3VJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N31 | C30 | doub | 1.28Å | 1.20Å | |
| C30 | C26 | sing | 1.51Å | 1.49Å | |
| C26 | N25 | sing | 1.47Å | 1.45Å | |
| N25 | C23 | sing | 1.35Å | 1.35Å | |
| C23 | O24 | doub | 1.21Å | 1.21Å | |
| C23 | C22 | sing | 1.51Å | 1.50Å | |
| C22 | N20 | sing | 1.47Å | 1.48Å | |
| N20 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | O21 | doub | 1.22Å | 1.21Å | |
| C12 | C4 | sing | 1.48Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | O11 | sing | 1.35Å | 1.41Å | |
| C1 | C2 | doub | 1.41Å | 1.42Å | Aromatic |
| C27 | O11 | sing | 1.43Å | 1.46Å | |
| C3 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.47Å | 1.51Å | |
| C28 | C8 | sing | 1.53Å | 1.57Å | |
| CL1 | C14 | sing | 1.74Å | 1.74Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | O9 | doub | 1.21Å | 1.21Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.51Å | 1.54Å | |
| C8 | C29 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | CL2 | sing | 1.73Å | 1.75Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C27 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| N20 | H21 | sing | 0.97Å | 1.00Å | |
| N25 | H22 | sing | 0.97Å | 1.00Å | |
| N31 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N31 | C30 | C26 | 120.3° | 120.0° |
| N31 | C30 | H18 | 119.9° | 120.0° |
| C30 | N31 | H23 | 112.0° | 120.0° |
| C30 | C26 | N25 | 106.2° | 109.5° |
| C30 | C26 | H7 | 110.3° | 109.5° |
| C30 | C26 | H8 | 110.3° | 109.5° |
| C26 | C30 | H18 | 119.8° | 120.0° |
| C26 | N25 | C23 | 129.6° | 120.0° |
| N25 | C26 | H7 | 110.3° | 109.4° |
| N25 | C26 | H8 | 110.3° | 109.4° |
| C26 | N25 | H22 | 115.2° | 119.9° |
| N25 | C23 | O24 | 117.8° | 120.0° |
| N25 | C23 | C22 | 128.4° | 120.0° |
| C23 | N25 | H22 | 115.2° | 120.0° |
| O24 | C23 | C22 | 113.7° | 120.0° |
| C23 | C22 | N20 | 102.7° | 109.5° |
| C23 | C22 | H5 | 111.1° | 109.5° |
| C23 | C22 | H6 | 111.1° | 109.5° |
| C22 | N20 | C12 | 122.6° | 120.0° |
| N20 | C22 | H5 | 111.1° | 109.4° |
| N20 | C22 | H6 | 111.1° | 109.4° |
| C22 | N20 | H21 | 118.7° | 119.9° |
| N20 | C12 | O21 | 120.2° | 120.0° |
| N20 | C12 | C4 | 121.8° | 120.0° |
| C12 | N20 | H21 | 118.7° | 120.0° |
| O21 | C12 | C4 | 118.0° | 120.0° |
| C12 | C4 | C5 | 121.4° | 120.0° |
| C12 | C4 | C3 | 120.8° | 120.0° |
| C6 | C5 | C4 | 122.3° | 120.3° |
