C18 | C19 | 122.6° | 120.0° |
| C4 | C18 | H9 | 118.7° | 120.0° |
| C9 | C11 | H1 | 107.9° | 109.5° |
| C9 | C11 | H2 | 108.0° | 109.5° |
| C11 | C9 | H20 | 108.7° | 109.4° |
| C11 | C9 | H21 | 108.6° | 109.5° |
| C20 | C19 | C18 | 119.8° | 120.1° |
| C20 | C19 | H10 | 120.1° | 120.0° |
| C19 | C20 | H11 | 120.8° | 120.0° |
| C19 | C18 | H9 | 118.7° | 120.0° |
| C18 | C19 | H10 | 120.1° | 120.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.3° |
| H5 | C16 | H6 | 109.4° | 109.4° |
| H7 | C17 | H8 | 109.5° | 109.4° |
| H12 | C21 | H13 | 109.5° | 109.6° |
| H14 | C22 | H15 | 109.5° | 109.7° |
| H18 | C8 | H19 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.4° | 109.5° |
| H22 | C10 | H23 | 109.4° | 109.5° |
| H24 | N15 | H25 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C22 | C21 | H14 | 120.1° | 119.7° |
| C17 | C22 | C21 | H15 | 120.1° | 119.8° |
| C22 | C17 | C2 | H7 | 120.4° | 120.1° |
| C22 | C17 | C2 | H8 | 120.4° | 120.0° |
| C22 | C17 | C2 | O6 | 159.7° | 162.2° |
| C22 | C17 | C2 | N1 | 21.5° | 17.6° |
| C17 | C22 | C21 | C13 | 57.4° | 67.5° |
| C22 | C17 | H7 | H8 | 118.7° | 119.7° |
| C17 | C22 | C21 | H12 | 62.6° | 172.7° |
| C17 | C22 | C21 | H13 | 177.5° | 52.3° |
| C17 | C22 | H14 | H15 | 119.5° | 120.5° |
| C21 | C22 | C17 | C2 | 50.1° | 48.9° |
| C22 | C21 | C13 | H12 | 120.0° | 119.8° |
| C22 | C21 | C13 | H13 | 120.1° | 119.9° |
| C22 | C21 | C13 | N1 | 37.1° | 50.8° |
| C22 | C21 | C13 | H3 | 158.2° | 171.1° |
| C22 | C21 | C13 | H4 | 84.0° | 69.3° |
| C21 | C22 | C17 | H7 | 170.5° | 71.2° |
| C21 | C22 | C17 | H8 | 70.4° | 169.0° |
| C22 | C21 | H12 | H13 | 119.9° | 120.5° |
| C21 | C22 | H14 | H15 | 119.6° | 120.5° |
| C17 | C2 | O6 | N1 | 178.7° | 179.8° |
| C17 | C2 | N1 | C13 | 0.1° | 2.3° |
| C17 | C2 | N1 | C5 | 178.4° | 177.8° |
| C2 | C17 | H7 | H8 | 118.7° | 119.9° |
| C2 | C17 | C22 | H14 | 170.2° | 168.6° |
| C2 | C17 | C22 | H15 | 70.1° | 70.8° |
| C8 | C10 | C5 | H22 | 120.5° | 120.0° |
| C8 | C10 | C5 | H23 | 120.5° | 119.9° |
| C10 | C8 | C3 | H18 | 121.0° | 120.0° |
| C10 | C8 | C3 | H19 | 121.0° | 120.0° |
| C8 | C10 | C5 | N1 | 173.7° | 179.9° |
| C8 | C10 | C5 | C11 | 35.7° | 60.0° |
| C10 | C8 | C3 | C16 | 60.4° | 60.0° |
| C10 | C8 | C3 | C4 | 176.4° | 180.0° |
