5DZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F07 | C10 | sing | 1.35Å | 1.34Å | |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N19 | sing | 1.40Å | 1.42Å | |
| C16 | C18 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| N19 | C18 | sing | 1.36Å | 1.35Å | Aromatic |
| N19 | N20 | sing | 1.29Å | 1.37Å | Aromatic |
| N14 | C15 | sing | 1.47Å | 1.42Å | |
| C18 | C17 | doub | 1.35Å | 1.37Å | Aromatic |
| N20 | C21 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C01 | sing | 1.51Å | 1.51Å | |
| O02 | C01 | doub | 1.21Å | 1.26Å | |
| C01 | O03 | sing | 1.34Å | 1.26Å | |
| C17 | C21 | sing | 1.42Å | 1.37Å | Aromatic |
| C21 | C04 | sing | 1.48Å | 1.51Å | |
| C04 | O06 | doub | 1.22Å | 1.26Å | |
| C04 | O05 | sing | 1.35Å | 1.26Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å | |
| O05 | 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) |
| F07 | C10 | C09 | 121.1° | 120.0° |
| F07 | C10 | C11 | 118.9° | 119.9° |
| C10 | C09 | C08 | 119.9° | 120.0° |
| C09 | C10 | C11 | 120.0° | 120.1° |
| C10 | C09 | H4 | 120.0° | 119.9° |
| C09 | C08 | C13 | 120.2° | 120.0° |
| C09 | C08 | H3 | 119.9° | 120.0° |
| C08 | C09 | H4 | 120.1° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C10 | C11 | H5 | 120.0° | 120.0° |
| C08 | C13 | C12 | 119.2° | 119.9° |
| C08 | C13 | N19 | 122.8° | 120.1° |
| C13 | C08 | H3 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C12 | C11 | H5 | 120.1° | 120.0° |
| C11 | C12 | H6 | 119.6° | 120.0° |
| C12 | C13 | N19 | 118.0° | 120.0° |
| C13 | C12 | H6 | 119.6° | 120.0° |
| C13 | N19 | C18 | 128.1° | 125.0° |
| C13 | N19 | N20 | 124.3° | 124.9° |
| C18 | C16 | C15 | 112.4° | 109.4° |
| C16 | C18 | N19 | 126.2° | 126.4° |
| C16 | C18 | C17 | 125.6° | 126.4° |
| C18 | C16 | H11 | 108.7° | 109.5° |
| C18 | C16 | H12 | 108.7° | 109.5° |
| C16 | C15 | N14 | 107.6° | 109.5° |
| C16 | C15 | C01 | 108.6° | 109.5° |
| C16 | C15 | H10 | 109.8° | 109.5° |
| C15 | C16 | H11 | 108.7° | 109.4° |
| C15 | C16 | H12 | 108.7° | 109.5° |
| C18 | N19 | N20 | 107.6° | 110.1° |
| N19 | C18 | C17 | 108.1° | 107.2° |
| N19 | N20 | C21 | 109.0° | 110.1° |
| N14 | C15 | C01 | 109.8° | 109.4° |
| C15 | N14 | H7 | 109.5° | 111.0° |
| C15 | N14 | H8 | 109.5° | 111.0° |
| N14 | C15 | H10 | 111.1° | 109.5° |
| C18 | C17 | C21 | 108.0° | 105.6° |
| C18 | C17 | H13 | 126.0° | 127.2° |
| N20 | C21 | C17 | 107.3° | 107.1° |
| N20 | C21 | C04 | 125.8° | 126.5° |
| C15 | C01 | O02 | 120.1° | 120.0° |
| C15 | C01 | O03 | 119.9° | 120.0° |
| C01 | C15 | H10 | 109.8° | 109.5° |
| O02 | C01 | O03 | 120.0° | 120.0° |
| C01 | O03 | H1 | 109.5° | 117.0° |
| C17 | C21 | C04 | 126.9° | 126.4° |
| C21 | C17 | H13 | 126.0° | 127.2° |
| C21 | C04 | O06 | 120.1° | 120.0° |
| C21 | C04 | O05 | 120.2° | 120.0° |
| O06 | C04 | O05 | 119.8° | 120.0° |
| C04 | O05 | H2 | 109.5° | 117.0° |
| H7 | N14 | H8 | 109.5° | 111.0° |
| H11 | C16 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F07 | C10 | C09 | C11 | 179.9° | 180.0° |
| F07 | C10 | C09 | C08 | 179.9° | 180.0° |
| F07 | C10 | C11 | C12 | 179.9° | 180.0° |
| F07 | C10 | C09 | H4 | 0.1° | 0.0° |
| F07 | C10 | C11 | H5 | 0.1° | 0.0° |
| C10 | C09 | C08 | H4 | 180.0° | 180.0° |
| C10 | C09 | C08 | C13 | 0.7° | 0.0° |
| C09 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C09 | C08 | H3 | 179.4° | 179.7° |
| C09 | C10 | C11 | H5 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C09 | C08 | C13 | H3 | 180.0° | 179.6° |
| C09 | C08 | C13 | C12 | 0.9° | 0.0° |
| C09 | C08 | C13 | N19 | 180.0° | 179.7° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C09 | H4 | 179.8° | 180.0° |
