NBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| O17 | C10 | doub | 1.21Å | 1.20Å | |
| C10 | C11 | sing | 1.48Å | 1.42Å | |
| C10 | N09 | sing | 1.35Å | 1.31Å | |
| C11 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| N08 | N09 | sing | 1.40Å | 1.46Å | |
| N08 | S07 | sing | 1.66Å | 1.79Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| O18 | S07 | doub | 1.42Å | 1.53Å | |
| C12 | I21 | sing | 2.09Å | 2.02Å | |
| S07 | O19 | doub | 1.42Å | 1.52Å | |
| S07 | C06 | sing | 1.76Å | 1.79Å | |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| F20 | C01 | sing | 1.35Å | 1.30Å | |
| C01 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| N08 | H9 | sing | 0.97Å | 1.00Å | |
| N09 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C11 | 123.5° | 119.9° |
| C14 | C15 | C16 | 117.9° | 120.2° |
| C15 | C14 | H2 | 118.3° | 120.0° |
| C14 | C15 | H3 | 121.1° | 119.9° |
| C14 | C11 | C10 | 126.2° | 120.1° |
| C14 | C11 | C13 | 115.6° | 119.7° |
| C11 | C14 | H2 | 118.3° | 120.1° |
| C15 | C16 | C12 | 118.7° | 120.3° |
| C16 | C15 | H3 | 121.1° | 119.9° |
| C15 | C16 | H4 | 120.7° | 119.9° |
| O17 | C10 | C11 | 114.4° | 120.0° |
| O17 | C10 | N09 | 121.5° | 120.0° |
| C11 | C10 | N09 | 119.4° | 120.0° |
| C10 | C11 | C13 | 117.7° | 120.2° |
| C10 | N09 | N08 | 111.1° | 120.0° |
| C10 | N09 | H10 | 124.5° | 120.1° |
| C11 | C13 | C12 | 121.5° | 119.9° |
| C11 | C13 | H1 | 119.3° | 120.0° |
| C16 | C12 | C13 | 122.7° | 120.1° |
| C16 | C12 | I21 | 118.9° | 119.9° |
| C12 | C16 | H4 | 120.7° | 119.9° |
| N09 | N08 | S07 | 127.1° | 120.0° |
| N09 | N08 | H9 | 104.9° | 120.0° |
| N08 | N09 | H10 | 124.5° | 120.0° |
| N08 | S07 | O18 | 107.0° | 106.4° |
| N08 | S07 | O19 | 108.3° | 106.4° |
| N08 | S07 | C06 | 115.9° | 107.2° |
| S07 | N08 | H9 | 104.9° | 120.0° |
| C13 | C12 | I21 | 118.4° | 119.9° |
| C12 | C13 | H1 | 119.2° | 120.1° |
| O18 | S07 | O19 | 108.3° | 123.2° |
| O18 | S07 | C06 | 107.5° | 106.4° |
| O19 | S07 | C06 | 109.6° | 106.4° |
| S07 | C06 | C05 | 120.3° | 120.0° |
| S07 | C06 | C01 | 120.2° | 120.0° |
| C05 | C06 | C01 | 119.5° | 120.0° |
| C06 | C05 | C04 | 120.4° | 120.1° |
| C06 | C05 | H8 | 119.8° | 120.0° |
| C06 | C01 | F20 | 119.0° | 120.0° |
| C06 | C01 | C02 | 120.3° | 119.9° |
| C05 | C04 | C03 | 119.9° | 120.0° |
| C05 | C04 | H7 | 120.0° | 120.0° |
| C04 | C05 | H8 | 119.8° | 119.9° |
| F20 | C01 | C02 | 120.7° | 120.1° |
| C01 | C02 | C03 | 120.3° | 120.0° |
| C01 | C02 | H5 | 119.9° | 120.0° |
| C04 | C03 | C02 | 119.7° | 120.0° |
| C04 | C03 | H6 | 120.2° | 120.0° |
| C03 | C04 | H7 | 120.1° | 120.0° |
| C03 | C02 | H5 | 119.9° | 120.0° |
| C02 | C03 | H6 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C11 | H2 | 180.0° | 179.9° |
| C14 | C15 | C16 | H3 | 180.0° | 180.0° |
| C15 | C14 | C11 | C10 | 177.9° | 180.0° |
| C15 | C14 | C11 | C13 | 5.9° | 0.2° |
| C14 | C15 | C16 | C12 | 1.9° | 0.2° |
| C14 | C15 | C16 | H4 | 178.1° | 180.0° |
| C11 | C14 | C15 | C16 | 4.9° | 0.0° |
| C14 | C11 | C10 | O17 | 34.2° | 179.5° |
| C14 | C11 | C10 | C13 | 171.8° | 179.7° |
| C14 | C11 | C10 | N09 | 169.5° | 0.2° |
| C14 | C11 | C13 | C12 | 4.0° | 0.2° |
| C14 | C11 | C13 | H1 | 176.0° | 179.7° |
| C11 | C14 | C15 | H3 | 175.1° | 180.0° |