| C10 | C8 | C3 | C9 | 58.0° | 60.0° |
| C8 | C10 | C5 | H16 | 75.0° | 60.0° |
| C10 | C8 | H18 | H19 | 116.9° | 120.0° |
| C8 | C10 | H22 | H23 | 118.6° | 120.0° |
| C10 | C5 | N1 | C2 | 99.7° | 60.1° |
| C5 | C10 | C8 | C3 | 48.0° | 60.0° |
| C10 | C5 | N1 | C13 | 81.8° | 120.0° |
| C10 | C5 | N1 | C11 | 139.0° | 120.0° |
| C10 | C5 | N1 | H16 | 110.8° | 119.9° |
| C10 | C5 | C11 | H16 | 110.7° | 120.0° |
| C10 | C5 | C11 | C9 | 37.3° | 60.0° |
| C10 | C5 | C11 | H1 | 158.1° | 180.0° |
| C10 | C5 | C11 | H2 | 83.6° | 60.0° |
| C5 | C10 | C8 | H18 | 168.9° | 60.0° |
| C5 | C10 | C8 | H19 | 73.0° | 180.0° |
| C5 | C10 | H22 | H23 | 118.6° | 120.0° |
| O6 | C2 | N1 | C13 | 178.8° | 177.5° |
| O6 | C2 | N1 | C5 | 0.2° | 2.4° |
| O6 | C2 | C17 | H7 | 39.3° | 77.7° |
| O6 | C2 | C17 | H8 | 79.8° | 42.1° |
| C2 | N1 | C13 | C21 | 8.5° | 19.1° |
| C2 | N1 | C13 | C5 | 178.5° | 179.9° |
| C2 | N1 | C5 | C11 | 121.3° | 60.0° |
| C2 | N1 | C13 | H3 | 129.6° | 139.4° |
| C2 | N1 | C13 | H4 | 112.6° | 101.0° |
| N1 | C2 | C17 | H7 | 141.9° | 102.5° |
| N1 | C2 | C17 | H8 | 98.9° | 137.6° |
| C2 | N1 | C5 | H16 | 11.2° | 180.0° |
| C21 | C13 | N1 | H3 | 121.1° | 120.3° |
| C21 | C13 | N1 | H4 | 121.1° | 120.2° |
| C21 | C13 | N1 | C5 | 170.0° | 161.0° |
| C21 | C13 | H3 | H4 | 116.5° | 119.6° |
| C13 | C21 | H12 | H13 | 119.9° | 120.3° |
| C13 | C21 | C22 | H14 | 177.6° | 172.7° |
| C13 | C21 | C22 | H15 | 62.7° | 52.2° |
| C8 | C3 | C4 | C7 | 54.9° | 120.0° |
| C8 | C3 | C16 | C4 | 121.3° | 120.0° |
| C8 | C3 | C16 | C9 | 118.1° | 120.0° |
| C8 | C3 | C16 | N15 | 169.4° | 60.0° |
| C8 | C3 | C4 | C9 | 122.0° | 120.0° |
| C8 | C3 | C4 | C18 | 131.4° | 60.0° |
| C8 | C3 | C9 | C11 | 56.3° | 60.0° |
| C8 | C3 | C16 | H5 | 69.8° | 180.0° |
| C8 | C3 | C16 | H6 | 48.6° | 60.0° |
| C3 | C8 | H18 | H19 | 116.9° | 120.0° |
| C8 | C3 | C9 | H20 | 176.8° | 180.0° |
| C8 | C3 | C9 | H21 | 64.2° | 60.0° |
| C3 | C8 | C10 | H22 | 168.4° | 60.0° |
| C3 | C8 | C10 | H23 | 72.5° | 180.0° |
| CL1 | C12 | C7 | C20 | 176.5° | 179.7° |
| CL1 | C12 | C7 | C4 | 179.3° | 179.8° |
| CL1 | C12 | C20 | C19 | 178.8° | 179.8° |
| CL1 | C12 | C20 | H11 | 1.2° | 0.3° |
| CL1 | C12 | C7 | H17 | 0.7° | 0.3° |
| C13 | N1 | C5 | C11 | 57.2° | 119.9° |
