5CB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C20 | sing | 1.43Å | 1.22Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| CL2 | C6 | sing | 1.74Å | 1.73Å | |
| CL3 | C17 | sing | 1.80Å | 1.73Å | |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C8 | sing | 1.37Å | 1.42Å | Aromatic |
| C7 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | S10 | sing | 1.77Å | 1.60Å | Aromatic |
| C8 | C9 | doub | 1.42Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C12 | sing | 1.46Å | 1.40Å | Aromatic |
| S10 | C11 | sing | 1.78Å | 1.61Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | N14 | sing | 1.46Å | 1.48Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| N14 | C15 | sing | 1.35Å | 1.40Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | O32 | doub | 1.21Å | 1.22Å | |
| C16 | N18 | sing | 1.47Å | 1.50Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | N18 | sing | 1.47Å | 1.43Å | |
| C17 | C19 | sing | 1.53Å | 1.36Å | |
| C17 | H117 | sing | 1.09Å | 1.11Å | |
| N18 | C20 | sing | 1.47Å | 1.43Å | |
| C19 | N21 | sing | 1.46Å | 1.51Å | |
| C19 | H19 | sing | 1.09Å | 1.11Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C20 | C22 | sing | 1.50Å | 1.50Å | |
| C20 | H220 | sing | 1.09Å | 1.12Å | |
| N21 | C22 | doub | 1.28Å | 1.33Å | |
| C22 | N23 | sing | 1.37Å | 1.40Å | |
| N23 | C24 | sing | 1.46Å | 1.48Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | C27 | sing | 1.51Å | 1.53Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | N29 | doub | 1.32Å | 1.41Å | Aromatic |
| C28 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| N29 | C31 | sing | 1.32Å | 1.41Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | O1 | H1 | 109.5° | 106.8° |
| O1 | C20 | N18 | 121.2° | 109.3° |
| O1 | C20 | C22 | 119.2° | 109.3° |
| O1 | C20 | H220 | 72.8° | 109.3° |
| CL2 | C6 | C4 | 119.4° | 119.3° |
| CL2 | C6 | C8 | 119.9° | 119.3° |
| CL3 | C17 | N18 | 121.4° | 109.6° |
| CL3 | C17 | C19 | 118.3° | 109.7° |
| CL3 | C17 | H117 | 100.4° | 109.6° |
| C5 | C4 | C6 | 120.2° | 119.5° |
| C5 | C4 | H4 | 119.9° | 120.3° |
| C4 | C5 | C7 | 118.1° | 119.7° |
| C4 | C5 | H5 | 120.9° | 120.2° |
| C6 | C4 | H4 | 119.9° | 120.2° |
| C4 | C6 | C8 | 120.7° | 121.3° |
| C7 | C5 | H5 | 121.0° | 120.2° |
| C5 | C7 | C9 | 122.4° | 122.2° |
| C5 | C7 | S10 | 128.8° | 134.2° |
| C6 | C8 | C9 | 119.0° | 120.6° |
| C6 | C8 | H8 | 120.5° | 119.7° |
| C9 | C7 | S10 | 108.8° | 103.6° |
| C7 | C9 | C8 | 119.6° | 116.6° |
| C7 | C9 | C12 | 111.9° | 114.7° |
| C7 | S10 | C11 | 98.5° | 98.9° |
| C9 | C8 | H8 | 120.5° | 119.7° |
| C8 | C9 | C12 | 128.5° | 128.7° |
| C9 | C12 | C11 | 110.8° | 119.3° |
| C9 | C12 | C13 | 125.6° | 120.3° |
| S10 | C11 | C12 | 110.0° | 103.6° |
