5DX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O05 | C04 | doub | 1.21Å | 1.27Å | |
| O06 | C04 | sing | 1.35Å | 1.25Å | |
| C04 | C21 | sing | 1.48Å | 1.49Å | |
| O03 | C01 | doub | 1.21Å | 1.26Å | |
| C21 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| C21 | N20 | doub | 1.32Å | 1.32Å | Aromatic |
| C17 | C18 | doub | 1.35Å | 1.41Å | Aromatic |
| C01 | O02 | sing | 1.34Å | 1.27Å | |
| C01 | C15 | sing | 1.51Å | 1.54Å | |
| N20 | N19 | sing | 1.29Å | 1.30Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | N14 | sing | 1.47Å | 1.42Å | |
| C18 | N19 | sing | 1.36Å | 1.34Å | Aromatic |
| C18 | C16 | sing | 1.51Å | 1.50Å | |
| N19 | C13 | sing | 1.40Å | 1.42Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | BR7 | sing | 1.89Å | 1.94Å | |
| O02 | H1 | sing | 0.97Å | 0.95Å | |
| O06 | H2 | sing | 0.97Å | 0.95Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N14 | H7 | sing | 1.01Å | 1.00Å | |
| N14 | H8 | sing | 1.01Å | 1.00Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O05 | C04 | O06 | 122.5° | 120.0° |
| O05 | C04 | C21 | 122.0° | 120.0° |
| O06 | C04 | C21 | 115.1° | 120.0° |
| C04 | O06 | H2 | 109.5° | 117.0° |
| C04 | C21 | C17 | 126.4° | 126.4° |
| C04 | C21 | N20 | 123.9° | 126.5° |
| O03 | C01 | O02 | 114.5° | 120.0° |
| O03 | C01 | C15 | 124.7° | 120.0° |
| C17 | C21 | N20 | 109.7° | 107.1° |
| C21 | C17 | C18 | 102.5° | 105.6° |
| C21 | C17 | H13 | 128.8° | 127.2° |
| C21 | N20 | N19 | 109.4° | 110.1° |
| C17 | C18 | N19 | 108.1° | 107.1° |
| C17 | C18 | C16 | 124.6° | 126.4° |
| C18 | C17 | H13 | 128.8° | 127.2° |
| O02 | C01 | C15 | 120.7° | 120.0° |
| C01 | O02 | H1 | 109.5° | 117.0° |
| C01 | C15 | C16 | 122.7° | 109.4° |
| C01 | C15 | N14 | 106.8° | 109.5° |
| C01 | C15 | H10 | 109.5° | 109.5° |
| N20 | N19 | C18 | 109.8° | 110.1° |
| N20 | N19 | C13 | 121.7° | 125.0° |
| C16 | C15 | N14 | 95.7° | 109.5° |
| C15 | C16 | C18 | 120.6° | 109.4° |
| C16 | C15 | H10 | 109.8° | 109.5° |
| C15 | C16 | H11 | 106.6° | 109.5° |
| C15 | C16 | H12 | 106.6° | 109.5° |
| C15 | N14 | H7 | 109.5° | 111.0° |
| C15 | N14 | H8 | 109.5° | 111.0° |
| N14 | C15 | H10 | 111.2° | 109.5° |
| N19 | C18 | C16 | 127.1° | 126.4° |
| C18 | N19 | C13 | 126.8° | 124.9° |
| C18 | C16 | H11 | 106.6° | 109.5° |
| C18 | C16 | H12 | 106.6° | 109.5° |
| N19 | C13 | C12 | 112.5° | 120.1° |
| N19 | C13 | C08 | 128.1° | 120.1° |
| C13 | C12 | C11 | 120.8° | 119.9° |
