J43
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N3 | sing | 1.33Å | 1.32Å | Aromatic |
| C2 | S21 | sing | 1.76Å | 1.78Å | |
| N3 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.39Å | Aromatic |
| C4 | N7 | sing | 1.38Å | 1.42Å | |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | C18 | sing | 1.46Å | 1.49Å | |
| C6 | CL20 | sing | 1.74Å | 1.72Å | |
| N7 | C8 | sing | 1.40Å | 1.36Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | S14 | sing | 1.76Å | 1.71Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| S14 | O15 | doub | 1.42Å | 1.50Å | |
| S14 | O16 | doub | 1.42Å | 1.49Å | |
| S14 | N17 | sing | 1.66Å | 1.71Å | |
| C18 | O19 | doub | 1.21Å | 1.23Å | |
| S21 | C22 | sing | 1.81Å | 1.81Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N17 | HN1A | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.4° | 121.1° |
| N1 | C2 | N3 | 120.0° | 122.2° |
| N1 | C2 | S21 | 121.7° | 118.9° |
| N1 | C6 | C5 | 121.3° | 119.0° |
| N1 | C6 | CL20 | 117.9° | 120.5° |
| N3 | C2 | S21 | 118.3° | 118.9° |
| C2 | N3 | C4 | 122.9° | 120.9° |
| C2 | S21 | C22 | 109.7° | 100.0° |
| N3 | C4 | C5 | 119.1° | 118.8° |
| N3 | C4 | N7 | 114.4° | 120.7° |
| C5 | C4 | N7 | 126.2° | 120.6° |
| C4 | C5 | C6 | 116.2° | 118.1° |
| C4 | C5 | C18 | 122.1° | 120.9° |
| C4 | N7 | C8 | 128.9° | 120.0° |
| C4 | N7 | HN7 | 115.6° | 120.0° |
| C6 | C5 | C18 | 121.6° | 121.0° |
| C5 | C6 | CL20 | 120.8° | 120.5° |
| C5 | C18 | O19 | 124.3° | 119.9° |
| C5 | C18 | H18 | 117.8° | 120.0° |
| N7 | C8 | C9 | 124.0° | 120.0° |
| N7 | C8 | C13 | 115.4° | 120.1° |
| C8 | N7 | HN7 | 115.5° | 120.0° |
| C9 | C8 | C13 | 120.6° | 119.9° |
| C8 | C9 | C10 | 119.6° | 119.9° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C8 | C13 | C12 | 120.1° | 119.9° |
| C8 | C13 | H13 | 120.0° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.1° |
| C10 | C9 | H9 | 120.2° | 120.1° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.1° |
| C10 | C11 | S14 | 119.6° | 119.9° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C12 | C11 | S14 | 120.5° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.1° |
| C11 | C12 | H12 | 120.1° | 119.9° |
| C11 | S14 | O15 | 107.4° | 106.4° |
| C11 | S14 | O16 | 104.6° | 106.4° |
| C11 | S14 | N17 | 108.7° | 107.2° |
| C13 | C12 | H12 | 120.1° | 120.0° |
| C12 | C13 | H13 | 120.0° | 120.1° |
| O15 | S14 | O16 | 115.5° | 123.2° |
| O15 | S14 | N17 | 110.7° | 106.4° |
| O16 | S14 | N17 | 109.6° | 106.4° |
| S14 | N17 | HN17 | 109.5° | 120.0° |
| S14 | N17 | HN1A | 109.5° | 120.0° |
| O19 | C18 | H18 | 117.9° | 120.0° |
| S21 | C22 | H22 | 109.5° | 109.4° |
| S21 | C22 | H22A | 109.5° | 109.5° |
| S21 | C22 | H22B | 109.5° | 109.4° |
| HN17 | N17 | HN1A | 109.5° | 120.0° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H22 | C22 | H22B | 109.4° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | S21 | 179.7° | 179.9° |
| N1 | C2 | N3 | C4 | 1.7° | 0.1° |
| C2 | N1 | C6 | C5 | 0.5° | 0.1° |
| C2 | N1 | C6 | CL20 | 179.7° | 180.0° |
| N1 | C2 | S21 | C22 | 160.6° | 0.1° |
| C6 | N1 | C2 | N3 | 0.2° | 0.1° |
| C6 | N1 | C2 | S21 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 2.1° | 0.0° |
| N1 | C6 | C5 | CL20 | 179.8° | 180.0° |
| N1 | C6 | C5 | C18 | 179.8° | 180.0° |
