5LU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C17 | sing | 1.53Å | 1.52Å | |
| C14 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | N10 | sing | 1.46Å | 1.46Å | |
| CL2 | C30 | sing | 1.74Å | 1.73Å | |
| O9 | C8 | doub | 1.21Å | 1.21Å | |
| N10 | C8 | sing | 1.35Å | 1.35Å | |
| N10 | C21 | sing | 1.47Å | 1.46Å | |
| C8 | N1 | sing | 1.35Å | 1.41Å | |
| C21 | C24 | sing | 1.53Å | 1.50Å | |
| C30 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C31 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | O27 | sing | 1.43Å | 1.43Å | |
| O27 | C31 | sing | 1.36Å | 1.37Å | |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | N4 | doub | 1.30Å | 1.31Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.35Å | Aromatic |
| C28 | CL1 | sing | 1.74Å | 1.74Å | |
| C28 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | C3 | sing | 1.34Å | 1.37Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | CL3 | sing | 1.74Å | 1.73Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| C33 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C14 | C11 | 113.3° | 109.5° |
| C17 | C14 | H3 | 108.5° | 109.5° |
| C17 | C14 | H4 | 108.5° | 109.5° |
| C14 | C17 | H8 | 109.5° | 109.5° |
| C14 | C17 | H9 | 109.5° | 109.5° |
| C14 | C17 | H10 | 109.5° | 109.5° |
| C14 | C11 | N10 | 109.5° | 109.5° |
| C14 | C11 | H1 | 109.4° | 109.5° |
| C14 | C11 | H2 | 109.4° | 109.5° |
| C11 | C14 | H3 | 108.5° | 109.5° |
| C11 | C14 | H4 | 108.5° | 109.5° |
| C11 | N10 | C8 | 122.0° | 120.0° |
| C11 | N10 | C21 | 115.0° | 120.0° |
| N10 | C11 | H1 | 109.5° | 109.5° |
| N10 | C11 | H2 | 109.4° | 109.5° |
| CL2 | C30 | C29 | 119.3° | 120.0° |
| CL2 | C30 | C31 | 119.6° | 120.1° |
| O9 | C8 | N10 | 122.4° | 120.0° |
| O9 | C8 | N1 | 115.8° | 120.0° |
| C8 | N10 | C21 | 122.6° | 120.0° |
| N10 | C8 | N1 | 121.7° | 120.0° |
| N10 | C21 | C24 | 110.5° | 109.4° |
| N10 | C21 | H11 | 109.2° | 109.5° |
| N10 | C21 | H12 | 109.2° | 109.5° |
| C8 | N1 | C5 | 127.6° | 126.5° |
| C8 | N1 | C2 | 126.0° | 126.6° |
| C21 | C24 | O27 | 104.4° | 109.5° |
| C24 | C21 | H11 | 109.2° | 109.4° |
| C24 | C21 | H12 | 109.2° | 109.5° |
| C21 | C24 | H13 | 110.7° | 109.5° |
| C21 | C24 | H14 | 110.7° | 109.5° |
| C29 | C30 | C31 | 121.1° | 119.9° |
| C30 | C29 | C28 | 118.4° | 120.1° |
| C30 | C29 | H15 | 120.8° | 120.0° |
| C30 | C31 | O27 | 122.5° | 120.0° |
| C30 | C31 | C32 | 118.8° | 119.9° |
| C24 | O27 | C31 | 114.1° | 117.0° |
| O27 | C24 | H13 | 110.7° | 109.5° |
| O27 | C24 | H14 | 110.8° | 109.4° |
| O27 | C31 | C32 | 118.6° | 120.1° |
| C29 | C28 | CL1 | 119.1° | 120.0° |
| C29 | C28 | C33 | 121.8° | 120.1° |
| C28 | C29 | H15 | 120.8° | 120.0° |
| C5 | N1 | C2 | 106.2° | 106.9° |
| N1 | C5 | N4 | 111.9° | 108.5° |
| N1 | C5 | H7 | 124.1° | 125.8° |
| N1 | C2 | C3 | 105.9° | 106.8° |
| N1 | C2 | H5 | 127.0° | 126.6° |
| C31 | C32 | C33 | 121.5° | 119.9° |
