J3V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | N22 | doub | 1.22Å | 1.40Å | |
| O07 | C03 | sing | 1.36Å | 1.40Å | |
| N22 | O23 | doub | 1.22Å | 1.18Å | |
| N22 | C02 | sing | 1.48Å | 1.44Å | |
| C03 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N08 | C04 | sing | 1.40Å | 1.44Å | |
| N08 | C09 | sing | 1.35Å | 1.44Å | |
| N10 | C12 | sing | 1.40Å | 1.45Å | |
| N10 | C09 | sing | 1.35Å | 1.45Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | O11 | doub | 1.22Å | 1.19Å | |
| F27 | C25 | sing | 1.40Å | 1.37Å | |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C25 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | F26 | sing | 1.40Å | 1.37Å | |
| C25 | F28 | sing | 1.40Å | 1.36Å | |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | S18 | sing | 1.76Å | 1.82Å | |
| N21 | S18 | sing | 1.66Å | 1.70Å | |
| S18 | O19 | doub | 1.42Å | 1.46Å | |
| S18 | O20 | doub | 1.42Å | 1.46Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| O07 | H5 | sing | 0.97Å | 0.95Å | |
| N08 | H6 | sing | 0.97Å | 1.00Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| N21 | H10 | sing | 0.97Å | 1.00Å | |
| N21 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | N22 | O23 | 121.1° | 120.0° |
| O24 | N22 | C02 | 119.2° | 120.0° |
| O07 | C03 | C02 | 121.1° | 120.0° |
| O07 | C03 | C04 | 119.6° | 120.1° |
| C03 | O07 | H5 | 109.5° | 114.0° |
| O23 | N22 | C02 | 119.7° | 120.0° |
| N22 | C02 | C03 | 121.1° | 120.0° |
| N22 | C02 | C01 | 119.6° | 120.0° |
| C02 | C03 | C04 | 119.2° | 119.9° |
| C03 | C02 | C01 | 119.4° | 120.0° |
| C03 | C04 | N08 | 114.9° | 120.1° |
| C03 | C04 | C05 | 122.2° | 119.8° |
| C02 | C01 | C06 | 121.1° | 120.2° |
| C02 | C01 | H3 | 119.4° | 119.9° |
| C14 | C13 | C12 | 120.0° | 119.9° |
| C13 | C14 | C15 | 119.8° | 120.1° |
| C14 | C13 | H1 | 120.0° | 120.0° |
| C13 | C14 | H8 | 120.1° | 120.0° |
| C13 | C12 | N10 | 117.7° | 120.1° |
| C13 | C12 | C17 | 120.6° | 119.9° |
| C12 | C13 | H1 | 120.0° | 120.0° |
| C04 | N08 | C09 | 120.3° | 120.0° |
| N08 | C04 | C05 | 122.9° | 120.1° |
| C04 | N08 | H6 | 119.8° | 120.0° |
| N08 | C09 | N10 | 115.1° | 120.0° |
| N08 | C09 | O11 | 121.0° | 120.0° |
| C09 | N08 | H6 | 119.8° | 120.0° |
| C12 | N10 | C09 | 126.0° | 120.0° |
| N10 | C12 | C17 | 121.6° | 120.1° |
| C12 | N10 | H7 | 117.0° | 120.0° |
| N10 | C09 | O11 | 123.9° | 120.0° |
| C09 | N10 | H7 | 117.0° | 120.0° |
| C14 | C15 | C25 | 118.5° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.1° |
| C15 | C14 | H8 | 120.1° | 119.9° |
| C04 | C05 | C06 | 117.7° | 120.0° |
| C04 | C05 | H4 | 121.2° | 120.0° |
| C12 | C17 | C16 | 119.3° | 119.9° |
| C12 | C17 | H2 | 120.4° | 120.0° |
| F27 | C25 | C15 | 108.2° | 109.5° |
| F27 | C25 | F26 | 109.6° | 109.4° |
| F27 | C25 | F28 | 109.0° | 109.5° |