| C15 | C16 | C12 | H4 | 180.0° | 179.8° |
| C15 | C16 | C12 | C13 | 0.2° | 0.2° |
| C15 | C16 | C12 | I21 | 179.8° | 179.8° |
| C16 | C15 | C14 | H2 | 175.0° | 179.9° |
| O17 | C10 | C11 | N09 | 156.3° | 179.7° |
| O17 | C10 | C11 | C13 | 137.6° | 0.3° |
| O17 | C10 | N09 | N08 | 25.2° | 0.3° |
| O17 | C10 | N09 | H10 | 154.8° | 179.8° |
| C11 | C10 | N09 | N08 | 179.8° | 180.0° |
| C10 | C11 | C13 | C12 | 176.7° | 180.0° |
| C10 | C11 | C13 | H1 | 3.2° | 0.0° |
| C10 | C11 | C14 | H2 | 2.0° | 0.0° |
| C11 | C10 | N09 | H10 | 0.2° | 0.1° |
| N09 | C10 | C11 | C13 | 18.7° | 180.0° |
| C10 | N09 | N08 | H10 | 180.0° | 179.9° |
| C10 | N09 | N08 | S07 | 124.3° | 124.9° |
| C10 | N09 | N08 | H9 | 113.3° | 55.0° |
| C11 | C13 | C12 | C16 | 1.4° | 0.0° |
| C11 | C13 | C12 | H1 | 180.0° | 179.9° |
| C11 | C13 | C12 | I21 | 178.6° | 180.0° |
| C13 | C11 | C14 | H2 | 174.0° | 179.7° |
| C16 | C12 | C13 | I21 | 180.0° | 180.0° |
| C16 | C12 | C13 | H1 | 178.6° | 180.0° |
| C12 | C16 | C15 | H3 | 178.1° | 179.7° |
| N09 | N08 | S07 | H9 | 122.4° | 179.9° |
| N09 | N08 | S07 | O18 | 175.1° | 53.5° |
| N09 | N08 | S07 | O19 | 58.5° | 173.6° |
| N09 | N08 | S07 | C06 | 65.0° | 60.0° |
| N08 | S07 | O18 | O19 | 116.5° | 122.9° |
| N08 | S07 | O18 | C06 | 125.2° | 114.1° |
| N08 | S07 | O19 | C06 | 127.3° | 114.1° |
| N08 | S07 | C06 | C05 | 123.8° | 115.0° |
| N08 | S07 | C06 | C01 | 58.0° | 65.0° |
| S07 | N08 | N09 | H10 | 55.7° | 55.0° |
| C13 | C12 | C16 | H4 | 179.8° | 180.0° |
| O18 | S07 | O19 | C06 | 117.0° | 123.0° |
| O18 | S07 | C06 | C05 | 4.2° | 131.5° |
| O18 | S07 | C06 | C01 | 177.6° | 48.6° |
| O18 | S07 | N08 | H9 | 62.6° | 126.4° |
| I21 | C12 | C13 | H1 | 1.4° | 0.1° |
| I21 | C12 | C16 | H4 | 0.2° | 0.0° |
| O19 | S07 | C06 | C05 | 113.3° | 1.5° |
| O19 | S07 | C06 | C01 | 64.9° | 178.5° |
| O19 | S07 | N08 | H9 | 179.1° | 6.5° |
| S07 | C06 | C05 | C01 | 178.3° | 179.9° |
| S07 | C06 | C05 | C04 | 179.6° | 180.0° |
| S07 | C06 | C01 | F20 | 1.0° | 0.2° |
| S07 | C06 | C01 | C02 | 179.6° | 180.0° |
| S07 | C06 | C05 | H8 | 0.4° | 0.1° |
| C06 | S07 | N08 | H9 | 57.3° | 120.0° |
| C06 | C05 | C04 | H8 | 180.0° | 180.0° |
| C05 | C06 | C01 | F20 | 179.3° | 179.7° |
| C05 | C06 | C01 | C02 | 1.3° | 0.0° |
| C06 | C05 | C04 | C03 | 0.6° | 0.0° |
| C06 | C05 | C04 | H7 | 179.5° | 179.9° |
| C01 | C06 | C05 | C04 | 1.3° | 0.0° |
| C06 | C01 | F20 | C02 | 179.4° | 179.7° |
| C06 | C01 | C02 | C03 | 0.6° | 0.0° |
| C06 | C01 | C02 | H5 | 179.4° | 180.0° |
| C01 | C06 | C05 | H8 | 178.7° | 180.0° |
| C05 | C04 | C03 | H7 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | H6 | 179.8° | 180.0° |
| F20 | C01 | C02 | C03 | 180.0° | 179.8° |
| F20 | C01 | C02 | H5 | 0.0° | 0.3° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | H5 | 180.0° | 179.9° |
| C01 | C02 | C03 | H6 | 179.9° | 180.0° |
| C04 | C03 | C02 | H6 | 180.0° | 180.0° |
| C04 | C03 | C02 | H5 | 179.9° | 180.0° |
| C03 | C04 | C05 | H8 | 179.4° | 180.0° |
| C02 | C03 | C04 | H7 | 179.8° | 180.0° |
| H2 | C14 | C15 | H3 | 5.0° | 0.0° |
| H3 | C15 | C16 | H4 | 1.9° | 0.0° |
| H5 | C02 | C03 | H6 | 0.1° | 0.0° |
| H6 | C03 | C04 | H7 | 0.2° | 0.0° |
| H7 | C04 | C05 | H8 | 0.5° | 0.0° |
| H9 | N08 | N09 | H10 | 66.7° | 125.1° |