| C2 | N3 | C4 | C5 | 3.4° | 0.1° |
| C2 | N3 | C4 | N7 | 177.0° | 180.0° |
| N3 | C2 | S21 | C22 | 19.7° | 180.0° |
| S21 | C2 | N3 | C4 | 178.5° | 180.0° |
| C2 | S21 | C22 | H22 | 180.0° | 180.0° |
| C2 | S21 | C22 | H22A | 60.0° | 60.0° |
| C2 | S21 | C22 | H22B | 60.0° | 60.1° |
| N3 | C4 | C5 | N7 | 172.8° | 179.9° |
| N3 | C4 | C5 | C6 | 3.4° | 0.1° |
| N3 | C4 | C5 | C18 | 178.5° | 180.0° |
| N3 | C4 | N7 | C8 | 45.9° | 5.7° |
| N3 | C4 | N7 | HN7 | 134.1° | 174.5° |
| C4 | C5 | C6 | C18 | 178.1° | 180.0° |
| C4 | C5 | C6 | CL20 | 178.1° | 180.0° |
| C5 | C4 | N7 | C8 | 141.1° | 174.4° |
| C4 | C5 | C18 | O19 | 10.6° | 180.0° |
| C5 | C4 | N7 | HN7 | 39.0° | 5.5° |
| C4 | C5 | C18 | H18 | 169.4° | 0.0° |
| N7 | C4 | C5 | C6 | 176.2° | 180.0° |
| N7 | C4 | C5 | C18 | 5.7° | 0.1° |
| C4 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C4 | N7 | C8 | C9 | 8.8° | 147.2° |
| C4 | N7 | C8 | C13 | 173.0° | 33.1° |
| C6 | C5 | C18 | O19 | 167.3° | 0.0° |
| C6 | C5 | C18 | H18 | 12.6° | 180.0° |
| C18 | C5 | C6 | CL20 | 0.0° | 0.0° |
| C5 | C18 | O19 | H18 | 180.0° | 180.0° |
| N7 | C8 | C9 | C13 | 178.1° | 179.8° |
| N7 | C8 | C9 | C10 | 177.8° | 180.0° |
| N7 | C8 | C13 | C12 | 178.3° | 179.7° |
| N7 | C8 | C9 | H9 | 2.2° | 0.0° |
| N7 | C8 | C13 | H13 | 1.7° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.5° |
| C9 | C8 | N7 | HN7 | 171.2° | 33.0° |
| C8 | C9 | C10 | H10 | 179.3° | 180.0° |
| C9 | C8 | C13 | H13 | 179.9° | 179.7° |
| C13 | C8 | C9 | C10 | 0.3° | 0.3° |
| C8 | C13 | C12 | C11 | 0.2° | 0.5° |
| C8 | C13 | C12 | H13 | 180.0° | 179.8° |
| C13 | C8 | N7 | HN7 | 6.9° | 146.8° |
| C13 | C8 | C9 | H9 | 179.7° | 179.8° |
| C8 | C13 | C12 | H12 | 179.8° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.6° | 0.1° |
| C9 | C10 | C11 | S14 | 179.8° | 180.0° |
| C10 | C11 | C12 | S14 | 179.2° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.2° |
| C10 | C11 | S14 | O15 | 158.5° | 156.5° |
| C10 | C11 | S14 | O16 | 78.3° | 23.6° |
| C10 | C11 | S14 | N17 | 38.7° | 90.0° |
| C11 | C10 | C9 | H9 | 179.4° | 180.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C12 | C11 | S14 | O15 | 22.3° | 23.5° |
| C12 | C11 | S14 | O16 | 100.9° | 156.5° |
| C12 | C11 | S14 | N17 | 142.1° | 90.0° |
| C12 | C11 | C10 | H10 | 179.4° | 180.0° |
| C11 | C12 | C13 | H13 | 179.8° | 179.7° |
| S14 | C11 | C12 | C13 | 179.4° | 179.8° |
| C11 | S14 | O15 | O16 | 116.2° | 123.0° |
| C11 | S14 | O15 | N17 | 118.5° | 114.1° |
| C11 | S14 | O16 | N17 | 116.4° | 114.1° |
| S14 | C11 | C10 | H10 | 0.2° | 0.0° |
| S14 | C11 | C12 | H12 | 0.6° | 0.1° |
| C11 | S14 | N17 | HN17 | 180.0° | 0.0° |
| C11 | S14 | N17 | HN1A | 60.0° | 180.0° |
| O15 | S14 | O16 | N17 | 125.9° | 122.9° |
| O15 | S14 | N17 | HN17 | 62.3° | 113.5° |
| O15 | S14 | N17 | HN1A | 57.7° | 66.5° |
| O16 | S14 | N17 | HN17 | 66.2° | 113.6° |
| O16 | S14 | N17 | HN1A | 173.7° | 66.4° |
| S14 | N17 | HN17 | HN1A | 120.0° | 180.0° |
| S21 | C22 | H22 | H22A | 120.0° | 120.0° |
| S21 | C22 | H22 | H22B | 120.0° | 119.9° |
| S21 | C22 | H22A | H22B | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 0.6° | 0.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.1° |
| H22 | C22 | H22A | H22B | 120.0° | 120.0° |