| C5 | C6 | C1 | 119.8° | 120.3° |
| C6 | C5 | H19 | 118.8° | 119.9° |
| C5 | C6 | H20 | 120.1° | 119.9° |
| C5 | C4 | C3 | 117.7° | 120.0° |
| C4 | C5 | H19 | 118.9° | 119.8° |
| C6 | C1 | O11 | 120.6° | 120.0° |
| C6 | C1 | C2 | 119.3° | 119.9° |
| C1 | C6 | H20 | 120.0° | 119.9° |
| C4 | C3 | C2 | 121.4° | 119.7° |
| C4 | C3 | H1 | 119.3° | 120.2° |
| O11 | C1 | C2 | 120.0° | 120.1° |
| C1 | O11 | C27 | 124.6° | 117.0° |
| C1 | C2 | C3 | 119.4° | 119.7° |
| C1 | C2 | C7 | 119.9° | 120.1° |
| O11 | C27 | H9 | 109.5° | 109.5° |
| O11 | C27 | H10 | 109.5° | 109.5° |
| O11 | C27 | H11 | 109.4° | 109.5° |
| C3 | C2 | C7 | 120.7° | 120.1° |
| C2 | C3 | H1 | 119.3° | 120.1° |
| C2 | C7 | C8 | 123.1° | 120.0° |
| C2 | C7 | O9 | 122.4° | 120.0° |
| C28 | C8 | C7 | 114.3° | 109.5° |
| C28 | C8 | C10 | 113.1° | 109.5° |
| C28 | C8 | C29 | 104.2° | 109.5° |
| C8 | C28 | H12 | 109.5° | 109.5° |
| C8 | C28 | H13 | 109.5° | 109.5° |
| C8 | C28 | H14 | 109.5° | 109.5° |
| CL1 | C14 | C13 | 117.5° | 120.0° |
| CL1 | C14 | C15 | 120.7° | 120.0° |
| C8 | C7 | O9 | 114.5° | 120.0° |
| C7 | C8 | C10 | 107.4° | 109.5° |
| C7 | C8 | C29 | 106.7° | 109.4° |
| C14 | C13 | C10 | 120.7° | 120.0° |
| C13 | C14 | C15 | 121.8° | 119.9° |
| C14 | C13 | H2 | 119.6° | 119.9° |
| C13 | C10 | C8 | 120.8° | 120.0° |
| C13 | C10 | C17 | 117.6° | 120.0° |
| C10 | C13 | H2 | 119.6° | 120.0° |
| C10 | C8 | C29 | 111.0° | 109.5° |
| C8 | C10 | C17 | 121.5° | 120.0° |
| C8 | C29 | H15 | 109.5° | 109.5° |
| C8 | C29 | H16 | 109.5° | 109.5° |
| C8 | C29 | H17 | 109.5° | 109.5° |
| C14 | C15 | C16 | 118.5° | 120.0° |
| C14 | C15 | H3 | 120.7° | 120.0° |
| C10 | C17 | C16 | 121.9° | 120.0° |
| C10 | C17 | H4 | 119.1° | 120.0° |
| C15 | C16 | C17 | 119.4° | 120.0° |
| C15 | C16 | CL2 | 120.9° | 120.0° |
| C16 | C15 | H3 | 120.8° | 120.0° |
| C17 | C16 | CL2 | 119.7° | 120.0° |
| C16 | C17 | H4 | 119.0° | 120.0° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H7 | C26 | H8 | 109.5° | 109.5° |
| H9 | C27 | H10 | 109.5° | 109.4° |
| H9 | C27 | H11 | 109.5° | 109.5° |
| H10 | C27 | H11 | 109.5° | 109.5° |
| H12 | C28 | H13 | 109.5° | 109.4° |
| H12 | C28 | H14 | 109.4° | 109.5° |
| H13 | C28 | H14 | 109.5° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.5° |
| H15 | C29 | H17 | 109.4° | 109.4° |