| C01 | C06 | C05 | 120.4° | 120.2° |
| C01 | C06 | S18 | 116.3° | 119.9° |
| C06 | C01 | H3 | 119.4° | 119.9° |
| C25 | C15 | C16 | 121.2° | 119.9° |
| C15 | C25 | F26 | 109.3° | 109.5° |
| C15 | C25 | F28 | 111.0° | 109.5° |
| C15 | C16 | C17 | 120.0° | 120.1° |
| C15 | C16 | H9 | 120.0° | 120.0° |
| C05 | C06 | S18 | 123.2° | 119.9° |
| C06 | C05 | H4 | 121.2° | 120.1° |
| F26 | C25 | F28 | 109.9° | 109.5° |
| C16 | C17 | H2 | 120.4° | 120.0° |
| C17 | C16 | H9 | 120.0° | 119.9° |
| C06 | S18 | N21 | 106.7° | 107.2° |
| C06 | S18 | O19 | 112.0° | 106.4° |
| C06 | S18 | O20 | 113.3° | 106.4° |
| N21 | S18 | O19 | 108.3° | 106.4° |
| N21 | S18 | O20 | 111.0° | 106.5° |
| S18 | N21 | H10 | 109.5° | 120.0° |
| S18 | N21 | H11 | 109.5° | 120.0° |
| O19 | S18 | O20 | 105.4° | 123.2° |
| H10 | N21 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | N22 | O23 | C02 | 179.0° | 180.0° |
| O24 | N22 | C02 | C03 | 28.4° | 0.0° |
| O24 | N22 | C02 | C01 | 151.6° | 180.0° |
| O07 | C03 | C02 | N22 | 0.3° | 0.1° |
| O07 | C03 | C02 | C04 | 180.0° | 180.0° |
| O07 | C03 | C02 | C01 | 179.7° | 180.0° |
| O07 | C03 | C04 | N08 | 0.7° | 0.0° |
| O07 | C03 | C04 | C05 | 180.0° | 180.0° |
| O23 | N22 | C02 | C03 | 152.7° | 180.0° |
| O23 | N22 | C02 | C01 | 27.4° | 0.0° |
| N22 | C02 | C03 | C01 | 179.9° | 180.0° |
| N22 | C02 | C03 | C04 | 179.6° | 180.0° |
| N22 | C02 | C01 | C06 | 179.2° | 180.0° |
| N22 | C02 | C01 | H3 | 0.8° | 0.2° |
| C02 | C03 | C04 | N08 | 179.3° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C03 | C02 | C01 | C06 | 0.7° | 0.0° |
| C03 | C02 | C01 | H3 | 179.2° | 179.7° |
| C02 | C03 | O07 | H5 | 13.1° | 90.0° |
| C04 | C03 | C02 | C01 | 0.3° | 0.0° |
| C03 | C04 | N08 | C05 | 179.2° | 180.0° |
| C03 | C04 | N08 | C09 | 123.5° | 147.6° |
| C03 | C04 | C05 | C06 | 0.2° | 0.0° |
| C03 | C04 | C05 | H4 | 179.9° | 180.0° |
| C04 | C03 | O07 | H5 | 166.9° | 90.0° |
| C03 | C04 | N08 | H6 | 56.5° | 32.4° |
| C02 | C01 | C06 | H3 | 180.0° | 179.8° |
| C02 | C01 | C06 | C05 | 0.9° | 0.0° |
| C02 | C01 | C06 | S18 | 179.2° | 179.8° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C14 | C13 | C12 | N10 | 178.9° | 180.0° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.7° | 0.0° |
| C13 | C14 | C15 | C25 | 179.4° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C12 | N10 | C17 | 178.2° | 180.0° |
| C13 | C12 | N10 | C09 | 153.0° | 33.9° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C12 | C17 | C16 | 0.7° | 0.0° |
| C13 | C12 | C17 | H2 | 179.3° | 180.0° |
| C13 | C12 | N10 | H7 | 27.0° | 146.1° |
| C12 | C13 | C14 | H8 | 179.5° | 180.0° |
| C04 | N08 | C09 | H6 | 180.0° | 180.0° |
| C04 | N08 | C09 | N10 | 178.1° | 175.4° |
| C04 | N08 | C09 | O11 | 2.1° | 4.6° |
| N08 | C04 | C05 | C06 | 179.3° | 180.0° |
| N08 | C04 | C05 | H4 | 0.7° | 0.0° |