| C31 | C32 | CL3 | 119.4° | 120.0° |
| C5 | N4 | C3 | 104.9° | 109.5° |
| N4 | C5 | H7 | 124.0° | 125.8° |
| C2 | C3 | N4 | 111.0° | 108.3° |
| C3 | C2 | H5 | 127.0° | 126.6° |
| C2 | C3 | H6 | 124.5° | 125.8° |
| CL1 | C28 | C33 | 118.8° | 119.9° |
| C28 | C33 | C32 | 118.3° | 120.0° |
| C28 | C33 | H16 | 120.8° | 120.0° |
| N4 | C3 | H6 | 124.5° | 125.8° |
| C33 | C32 | CL3 | 119.1° | 120.0° |
| C32 | C33 | H16 | 120.8° | 119.9° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H10 | 109.4° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H13 | C24 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C14 | C11 | H3 | 120.6° | 120.0° |
| C17 | C14 | C11 | H4 | 120.6° | 120.0° |
| C17 | C14 | C11 | N10 | 42.4° | 175.8° |
| C17 | C14 | C11 | H1 | 77.6° | 55.8° |
| C17 | C14 | C11 | H2 | 162.4° | 64.1° |
| C17 | C14 | H3 | H4 | 118.3° | 120.0° |
| C14 | C17 | H8 | H9 | 120.0° | 120.0° |
| C14 | C17 | H8 | H10 | 120.0° | 120.0° |
| C14 | C17 | H9 | H10 | 120.0° | 120.0° |
| C14 | C11 | N10 | H1 | 120.0° | 120.0° |
| C14 | C11 | N10 | H2 | 120.0° | 120.0° |
| C14 | C11 | N10 | C8 | 102.6° | 96.8° |
| C14 | C11 | N10 | C21 | 84.3° | 83.2° |
| C14 | C11 | H1 | H2 | 120.0° | 120.0° |
| C11 | C14 | H3 | H4 | 118.2° | 120.0° |
| C11 | C14 | C17 | H8 | 180.0° | 180.0° |
| C11 | C14 | C17 | H9 | 60.0° | 60.0° |
| C11 | C14 | C17 | H10 | 60.0° | 60.0° |
| C11 | N10 | C8 | O9 | 7.8° | 175.0° |
| C11 | N10 | C8 | C21 | 172.5° | 180.0° |
| C11 | N10 | C8 | N1 | 175.2° | 4.9° |
| C11 | N10 | C21 | C24 | 71.0° | 90.0° |
| N10 | C11 | H1 | H2 | 120.0° | 120.0° |
| N10 | C11 | C14 | H3 | 163.0° | 55.8° |
| N10 | C11 | C14 | H4 | 78.2° | 64.2° |
| C11 | N10 | C21 | H11 | 49.1° | 150.0° |
| C11 | N10 | C21 | H12 | 168.8° | 29.9° |
| CL2 | C30 | C29 | C31 | 178.0° | 179.9° |
| CL2 | C30 | C31 | O27 | 3.2° | 0.0° |
| CL2 | C30 | C29 | C28 | 177.0° | 180.0° |
| CL2 | C30 | C31 | C32 | 179.7° | 179.9° |
| CL2 | C30 | C29 | H15 | 3.0° | 0.0° |
| O9 | C8 | N10 | N1 | 177.0° | 179.9° |
| O9 | C8 | N10 | C21 | 164.7° | 5.0° |
| O9 | C8 | N1 | C5 | 118.7° | 35.6° |
| O9 | C8 | N1 | C2 | 54.7° | 144.1° |
| C8 | N10 | C21 | C24 | 101.9° | 90.0° |
| N10 | C8 | N1 | C5 | 64.1° | 144.5° |
| N10 | C8 | N1 | C2 | 122.5° | 35.8° |
| C8 | N10 | C11 | H1 | 17.3° | 143.2° |
| C8 | N10 | C11 | H2 | 137.4° | 23.2° |
| C8 | N10 | C21 | H11 | 137.9° | 30.0° |
| C8 | N10 | C21 | H12 | 18.2° | 150.1° |
| C21 | N10 | C8 | N1 | 12.3° | 175.1° |
| N10 | C21 | C24 | H11 | 120.1° | 120.0° |
| N10 | C21 | C24 | H12 | 120.2° | 120.0° |
| N10 | C21 | C24 | O27 | 45.1° | 65.0° |
| C21 | N10 | C11 | H1 | 155.7° | 36.8° |
| C21 | N10 | C11 | H2 | 35.7° | 156.8° |
| N10 | C21 | H11 | H12 | 119.5° | 120.0° |
| N10 | C21 | C24 | H13 | 74.0° | 175.0° |
| N10 | C21 | C24 | H14 | 164.3° | 55.0° |
| C8 | N1 | C5 | C2 | 174.4° | 179.7° |
| C8 | N1 | C5 | N4 | 173.4° | 179.7° |