| C10 | C11 | C12 | H6 | 179.7° | 180.0° |
| C08 | C13 | C12 | C11 | 0.7° | 0.0° |
| C08 | C13 | C12 | N19 | 179.1° | 179.7° |
| C08 | C13 | N19 | C18 | 52.5° | 135.7° |
| C08 | C13 | N19 | N20 | 129.3° | 44.3° |
| C13 | C08 | C09 | H4 | 179.4° | 180.0° |
| C08 | C13 | C12 | H6 | 179.3° | 180.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | N19 | 179.9° | 179.7° |
| C12 | C13 | N19 | C18 | 128.4° | 44.6° |
| C12 | C13 | N19 | N20 | 49.8° | 135.4° |
| C12 | C13 | C08 | H3 | 179.1° | 179.7° |
| C13 | C12 | C11 | H5 | 179.7° | 179.9° |
| C13 | N19 | C18 | C16 | 1.8° | 0.1° |
| C13 | N19 | C18 | N20 | 178.4° | 180.0° |
| C13 | N19 | C18 | C17 | 179.2° | 180.0° |
| C13 | N19 | N20 | C21 | 179.3° | 180.0° |
| N19 | C13 | C08 | H3 | 0.0° | 0.1° |
| N19 | C13 | C12 | H6 | 0.1° | 0.3° |
| C18 | C16 | C15 | H11 | 120.4° | 120.0° |
| C18 | C16 | C15 | H12 | 120.5° | 120.0° |
| C16 | C18 | N19 | C17 | 179.0° | 179.9° |
| C16 | C18 | N19 | N20 | 179.9° | 179.9° |
| C18 | C16 | C15 | N14 | 147.8° | 65.1° |
| C18 | C16 | C15 | C01 | 93.4° | 175.0° |
| C16 | C18 | C17 | C21 | 179.6° | 179.9° |
| C18 | C16 | C15 | H10 | 26.7° | 55.0° |
| C18 | C16 | H11 | H12 | 118.6° | 120.1° |
| C16 | C18 | C17 | H13 | 0.4° | 0.3° |
| C15 | C16 | C18 | N19 | 156.9° | 95.2° |
| C16 | C15 | N14 | C01 | 118.1° | 120.0° |
| C16 | C15 | N14 | H10 | 120.3° | 120.1° |
| C15 | C16 | C18 | C17 | 24.2° | 84.9° |
| C16 | C15 | C01 | H10 | 120.1° | 120.1° |
| C16 | C15 | C01 | O02 | 96.8° | 99.7° |
| C16 | C15 | C01 | O03 | 82.7° | 80.0° |
| C16 | C15 | N14 | H7 | 180.0° | 59.9° |
| C16 | C15 | N14 | H8 | 60.0° | 176.0° |
| C15 | C16 | H11 | H12 | 118.6° | 120.0° |
| C18 | N19 | N20 | C21 | 0.8° | 0.0° |
| N19 | C18 | C17 | C21 | 0.6° | 0.0° |
| N19 | C18 | C16 | H11 | 82.6° | 144.8° |
| N19 | C18 | C16 | H12 | 36.5° | 24.8° |
| N19 | C18 | C17 | H13 | 179.5° | 179.8° |
| N20 | N19 | C18 | C17 | 0.9° | 0.0° |
| N19 | N20 | C21 | C17 | 0.5° | 0.0° |
| N19 | N20 | C21 | C04 | 179.8° | 179.7° |
| N14 | C15 | C01 | H10 | 122.4° | 120.0° |
| N14 | C15 | C01 | O02 | 20.6° | 20.3° |
| N14 | C15 | C01 | O03 | 159.9° | 160.0° |
| C15 | N14 | H7 | H8 | 120.0° | 124.0° |
| N14 | C15 | C16 | H11 | 27.4° | 175.0° |
| N14 | C15 | C16 | H12 | 91.7° | 55.0° |
| C18 | C17 | C21 | N20 | 0.1° | 0.0° |
| C18 | C17 | C21 | H13 | 180.0° | 179.7° |
| C18 | C17 | C21 | C04 | 179.6° | 179.7° |
| C17 | C18 | C16 | H11 | 96.2° | 35.1° |
| C17 | C18 | C16 | H12 | 144.7° | 155.1° |
| N20 | C21 | C17 | C04 | 179.7° | 179.7° |
| N20 | C21 | C04 | O06 | 17.6° | 179.8° |
| N20 | C21 | C04 | O05 | 162.3° | 0.3° |
| N20 | C21 | C17 | H13 | 180.0° | 179.8° |
| C15 | C01 | O02 | O03 | 179.5° | 179.7° |
| C15 | C01 | O03 | H1 | 179.5° | 179.7° |
| C01 | C15 | N14 | H7 | 62.0° | 60.0° |
| C01 | C15 | N14 | H8 | 178.0° | 64.0° |
| C01 | C15 | C16 | H11 | 146.2° | 55.1° |
| C01 | C15 | C16 | H12 | 27.1° | 64.9° |
| O02 | C01 | O03 | H1 | 0.0° | 0.1° |
| O02 | C01 | C15 | H10 | 143.0° | 140.3° |
| O03 | C01 | C15 | H10 | 37.5° | 40.0° |
| C17 | C21 | C04 | O06 | 162.0° | 0.1° |
| C17 | C21 | C04 | O05 | 18.0° | 180.0° |
| C21 | C04 | O06 | O05 | 180.0° | 179.9° |
| C21 | C04 | O05 | H2 | 179.9° | 180.0° |
| C04 | C21 | C17 | H13 | 0.3° | 0.0° |
| O06 | C04 | O05 | H2 | 0.0° | 0.1° |
| H3 | C08 | C09 | H4 | 0.6° | 0.3° |
| H5 | C11 | C12 | H6 | 0.3° | 0.0° |
| H7 | N14 | C15 | H10 | 59.7° | 180.0° |
| H8 | N14 | C15 | H10 | 60.3° | 56.0° |
| H10 | C15 | C16 | H11 | 93.7° | 65.0° |
| H10 | C15 | C16 | H12 | 147.2° | 175.0° |