| C12 | C13 | C08 | 118.8° | 119.9° |
| C13 | C12 | H6 | 119.6° | 120.1° |
| C12 | C11 | C10 | 120.8° | 120.1° |
| C12 | C11 | H5 | 119.6° | 119.9° |
| C11 | C12 | H6 | 119.6° | 120.0° |
| C13 | C08 | C09 | 120.7° | 120.0° |
| C13 | C08 | H3 | 119.7° | 120.0° |
| C11 | C10 | C09 | 119.0° | 120.1° |
| C11 | C10 | BR7 | 118.3° | 120.0° |
| C10 | C11 | H5 | 119.6° | 120.0° |
| C08 | C09 | C10 | 119.8° | 120.0° |
| C09 | C08 | H3 | 119.7° | 120.0° |
| C08 | C09 | H4 | 120.1° | 120.0° |
| C09 | C10 | BR7 | 122.7° | 119.9° |
| C10 | C09 | H4 | 120.1° | 120.0° |
| H7 | N14 | H8 | 109.5° | 111.0° |
| H11 | C16 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O05 | C04 | O06 | C21 | 172.9° | 179.9° |
| O05 | C04 | C21 | C17 | 5.3° | 0.0° |
| O05 | C04 | C21 | N20 | 177.8° | 179.5° |
| O05 | C04 | O06 | H2 | 0.0° | 0.1° |
| O06 | C04 | C21 | C17 | 167.7° | 179.9° |
| O06 | C04 | C21 | N20 | 9.2° | 0.4° |
| C04 | C21 | C17 | N20 | 177.3° | 179.6° |
| C04 | C21 | C17 | C18 | 175.9° | 179.9° |
| C04 | C21 | N20 | N19 | 179.5° | 180.0° |
| C21 | C04 | O06 | H2 | 172.9° | 180.0° |
| C04 | C21 | C17 | H13 | 4.0° | 0.3° |
| O03 | C01 | O02 | C15 | 176.8° | 179.7° |
| O03 | C01 | C15 | C16 | 73.7° | 100.3° |
| O03 | C01 | C15 | N14 | 177.8° | 19.7° |
| O03 | C01 | O02 | H1 | 0.0° | 0.3° |
| O03 | C01 | C15 | H10 | 57.3° | 139.7° |
| C21 | C17 | C18 | H13 | 180.0° | 179.7° |
| C17 | C21 | N20 | N19 | 3.1° | 0.4° |
| C21 | C17 | C18 | N19 | 5.2° | 0.3° |
| C21 | C17 | C18 | C16 | 178.0° | 179.7° |
| N20 | C21 | C17 | C18 | 1.4° | 0.4° |
| C21 | N20 | N19 | C18 | 6.6° | 0.2° |
| C21 | N20 | N19 | C13 | 172.8° | 179.7° |
| N20 | C21 | C17 | H13 | 178.7° | 179.9° |
| C17 | C18 | N19 | N20 | 7.4° | 0.1° |
| C17 | C18 | C16 | C15 | 36.0° | 84.9° |
| C17 | C18 | N19 | C16 | 176.7° | 179.9° |
| C17 | C18 | N19 | C13 | 172.7° | 180.0° |
| C17 | C18 | C16 | H11 | 157.6° | 35.1° |
| C17 | C18 | C16 | H12 | 85.6° | 155.1° |
| O02 | C01 | C15 | C16 | 109.9° | 80.0° |
| O02 | C01 | C15 | N14 | 1.4° | 160.0° |
| O02 | C01 | C15 | H10 | 119.2° | 39.9° |
| C01 | C15 | C16 | N14 | 114.2° | 120.0° |
| C01 | C15 | C16 | H10 | 130.8° | 120.0° |
| C01 | C15 | N14 | H10 | 119.4° | 120.1° |
| C01 | C15 | C16 | C18 | 79.4° | 175.0° |
| C15 | C01 | O02 | H1 | 176.8° | 180.0° |
| C01 | C15 | N14 | H7 | 180.0° | 59.9° |
| C01 | C15 | N14 | H8 | 60.0° | 64.0° |
| C01 | C15 | C16 | H11 | 42.2° | 55.0° |
| C01 | C15 | C16 | H12 | 159.0° | 65.0° |
