GJN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.48Å | Aromatic |
| C3 | N3 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C1 | sing | 1.47Å | 1.45Å | Aromatic |
| N3 | C2 | sing | 1.37Å | 1.36Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.45Å | Aromatic |
| C1 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C9 | sing | 1.40Å | 1.45Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | N1 | doub | 1.28Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.47Å | |
| C9 | C | doub | 1.40Å | 1.48Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C | N | sing | 1.39Å | 1.37Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 122.8° | 120.5° |
| C5 | C6 | C7 | 122.0° | 120.2° |
| C5 | C6 | H10 | 119.0° | 119.9° |
| C6 | C5 | H11 | 118.6° | 119.7° |
| C5 | C4 | C3 | 119.5° | 120.1° |
| C4 | C5 | H11 | 118.6° | 119.8° |
| C5 | C4 | H12 | 120.2° | 119.9° |
| C6 | C7 | C8 | 115.8° | 119.8° |
| C6 | C7 | H9 | 122.1° | 120.1° |
| C7 | C6 | H10 | 119.0° | 119.9° |
| C4 | C3 | C8 | 116.2° | 119.3° |
| C4 | C3 | N3 | 134.2° | 132.3° |
| C3 | C4 | H12 | 120.2° | 120.0° |
| C7 | C8 | C3 | 123.6° | 120.0° |
| C7 | C8 | C1 | 132.4° | 133.5° |
| C8 | C7 | H9 | 122.1° | 120.1° |
| C8 | C3 | N3 | 109.6° | 108.4° |
| C3 | C8 | C1 | 104.0° | 106.5° |
| C3 | N3 | C2 | 109.3° | 110.2° |
| C3 | N3 | H8 | 125.3° | 124.9° |
| C8 | C1 | C2 | 107.7° | 106.2° |
| C8 | C1 | N2 | 130.3° | 133.9° |
| N3 | C2 | C1 | 109.4° | 108.7° |
| N3 | C2 | C9 | 133.6° | 133.4° |
| C2 | N3 | H8 | 125.4° | 124.9° |
| C2 | C1 | N2 | 121.9° | 119.9° |
| C1 | C2 | C9 | 116.9° | 117.8° |
| C1 | N2 | N1 | 120.7° | 122.2° |
| C2 | C9 | C10 | 121.2° | 121.3° |
| C2 | C9 | C | 117.5° | 117.5° |
| C12 | C11 | C10 | 121.0° | 119.8° |
| C11 | C12 | C13 | 118.2° | 120.1° |
| C12 | C11 | H3 | 119.5° | 120.1° |
| C11 | C12 | H4 | 120.9° | 119.9° |
| C11 | C10 | C9 | 122.9° | 120.1° |
| C11 | C10 | C15 | 120.9° | 119.7° |
| C10 | C11 | H3 | 119.5° | 120.1° |
| N2 | N1 | C | 124.3° | 122.7° |
| C12 | C13 | C14 | 121.4° | 120.3° |
| C12 | C13 | H1 | 119.3° | 119.9° |
| C13 | C12 | H4 | 120.9° | 120.0° |
| C10 | C9 | C | 121.3° | 121.3° |
| C9 | C10 | C15 | 116.2° | 120.2° |
| C9 | C | N1 | 118.5° | 120.0° |
| C9 | C | N | 122.6° | 120.0° |
| C10 | C15 | C14 | 118.6° | 119.9° |
| C10 | C15 | H2 | 120.7° | 120.1° |
| N1 | C | N | 118.9° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.1° |
| C14 | C13 | H1 | 119.3° | 119.9° |
| C13 | C14 | H7 | 120.1° | 120.0° |
| C | N | H5 | 109.5° | 120.0° |
| C | N | H6 | 109.5° | 120.0° |
| C14 | C15 | H2 | 120.7° | 120.1° |
| C15 | C14 | H7 | 120.0° | 119.9° |
| H5 | N | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H11 | 180.0° | 180.0° |
| C5 | C6 | C7 | H10 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 4.5° | 0.1° |
| C5 | C6 | C7 | C8 | 2.1° | 0.0° |
| C5 | C6 | C7 | H9 | 177.9° | 180.0° |
| C6 | C5 | C4 | H12 | 175.5° | 180.0° |
| C4 | C5 | C6 | C7 | 4.4° | 0.0° |
| C5 | C4 | C3 | H12 | 180.0° | 179.9° |
| C5 | C4 | C3 | C8 | 2.4° | 0.1° |
| C5 | C4 | C3 | N3 | 175.5° | 180.0° |
| C4 | C5 | C6 | H10 | 175.6° | 180.0° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.1° | 0.0° |
| C6 | C7 | C8 | C1 | 177.2° | 180.0° |
| C7 | C6 | C5 | H11 | 175.6° | 180.0° |
| C4 | C3 | C8 | C7 | 0.3° | 0.1° |
| C4 | C3 | C8 | N3 | 178.4° | 180.0° |
| C4 | C3 | C8 | C1 | 178.1° | 180.0° |
