FDZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | N12 | sing | 1.40Å | 1.41Å | |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | O07 | sing | 1.36Å | 1.42Å | |
| O07 | C08 | sing | 1.43Å | 1.40Å | |
| C08 | F09 | sing | 1.40Å | 1.34Å | |
| C08 | F10 | sing | 1.40Å | 1.33Å | |
| C08 | F11 | sing | 1.40Å | 1.34Å | |
| N12 | C13 | sing | 1.35Å | 1.42Å | |
| C13 | O14 | doub | 1.22Å | 1.23Å | |
| C13 | N15 | sing | 1.35Å | 1.41Å | |
| N15 | C16 | sing | 1.40Å | 1.42Å | |
| C16 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | S20 | sing | 1.72Å | 1.71Å | Aromatic |
| C17 | N18 | sing | 1.31Å | 1.33Å | Aromatic |
| N18 | N19 | doub | 1.28Å | 1.34Å | Aromatic |
| N19 | S20 | sing | 1.70Å | 1.61Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| N12 | H5 | sing | 0.97Å | 1.00Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| N15 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 119.2° | 120.1° |
| C01 | C02 | C03 | 120.3° | 120.0° |
| C02 | C01 | H1 | 120.4° | 119.9° |
| C01 | C02 | H2 | 119.9° | 120.0° |
| C01 | C06 | C05 | 120.5° | 120.1° |
| C06 | C01 | H1 | 120.4° | 119.9° |
| C01 | C06 | H4 | 119.8° | 119.9° |
| C02 | C03 | C04 | 120.2° | 119.9° |
| C02 | C03 | N12 | 118.1° | 120.0° |
| C03 | C02 | H2 | 119.9° | 120.0° |
| C04 | C03 | N12 | 121.6° | 120.0° |
| C03 | C04 | C05 | 120.3° | 119.8° |
| C03 | C04 | H3 | 119.8° | 120.1° |
| C03 | N12 | C13 | 125.5° | 120.0° |
| C03 | N12 | H5 | 117.2° | 120.0° |
| C04 | C05 | C06 | 119.5° | 120.0° |
| C04 | C05 | O07 | 115.5° | 120.0° |
| C05 | C04 | H3 | 119.9° | 120.0° |
| C06 | C05 | O07 | 124.7° | 120.0° |
| C05 | C06 | H4 | 119.7° | 120.0° |
| C05 | O07 | C08 | 119.6° | 117.0° |
| O07 | C08 | F09 | 109.8° | 109.5° |
| O07 | C08 | F10 | 107.1° | 109.5° |
| O07 | C08 | F11 | 109.4° | 109.5° |
| F09 | C08 | F10 | 110.2° | 109.5° |
| F09 | C08 | F11 | 110.9° | 109.5° |
| F10 | C08 | F11 | 109.4° | 109.5° |
| N12 | C13 | O14 | 122.1° | 120.0° |
| N12 | C13 | N15 | 117.4° | 120.0° |
| C13 | N12 | H5 | 117.2° | 120.0° |
| O14 | C13 | N15 | 120.5° | 120.0° |
| C13 | N15 | C16 | 119.7° | 120.0° |
| C13 | N15 | H10 | 120.1° | 120.0° |
| N15 | C16 | C17 | 128.1° | 127.8° |
| N15 | C16 | S20 | 127.5° | 127.8° |
| C16 | N15 | H10 | 120.2° | 120.0° |
| C17 | C16 | S20 | 104.4° | 104.4° |
| C16 | C17 | N18 | 113.1° | 115.5° |
| C16 | C17 | H6 | 123.4° | 122.3° |
| C16 | S20 | N19 | 97.7° | 94.7° |
| C17 | N18 | N19 | 117.5° | 118.8° |
| N18 | C17 | H6 | 123.5° | 122.2° |
| N18 | N19 | S20 | 107.2° | 106.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H1 | 180.0° | 179.6° |
| C01 | C02 | C03 | H2 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | N12 | 176.3° | 179.9° |
| C02 | C01 | C06 | C05 | 2.8° | 0.1° |