| N20 | N19 | C18 | C13 | 165.3° | 179.9° |
| N20 | N19 | C18 | C16 | 175.8° | 180.0° |
| N20 | N19 | C13 | C12 | 21.1° | 44.2° |
| N20 | N19 | C13 | C08 | 167.7° | 135.4° |
| C16 | C15 | N14 | H10 | 113.9° | 120.0° |
| C15 | C16 | C18 | N19 | 147.8° | 95.2° |
| C15 | C16 | C18 | H11 | 121.6° | 120.0° |
| C15 | C16 | C18 | H12 | 121.6° | 120.0° |
| C16 | C15 | N14 | H7 | 53.3° | 60.0° |
| C16 | C15 | N14 | H8 | 66.7° | 176.0° |
| C15 | C16 | H11 | H12 | 115.0° | 120.0° |
| N14 | C15 | C16 | C18 | 166.4° | 65.0° |
| C15 | N14 | H7 | H8 | 120.0° | 124.0° |
| N14 | C15 | C16 | H11 | 72.0° | 175.0° |
| N14 | C15 | C16 | H12 | 44.8° | 55.0° |
| C18 | N19 | C13 | C12 | 142.6° | 135.7° |
| C18 | N19 | C13 | C08 | 28.6° | 44.7° |
| N19 | C18 | C16 | H11 | 26.2° | 144.8° |
| N19 | C18 | C16 | H12 | 90.7° | 24.8° |
| N19 | C18 | C17 | H13 | 174.9° | 180.0° |
| C16 | C18 | N19 | C13 | 10.5° | 0.0° |
| C18 | C16 | C15 | H10 | 51.4° | 55.0° |
| C18 | C16 | H11 | H12 | 115.0° | 120.0° |
| C16 | C18 | C17 | H13 | 2.0° | 0.1° |
| N19 | C13 | C12 | C08 | 172.1° | 179.6° |
| N19 | C13 | C12 | C11 | 175.4° | 180.0° |
| N19 | C13 | C08 | C09 | 172.9° | 180.0° |
| N19 | C13 | C08 | H3 | 7.0° | 0.2° |
| N19 | C13 | C12 | H6 | 4.6° | 0.4° |
| C13 | C12 | C11 | H6 | 180.0° | 179.6° |
| C13 | C12 | C11 | C10 | 2.4° | 0.2° |
| C12 | C13 | C08 | C09 | 2.2° | 0.4° |
| C12 | C13 | C08 | H3 | 177.8° | 179.8° |
| C13 | C12 | C11 | H5 | 177.7° | 179.8° |
| C11 | C12 | C13 | C08 | 3.3° | 0.4° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.2° | 0.0° |
| C12 | C11 | C10 | BR7 | 178.6° | 180.0° |
| C13 | C08 | C09 | H3 | 180.0° | 179.8° |
| C13 | C08 | C09 | C10 | 0.2° | 0.2° |
| C13 | C08 | C09 | H4 | 179.8° | 179.8° |
| C08 | C13 | C12 | H6 | 176.7° | 180.0° |
| C11 | C10 | C09 | C08 | 0.8° | 0.0° |
| C11 | C10 | C09 | BR7 | 178.7° | 180.0° |
| C11 | C10 | C09 | H4 | 179.2° | 180.0° |
| C10 | C11 | C12 | H6 | 177.6° | 179.8° |
| C08 | C09 | C10 | H4 | 180.0° | 180.0° |
| C08 | C09 | C10 | BR7 | 179.6° | 180.0° |
| C10 | C09 | C08 | H3 | 179.8° | 180.0° |
| C09 | C10 | C11 | H5 | 179.8° | 180.0° |
| BR7 | C10 | C09 | H4 | 0.4° | 0.0° |
| BR7 | C10 | C11 | H5 | 1.4° | 0.0° |
| H3 | C08 | C09 | H4 | 0.2° | 0.1° |
| H5 | C11 | C12 | H6 | 2.4° | 0.2° |
| H7 | N14 | C15 | H10 | 60.6° | 180.0° |
| H8 | N14 | C15 | H10 | 179.4° | 56.0° |
| H10 | C15 | C16 | H11 | 173.0° | 65.0° |
| H10 | C15 | C16 | H12 | 70.2° | 175.0° |