| S10 | C11 | H11 | 125.0° | 128.2° |
| C12 | C11 | H11 | 125.0° | 128.2° |
| C11 | C12 | C13 | 123.6° | 120.4° |
| C12 | C13 | N14 | 114.4° | 109.5° |
| C12 | C13 | H131 | 106.7° | 109.4° |
| C12 | C13 | H132 | 107.9° | 109.4° |
| N14 | C13 | H131 | 106.7° | 109.5° |
| N14 | C13 | H132 | 107.8° | 109.5° |
| C13 | N14 | C15 | 127.1° | 120.0° |
| C13 | N14 | H14 | 116.4° | 120.0° |
| H131 | C13 | H132 | 113.4° | 109.4° |
| C15 | N14 | H14 | 116.5° | 120.0° |
| N14 | C15 | C16 | 119.2° | 120.0° |
| N14 | C15 | O32 | 121.0° | 120.0° |
| C16 | C15 | O32 | 119.7° | 120.0° |
| C15 | C16 | N18 | 116.7° | 109.4° |
| C15 | C16 | H161 | 105.4° | 109.5° |
| C15 | C16 | H162 | 107.1° | 109.5° |
| N18 | C16 | H161 | 105.5° | 109.4° |
| N18 | C16 | H162 | 107.1° | 109.5° |
| C16 | N18 | C17 | 121.9° | 106.7° |
| C16 | N18 | C20 | 118.5° | 106.7° |
| H161 | C16 | H162 | 115.3° | 109.5° |
| N18 | C17 | C19 | 120.3° | 108.7° |
| N18 | C17 | H117 | 22.6° | 109.6° |
| C17 | N18 | C20 | 119.6° | 106.4° |
| C19 | C17 | H117 | 140.5° | 109.6° |
| C17 | C19 | N21 | 120.5° | 109.7° |
| C17 | C19 | H19 | 108.2° | 109.4° |
| C17 | C19 | H191 | 108.3° | 109.4° |
| N18 | C20 | C22 | 119.6° | 110.4° |
| N18 | C20 | H220 | 51.1° | 109.2° |
| N21 | C19 | H19 | 108.3° | 109.5° |
| N21 | C19 | H191 | 108.3° | 109.4° |
| C19 | N21 | C22 | 121.0° | 122.7° |
| H19 | C19 | H191 | 101.7° | 109.4° |
| C22 | C20 | H220 | 160.7° | 109.3° |
| C20 | C22 | N21 | 119.0° | 123.4° |
| C20 | C22 | N23 | 120.0° | 118.3° |
| N21 | C22 | N23 | 121.0° | 118.3° |
| C22 | N23 | C24 | 128.3° | 120.0° |
| C22 | N23 | H23 | 103.6° | 120.0° |
| C24 | N23 | H23 | 103.6° | 120.0° |
| N23 | C24 | C25 | 110.5° | 109.5° |
| N23 | C24 | H241 | 108.9° | 109.5° |
| N23 | C24 | H242 | 109.1° | 109.5° |
| C25 | C24 | H241 | 108.9° | 109.5° |
| C25 | C24 | H242 | 109.2° | 109.5° |
| C24 | C25 | C27 | 117.5° | 109.5° |
| C24 | C25 | H251 | 105.0° | 109.5° |
| C24 | C25 | H252 | 106.9° | 109.5° |
| H241 | C24 | H242 | 110.2° | 109.5° |
| C27 | C25 | H251 | 105.0° | 109.4° |
| C27 | C25 | H252 | 106.9° | 109.5° |
| C25 | C27 | C26 | 123.0° | 119.6° |
| C25 | C27 | N29 | 118.3° | 119.6° |
| H251 | C25 | H252 | 116.0° | 109.5° |
| C27 | C26 | C28 | 119.3° | 119.2° |
| C27 | C26 | H26 | 120.4° | 120.5° |
| C26 | C27 | N29 | 118.6° | 120.8° |
| C28 | C26 | H26 | 120.3° | 120.4° |
| C26 | C28 | C30 | 121.6° | 118.4° |
| C26 | C28 | H28 | 119.2° | 120.8° |
| C27 | N29 | C31 | 122.2° | 121.7° |
| C30 | C28 | H28 | 119.2° | 120.8° |
| C28 | C30 | C31 | 119.3° | 119.2° |
| C28 | C30 | H30 | 120.4° | 120.4° |
| N29 | C31 | C30 | 119.0° | 120.8° |
| N29 | C31 | H31 | 120.5° | 119.5° |
| C31 | C30 | H30 | 120.3° | 120.4° |