| C8 | N1 | C2 | C3 | 173.8° | 179.7° |
| C8 | N1 | C2 | H5 | 6.2° | 0.3° |
| C8 | N1 | C5 | H7 | 6.6° | 0.3° |
| C21 | C24 | O27 | H13 | 119.2° | 120.0° |
| C21 | C24 | O27 | H14 | 119.2° | 120.0° |
| C21 | C24 | O27 | C31 | 177.5° | 180.0° |
| C24 | C21 | H11 | H12 | 119.5° | 120.0° |
| C21 | C24 | H13 | H14 | 122.3° | 120.0° |
| C29 | C30 | C31 | O27 | 174.8° | 179.9° |
| C30 | C29 | C28 | H15 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 2.3° | 0.0° |
| C30 | C29 | C28 | CL1 | 169.6° | 180.0° |
| C30 | C29 | C28 | C33 | 4.0° | 0.2° |
| C30 | C31 | O27 | C24 | 96.9° | 90.0° |
| C30 | C31 | O27 | C32 | 177.2° | 179.9° |
| C31 | C30 | C29 | C28 | 1.0° | 0.0° |
| C30 | C31 | C32 | C33 | 2.9° | 0.3° |
| C30 | C31 | C32 | CL3 | 177.6° | 180.0° |
| C31 | C30 | C29 | H15 | 179.0° | 180.0° |
| C24 | O27 | C31 | C32 | 86.0° | 90.0° |
| O27 | C24 | C21 | H11 | 165.3° | 55.0° |
| O27 | C24 | C21 | H12 | 75.0° | 175.0° |
| O27 | C24 | H13 | H14 | 122.4° | 119.9° |
| O27 | C31 | C32 | C33 | 174.4° | 179.8° |
| O27 | C31 | C32 | CL3 | 5.1° | 0.1° |
| C31 | O27 | C24 | H13 | 63.3° | 59.9° |
| C31 | O27 | C24 | H14 | 58.4° | 60.0° |
| C29 | C28 | CL1 | C33 | 173.8° | 179.8° |
| C29 | C28 | C33 | C32 | 3.5° | 0.5° |
| C29 | C28 | C33 | H16 | 176.5° | 179.7° |
| N1 | C5 | N4 | H7 | 180.0° | 179.9° |
| C5 | N1 | C2 | C3 | 0.8° | 0.0° |
| N1 | C5 | N4 | C3 | 0.8° | 0.0° |
| C5 | N1 | C2 | H5 | 179.2° | 180.0° |
| C2 | N1 | C5 | N4 | 1.0° | 0.0° |
| N1 | C2 | C3 | H5 | 180.0° | 180.0° |
| N1 | C2 | C3 | N4 | 0.3° | 0.0° |
| N1 | C2 | C3 | H6 | 179.7° | 180.0° |
| C2 | N1 | C5 | H7 | 179.0° | 180.0° |
| C31 | C32 | C33 | C28 | 0.0° | 0.5° |
| C31 | C32 | C33 | CL3 | 179.5° | 179.7° |
| C31 | C32 | C33 | H16 | 180.0° | 179.7° |
| C5 | N4 | C3 | C2 | 0.3° | 0.0° |
| C5 | N4 | C3 | H6 | 179.7° | 180.0° |
| C2 | C3 | N4 | H6 | 180.0° | 180.0° |
| CL1 | C28 | C33 | C32 | 170.2° | 179.8° |
| CL1 | C28 | C29 | H15 | 10.4° | 0.0° |
| CL1 | C28 | C33 | H16 | 9.9° | 0.1° |
| C28 | C33 | C32 | H16 | 180.0° | 179.8° |
| C28 | C33 | C32 | CL3 | 179.6° | 179.8° |
| C33 | C28 | C29 | H15 | 176.0° | 179.8° |
| N4 | C3 | C2 | H5 | 179.7° | 180.0° |
| C3 | N4 | C5 | H7 | 179.2° | 180.0° |
| CL3 | C32 | C33 | H16 | 0.5° | 0.0° |
| H1 | C11 | C14 | H3 | 43.0° | 64.1° |
| H1 | C11 | C14 | H4 | 161.8° | 175.9° |
| H2 | C11 | C14 | H3 | 77.0° | 175.9° |
| H2 | C11 | C14 | H4 | 41.8° | 55.9° |
| H3 | C14 | C17 | H8 | 59.5° | 60.0° |
| H3 | C14 | C17 | H9 | 60.6° | NaN° |
| H3 | C14 | C17 | H10 | 179.4° | 60.0° |
| H4 | C14 | C17 | H8 | 59.4° | 60.0° |
| H4 | C14 | C17 | H9 | 179.5° | 60.0° |
| H4 | C14 | C17 | H10 | 60.5° | 180.0° |
| H5 | C2 | C3 | H6 | 0.3° | 0.0° |
| H8 | C17 | H9 | H10 | 120.0° | 120.0° |
| H11 | C21 | C24 | H13 | 46.1° | 65.0° |
| H11 | C21 | C24 | H14 | 75.5° | 175.0° |
| H12 | C21 | C24 | H13 | 165.8° | 55.0° |
| H12 | C21 | C24 | H14 | 44.2° | 65.0° |