| H16 | C29 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N31 | C30 | C26 | H18 | 180.0° | 179.9° |
| N31 | C30 | C26 | N25 | 129.8° | 125.0° |
| N31 | C30 | C26 | H7 | 110.7° | 115.0° |
| N31 | C30 | C26 | H8 | 10.3° | 5.1° |
| C30 | C26 | N25 | H7 | 119.5° | 120.0° |
| C30 | C26 | N25 | H8 | 119.5° | 120.0° |
| C30 | C26 | N25 | C23 | 126.4° | 180.0° |
| C30 | C26 | H7 | H8 | 121.5° | 120.1° |
| C30 | C26 | N25 | H22 | 53.6° | 0.0° |
| C26 | C30 | N31 | H23 | 180.0° | 180.0° |
| C26 | N25 | C23 | H22 | 180.0° | 180.0° |
| C26 | N25 | C23 | O24 | 176.1° | 0.0° |
| C26 | N25 | C23 | C22 | 6.6° | 180.0° |
| N25 | C26 | H7 | H8 | 121.5° | 120.0° |
| N25 | C26 | C30 | H18 | 50.2° | 55.0° |
| N25 | C23 | O24 | C22 | 177.7° | 180.0° |
| N25 | C23 | C22 | N20 | 156.0° | 180.0° |
| N25 | C23 | C22 | H5 | 85.1° | 60.0° |
| N25 | C23 | C22 | H6 | 37.1° | 60.0° |
| C23 | N25 | C26 | H7 | 6.9° | 60.0° |
| C23 | N25 | C26 | H8 | 114.1° | 60.0° |
| O24 | C23 | C22 | N20 | 21.4° | 0.0° |
| O24 | C23 | C22 | H5 | 97.5° | 120.0° |
| O24 | C23 | C22 | H6 | 140.3° | 119.9° |
| O24 | C23 | N25 | H22 | 4.0° | 180.0° |
| C23 | C22 | N20 | H5 | 118.9° | 120.0° |
| C23 | C22 | N20 | H6 | 118.9° | 120.0° |
| C23 | C22 | N20 | C12 | 155.9° | 180.0° |
| C23 | C22 | H5 | H6 | 123.1° | 120.1° |
| C23 | C22 | N20 | H21 | 24.1° | 0.0° |
| C22 | C23 | N25 | H22 | 173.4° | 0.0° |
| C22 | N20 | C12 | H21 | 180.0° | 180.0° |
| C22 | N20 | C12 | O21 | 1.7° | 0.0° |
| C22 | N20 | C12 | C4 | 179.5° | 180.0° |
| N20 | C22 | H5 | H6 | 123.1° | 119.9° |
| N20 | C12 | O21 | C4 | 178.8° | 180.0° |
| N20 | C12 | C4 | C5 | 26.4° | 0.1° |
| N20 | C12 | C4 | C3 | 152.6° | 180.0° |
| C12 | N20 | C22 | H5 | 37.0° | 60.0° |
| C12 | N20 | C22 | H6 | 85.2° | 60.0° |
| O21 | C12 | C4 | C5 | 154.8° | 179.9° |
| O21 | C12 | C4 | C3 | 26.2° | 0.0° |
| O21 | C12 | N20 | H21 | 178.3° | 180.0° |
| C12 | C4 | C5 | C6 | 180.0° | 179.8° |
| C12 | C4 | C5 | C3 | 179.0° | 179.9° |
| C12 | C4 | C3 | C2 | 179.4° | 180.0° |
| C12 | C4 | C3 | H1 | 0.6° | 0.1° |
| C12 | C4 | C5 | H19 | 0.0° | 0.2° |
| C4 | C12 | N20 | H21 | 0.5° | 0.0° |
| C6 | C5 | C4 | H19 | 180.0° | 179.6° |
| C5 | C6 | C1 | H20 | 180.0° | 179.6° |
| C6 | C5 | C4 | C3 | 1.0° | 0.2° |
| C5 | C6 | C1 | O11 | 178.8° | 179.8° |
| C5 | C6 | C1 | C2 | 0.6° | 0.5° |
