JS7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | N7 | sing | 1.39Å | 1.41Å | |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | N18 | sing | 1.48Å | 1.54Å | |
| C6 | O21 | sing | 1.36Å | 1.50Å | |
| N7 | C23 | sing | 1.46Å | 1.40Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C24 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | S14 | sing | 1.76Å | 1.84Å | |
| C12 | C13 | doub | 1.38Å | 1.44Å | Aromatic |
| S14 | O15 | doub | 1.42Å | 1.49Å | |
| S14 | O16 | doub | 1.42Å | 1.58Å | |
| S14 | N17 | sing | 1.66Å | 1.66Å | |
| N18 | O19 | sing | 1.22Å | 1.19Å | |
| N18 | O20 | doub | 1.22Å | 1.35Å | |
| O21 | C22 | sing | 1.43Å | 1.39Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 123.7° | 120.9° |
| N1 | C2 | N3 | 121.4° | 121.9° |
| N1 | C2 | H2 | 119.3° | 119.1° |
| N1 | C6 | C5 | 116.9° | 119.1° |
| N1 | C6 | O21 | 113.4° | 120.4° |
| C2 | N3 | C4 | 120.5° | 120.8° |
| N3 | C2 | H2 | 119.3° | 119.0° |
| N3 | C4 | C5 | 120.7° | 119.0° |
| N3 | C4 | N7 | 117.1° | 120.5° |
| C5 | C4 | N7 | 122.2° | 120.5° |
| C4 | C5 | C6 | 116.8° | 118.3° |
| C4 | C5 | N18 | 117.6° | 120.9° |
| C4 | N7 | C23 | 118.5° | 120.0° |
| C4 | N7 | HN7 | 106.6° | 120.0° |
| C6 | C5 | N18 | 125.6° | 120.9° |
| C5 | C6 | O21 | 129.7° | 120.5° |
| C5 | N18 | O19 | 121.7° | 120.0° |
| C5 | N18 | O20 | 119.9° | 120.0° |
| C6 | O21 | C22 | 122.9° | 117.0° |
| N7 | C23 | C24 | 104.1° | 109.5° |
| C23 | N7 | HN7 | 106.6° | 120.0° |
| N7 | C23 | H23 | 111.3° | 109.5° |
| N7 | C23 | H23A | 111.3° | 109.5° |
| C9 | C8 | C13 | 119.4° | 120.0° |
| C9 | C8 | C24 | 117.0° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C13 | C8 | C24 | 123.6° | 120.0° |
| C8 | C13 | C12 | 118.8° | 120.0° |
| C8 | C13 | H13 | 120.6° | 120.0° |
| C8 | C24 | C23 | 104.2° | 109.5° |
| C8 | C24 | H24 | 111.3° | 109.4° |
| C8 | C24 | H24A | 111.3° | 109.5° |
| C9 | C10 | C11 | 123.5° | 120.0° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | H10 | 118.3° | 120.0° |
| C10 | C11 | C12 | 116.2° | 120.0° |
| C10 | C11 | S14 | 121.2° | 120.0° |
| C11 | C10 | H10 | 118.3° | 120.0° |
| C12 | C11 | S14 | 122.6° | 120.0° |
| C11 | C12 | C13 | 122.1° | 120.0° |
| C11 | C12 | H12 | 118.9° | 120.0° |
| C11 | S14 | O15 | 106.5° | 106.4° |
| C11 | S14 | O16 | 103.6° | 106.4° |
| C11 | S14 | N17 | 103.4° | 107.2° |
| C13 | C12 | H12 | 118.9° | 120.0° |
| C12 | C13 | H13 | 120.6° | 120.0° |
| O15 | S14 | O16 | 117.4° | 123.2° |
| O15 | S14 | N17 | 112.1° | 106.4° |
| O16 | S14 | N17 | 112.2° | 106.4° |
| S14 | N17 | HN17 | 109.5° | 120.0° |
| S14 | N17 | HN1A | 109.5° | 120.0° |
| O19 | N18 | O20 | 118.4° | 120.0° |
