JZM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.42Å | 1.53Å | Aromatic |
| C1 | N6 | sing | 1.34Å | 1.26Å | Aromatic |
| C1 | C8 | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.51Å | Aromatic |
| C2 | C13 | sing | 1.41Å | 1.50Å | Aromatic |
| C3 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.50Å | |
| N4 | C5 | sing | 1.33Å | 1.41Å | Aromatic |
| C5 | N6 | doub | 1.32Å | 1.48Å | Aromatic |
| C5 | N14 | sing | 1.38Å | 1.29Å | |
| C8 | C9 | doub | 1.37Å | 1.58Å | Aromatic |
| C9 | C12 | sing | 1.39Å | 1.48Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.52Å | Aromatic |
| C13 | S20 | sing | 1.76Å | 1.83Å | |
| S20 | C22 | sing | 1.76Å | 1.85Å | |
| C22 | C23 | doub | 1.39Å | 1.47Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.46Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.43Å | Aromatic |
| C25 | CL25 | sing | 1.74Å | 1.79Å | |
| C25 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.46Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| N14 | HN1A | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 121.3° | 118.7° |
| C2 | C1 | C8 | 125.1° | 119.5° |
| C1 | C2 | C3 | 114.7° | 118.4° |
| C1 | C2 | C13 | 120.7° | 119.6° |
| N6 | C1 | C8 | 113.6° | 121.8° |
| C1 | N6 | C5 | 123.6° | 120.4° |
| C1 | C8 | C9 | 117.1° | 119.9° |
| C1 | C8 | H8 | 121.4° | 120.1° |
| C3 | C2 | C13 | 124.6° | 122.0° |
| C2 | C3 | N4 | 119.7° | 118.4° |
| C2 | C3 | N7 | 120.5° | 120.8° |
| C2 | C13 | C12 | 114.8° | 119.2° |
| C2 | C13 | S20 | 128.4° | 120.4° |
| N4 | C3 | N7 | 119.6° | 120.8° |
| C3 | N4 | C5 | 123.4° | 121.4° |
| C3 | N7 | HN7 | 109.5° | 120.0° |
| C3 | N7 | HN7A | 109.5° | 120.0° |
| N4 | C5 | N6 | 117.1° | 122.7° |
| N4 | C5 | N14 | 122.6° | 118.6° |
| N6 | C5 | N14 | 120.4° | 118.6° |
| C5 | N14 | HN14 | 109.5° | 120.0° |
| C5 | N14 | HN1A | 109.5° | 120.0° |
| C8 | C9 | C12 | 119.4° | 121.1° |
| C9 | C8 | H8 | 121.4° | 120.0° |
| C8 | C9 | H9 | 120.3° | 119.4° |
| C9 | C12 | C13 | 122.8° | 120.7° |
| C12 | C9 | H9 | 120.3° | 119.5° |
| C9 | C12 | H12 | 118.6° | 119.7° |
| C12 | C13 | S20 | 116.8° | 120.4° |
| C13 | C12 | H12 | 118.6° | 119.6° |
| C13 | S20 | C22 | 99.7° | 103.0° |
| S20 | C22 | C23 | 133.1° | 120.0° |
| S20 | C22 | C27 | 121.9° | 120.1° |
| C23 | C22 | C27 | 105.0° | 119.9° |
| C22 | C23 | C24 | 131.5° | 119.9° |
| C22 | C23 | H23 | 114.3° | 120.0° |
| C22 | C27 | C26 | 128.3° | 119.9° |
| C22 | C27 | H27 | 115.9° | 120.1° |
| C23 | C24 | C25 | 117.5° | 120.1° |
| C24 | C23 | H23 | 114.2° | 120.1° |
| C23 | C24 | H24 | 121.3° | 120.0° |
| C24 | C25 | CL25 | 119.3° | 119.9° |
| C24 | C25 | C26 | 118.2° | 120.1° |
| C25 | C24 | H24 | 121.3° | 120.0° |
| CL25 | C25 | C26 | 122.5° | 120.0° |
| C25 | C26 | C27 | 119.5° | 120.1° |
| C25 | C26 | H26 | 120.2° | 119.9° |
| C27 | C26 | H26 | 120.3° | 120.0° |
| C26 | C27 | H27 | 115.8° | 120.0° |
| HN7 | N7 | HN7A | 109.5° | 120.0° |
| HN14 | N14 | HN1A | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | C8 | 178.9° | 179.8° |
| C1 | C2 | C3 | C13 | 178.2° | 180.0° |
| C1 | C2 | C3 | N4 | 3.3° | 0.0° |
| C1 | C2 | C3 | N7 | 178.6° | 180.0° |
| C2 | C1 | N6 | C5 | 3.8° | 0.1° |
| C2 | C1 | C8 | C9 | 1.5° | 0.0° |
| C1 | C2 | C13 | C12 | 0.5° | 0.6° |
| C1 | C2 | C13 | S20 | 178.8° | 180.0° |
