JE7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N11 | C8 | sing | 1.38Å | 1.31Å | |
| C8 | N6 | doub | 1.31Å | 1.27Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.31Å | Aromatic |
| N6 | C2 | sing | 1.36Å | 1.34Å | Aromatic |
| N4 | C1 | sing | 1.38Å | 1.36Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C18 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C9 | doub | 1.37Å | 1.41Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | S10 | sing | 1.76Å | 1.76Å | |
| C15 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.75Å | |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | S10 | sing | 1.76Å | 1.78Å | |
| C13 | CL2 | sing | 1.74Å | 1.76Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å | |
| N11 | H7 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C8 | N6 | 123.9° | 125.1° |
| N11 | C8 | N4 | 124.5° | 125.0° |
| C8 | N11 | H6 | 109.5° | 120.0° |
| C8 | N11 | H7 | 109.4° | 120.0° |
| N6 | C8 | N4 | 111.5° | 109.9° |
| C8 | N6 | C2 | 110.0° | 109.4° |
| C8 | N4 | C1 | 106.6° | 107.4° |
| C8 | N4 | H8 | 126.7° | 126.4° |
| N6 | C2 | C1 | 104.8° | 107.3° |
| N6 | C2 | C5 | 132.1° | 133.6° |
| N4 | C1 | C2 | 106.9° | 106.0° |
| N4 | C1 | N3 | 133.4° | 133.6° |
| C1 | N4 | H8 | 126.7° | 126.3° |
| C18 | C17 | C14 | 119.5° | 120.1° |
| C17 | C18 | C15 | 120.4° | 120.1° |
| C18 | C17 | H2 | 120.3° | 120.0° |
| C17 | C18 | H3 | 119.8° | 119.9° |
| C17 | C14 | C12 | 119.5° | 120.0° |
| C17 | C14 | H1 | 120.2° | 120.0° |
| C14 | C17 | H2 | 120.3° | 119.9° |
| C1 | C2 | C5 | 123.1° | 119.1° |
| C2 | C1 | N3 | 119.7° | 120.4° |
| C2 | C5 | C9 | 115.9° | 118.4° |
| C2 | C5 | H4 | 122.1° | 120.8° |
| C1 | N3 | C7 | 119.2° | 121.3° |
| C18 | C15 | C13 | 120.0° | 120.1° |
| C18 | C15 | CL1 | 122.6° | 119.9° |
| C15 | C18 | H3 | 119.8° | 120.0° |
| C14 | C12 | C13 | 120.4° | 119.9° |
| C14 | C12 | S10 | 123.6° | 120.1° |
| C12 | C14 | H1 | 120.2° | 120.0° |
| C5 | C9 | C7 | 119.5° | 119.7° |
| C9 | C5 | H4 | 122.0° | 120.8° |
| C5 | C9 | H5 | 120.2° | 120.2° |
| N3 | C7 | C9 | 122.7° | 121.1° |
| N3 | C7 | S10 | 117.8° | 119.4° |
| C9 | C7 | S10 | 119.4° | 119.5° |
| C7 | C9 | H5 | 120.3° | 120.1° |
| C7 | S10 | C12 | 104.1° | 103.0° |
| C13 | C15 | CL1 | 117.4° | 120.0° |
| C15 | C13 | C12 | 120.0° | 119.9° |
| C15 | C13 | CL2 | 119.1° | 120.0° |
| C13 | C12 | S10 | 115.9° | 120.1° |
| C12 | C13 | CL2 | 120.9° | 120.1° |
| H6 | N11 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C8 | N6 | N4 | 178.9° | 179.9° |
| N11 | C8 | N6 | C2 | 178.3° | 180.0° |
| N11 | C8 | N4 | C1 | 179.7° | 179.9° |
| C8 | N11 | H6 | H7 | 120.0° | 180.0° |
| N11 | C8 | N4 | H8 | 0.2° | 0.1° |
| N6 | C8 | N4 | C1 | 1.3° | 0.2° |
| C8 | N6 | C2 | C1 | 3.0° | 0.1° |
| C8 | N6 | C2 | C5 | 178.0° | 179.9° |
| N6 | C8 | N11 | H6 | 0.0° | 0.0° |
