EMU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | C6 | doub | 1.36Å | 1.35Å | Aromatic |
| C2 | N3 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.34Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.48Å | Aromatic |
| C5 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | N10 | sing | 1.41Å | 1.50Å | |
| C9 | C10 | sing | 1.50Å | 1.50Å | |
| C9 | N10 | sing | 1.43Å | 1.50Å | |
| C9 | H9C1 | sing | 1.10Å | 1.12Å | |
| C9 | H9C2 | sing | 1.09Å | 1.11Å | |
| N7 | C8 | doub | 1.32Å | 1.39Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N9 | H9 | sing | 1.01Å | 1.02Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 1.01Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.6° | 117.5° |
| N1 | C2 | N3 | 123.2° | 128.8° |
| N1 | C2 | H2 | 118.4° | 115.5° |
| N1 | C6 | C5 | 117.9° | 119.1° |
| N1 | C6 | N10 | 121.7° | 120.2° |
| N3 | C2 | H2 | 118.4° | 115.7° |
| C2 | N3 | C4 | 119.4° | 110.5° |
| N3 | C4 | C5 | 121.6° | 127.3° |
| N3 | C4 | N9 | 127.6° | 127.6° |
| C5 | C4 | N9 | 110.8° | 105.1° |
| C4 | C5 | C6 | 116.3° | 116.9° |
| C4 | C5 | N7 | 108.0° | 110.7° |
| C4 | N9 | C8 | 102.0° | 107.1° |
| C4 | N9 | H9 | 129.0° | 126.5° |
| C6 | C5 | N7 | 135.8° | 132.4° |
| C5 | C6 | N10 | 120.5° | 120.8° |
| C5 | N7 | C8 | 103.6° | 104.9° |
| C6 | N10 | C9 | 110.5° | 123.1° |
| C6 | N10 | H10 | 124.7° | 117.1° |
| C10 | C9 | N10 | 107.9° | 112.0° |
| C10 | C9 | H9C1 | 112.8° | 110.7° |
| C10 | C9 | H9C2 | 112.8° | 111.0° |
| C9 | C10 | C11 | 119.7° | 119.6° |
| C9 | C10 | C15 | 120.3° | 119.7° |
| N10 | C9 | H9C1 | 112.8° | 108.0° |
| N10 | C9 | H9C2 | 112.8° | 107.8° |
| C9 | N10 | H10 | 124.8° | 119.8° |
| H9C1 | C9 | H9C2 | 97.7° | 107.2° |
| N7 | C8 | N9 | 115.6° | 112.2° |
| N7 | C8 | H8 | 122.2° | 126.0° |
| N9 | C8 | H8 | 122.2° | 121.9° |
| C8 | N9 | H9 | 129.0° | 126.4° |
| C11 | C10 | C15 | 120.0° | 120.7° |
| C10 | C11 | C12 | 120.2° | 119.6° |
| C10 | C11 | H11 | 119.9° | 120.9° |
| C10 | C15 | C14 | 119.8° | 119.7° |
| C10 | C15 | H15 | 120.1° | 120.9° |
| C12 | C11 | H11 | 119.9° | 119.5° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C13 | C14 | 119.9° | 119.9° |
| C12 | C13 | H13 | 120.0° | 120.1° |
| C14 | C13 | H13 | 120.1° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | H15 | 120.1° | 119.5° |
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 | 0.1° | 0.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | N10 | 179.8° | 180.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.1° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | N10 | 179.7° | 179.9° |
| N1 | C6 | C5 | N7 | 179.8° | 179.9° |
| N1 | C6 | N10 | C9 | 30.2° | 0.1° |
| N1 | C6 | N10 | H10 | 149.8° | 179.9° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | N9 | 179.8° | 180.0° |
| H2 | C2 | N3 | C4 | 179.9° | 180.0° |
| N3 | C4 | C5 | N9 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.0° | 0.0° |
| N3 | C4 | C5 | N7 | 179.9° | 179.9° |
| N3 | C4 | N9 | C8 | 179.9° | 180.0° |
| N3 | C4 | N9 | H9 | 0.1° | 0.0° |
| C4 | C5 | C6 | N7 | 179.9° | 179.9° |
| C4 | C5 | C6 | N10 | 179.8° | 180.0° |
| C4 | C5 | N7 | C8 | 0.0° | 0.1° |
| C5 | C4 | N9 | C8 | 0.0° | 0.0° |
| C5 | C4 | N9 | H9 | 180.0° | 180.0° |
| N9 | C4 | C5 | C6 | 179.9° | 180.0° |
| N9 | C4 | C5 | N7 | 0.0° | 0.1° |
| C4 | N9 | C8 | N7 | 0.1° | 0.1° |
| C4 | N9 | C8 | H9 | 180.0° | 180.0° |
| C4 | N9 | C8 | H8 | 180.0° | 180.0° |
| C5 | C6 | N10 | C9 | 150.1° | 179.9° |
| C6 | C5 | N7 | C8 | 179.9° | 180.0° |
| C5 | C6 | N10 | H10 | 29.9° | 0.0° |
| N7 | C5 | C6 | N10 | 0.1° | 0.1° |
| C5 | N7 | C8 | N9 | 0.0° | 0.1° |
| C5 | N7 | C8 | H8 | 180.0° | 180.0° |
| C6 | N10 | C9 | C10 | 143.3° | 178.0° |
| C6 | N10 | C9 | H10 | 180.0° | 180.0° |
| C6 | N10 | C9 | H9C1 | 18.0° | 59.9° |
| C6 | N10 | C9 | H9C2 | 91.4° | 55.6° |
| C10 | C9 | N10 | H9C1 | 125.3° | 122.1° |
| C10 | C9 | N10 | H9C2 | 125.3° | 122.4° |
| C10 | C9 | H9C1 | H9C2 | 118.7° | 121.2° |
| C9 | C10 | C11 | C15 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 0.0° | 0.1° |
| C9 | C10 | C15 | C14 | 180.0° | 180.0° |
| C9 | C10 | C15 | H15 | 0.0° | 0.1° |
| C10 | C9 | N10 | H10 | 36.7° | 2.0° |
| N10 | C9 | H9C1 | H9C2 | 118.7° | 115.9° |
| N10 | C9 | C10 | C11 | 18.7° | 90.1° |
| N10 | C9 | C10 | C15 | 161.4° | 89.9° |
| H9C1 | C9 | C10 | C11 | 106.5° | 30.5° |
| H9C1 | C9 | C10 | C15 | 73.3° | 149.5° |
| H9C1 | C9 | N10 | H10 | 161.9° | 120.1° |
| H9C2 | C9 | C10 | C11 | 144.0° | 149.4° |
| H9C2 | C9 | C10 | C15 | 36.2° | 30.6° |
| H9C2 | C9 | N10 | H10 | 88.6° | 124.4° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | H9 | 179.9° | 180.0° |
| H8 | C8 | N9 | H9 | 0.0° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.0° |
| C11 | C10 | C15 | H15 | 179.9° | 179.9° |
| C15 | C10 | C11 | C12 | 0.1° | 0.0° |
| C15 | C10 | C11 | H11 | 179.9° | 179.9° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C10 | C15 | C14 | H15 | 180.0° | 179.9° |
| C10 | C15 | C14 | H14 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| H11 | C11 | C12 | C13 | 179.9° | 179.9° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 179.8° | 179.9° |
| H12 | C12 | C13 | C14 | 179.8° | 180.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 179.9° |
| H13 | C13 | C14 | C15 | 179.8° | 180.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