| C02 | C01 | C06 | H4 | 177.2° | 180.0° |
| C06 | C01 | C02 | C03 | 1.3° | 0.1° |
| C01 | C06 | C05 | C04 | 2.8° | 0.1° |
| C01 | C06 | C05 | H4 | 180.0° | 179.9° |
| C01 | C06 | C05 | O07 | 175.7° | 180.0° |
| C06 | C01 | C02 | H2 | 178.7° | 180.0° |
| C02 | C03 | C04 | N12 | 176.1° | 179.9° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C02 | C03 | N12 | C13 | 160.0° | 144.9° |
| C03 | C02 | C01 | H1 | 178.7° | 179.7° |
| C02 | C03 | C04 | H3 | 179.9° | 180.0° |
| C02 | C03 | N12 | H5 | 20.0° | 35.1° |
| C03 | C04 | C05 | H3 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.3° | 0.0° |
| C03 | C04 | C05 | O07 | 174.8° | 180.0° |
| C04 | C03 | N12 | C13 | 16.2° | 35.2° |
| C04 | C03 | C02 | H2 | 179.9° | 179.9° |
| C04 | C03 | N12 | H5 | 163.8° | 144.8° |
| N12 | C03 | C04 | C05 | 176.2° | 179.9° |
| C03 | N12 | C13 | H5 | 180.0° | 180.0° |
| C03 | N12 | C13 | O14 | 4.4° | 4.6° |
| C03 | N12 | C13 | N15 | 173.9° | 175.4° |
| N12 | C03 | C02 | H2 | 3.7° | 0.0° |
| N12 | C03 | C04 | H3 | 3.8° | 0.1° |
| C04 | C05 | C06 | O07 | 172.9° | 179.9° |
| C04 | C05 | O07 | C08 | 149.1° | 180.0° |
| C04 | C05 | C06 | H4 | 177.2° | 179.9° |
| C06 | C05 | O07 | C08 | 37.7° | 0.1° |
| C05 | C06 | C01 | H1 | 177.2° | 179.7° |
| C06 | C05 | C04 | H3 | 178.7° | 180.0° |
| C05 | O07 | C08 | F09 | 71.1° | 60.0° |
| C05 | O07 | C08 | F10 | 169.3° | 180.0° |
| C05 | O07 | C08 | F11 | 50.8° | 60.1° |
| O07 | C05 | C04 | H3 | 5.2° | 0.0° |
| O07 | C05 | C06 | H4 | 4.3° | 0.1° |
| O07 | C08 | F09 | F10 | 117.7° | 120.0° |
| O07 | C08 | F09 | F11 | 121.1° | 120.0° |
| O07 | C08 | F10 | F11 | 118.5° | 120.0° |
| F09 | C08 | F10 | F11 | 122.1° | 120.0° |
| N12 | C13 | O14 | N15 | 178.2° | 180.0° |
| N12 | C13 | N15 | C16 | 179.4° | 180.0° |
| N12 | C13 | N15 | H10 | 0.6° | 0.0° |
| O14 | C13 | N15 | C16 | 1.1° | 0.0° |
| O14 | C13 | N12 | H5 | 175.6° | 175.4° |
| O14 | C13 | N15 | H10 | 178.9° | 180.0° |
| C13 | N15 | C16 | H10 | 180.0° | 180.0° |
| C13 | N15 | C16 | C17 | 179.1° | 180.0° |
| C13 | N15 | C16 | S20 | 1.3° | 0.3° |
| N15 | C13 | N12 | H5 | 6.1° | 4.6° |
| N15 | C16 | C17 | S20 | 179.7° | 179.8° |
| N15 | C16 | C17 | N18 | 179.0° | 180.0° |
| N15 | C16 | S20 | N19 | 178.7° | 179.9° |
| N15 | C16 | C17 | H6 | 1.0° | 0.0° |
| C16 | C17 | N18 | H6 | 180.0° | 180.0° |
| C16 | C17 | N18 | N19 | 0.3° | 0.1° |
| C17 | C16 | S20 | N19 | 1.6° | 0.3° |
| C17 | C16 | N15 | H10 | 0.9° | 0.1° |
| S20 | C16 | C17 | N18 | 1.3° | 0.2° |
| C16 | S20 | N19 | N18 | 1.5° | 0.4° |
| S20 | C16 | C17 | H6 | 178.7° | 179.7° |
| S20 | C16 | N15 | H10 | 178.7° | 179.7° |
| C17 | N18 | N19 | S20 | 0.9° | 0.3° |
| N19 | N18 | C17 | H6 | 179.7° | 180.0° |
| H1 | C01 | C02 | H2 | 1.3° | 0.4° |
| H1 | C01 | C06 | H4 | 2.8° | 0.4° |
