A1C94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C5 | sing | 1.35Å | 1.33Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.47Å | 1.51Å | |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | N2 | sing | 1.39Å | 1.36Å | |
| C6 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 114.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.2° | 109.4° |
| C1 | C2 | H5 | 108.2° | 109.5° |
| C2 | C3 | C4 | 117.4° | 109.5° |
| C2 | C3 | N1 | 115.2° | 109.5° |
| C3 | C2 | H4 | 108.2° | 109.5° |
| C3 | C2 | H5 | 108.2° | 109.5° |
| C2 | C3 | H6 | 101.6° | 109.4° |
| C4 | C3 | N1 | 115.2° | 109.5° |
| C4 | C3 | H6 | 101.7° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.4° | 109.5° |
| C3 | C4 | H9 | 109.5° | 109.5° |
| C3 | N1 | C5 | 123.0° | 120.0° |
| N1 | C3 | H6 | 102.1° | 109.5° |
| C3 | N1 | H10 | 118.5° | 120.0° |
| N1 | C5 | O1 | 121.1° | 120.0° |
| N1 | C5 | C6 | 118.6° | 120.0° |
| C5 | N1 | H10 | 118.5° | 120.0° |
| O1 | C5 | C6 | 120.4° | 120.0° |
| C5 | C6 | C7 | 121.3° | 120.3° |
| C5 | C6 | C11 | 120.7° | 120.2° |
| C6 | C7 | C8 | 121.5° | 120.0° |
| C7 | C6 | C11 | 118.0° | 119.6° |
| C6 | C7 | H11 | 119.3° | 120.0° |
| C7 | C8 | C9 | 120.4° | 120.3° |
| C8 | C7 | H11 | 119.2° | 120.0° |
| C7 | C8 | H12 | 119.8° | 119.8° |
| C8 | C9 | C10 | 120.0° | 120.4° |
| C9 | C8 | H12 | 119.8° | 119.9° |
| C8 | C9 | H13 | 120.0° | 119.8° |
| C9 | C10 | C11 | 120.6° | 120.1° |
| C9 | C10 | H14 | 119.7° | 119.9° |
| C10 | C9 | H13 | 120.0° | 119.9° |
| C10 | C11 | N2 | 118.0° | 120.2° |
| C10 | C11 | C6 | 119.5° | 119.6° |
| C11 | C10 | H14 | 119.7° | 120.0° |
| N2 | C11 | C6 | 122.5° | 120.2° |
| C11 | N2 | H15 | 109.5° | 120.0° |
| C11 | N2 | H16 | 109.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.4° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H9 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H15 | N2 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.8° | 120.0° |
| C1 | C2 | C3 | H5 | 120.7° | 120.0° |
| C1 | C2 | C3 | C4 | 73.2° | 175.0° |
| C1 | C2 | C3 | N1 | 67.4° | 65.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 117.7° | 119.9° |
| C1 | C2 | C3 | H6 | 176.9° | 55.0° |
| C2 | C3 | C4 | N1 | 140.7° | 120.0° |
| C2 | C3 | C4 | H6 | 109.8° | 119.9° |
| C2 | C3 | N1 | H6 | 109.2° | 120.0° |
| C2 | C3 | N1 | C5 | 100.9° | 155.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 117.7° | 120.1° |
| C2 | C3 | C4 | H7 | 180.0° | 60.0° |
| C2 | C3 | C4 | H8 | 60.0° | 180.0° |
| C2 | C3 | C4 | H9 | 60.0° | 60.1° |
| C2 | C3 | N1 | H10 | 79.2° | 25.0° |
| C4 | C3 | N1 | H6 | 109.3° | 120.0° |
| C4 | C3 | N1 | C5 | 117.6° | 85.0° |
| C4 | C3 | C2 | H4 | 47.5° | 65.1° |