| C4 | C5 | C6 | C1 | 0.5° | 0.4° |
| C5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C5 | C4 | C3 | H1 | 179.7° | 180.0° |
| C4 | C5 | C6 | H20 | 179.5° | 180.0° |
| C6 | C1 | O11 | C2 | 178.2° | 179.7° |
| C6 | C1 | O11 | C27 | 1.3° | 0.2° |
| C6 | C1 | C2 | C3 | 1.2° | 0.3° |
| C6 | C1 | C2 | C7 | 178.1° | 179.8° |
| C1 | C6 | C5 | H19 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.7° | 0.0° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 177.6° | 179.9° |
| C3 | C4 | C5 | H19 | 179.1° | 179.7° |
| O11 | C1 | C2 | C3 | 179.4° | 180.0° |
| O11 | C1 | C2 | C7 | 3.8° | 0.1° |
| C1 | O11 | C27 | H9 | 180.0° | 180.0° |
| C1 | O11 | C27 | H10 | 60.0° | 60.0° |
| C1 | O11 | C27 | H11 | 60.0° | 60.0° |
| O11 | C1 | C6 | H20 | 1.2° | 0.2° |
| C2 | C1 | O11 | C27 | 179.4° | 180.0° |
| C1 | C2 | C3 | C7 | 176.8° | 180.0° |
| C1 | C2 | C7 | C8 | 108.5° | 173.8° |
| C1 | C2 | C7 | O9 | 70.5° | 6.2° |
| C1 | C2 | C3 | H1 | 179.3° | 179.9° |
| C2 | C1 | C6 | H20 | 179.4° | 179.9° |
| O11 | C27 | H9 | H10 | 120.0° | 120.0° |
| O11 | C27 | H9 | H11 | 120.0° | 120.1° |
| O11 | C27 | H10 | H11 | 120.0° | 120.0° |
| C3 | C2 | C7 | C8 | 68.3° | 6.2° |
| C3 | C2 | C7 | O9 | 112.7° | 173.7° |
| C2 | C7 | C8 | C28 | 34.0° | 177.9° |
| C2 | C7 | C8 | O9 | 179.1° | 180.0° |
| C2 | C7 | C8 | C10 | 92.3° | 62.1° |
| C2 | C7 | C8 | C29 | 148.7° | 57.9° |
| C7 | C2 | C3 | H1 | 2.4° | 0.0° |
| C28 | C8 | C7 | C10 | 126.3° | 120.0° |
| C28 | C8 | C7 | C29 | 114.7° | 120.0° |
| C28 | C8 | C7 | O9 | 145.0° | 2.2° |
| C28 | C8 | C10 | C13 | 12.1° | 67.6° |
| C28 | C8 | C10 | C29 | 116.7° | 120.0° |
| C28 | C8 | C10 | C17 | 169.3° | 112.4° |
| C8 | C28 | H12 | H13 | 120.0° | 120.0° |
| C8 | C28 | H12 | H14 | 120.0° | 120.0° |
| C8 | C28 | H13 | H14 | 120.0° | 120.0° |
| C28 | C8 | C29 | H15 | 180.0° | 65.4° |
| C28 | C8 | C29 | H16 | 60.0° | 174.6° |
| C28 | C8 | C29 | H17 | 60.0° | 54.6° |
| CL1 | C14 | C13 | C15 | 179.0° | 180.0° |
| CL1 | C14 | C13 | C10 | 179.7° | 179.9° |
| CL1 | C14 | C15 | C16 | 178.7° | 180.0° |
| CL1 | C14 | C13 | H2 | 0.3° | 0.3° |
| CL1 | C14 | C15 | H3 | 1.3° | 0.0° |
| C7 | C8 | C10 | C13 | 114.9° | 172.4° |
| C7 | C8 | C10 | C29 | 116.3° | 120.0° |
| C7 | C8 | C10 | C17 | 63.7° | 7.7° |
| C7 | C8 | C28 | H12 | 180.0° | 64.7° |
| C7 | C8 | C28 | H13 | 60.0° | 175.3° |