| C4 | C3 | N3 | C2 | 179.4° | 179.9° |
| C4 | C3 | N3 | H8 | 0.6° | 0.0° |
| C3 | C4 | C5 | H11 | 175.5° | 179.9° |
| C7 | C8 | C3 | C1 | 177.8° | 180.0° |
| C7 | C8 | C3 | N3 | 178.1° | 180.0° |
| C7 | C8 | C1 | C2 | 179.3° | 180.0° |
| C7 | C8 | C1 | N2 | 2.7° | 0.0° |
| C8 | C7 | C6 | H10 | 177.9° | 180.0° |
| C8 | C3 | N3 | C2 | 1.4° | 0.0° |
| C3 | C8 | C1 | C2 | 1.8° | 0.1° |
| C3 | C8 | C1 | N2 | 179.8° | 180.0° |
| C8 | C3 | N3 | H8 | 178.6° | 180.0° |
| C3 | C8 | C7 | H9 | 179.9° | 180.0° |
| C8 | C3 | C4 | H12 | 177.6° | 180.0° |
| N3 | C3 | C8 | C1 | 0.3° | 0.0° |
| C3 | N3 | C2 | H8 | 180.0° | 179.9° |
| C3 | N3 | C2 | C1 | 2.6° | 0.1° |
| C3 | N3 | C2 | C9 | 178.9° | 179.9° |
| N3 | C3 | C4 | H12 | 4.5° | 0.1° |
| C8 | C1 | C2 | N3 | 2.8° | 0.1° |
| C8 | C1 | C2 | N2 | 178.2° | 179.9° |
| C8 | C1 | C2 | C9 | 179.7° | 180.0° |
| C8 | C1 | N2 | N1 | 176.5° | 179.7° |
| C1 | C8 | C7 | H9 | 2.8° | 0.0° |
| N3 | C2 | C1 | C9 | 177.0° | 179.9° |
| N3 | C2 | C1 | N2 | 179.0° | 180.0° |
| N3 | C2 | C9 | C10 | 1.1° | 0.1° |
| N3 | C2 | C9 | C | 179.7° | 179.9° |
| C2 | C1 | N2 | N1 | 1.3° | 0.3° |
| C1 | C2 | C9 | C10 | 177.2° | 180.0° |
| C1 | C2 | C9 | C | 3.7° | 0.1° |
| C1 | C2 | N3 | H8 | 177.4° | 180.0° |
| N2 | C1 | C2 | C9 | 2.0° | 0.1° |
| C1 | N2 | N1 | C | 3.0° | 0.6° |
| C2 | C9 | C10 | C11 | 55.2° | 115.0° |
| C2 | C9 | C10 | C | 179.1° | 180.0° |
| C2 | C9 | C10 | C15 | 123.5° | 65.7° |
| C2 | C9 | C | N1 | 2.3° | 0.3° |
| C2 | C9 | C | N | 177.9° | 179.9° |
| C9 | C2 | N3 | H8 | 1.1° | 0.1° |
| C12 | C11 | C10 | H3 | 180.0° | 179.6° |
| C11 | C12 | C13 | H4 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 179.9° | 180.0° |
| C12 | C11 | C10 | C15 | 1.4° | 0.7° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H1 | 179.8° | 179.8° |
| C10 | C11 | C12 | C13 | 0.7° | 0.4° |
| C11 | C10 | C9 | C15 | 178.6° | 179.3° |
| C11 | C10 | C9 | C | 123.9° | 65.1° |
| C11 | C10 | C15 | C14 | 1.5° | 0.5° |
| C11 | C10 | C15 | H2 | 178.5° | 179.6° |
| C10 | C11 | C12 | H4 | 179.3° | 179.5° |
| N2 | N1 | C | C9 | 1.1° | 0.6° |
| N2 | N1 | C | N | 178.8° | 179.8° |
| C12 | C13 | C14 | H1 | 180.0° | 179.6° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C13 | C12 | C11 | H3 | 179.3° | 179.9° |
| C12 | C13 | C14 | H7 | 179.6° | 179.7° |
| C10 | C9 | C | N1 | 178.6° | 179.7° |
| C10 | C9 | C | N | 1.3° | 0.1° |
| C9 | C10 | C15 | C14 | 179.9° | 179.8° |
| C9 | C10 | C15 | H2 | 0.1° | 0.2° |
| C9 | C10 | C11 | H3 | 0.1° | 0.5° |
| C | C9 | C10 | C15 | 57.4° | 114.3° |
| C9 | C | N1 | N | 179.9° | 179.6° |
| C9 | C | N | H5 | 179.9° | 0.1° |
| C9 | C | N | H6 | 59.9° | 180.0° |
| C10 | C15 | C14 | C13 | 1.0° | 0.0° |
| C10 | C15 | C14 | H2 | 180.0° | 180.0° |
| C15 | C10 | C11 | H3 | 178.6° | 179.8° |
| C10 | C15 | C14 | H7 | 179.0° | 180.0° |
| N1 | C | N | H5 | 0.0° | 179.7° |
| N1 | C | N | H6 | 120.0° | 0.4° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C13 | C14 | C15 | H2 | 179.0° | 180.0° |
| C14 | C13 | C12 | H4 | 179.8° | 180.0° |
| C | N | H5 | H6 | 120.0° | 179.9° |
| C15 | C14 | C13 | H1 | 179.7° | 179.9° |
| H1 | C13 | C12 | H4 | 0.2° | 0.4° |
| H1 | C13 | C14 | H7 | 0.3° | 0.0° |
| H2 | C15 | C14 | H7 | 1.0° | 0.1° |
| H3 | C11 | C12 | H4 | 0.7° | 0.1° |
| H9 | C7 | C6 | H10 | 2.1° | 0.0° |
| H10 | C6 | C5 | H11 | 4.4° | 0.0° |
| H11 | C5 | C4 | H12 | 4.5° | 0.0° |