| C30 | C31 | H31 | 120.5° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C20 | N18 | C16 | 0.5° | 72.9° |
| O1 | C20 | N18 | C17 | 180.0° | 173.5° |
| O1 | C20 | N18 | C22 | 179.6° | 120.3° |
| O1 | C20 | N18 | H220 | 20.9° | 119.5° |
| O1 | C20 | C22 | H220 | 124.7° | 119.5° |
| O1 | C20 | C22 | N21 | 179.9° | 139.7° |
| O1 | C20 | C22 | N23 | 0.4° | 40.4° |
| H1 | O1 | C20 | N18 | 125.3° | 179.5° |
| H1 | O1 | C20 | C22 | 55.1° | 59.5° |
| H1 | O1 | C20 | H220 | 108.4° | 60.0° |
| CL2 | C6 | C4 | C5 | 179.9° | 179.9° |
| CL2 | C6 | C4 | C8 | 180.0° | 179.9° |
| CL2 | C6 | C4 | H4 | 0.1° | 0.1° |
| CL2 | C6 | C8 | C9 | 179.8° | 179.7° |
| CL2 | C6 | C8 | H8 | 0.2° | 0.0° |
| CL3 | C17 | N18 | C16 | 0.4° | 55.5° |
| CL3 | C17 | N18 | C19 | 179.7° | 120.0° |
| CL3 | C17 | N18 | H117 | 23.1° | 120.3° |
| CL3 | C17 | C19 | H117 | 166.7° | 120.4° |
| CL3 | C17 | N18 | C20 | 179.9° | 169.2° |
| CL3 | C17 | C19 | N21 | 180.0° | 170.8° |
| CL3 | C17 | C19 | H19 | 54.7° | 69.0° |
| CL3 | C17 | C19 | H191 | 54.8° | 50.8° |
| C5 | C4 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C7 | H5 | 180.0° | 179.9° |
| C5 | C4 | C6 | C8 | 0.1° | 0.0° |
| C4 | C5 | C7 | C9 | 0.1° | 0.4° |
| C4 | C5 | C7 | S10 | 179.9° | 180.0° |
| C6 | C4 | C5 | C7 | 0.0° | 0.0° |
| C6 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C6 | C8 | C9 | 0.2° | 0.3° |
| C4 | C6 | C8 | H8 | 179.8° | 180.0° |
| H4 | C4 | C5 | C7 | 180.0° | 179.9° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H4 | C4 | C6 | C8 | 179.9° | 180.0° |
| C5 | C7 | C9 | S10 | 180.0° | 179.7° |
| C5 | C7 | C9 | C8 | 0.0° | 0.6° |
| C5 | C7 | C9 | C12 | 179.8° | 179.8° |
| C5 | C7 | S10 | C11 | 180.0° | 179.9° |
| H5 | C5 | C7 | C9 | 179.9° | 179.7° |
| H5 | C5 | C7 | S10 | 0.1° | 0.1° |
| C6 | C8 | C9 | C7 | 0.1° | 0.6° |
| C6 | C8 | C9 | H8 | 180.0° | 179.7° |
| C6 | C8 | C9 | C12 | 179.9° | 179.6° |
| C7 | C9 | C8 | C12 | 179.8° | 179.1° |
| C7 | C9 | C8 | H8 | 179.9° | 179.7° |
| C9 | C7 | S10 | C11 | 0.1° | 0.3° |
| C7 | C9 | C12 | C11 | 0.3° | 0.6° |
| C7 | C9 | C12 | C13 | 179.5° | 179.8° |
| S10 | C7 | C9 | C8 | 180.0° | 179.7° |
| S10 | C7 | C9 | C12 | 0.2° | 0.5° |
| C7 | S10 | C11 | C12 | 0.1° | 0.0° |
| C7 | S10 | C11 | H11 | 179.9° | 180.0° |
| C8 | C9 | C12 | C11 | 179.9° | 179.6° |
| C8 | C9 | C12 | C13 | 0.3° | 0.7° |
| H8 | C8 | C9 | C12 | 0.1° | 0.7° |
| C9 | C12 | C11 | S10 | 0.2° | 0.3° |
| C9 | C12 | C11 | C13 | 179.8° | 179.7° |
| C9 | C12 | C11 | H11 | 179.8° | 179.7° |
| C9 | C12 | C13 | N14 | 74.7° | 79.7° |
| C9 | C12 | C13 | H131 | 43.1° | 40.4° |
| C9 | C12 | C13 | H132 | 165.4° | 160.3° |
| S10 | C11 | C12 | H11 | 180.0° | 180.0° |
| S10 | C11 | C12 | C13 | 179.6° | 180.0° |
| C11 | C12 | C13 | N14 | 105.6° | 99.9° |