| C2 | C1 | C8 | H8 | 178.5° | 180.0° |
| N6 | C1 | C2 | C3 | 0.1° | 0.0° |
| N6 | C1 | C2 | C13 | 178.4° | 180.0° |
| C1 | N6 | C5 | N4 | 4.2° | 0.1° |
| C1 | N6 | C5 | N14 | 176.6° | 180.0° |
| N6 | C1 | C8 | C9 | 177.3° | 179.7° |
| N6 | C1 | C8 | H8 | 2.7° | 0.2° |
| C8 | C1 | C2 | C3 | 178.6° | 179.7° |
| C8 | C1 | C2 | C13 | 0.3° | 0.3° |
| C8 | C1 | N6 | C5 | 175.1° | 179.7° |
| C1 | C8 | C9 | H8 | 180.0° | 180.0° |
| C1 | C8 | C9 | C12 | 1.8° | 0.0° |
| C1 | C8 | C9 | H9 | 178.2° | 180.0° |
| C2 | C3 | N4 | N7 | 175.3° | 180.0° |
| C2 | C3 | N4 | C5 | 3.0° | 0.1° |
| C3 | C2 | C13 | C12 | 177.6° | 179.5° |
| C3 | C2 | C13 | S20 | 0.7° | 0.0° |
| C2 | C3 | N7 | HN7 | 175.3° | 44.2° |
| C2 | C3 | N7 | HN7A | 64.8° | 135.7° |
| C13 | C2 | C3 | N4 | 174.9° | 180.0° |
| C13 | C2 | C3 | N7 | 0.4° | 0.0° |
| C2 | C13 | C12 | C9 | 0.1° | 0.5° |
| C2 | C13 | C12 | S20 | 178.5° | 179.5° |
| C2 | C13 | S20 | C22 | 70.8° | 175.0° |
| C2 | C13 | C12 | H12 | 179.8° | 179.7° |
| C3 | N4 | C5 | N6 | 0.5° | 0.1° |
| C3 | N4 | C5 | N14 | 179.7° | 180.0° |
| N4 | C3 | N7 | HN7 | 0.0° | 135.8° |
| N4 | C3 | N7 | HN7A | 120.0° | 44.3° |
| N7 | C3 | N4 | C5 | 178.3° | 179.9° |
| C3 | N7 | HN7 | HN7A | 120.0° | 179.9° |
| N4 | C5 | N6 | N14 | 179.2° | 179.9° |
| N4 | C5 | N14 | HN14 | 0.0° | 0.1° |
| N4 | C5 | N14 | HN1A | 120.0° | 179.9° |
| N6 | C5 | N14 | HN14 | 179.2° | 180.0° |
| N6 | C5 | N14 | HN1A | 60.9° | 0.0° |
| C5 | N14 | HN14 | HN1A | 120.0° | 180.0° |
| C8 | C9 | C12 | H9 | 180.0° | 180.0° |
| C8 | C9 | C12 | C13 | 1.0° | 0.3° |
| C8 | C9 | C12 | H12 | 179.0° | 180.0° |
| C9 | C12 | C13 | H12 | 180.0° | 179.8° |
| C9 | C12 | C13 | S20 | 178.6° | 180.0° |
| C12 | C9 | C8 | H8 | 178.2° | 180.0° |
| C12 | C13 | S20 | C22 | 110.9° | 5.6° |
| C13 | C12 | C9 | H9 | 179.0° | 179.7° |
| C13 | S20 | C22 | C23 | 19.2° | 87.4° |
| C13 | S20 | C22 | C27 | 162.2° | 92.8° |
| S20 | C13 | C12 | H12 | 1.3° | 0.2° |
| S20 | C22 | C23 | C27 | 178.7° | 179.8° |
| S20 | C22 | C23 | C24 | 178.5° | 180.0° |
| S20 | C22 | C27 | C26 | 178.8° | 179.7° |
| S20 | C22 | C23 | H23 | 1.5° | 0.1° |
| S20 | C22 | C27 | H27 | 1.2° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.5° | 0.1° |
| C23 | C22 | C27 | C26 | 0.1° | 0.5° |
| C22 | C23 | C24 | H24 | 179.5° | 180.0° |
| C23 | C22 | C27 | H27 | 179.9° | 179.8° |
| C27 | C22 | C23 | C24 | 0.3° | 0.2° |
| C22 | C27 | C26 | C25 | 0.2° | 0.6° |
| C22 | C27 | C26 | H27 | 180.0° | 179.7° |
| C27 | C22 | C23 | H23 | 179.7° | 179.7° |
| C22 | C27 | C26 | H26 | 179.8° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | CL25 | 179.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.5° | 0.0° |
| C24 | C25 | CL25 | C26 | 179.6° | 180.0° |
| C24 | C25 | C26 | C27 | 0.4° | 0.3° |
| C25 | C24 | C23 | H23 | 179.5° | 180.0° |
| C24 | C25 | C26 | H26 | 179.6° | 180.0° |
| CL25 | C25 | C26 | C27 | 179.2° | 179.7° |
| CL25 | C25 | C24 | H24 | 0.9° | 0.0° |
| CL25 | C25 | C26 | H26 | 0.8° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C26 | C25 | C24 | H24 | 179.5° | 180.0° |
| C25 | C26 | C27 | H27 | 179.8° | 179.7° |
| H8 | C8 | C9 | H9 | 1.8° | 0.0° |
| H9 | C9 | C12 | H12 | 1.0° | 0.0° |
| H23 | C23 | C24 | H24 | 0.5° | 0.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