| O21 | C22 | H22 | 109.5° | 109.5° |
| O21 | C22 | H22A | 109.5° | 109.4° |
| O21 | C22 | H22B | 109.5° | 109.5° |
| C24 | C23 | H23 | 111.3° | 109.5° |
| C24 | C23 | H23A | 111.3° | 109.5° |
| C23 | C24 | H24 | 111.3° | 109.4° |
| C23 | C24 | H24A | 111.2° | 109.5° |
| HN17 | N17 | HN1A | 109.4° | 120.0° |
| H22 | C22 | H22A | 109.5° | 109.4° |
| H22 | C22 | H22B | 109.5° | 109.4° |
| H22A | C22 | H22B | 109.4° | 109.5° |
| H23 | C23 | H23A | 107.5° | 109.4° |
| H24 | C24 | H24A | 107.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.5° | 0.1° |
| C2 | N1 | C6 | C5 | 0.6° | 0.1° |
| C2 | N1 | C6 | O21 | 179.1° | 180.0° |
| C6 | N1 | C2 | N3 | 0.8° | 0.1° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | O21 | 179.6° | 180.0° |
| N1 | C6 | C5 | N18 | 179.8° | 180.0° |
| N1 | C6 | O21 | C22 | 62.0° | 0.0° |
| C6 | N1 | C2 | H2 | 179.3° | 179.9° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | N7 | 178.9° | 180.0° |
| N3 | C4 | C5 | N7 | 178.7° | 179.9° |
| N3 | C4 | C5 | C6 | 0.0° | 0.0° |
| N3 | C4 | C5 | N18 | 179.6° | 180.0° |
| N3 | C4 | N7 | C23 | 21.0° | 0.0° |
| C4 | N3 | C2 | H2 | 179.5° | 179.9° |
| N3 | C4 | N7 | HN7 | 141.0° | 180.0° |
| C4 | C5 | C6 | N18 | 179.6° | 180.0° |
| C4 | C5 | C6 | O21 | 179.4° | 180.0° |
| C5 | C4 | N7 | C23 | 160.3° | 180.0° |
| C4 | C5 | N18 | O19 | 122.4° | 90.0° |
| C4 | C5 | N18 | O20 | 58.0° | 90.0° |
| C5 | C4 | N7 | HN7 | 40.3° | 0.1° |
| N7 | C4 | C5 | C6 | 178.6° | 179.9° |
| N7 | C4 | C5 | N18 | 1.7° | 0.1° |
| C4 | N7 | C23 | HN7 | 120.0° | 180.0° |
| C4 | N7 | C23 | C24 | 100.9° | 180.0° |
| C4 | N7 | C23 | H23 | 139.1° | 60.0° |
| C4 | N7 | C23 | H23A | 19.1° | 60.0° |
| C6 | C5 | N18 | O19 | 57.2° | 90.0° |
| C6 | C5 | N18 | O20 | 122.4° | 90.0° |
| C5 | C6 | O21 | C22 | 118.4° | 180.0° |
| N18 | C5 | C6 | O21 | 0.2° | 0.0° |
| C5 | N18 | O19 | O20 | 179.6° | 179.9° |
| C6 | O21 | C22 | H22 | 180.0° | 180.0° |
| C6 | O21 | C22 | H22A | 60.0° | 60.0° |
| C6 | O21 | C22 | H22B | 60.0° | 60.1° |
| N7 | C23 | C24 | C8 | 176.0° | 180.0° |
| N7 | C23 | C24 | H23 | 120.0° | 120.0° |
| N7 | C23 | C24 | H23A | 120.0° | 120.0° |
| N7 | C23 | H23 | H23A | 122.2° | 120.0° |
| N7 | C23 | C24 | H24 | 56.0° | 60.0° |
| N7 | C23 | C24 | H24A | 64.0° | 60.0° |
| C9 | C8 | C13 | C24 | 178.7° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.6° | NaN° |
| C9 | C8 | C13 | C12 | 0.9° | 0.1° |
| C9 | C8 | C24 | C23 | 171.9° | 90.0° |
| C8 | C9 | C10 | H10 | 178.4° | 180.0° |
| C9 | C8 | C13 | H13 | 179.1° | 179.9° |
| C9 | C8 | C24 | H24 | 68.1° | 150.1° |
| C9 | C8 | C24 | H24A | 51.9° | 30.0° |