| N1 | C13 | H3 | H4 | 116.5° | 119.4° |
| N1 | C13 | C21 | H12 | 82.9° | 170.6° |
| N1 | C13 | C21 | H13 | 157.1° | 69.2° |
| C13 | N1 | C5 | H16 | 167.4° | 0.1° |
| N1 | C5 | C11 | H16 | 110.6° | 120.0° |
| N1 | C5 | C11 | C9 | 175.9° | 180.0° |
| N1 | C5 | C11 | H1 | 63.2° | 60.0° |
| N1 | C5 | C11 | H2 | 55.1° | 60.0° |
| C5 | N1 | C13 | H3 | 48.9° | 40.7° |
| C5 | N1 | C13 | H4 | 68.9° | 78.9° |
| N1 | C5 | C10 | H22 | 65.8° | 60.1° |
| N1 | C5 | C10 | H23 | 53.3° | 60.0° |
| C5 | C11 | C9 | C3 | 48.4° | 60.0° |
| C5 | C11 | C9 | H1 | 120.9° | 120.0° |
| C5 | C11 | C9 | H2 | 120.9° | 120.0° |
| C5 | C11 | H1 | H2 | 117.2° | 119.9° |
| C5 | C11 | C9 | H20 | 169.0° | 180.0° |
| C5 | C11 | C9 | H21 | 72.1° | 60.0° |
| C11 | C5 | C10 | H22 | 156.2° | 60.0° |
| C11 | C5 | C10 | H23 | 84.7° | 180.0° |
| C12 | C7 | C4 | H17 | 180.0° | 180.0° |
| C12 | C7 | C4 | C3 | 177.9° | 180.0° |
| C12 | C7 | C4 | C18 | 3.7° | 0.0° |
| C7 | C12 | C20 | C19 | 2.5° | 0.0° |
| C7 | C12 | C20 | H11 | 177.5° | 180.0° |
| C4 | C7 | C12 | C20 | 4.2° | 0.0° |
| C7 | C4 | C3 | C16 | 66.7° | 120.0° |
| C7 | C4 | C3 | C18 | 173.7° | 180.0° |
| C7 | C4 | C3 | C9 | 177.0° | 0.0° |
| C7 | C4 | C18 | C19 | 1.8° | 0.0° |
| C7 | C4 | C18 | H9 | 178.2° | 180.0° |
| C12 | C20 | C19 | H11 | 180.0° | 179.9° |
| C12 | C20 | C19 | C18 | 0.6° | 0.0° |
| C12 | C20 | C19 | H10 | 179.3° | 180.0° |
| C20 | C12 | C7 | H17 | 175.8° | 180.0° |
| C3 | C16 | N15 | H5 | 120.8° | 120.0° |
| C3 | C16 | N15 | H6 | 120.8° | 120.0° |
| C16 | C3 | C4 | C9 | 116.3° | 120.0° |
| C16 | C3 | C4 | C18 | 107.0° | 60.0° |
| C16 | C3 | C9 | C11 | 65.3° | 60.0° |
| C3 | C16 | H5 | H6 | 117.5° | 119.9° |
| C16 | C3 | C8 | H18 | 60.6° | 180.0° |
| C16 | C3 | C8 | H19 | 178.7° | 60.0° |
| C16 | C3 | C9 | H20 | 55.2° | 60.0° |
| C16 | C3 | C9 | H21 | 174.2° | 180.0° |
| C3 | C16 | N15 | H24 | 180.0° | 180.0° |
| C3 | C16 | N15 | H25 | 60.0° | 56.0° |
| N15 | C16 | C3 | C4 | 48.1° | 60.0° |
| N15 | C16 | C3 | C9 | 72.5° | 180.0° |
| N15 | C16 | H5 | H6 | 117.5° | 120.0° |
| C16 | N15 | H24 | H25 | 120.0° | 124.0° |
| C4 | C3 | C9 | C11 | 178.9° | 180.0° |
| C3 | C4 | C18 | C19 | 175.8° | 180.0° |
| C4 | C3 | C16 | H5 | 168.9° | 60.1° |
| C4 | C3 | C16 | H6 | 72.8° | 180.0° |
| C3 | C4 | C18 | H9 | 4.2° | 0.0° |