| C11 | C12 | C13 | H131 | 136.6° | 140.0° |
| C11 | C12 | C13 | H132 | 14.4° | 20.1° |
| H11 | C11 | C12 | C13 | 0.4° | 0.0° |
| C12 | C13 | N14 | H131 | 117.8° | 120.0° |
| C12 | C13 | N14 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H132 | 118.6° | 119.9° |
| C12 | C13 | N14 | C15 | 109.3° | 180.0° |
| C12 | C13 | N14 | H14 | 70.7° | 0.1° |
| N14 | C13 | H131 | H132 | 118.6° | 120.0° |
| C13 | N14 | C15 | H14 | 180.0° | 179.9° |
| C13 | N14 | C15 | C16 | 179.7° | 180.0° |
| C13 | N14 | C15 | O32 | 0.3° | 0.0° |
| H131 | C13 | N14 | C15 | 132.9° | 60.0° |
| H131 | C13 | N14 | H14 | 47.1° | 120.0° |
| H132 | C13 | N14 | C15 | 10.7° | 60.0° |
| H132 | C13 | N14 | H14 | 169.3° | 120.0° |
| N14 | C15 | C16 | O32 | 179.9° | 180.0° |
| N14 | C15 | C16 | N18 | 126.7° | 173.1° |
| N14 | C15 | C16 | H161 | 10.0° | 53.2° |
| N14 | C15 | C16 | H162 | 113.3° | 66.9° |
| H14 | N14 | C15 | C16 | 0.3° | 0.0° |
| H14 | N14 | C15 | O32 | 179.7° | 180.0° |
| C15 | C16 | N18 | H161 | 116.7° | 119.9° |
| C15 | C16 | N18 | H162 | 120.0° | 120.1° |
| C15 | C16 | H161 | H162 | 118.0° | 120.1° |
| C15 | C16 | N18 | C17 | 115.0° | 168.3° |
| C15 | C16 | N18 | C20 | 65.5° | 78.3° |
| O32 | C15 | C16 | N18 | 53.2° | 6.9° |
| O32 | C15 | C16 | H161 | 169.9° | 126.8° |
| O32 | C15 | C16 | H162 | 66.7° | 113.1° |
| N18 | C16 | H161 | H162 | 118.0° | 120.0° |
| C16 | N18 | C17 | C20 | 179.5° | 113.7° |
| C16 | N18 | C17 | C19 | 179.8° | 175.5° |
| C16 | N18 | C17 | H117 | 22.7° | 64.8° |
| C16 | N18 | C20 | C22 | 179.9° | 166.8° |
| C16 | N18 | C20 | H220 | 20.4° | 46.6° |
| H161 | C16 | N18 | C17 | 128.4° | 71.8° |
| H161 | C16 | N18 | C20 | 51.1° | 41.6° |
| H162 | C16 | N18 | C17 | 5.0° | 48.2° |
| H162 | C16 | N18 | C20 | 174.5° | 161.7° |
| N18 | C17 | C19 | H117 | 13.6° | 119.7° |
| N18 | C17 | C19 | N21 | 0.3° | 51.0° |
| N18 | C17 | C19 | H19 | 125.6° | 171.1° |
| N18 | C17 | C19 | H191 | 125.0° | 69.1° |
| C17 | N18 | C20 | C22 | 0.4° | 53.2° |
| C17 | N18 | C20 | H220 | 159.1° | 67.0° |
| C19 | C17 | N18 | C20 | 0.4° | 70.9° |
| C17 | C19 | N21 | H19 | 125.2° | 120.1° |
| C17 | C19 | N21 | H191 | 125.3° | 120.0° |
| C17 | C19 | H19 | H191 | 113.9° | 119.8° |
| C17 | C19 | N21 | C22 | 0.3° | 15.8° |
| H117 | C17 | N18 | C20 | 156.8° | 48.9° |
| H117 | C17 | C19 | N21 | 13.3° | 68.8° |
| H117 | C17 | C19 | H19 | 112.0° | 51.3° |
| H117 | C17 | C19 | H191 | 138.5° | 171.2° |
| N18 | C20 | C22 | H220 | 55.7° | 120.2° |
| N18 | C20 | C22 | N21 | 0.4° | 19.4° |
| N18 | C20 | C22 | N23 | 180.0° | 160.7° |
| N21 | C19 | H19 | H191 | 113.9° | 119.9° |
| C19 | N21 | C22 | C20 | 0.4° | 0.3° |
| C19 | N21 | C22 | N23 | 179.9° | 179.8° |
| H19 | C19 | N21 | C22 | 125.6° | 135.9° |