| C13 | C8 | C9 | C10 | 1.7° | 0.0° |
| C8 | C13 | C12 | C11 | 0.1° | 0.1° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C8 | C24 | C23 | 9.3° | 90.2° |
| C13 | C8 | C9 | H9 | 178.3° | 180.0° |
| C8 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C8 | C24 | H24 | 110.7° | 29.7° |
| C13 | C8 | C24 | H24A | 129.3° | 149.7° |
| C24 | C8 | C9 | C10 | 179.5° | 179.7° |
| C24 | C8 | C13 | C12 | 179.6° | 179.7° |
| C8 | C24 | C23 | H24 | 120.0° | 120.0° |
| C8 | C24 | C23 | H24A | 120.0° | 120.0° |
| C24 | C8 | C9 | H9 | 0.5° | 0.2° |
| C24 | C8 | C13 | H13 | 0.4° | 0.3° |
| C8 | C24 | C23 | H23 | 56.0° | 60.0° |
| C8 | C24 | C23 | H23A | 64.0° | 60.0° |
| C8 | C24 | H24 | H24A | 122.1° | 120.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.5° | NaN° |
| C9 | C10 | C11 | S14 | 178.5° | 179.9° |
| C10 | C11 | C12 | S14 | 179.1° | 179.9° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | S14 | O15 | 108.9° | 156.4° |
| C10 | C11 | S14 | O16 | 15.6° | 23.5° |
| C10 | C11 | S14 | N17 | 132.8° | 90.0° |
| C11 | C10 | C9 | H9 | 178.4° | 180.0° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C12 | C11 | S14 | O15 | 72.1° | 23.5° |
| C12 | C11 | S14 | O16 | 163.5° | 156.4° |
| C12 | C11 | S14 | N17 | 46.3° | 90.1° |
| C12 | C11 | C10 | H10 | 179.4° | 180.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| S14 | C11 | C12 | C13 | 179.4° | 179.9° |
| C11 | S14 | O15 | O16 | 115.5° | 122.9° |
| C11 | S14 | O15 | N17 | 112.5° | 114.1° |
| C11 | S14 | O16 | N17 | 110.9° | 114.1° |
| S14 | C11 | C10 | H10 | 1.5° | 0.1° |
| S14 | C11 | C12 | H12 | 0.6° | 0.0° |
| C11 | S14 | N17 | HN17 | 180.0° | 149.9° |
| C11 | S14 | N17 | HN1A | 60.0° | 29.9° |
| O15 | S14 | O16 | N17 | 132.0° | 123.0° |
| O15 | S14 | N17 | HN17 | 65.6° | 36.4° |
| O15 | S14 | N17 | HN1A | 174.4° | 143.5° |
| O16 | S14 | N17 | HN17 | 69.0° | 96.5° |
| O16 | S14 | N17 | HN1A | 51.0° | 83.6° |
| S14 | N17 | HN17 | HN1A | 120.0° | 179.9° |
| O21 | C22 | H22 | H22A | 120.0° | 119.9° |
| O21 | C22 | H22 | H22B | 120.0° | 120.0° |
| O21 | C22 | H22A | H22B | 120.0° | 120.0° |
| C24 | C23 | N7 | HN7 | 19.1° | 0.0° |
| C24 | C23 | H23 | H23A | 122.2° | 120.0° |
| C23 | C24 | H24 | H24A | 122.1° | 120.0° |
| HN7 | N7 | C23 | H23 | 100.9° | 120.0° |
| HN7 | N7 | C23 | H23A | 139.1° | 120.0° |
| H9 | C9 | C10 | H10 | 1.6° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H22 | C22 | H22A | H22B | 120.0° | 120.0° |
| H23 | C23 | C24 | H24 | 64.0° | 60.0° |
| H23 | C23 | C24 | H24A | 176.0° | 180.0° |
| H23A | C23 | C24 | H24 | 176.0° | 180.0° |
| H23A | C23 | C24 | H24A | 56.0° | 60.0° |