| C4 | C3 | C2 | H5 | 166.0° | 55.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H9 | 120.0° | 120.0° |
| C3 | C4 | H8 | H9 | 120.0° | 119.9° |
| C4 | C3 | N1 | H10 | 62.4° | 95.0° |
| C3 | N1 | C5 | H10 | 180.0° | 180.0° |
| C3 | N1 | C5 | O1 | 5.1° | 0.0° |
| C3 | N1 | C5 | C6 | 175.5° | 180.0° |
| N1 | C3 | C2 | H4 | 171.8° | 55.0° |
| N1 | C3 | C2 | H5 | 53.3° | 175.0° |
| N1 | C3 | C4 | H7 | 39.3° | 180.0° |
| N1 | C3 | C4 | H8 | 80.7° | 60.0° |
| N1 | C3 | C4 | H9 | 159.4° | 60.0° |
| N1 | C5 | O1 | C6 | 179.4° | 180.0° |
| N1 | C5 | C6 | C7 | 4.1° | 5.9° |
| N1 | C5 | C6 | C11 | 177.4° | 174.1° |
| C5 | N1 | C3 | H6 | 8.3° | 35.0° |
| O1 | C5 | C6 | C7 | 175.3° | 174.1° |
| O1 | C5 | C6 | C11 | 3.2° | 5.9° |
| O1 | C5 | N1 | H10 | 174.9° | 180.0° |
| C5 | C6 | C7 | C11 | 178.5° | 180.0° |
| C5 | C6 | C7 | C8 | 180.0° | 180.0° |
| C5 | C6 | C11 | C10 | 179.8° | 180.0° |
| C5 | C6 | C11 | N2 | 1.2° | 0.0° |
| C5 | C6 | C7 | H11 | 0.0° | 0.1° |
| C6 | C5 | N1 | H10 | 4.6° | 0.0° |
| C6 | C7 | C8 | H11 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.9° | 0.4° |
| C7 | C6 | C11 | C10 | 1.3° | 0.0° |
| C7 | C6 | C11 | N2 | 179.8° | 180.0° |
| C6 | C7 | C8 | H12 | 179.1° | 180.0° |
| C7 | C8 | C9 | H12 | 180.0° | 179.6° |
| C7 | C8 | C9 | C10 | 0.2° | 0.6° |
| C8 | C7 | C6 | C11 | 1.5° | 0.1° |
| C7 | C8 | C9 | H13 | 179.8° | 180.0° |
| C8 | C9 | C10 | H13 | 180.0° | 179.4° |
| C8 | C9 | C10 | C11 | 0.0° | 0.6° |
| C8 | C9 | C10 | H14 | 179.9° | 179.7° |
| C9 | C8 | C7 | H11 | 179.1° | 179.7° |
| C9 | C10 | C11 | H14 | 180.0° | 179.7° |
| C9 | C10 | C11 | N2 | 179.6° | 179.7° |
| C9 | C10 | C11 | C6 | 0.6° | 0.3° |
| C10 | C9 | C8 | H12 | 179.8° | 179.7° |
| C10 | C11 | N2 | C6 | 179.0° | 180.0° |
| C11 | C10 | C9 | H13 | 180.0° | 180.0° |
| C10 | C11 | N2 | H15 | 180.0° | 5.5° |
| C10 | C11 | N2 | H16 | 60.0° | 174.5° |
| N2 | C11 | C10 | H14 | 0.4° | 0.0° |
| C11 | N2 | H15 | H16 | 120.0° | 180.0° |
| C6 | C11 | C10 | H14 | 179.4° | 180.0° |
| C11 | C6 | C7 | H11 | 178.6° | 180.0° |
| C6 | C11 | N2 | H15 | 1.0° | 174.5° |
| C6 | C11 | N2 | H16 | 119.0° | 5.5° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.2° | 60.0° |
| H1 | C1 | C2 | H5 | 59.3° | 179.9° |
| H2 | C1 | C2 | H4 | 60.8° | 180.0° |
| H2 | C1 | C2 | H5 | 179.3° | 60.1° |
| H3 | C1 | C2 | H4 | 179.2° | 60.0° |
| H3 | C1 | C2 | H5 | 60.7° | 59.9° |
| H14 | C10 | C9 | H13 | 0.1° | 0.3° |
| H4 | C2 | C3 | H6 | 62.3° | 175.0° |
| H5 | C2 | C3 | H6 | 56.2° | 65.0° |
| H6 | C3 | C4 | H7 | 70.2° | 59.9° |
| H6 | C3 | C4 | H8 | 169.8° | 60.1° |
| H6 | C3 | C4 | H9 | 49.8° | NaN° |
| H6 | C3 | N1 | H10 | 171.7° | 145.0° |
| H7 | C4 | H8 | H9 | 120.0° | 120.1° |
| H11 | C7 | C8 | H12 | 0.9° | 0.1° |
| H12 | C8 | C9 | H13 | 0.2° | 0.3° |