| H191 | C19 | N21 | C22 | 124.9° | 104.2° |
| C20 | C22 | N21 | N23 | 179.5° | 179.9° |
| C20 | C22 | N23 | C24 | 152.8° | 179.9° |
| C20 | C22 | N23 | H23 | 32.9° | 0.1° |
| H220 | C20 | C22 | N21 | 55.3° | 100.8° |
| H220 | C20 | C22 | N23 | 124.3° | 79.1° |
| N21 | C22 | N23 | C24 | 26.7° | 0.0° |
| N21 | C22 | N23 | H23 | 146.7° | 179.9° |
| C22 | N23 | C24 | H23 | 120.0° | 179.9° |
| C22 | N23 | C24 | C25 | 81.4° | 180.0° |
| C22 | N23 | C24 | H241 | 38.2° | 60.0° |
| C22 | N23 | C24 | H242 | 158.6° | 60.0° |
| N23 | C24 | C25 | H241 | 119.6° | 120.0° |
| N23 | C24 | C25 | H242 | 120.0° | 120.0° |
| N23 | C24 | H241 | H242 | 119.7° | 120.0° |
| N23 | C24 | C25 | C27 | 80.8° | 180.0° |
| N23 | C24 | C25 | H251 | 163.0° | 60.0° |
| N23 | C24 | C25 | H252 | 39.2° | 60.0° |
| H23 | N23 | C24 | C25 | 38.6° | 0.0° |
| H23 | N23 | C24 | H241 | 158.2° | 119.9° |
| H23 | N23 | C24 | H242 | 81.4° | 120.1° |
| C25 | C24 | H241 | H242 | 119.7° | 120.0° |
| C24 | C25 | C27 | H251 | 116.2° | 120.0° |
| C24 | C25 | C27 | H252 | 120.0° | 120.0° |
| C24 | C25 | H251 | H252 | 117.7° | 120.0° |
| C24 | C25 | C27 | C26 | 54.6° | 125.0° |
| C24 | C25 | C27 | N29 | 125.6° | 55.3° |
| H241 | C24 | C25 | C27 | 38.8° | 60.0° |
| H241 | C24 | C25 | H251 | 77.4° | 180.0° |
| H241 | C24 | C25 | H252 | 158.8° | 60.0° |
| H242 | C24 | C25 | C27 | 159.2° | 60.0° |
| H242 | C24 | C25 | H251 | 43.0° | 60.0° |
| H242 | C24 | C25 | H252 | 80.8° | 180.0° |
| C27 | C25 | H251 | H252 | 117.7° | 120.0° |
| C25 | C27 | C26 | N29 | 179.8° | 179.7° |
| C25 | C27 | C26 | C28 | 179.9° | 179.9° |
| C25 | C27 | C26 | H26 | 0.2° | 0.1° |
| C25 | C27 | N29 | C31 | 179.8° | 179.7° |
| H251 | C25 | C27 | C26 | 61.6° | 5.0° |
| H251 | C25 | C27 | N29 | 118.2° | 175.3° |
| H252 | C25 | C27 | C26 | 174.6° | 115.0° |
| H252 | C25 | C27 | N29 | 5.5° | 64.7° |
| C27 | C26 | C28 | H26 | 180.0° | 180.0° |
| C27 | C26 | C28 | C30 | 0.1° | 0.0° |
| C27 | C26 | C28 | H28 | 179.9° | 180.0° |
| C26 | C27 | N29 | C31 | 0.0° | 0.6° |
| C28 | C26 | C27 | N29 | 0.0° | 0.3° |
| C26 | C28 | C30 | H28 | 180.0° | 180.0° |
| C26 | C28 | C30 | C31 | 0.0° | 0.1° |
| C26 | C28 | C30 | H30 | 179.9° | 179.9° |
| H26 | C26 | C27 | N29 | 180.0° | 179.8° |
| H26 | C26 | C28 | C30 | 179.9° | 180.0° |
| H26 | C26 | C28 | H28 | 0.1° | 0.0° |
| C27 | N29 | C31 | C30 | 0.1° | 0.6° |
| C27 | N29 | C31 | H31 | 179.9° | 179.7° |
| C28 | C30 | C31 | N29 | 0.0° | 0.4° |
| C28 | C30 | C31 | H30 | 180.0° | 179.9° |
| C28 | C30 | C31 | H31 | 180.0° | 180.0° |
| H28 | C28 | C30 | C31 | 180.0° | 179.9° |
| H28 | C28 | C30 | H30 | 0.1° | 0.1° |
| N29 | C31 | C30 | H31 | 180.0° | 179.7° |
| N29 | C31 | C30 | H30 | 180.0° | 179.8° |
| H30 | C30 | C31 | H31 | 0.0° | 0.1° |