| N08 | C09 | N10 | C12 | 178.7° | 174.8° |
| N08 | C09 | N10 | O11 | 179.7° | 180.0° |
| C09 | N08 | C04 | C05 | 55.7° | 32.4° |
| N08 | C09 | N10 | H7 | 1.3° | 5.1° |
| C12 | N10 | C09 | H7 | 180.0° | 180.0° |
| C12 | N10 | C09 | O11 | 1.0° | 5.1° |
| N10 | C12 | C17 | C16 | 178.9° | 180.0° |
| N10 | C12 | C13 | H1 | 1.1° | 0.3° |
| N10 | C12 | C17 | H2 | 1.2° | 0.0° |
| C09 | N10 | C12 | C17 | 28.8° | 146.1° |
| N10 | C09 | N08 | H6 | 1.9° | 4.6° |
| C14 | C15 | C25 | F27 | 13.6° | 30.0° |
| C14 | C15 | C25 | C16 | 179.0° | 180.0° |
| C14 | C15 | C25 | F26 | 105.7° | 89.9° |
| C14 | C15 | C25 | F28 | 133.0° | 150.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C14 | C13 | H1 | 179.5° | 179.7° |
| C14 | C15 | C16 | H9 | 179.7° | 180.0° |
| C04 | C05 | C06 | C01 | 0.5° | 0.0° |
| C04 | C05 | C06 | H4 | 180.0° | 180.0° |
| C04 | C05 | C06 | S18 | 179.6° | 179.8° |
| C05 | C04 | N08 | H6 | 124.3° | 147.6° |
| C12 | C17 | C16 | C15 | 0.6° | 0.0° |
| C12 | C17 | C16 | H2 | 180.0° | 180.0° |
| C17 | C12 | C13 | H1 | 179.3° | 179.7° |
| C17 | C12 | N10 | H7 | 151.2° | 33.9° |
| C12 | C17 | C16 | H9 | 179.5° | 180.0° |
| O11 | C09 | N08 | H6 | 177.9° | 175.4° |
| O11 | C09 | N10 | H7 | 179.0° | 174.9° |
| F27 | C25 | C15 | F26 | 119.2° | 119.9° |
| F27 | C25 | C15 | F28 | 119.5° | 120.0° |
| F27 | C25 | C15 | C16 | 167.4° | 150.1° |
| F27 | C25 | F26 | F28 | 119.7° | 120.0° |
| C01 | C06 | C05 | S18 | 179.9° | 179.8° |
| C01 | C06 | S18 | N21 | 10.9° | 90.0° |
| C01 | C06 | S18 | O19 | 107.5° | 156.5° |
| C01 | C06 | S18 | O20 | 133.3° | 23.6° |
| C01 | C06 | C05 | H4 | 179.5° | 180.0° |
| C15 | C25 | F26 | F28 | 122.0° | 120.0° |
| C25 | C15 | C16 | C17 | 179.4° | 180.0° |
| C25 | C15 | C14 | H8 | 0.6° | 0.0° |
| C25 | C15 | C16 | H9 | 0.7° | 0.0° |
| C16 | C15 | C25 | F26 | 73.4° | 90.0° |
| C16 | C15 | C25 | F28 | 47.9° | 30.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | H2 | 179.5° | 179.9° |
| C16 | C15 | C14 | H8 | 179.7° | 180.0° |
| C05 | C06 | S18 | N21 | 169.0° | 90.2° |
| C05 | C06 | S18 | O19 | 72.6° | 23.3° |
| C05 | C06 | S18 | O20 | 46.6° | 156.2° |
| C05 | C06 | C01 | H3 | 179.1° | 179.7° |
| C06 | S18 | N21 | O19 | 120.8° | 113.5° |
| C06 | S18 | N21 | O20 | 123.9° | 113.5° |
| C06 | S18 | O19 | O20 | 123.7° | 122.9° |
| S18 | C06 | C01 | H3 | 0.8° | 0.0° |
| S18 | C06 | C05 | H4 | 0.4° | 0.3° |
| C06 | S18 | N21 | H10 | 180.0° | 150.1° |
| C06 | S18 | N21 | H11 | 60.0° | 30.1° |
| N21 | S18 | O19 | O20 | 118.8° | 123.0° |
| S18 | N21 | H10 | H11 | 120.0° | 179.8° |
| O19 | S18 | N21 | H10 | 59.2° | 36.6° |
| O19 | S18 | N21 | H11 | 60.8° | 143.6° |
| O20 | S18 | N21 | H10 | 56.1° | 96.4° |
| O20 | S18 | N21 | H11 | 176.1° | 83.4° |
| H1 | C13 | C14 | H8 | 0.5° | 0.2° |
| H2 | C17 | C16 | H9 | 0.5° | 0.0° |