| N6 | C8 | N11 | H7 | 120.0° | 180.0° |
| N6 | C8 | N4 | H8 | 178.7° | 180.0° |
| N4 | C8 | N6 | C2 | 2.8° | 0.1° |
| C8 | N4 | C1 | H8 | 180.0° | 179.8° |
| C8 | N4 | C1 | C2 | 0.6° | 0.2° |
| C8 | N4 | C1 | N3 | 177.7° | 180.0° |
| N4 | C8 | N11 | H6 | 178.8° | 180.0° |
| N4 | C8 | N11 | H7 | 58.8° | 0.0° |
| N6 | C2 | C1 | N4 | 2.1° | 0.2° |
| N6 | C2 | C1 | C5 | 179.1° | 180.0° |
| N6 | C2 | C1 | N3 | 179.7° | 180.0° |
| N6 | C2 | C5 | C9 | 179.5° | 180.0° |
| N6 | C2 | C5 | H4 | 0.5° | 0.0° |
| N4 | C1 | C2 | N3 | 177.6° | 179.8° |
| N4 | C1 | C2 | C5 | 178.8° | 179.8° |
| N4 | C1 | N3 | C7 | 177.4° | 179.8° |
| C18 | C17 | C14 | H2 | 180.0° | 179.1° |
| C17 | C18 | C15 | H3 | 180.0° | 179.2° |
| C18 | C17 | C14 | C12 | 0.3° | 0.6° |
| C17 | C18 | C15 | C13 | 3.6° | 0.6° |
| C17 | C18 | C15 | CL1 | 178.7° | 179.4° |
| C18 | C17 | C14 | H1 | 179.6° | 179.5° |
| C14 | C17 | C18 | C15 | 3.2° | 0.9° |
| C17 | C14 | C12 | H1 | 180.0° | 179.9° |
| C17 | C14 | C12 | C13 | 3.4° | 0.1° |
| C17 | C14 | C12 | S10 | 178.4° | 179.7° |
| C14 | C17 | C18 | H3 | 176.8° | 179.9° |
| C1 | C2 | C5 | C9 | 1.6° | 0.1° |
| C2 | C1 | N3 | C7 | 0.5° | 0.1° |
| C1 | C2 | C5 | H4 | 178.4° | 180.0° |
| C2 | C1 | N4 | H8 | 179.4° | 180.0° |
| C5 | C2 | C1 | N3 | 1.1° | 0.0° |
| C2 | C5 | C9 | H4 | 180.0° | 180.0° |
| C2 | C5 | C9 | C7 | 1.5° | 0.0° |
| C2 | C5 | C9 | H5 | 178.5° | 180.0° |
| C1 | N3 | C7 | C9 | 0.4° | 0.1° |
| C1 | N3 | C7 | S10 | 176.3° | 179.9° |
| N3 | C1 | N4 | H8 | 2.2° | 0.2° |
| C18 | C15 | C13 | CL1 | 177.7° | 180.0° |
| C18 | C15 | C13 | C12 | 0.5° | 0.0° |
| C18 | C15 | C13 | CL2 | 177.4° | 179.9° |
| C15 | C18 | C17 | H2 | 176.8° | 180.0° |
| C14 | C12 | S10 | C7 | 23.9° | 103.9° |
| C14 | C12 | C13 | C15 | 3.0° | 0.3° |
| C14 | C12 | C13 | S10 | 178.3° | 179.8° |
| C14 | C12 | C13 | CL2 | 179.1° | 179.8° |
| C12 | C14 | C17 | H2 | 179.7° | 179.7° |
| C5 | C9 | C7 | N3 | 1.0° | 0.1° |
| C5 | C9 | C7 | H5 | 180.0° | 180.0° |
| C5 | C9 | C7 | S10 | 176.8° | 180.0° |
| N3 | C7 | C9 | S10 | 175.8° | 179.9° |
| N3 | C7 | S10 | C12 | 60.8° | 6.2° |
| N3 | C7 | C9 | H5 | 179.1° | 179.9° |
| C9 | C7 | S10 | C12 | 123.2° | 173.7° |
| C7 | C9 | C5 | H4 | 178.5° | 180.0° |
| C7 | S10 | C12 | C13 | 157.9° | 76.3° |
| S10 | C7 | C9 | H5 | 3.2° | 0.0° |
| C15 | C13 | C12 | CL2 | 177.9° | 179.9° |
| C15 | C13 | C12 | S10 | 178.7° | 180.0° |
| C13 | C15 | C18 | H3 | 176.4° | 179.7° |
| CL1 | C15 | C13 | C12 | 178.3° | 180.0° |
| CL1 | C15 | C13 | CL2 | 0.4° | 0.1° |
| CL1 | C15 | C18 | H3 | 1.3° | 0.3° |
| C13 | C12 | C14 | H1 | 176.6° | 179.9° |
| S10 | C12 | C13 | CL2 | 0.8° | 0.0° |
| S10 | C12 | C14 | H1 | 1.6° | 0.2° |
| H1 | C14 | C17 | H2 | 0.3° | 0.4° |
| H2 | C17 | C18 | H3 | 3.2° | 0.9° |
| H4 | C5 | C9 | H5 | 1.5° | 0.0° |