| C7 | C8 | C28 | H14 | 60.0° | 55.3° |
| C7 | C8 | C29 | H15 | 58.7° | 54.6° |
| C7 | C8 | C29 | H16 | 178.7° | 65.4° |
| C7 | C8 | C29 | H17 | 61.3° | 174.6° |
| O9 | C7 | C8 | C10 | 88.7° | 117.8° |
| O9 | C7 | C8 | C29 | 30.4° | 122.2° |
| C14 | C13 | C10 | H2 | 180.0° | 179.8° |
| C14 | C13 | C10 | C8 | 178.9° | 180.0° |
| C14 | C13 | C10 | C17 | 2.5° | 0.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H3 | 179.7° | 180.0° |
| C13 | C10 | C8 | C17 | 178.6° | 180.0° |
| C13 | C10 | C8 | C29 | 128.8° | 52.4° |
| C10 | C13 | C14 | C15 | 1.3° | 0.0° |
| C13 | C10 | C17 | C16 | 2.1° | 0.1° |
| C13 | C10 | C17 | H4 | 177.8° | 180.0° |
| C8 | C10 | C17 | C16 | 179.2° | 180.0° |
| C8 | C10 | C13 | H2 | 1.1° | 0.2° |
| C8 | C10 | C17 | H4 | 0.8° | 0.1° |
| C10 | C8 | C28 | H12 | 56.7° | 175.3° |
| C10 | C8 | C28 | H13 | 63.3° | 55.3° |
| C10 | C8 | C28 | H14 | 176.7° | 64.7° |
| C10 | C8 | C29 | H15 | 58.0° | 174.6° |
| C10 | C8 | C29 | H16 | 62.0° | 54.5° |
| C10 | C8 | C29 | H17 | 178.0° | 65.5° |
| C29 | C8 | C10 | C17 | 52.6° | 127.6° |
| C29 | C8 | C28 | H12 | 63.9° | 55.2° |
| C29 | C8 | C28 | H13 | 176.1° | 64.7° |
| C29 | C8 | C28 | H14 | 56.1° | 175.2° |
| C8 | C29 | H15 | H16 | 120.0° | 120.1° |
| C8 | C29 | H15 | H17 | 120.0° | 119.9° |
| C8 | C29 | H16 | H17 | 120.0° | 120.0° |
| C14 | C15 | C16 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.0° |
| C14 | C15 | C16 | CL2 | 178.8° | 180.0° |
| C15 | C14 | C13 | H2 | 178.7° | 179.8° |
| C10 | C17 | C16 | C15 | 0.6° | 0.1° |
| C10 | C17 | C16 | H4 | 180.0° | 179.9° |
| C10 | C17 | C16 | CL2 | 177.6° | 180.0° |
| C17 | C10 | C13 | H2 | 177.5° | 179.8° |
| C15 | C16 | C17 | CL2 | 178.2° | 179.9° |
| C15 | C16 | C17 | H4 | 179.4° | 180.0° |
| C17 | C16 | C15 | H3 | 179.3° | 179.9° |
| CL2 | C16 | C15 | H3 | 1.2° | 0.0° |
| CL2 | C16 | C17 | H4 | 2.4° | 0.1° |
| H5 | C22 | N20 | H21 | 143.0° | 120.0° |
| H6 | C22 | N20 | H21 | 94.8° | 120.0° |
| H7 | C26 | C30 | H18 | 69.3° | 64.9° |
| H7 | C26 | N25 | H22 | 173.1° | 120.0° |
| H8 | C26 | C30 | H18 | 169.7° | 175.0° |
| H8 | C26 | N25 | H22 | 65.9° | 120.0° |
| H9 | C27 | H10 | H11 | 120.0° | 120.0° |
| H12 | C28 | H13 | H14 | 120.0° | 120.0° |
| H15 | C29 | H16 | H17 | 120.0° | 120.0° |
| H18 | C30 | N31 | H23 | 0.0° | 0.0° |
| H19 | C5 | C6 | H20 | 0.5° | 0.4° |
