A1EFB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | N2 | sing | 1.47Å | 1.47Å | |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C6 | sing | 1.40Å | 1.38Å | |
| C6 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N3 | sing | 1.40Å | 1.38Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 110.8° | 111.0° |
| C1 | N1 | C5 | 111.0° | 111.0° |
| N1 | C1 | H10 | 109.5° | 109.4° |
| N1 | C1 | H11 | 109.5° | 109.4° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| C2 | N1 | C5 | 110.9° | 110.9° |
| N1 | C2 | C3 | 113.0° | 109.4° |
| N1 | C2 | H14 | 108.6° | 109.5° |
| N1 | C2 | H15 | 108.6° | 109.5° |
| N1 | C5 | C4 | 109.8° | 109.4° |
| N1 | C5 | H6 | 109.4° | 109.4° |
| N1 | C5 | H7 | 109.4° | 109.5° |
| C2 | C3 | N2 | 112.0° | 109.4° |
| C3 | C2 | H14 | 108.6° | 109.5° |
| C3 | C2 | H15 | 108.6° | 109.5° |
| C2 | C3 | H16 | 108.9° | 109.4° |
| C2 | C3 | H17 | 108.8° | 109.5° |
| C5 | C4 | N2 | 110.8° | 109.4° |
| C5 | C4 | H4 | 109.1° | 109.5° |
| C5 | C4 | H5 | 109.1° | 109.5° |
| C4 | C5 | H6 | 109.4° | 109.5° |
| C4 | C5 | H7 | 109.4° | 109.5° |
| C3 | N2 | C4 | 113.8° | 110.9° |
| C3 | N2 | C6 | 123.8° | 111.0° |
| N2 | C3 | H16 | 108.8° | 109.5° |
| N2 | C3 | H17 | 108.9° | 109.5° |
| C4 | N2 | C6 | 122.3° | 111.0° |
| N2 | C4 | H4 | 109.2° | 109.5° |
| N2 | C4 | H5 | 109.1° | 109.5° |
| N2 | C6 | C11 | 121.4° | 120.1° |
| N2 | C6 | C7 | 118.9° | 120.0° |
| C11 | C6 | C7 | 119.6° | 119.9° |
| C6 | C11 | C10 | 119.6° | 119.9° |
| C6 | C11 | H13 | 120.2° | 120.1° |
| C6 | C7 | C8 | 120.2° | 120.1° |
| C6 | C7 | H8 | 119.9° | 120.0° |
| C11 | C10 | N3 | 120.1° | 120.0° |
| C11 | C10 | C9 | 119.9° | 119.9° |
| C10 | C11 | H13 | 120.2° | 120.1° |
| C7 | C8 | C9 | 120.3° | 120.1° |
| C8 | C7 | H8 | 119.9° | 119.9° |
| C7 | C8 | H9 | 119.8° | 120.0° |
| N3 | C10 | C9 | 120.0° | 120.0° |
| C10 | N3 | H2 | 109.5° | 120.0° |
| C10 | N3 | H3 | 109.5° | 120.0° |
| C10 | C9 | C8 | 120.3° | 120.1° |
| C10 | C9 | H18 | 119.9° | 120.0° |
| C9 | C8 | H9 | 119.9° | 119.9° |
| C8 | C9 | H18 | 119.8° | 120.0° |
| H2 | N3 | H3 | 109.5° | 120.0° |
| H4 | C4 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H16 | C3 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C5 | 123.7° | 123.9° |
| C1 | N1 | C2 | C3 | 135.6° | 64.6° |
| C1 | N1 | C5 | C4 | 174.2° | 64.6° |
| C1 | N1 | C5 | H6 | 54.2° | 175.5° |
| C1 | N1 | C5 | H7 | 65.7° | 55.4° |
| N1 | C1 | H10 | H11 | 120.0° | 119.9° |
| N1 | C1 | H10 | H12 | 120.0° | 120.0° |
| N1 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | N1 | C2 | H14 | 15.1° | 55.4° |
| C1 | N1 | C2 | H15 | 103.8° | 175.4° |
| N1 | C2 | C3 | H14 | 120.5° | 120.0° |
| N1 | C2 | C3 | H15 | 120.5° | 120.0° |
| C2 | N1 | C5 | C4 | 62.2° | 59.3° |
| N1 | C2 | C3 | N2 | 44.1° | 58.4° |
| C2 | N1 | C5 | H6 | 177.8° | 60.7° |
| C2 | N1 | C5 | H7 | 57.9° | 179.3° |
| C2 | N1 | C1 | H10 | 180.0° | 60.0° |
| C2 | N1 | C1 | H11 | 60.0° | 180.0° |
| C2 | N1 | C1 | H12 | 60.0° | 60.0° |
| N1 | C2 | H14 | H15 | 118.3° | 120.1° |
| N1 | C2 | C3 | H16 | 76.3° | 61.5° |
| N1 | C2 | C3 | H17 | 164.4° | 178.4° |
| C5 | N1 | C2 | C3 | 12.0° | 59.3° |
| N1 | C5 | C4 | H6 | 120.0° | 119.9° |
| N1 | C5 | C4 | H7 | 120.0° | 120.0° |