| C3 | C4 | C7 | H17 | 2.1° | 0.0° |
| C4 | C3 | C8 | H18 | 55.4° | 60.0° |
| C4 | C3 | C8 | H19 | 62.7° | 60.0° |
| C4 | C3 | C9 | H20 | 58.4° | 60.0° |
| C4 | C3 | C9 | H21 | 60.6° | 60.0° |
| C9 | C3 | C4 | C18 | 9.3° | 180.0° |
| C3 | C9 | C11 | H20 | 120.5° | 120.0° |
| C3 | C9 | C11 | H21 | 120.5° | 120.0° |
| C3 | C9 | C11 | H1 | 169.3° | 179.9° |
| C3 | C9 | C11 | H2 | 72.4° | 60.0° |
| C9 | C3 | C16 | H5 | 48.3° | 59.9° |
| C9 | C3 | C16 | H6 | 166.6° | 60.0° |
| C9 | C3 | C8 | H18 | 178.9° | 60.0° |
| C9 | C3 | C8 | H19 | 63.0° | 180.0° |
| C3 | C9 | H20 | H21 | 118.5° | 120.0° |
| C4 | C18 | C19 | C20 | 0.3° | 0.0° |
| C4 | C18 | C19 | H9 | 180.0° | 179.9° |
| C4 | C18 | C19 | H10 | 179.6° | 180.0° |
| C18 | C4 | C7 | H17 | 176.3° | 180.0° |
| C9 | C11 | H1 | H2 | 117.3° | 120.1° |
| C9 | C11 | C5 | H16 | 73.4° | 60.0° |
| C11 | C9 | H20 | H21 | 118.5° | 120.0° |
| C20 | C19 | C18 | H10 | 180.0° | 180.0° |
| C20 | C19 | C18 | H9 | 179.7° | 180.0° |
| C18 | C19 | C20 | H11 | 179.4° | 180.0° |
| H1 | C11 | C5 | H16 | 47.4° | 60.0° |
| H1 | C11 | C9 | H20 | 70.2° | 60.1° |
| H1 | C11 | C9 | H21 | 48.8° | 59.9° |
| H2 | C11 | C5 | H16 | 165.7° | 180.0° |
| H2 | C11 | C9 | H20 | 48.1° | 60.0° |
| H2 | C11 | C9 | H21 | 167.1° | 180.0° |
| H3 | C13 | C21 | H12 | 38.2° | 69.1° |
| H3 | C13 | C21 | H13 | 81.7° | 51.1° |
| H4 | C13 | C21 | H12 | 155.9° | 50.5° |
| H4 | C13 | C21 | H13 | 36.0° | 170.8° |
| H5 | C16 | N15 | H24 | 59.2° | 59.9° |
| H5 | C16 | N15 | H25 | 179.2° | 176.0° |
| H6 | C16 | N15 | H24 | 59.2° | 60.0° |
| H6 | C16 | N15 | H25 | 60.8° | 64.0° |
| H7 | C17 | C22 | H14 | 69.4° | 48.5° |
| H7 | C17 | C22 | H15 | 50.3° | 169.0° |
| H8 | C17 | C22 | H14 | 49.8° | 71.3° |
| H8 | C17 | C22 | H15 | 169.5° | 49.2° |
| H9 | C18 | C19 | H10 | 0.4° | 0.0° |
| H10 | C19 | C20 | H11 | 0.7° | 0.0° |
| H12 | C21 | C22 | H14 | 57.6° | 53.0° |
| H12 | C21 | C22 | H15 | 177.3° | 67.6° |
| H13 | C21 | C22 | H14 | 62.4° | 67.4° |
| H13 | C21 | C22 | H15 | 57.4° | 172.1° |
| H16 | C5 | C10 | H22 | 45.5° | 180.0° |
| H16 | C5 | C10 | H23 | 164.5° | 59.9° |
| H18 | C8 | C10 | H22 | 70.6° | 180.0° |
| H18 | C8 | C10 | H23 | 48.5° | 60.0° |
| H19 | C8 | C10 | H22 | 47.5° | 59.9° |
| H19 | C8 | C10 | H23 | 166.5° | 60.1° |