| N1 | C5 | C4 | N2 | 55.1° | 58.4° |
| N1 | C5 | C4 | H4 | 65.1° | 178.4° |
| N1 | C5 | C4 | H5 | 175.3° | 61.6° |
| N1 | C5 | H6 | H7 | 119.9° | 120.0° |
| C5 | N1 | C1 | H10 | 56.3° | 63.8° |
| C5 | N1 | C1 | H11 | 176.4° | 56.2° |
| C5 | N1 | C1 | H12 | 63.6° | 176.2° |
| C5 | N1 | C2 | H14 | 108.6° | 179.3° |
| C5 | N1 | C2 | H15 | 132.5° | 60.7° |
| C2 | C3 | N2 | H16 | 120.4° | 119.9° |
| C2 | C3 | N2 | H17 | 120.4° | 120.0° |
| C2 | C3 | N2 | C4 | 51.1° | 59.3° |
| C2 | C3 | N2 | C6 | 132.2° | 176.8° |
| C3 | C2 | H14 | H15 | 118.4° | 120.0° |
| C2 | C3 | H16 | H17 | 118.9° | 120.1° |
| C5 | C4 | N2 | C3 | 2.0° | 59.3° |
| C5 | C4 | N2 | H4 | 120.2° | 120.0° |
| C5 | C4 | N2 | H5 | 120.2° | 120.0° |
| C5 | C4 | N2 | C6 | 178.7° | 176.8° |
| C5 | C4 | H4 | H5 | 119.4° | 120.0° |
| C4 | C5 | H6 | H7 | 119.9° | 120.1° |
| C3 | N2 | C4 | C6 | 176.8° | 123.9° |
| C3 | N2 | C6 | C11 | 9.3° | 56.1° |
| C3 | N2 | C6 | C7 | 170.1° | 123.6° |
| C3 | N2 | C4 | H4 | 122.2° | 179.3° |
| C3 | N2 | C4 | H5 | 118.2° | 60.7° |
| N2 | C3 | C2 | H14 | 164.6° | 178.4° |
| N2 | C3 | C2 | H15 | 76.5° | 61.6° |
| N2 | C3 | H16 | H17 | 118.9° | 120.1° |
| C4 | N2 | C6 | C11 | 174.2° | 180.0° |
| C4 | N2 | C6 | C7 | 6.4° | 0.3° |
| N2 | C4 | H4 | H5 | 119.4° | 120.1° |
| N2 | C4 | C5 | H6 | 175.2° | 61.5° |
| N2 | C4 | C5 | H7 | 64.9° | 178.4° |
| C4 | N2 | C3 | H16 | 69.3° | 60.6° |
| C4 | N2 | C3 | H17 | 171.5° | 179.3° |
| N2 | C6 | C11 | C7 | 179.4° | 179.7° |
| N2 | C6 | C11 | C10 | 179.5° | 179.7° |
| N2 | C6 | C7 | C8 | 179.5° | 179.7° |
| C6 | N2 | C4 | H4 | 61.1° | 56.8° |
| C6 | N2 | C4 | H5 | 58.5° | 63.2° |
| N2 | C6 | C7 | H8 | 0.5° | 0.3° |
| N2 | C6 | C11 | H13 | 0.5° | 0.3° |
| C6 | N2 | C3 | H16 | 107.5° | 63.3° |
| C6 | N2 | C3 | H17 | 11.8° | 56.8° |
| C6 | C11 | C10 | H13 | 180.0° | 179.9° |
| C11 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C11 | C10 | N3 | 179.8° | 180.0° |
| C6 | C11 | C10 | C9 | 0.2° | 0.1° |
| C11 | C6 | C7 | H8 | 179.9° | 180.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H9 | 179.9° | 180.0° |
| C7 | C6 | C11 | H13 | 179.9° | 180.0° |
| C11 | C10 | N3 | C9 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.2° | 0.1° |
| C11 | C10 | N3 | H2 | 180.0° | 179.9° |
| C11 | C10 | N3 | H3 | 60.0° | 0.0° |
| C11 | C10 | C9 | H18 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | H18 | 179.8° | 180.0° |
| N3 | C10 | C9 | C8 | 179.8° | 180.0° |
| C10 | N3 | H2 | H3 | 120.0° | 179.9° |
| N3 | C10 | C11 | H13 | 0.2° | 0.1° |
| N3 | C10 | C9 | H18 | 0.2° | 0.0° |
| C10 | C9 | C8 | H18 | 180.0° | 179.9° |
| C9 | C10 | N3 | H2 | 0.0° | 0.0° |
| C9 | C10 | N3 | H3 | 120.0° | 180.0° |
| C10 | C9 | C8 | H9 | 179.8° | 180.0° |
| C9 | C10 | C11 | H13 | 179.8° | 180.0° |
| C9 | C8 | C7 | H8 | 179.9° | 180.0° |
| H4 | C4 | C5 | H6 | 54.9° | 58.4° |
| H4 | C4 | C5 | H7 | 174.9° | 61.6° |
| H5 | C4 | C5 | H6 | 64.6° | 178.5° |
| H5 | C4 | C5 | H7 | 55.3° | 58.4° |
| H8 | C7 | C8 | H9 | 0.1° | 0.0° |
| H9 | C8 | C9 | H18 | 0.2° | 0.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.1° |
| H14 | C2 | C3 | H16 | 44.2° | 58.5° |
| H14 | C2 | C3 | H17 | 75.0° | 61.6° |
| H15 | C2 | C3 | H16 | 163.2° | 178.5° |
| H15 | C2 | C3 | H17 | 43.9° | 58.4° |
