A1ISV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.37Å | 1.40Å | Aromatic |
| C10 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.42Å | 1.48Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | C2 | sing | 1.42Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.43Å | |
| C1 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | C11 | sing | 1.41Å | 1.46Å | Aromatic |
| N1 | C | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | C11 | sing | 1.41Å | 1.44Å | Aromatic |
| C13 | N4 | doub | 1.30Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.39Å | Aromatic |
| C | N | sing | 1.38Å | 1.31Å | |
| C | N5 | doub | 1.32Å | 1.31Å | Aromatic |
| C12 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | N3 | sing | 1.36Å | 1.32Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C6 | 120.4° | 118.2° |
| C10 | C9 | C8 | 121.2° | 119.9° |
| C10 | C9 | H5 | 119.4° | 120.0° |
| C9 | C10 | H6 | 119.8° | 121.0° |
| C10 | C6 | C5 | 125.6° | 121.3° |
| C10 | C6 | C7 | 113.8° | 118.9° |
| C6 | C10 | H6 | 119.8° | 120.9° |
| C6 | C5 | C4 | 118.8° | 120.1° |
| C5 | C6 | C7 | 120.1° | 119.8° |
| C6 | C5 | H3 | 120.6° | 120.0° |
| C5 | C4 | C3 | 121.1° | 121.0° |
| C5 | C4 | H2 | 119.4° | 119.5° |
| C4 | C5 | H3 | 120.6° | 119.9° |
| C9 | C8 | N2 | 121.1° | 121.7° |
| C9 | C8 | H4 | 119.4° | 119.2° |
| C8 | C9 | H5 | 119.4° | 120.0° |
| C6 | C7 | N2 | 125.4° | 120.0° |
| C6 | C7 | C2 | 119.1° | 119.0° |
| C4 | C3 | C2 | 121.1° | 120.7° |
| C4 | C3 | H1 | 119.4° | 119.6° |
| C3 | C4 | H2 | 119.5° | 119.5° |
| C8 | N2 | C7 | 117.7° | 121.3° |
| N2 | C8 | H4 | 119.4° | 119.1° |
| N2 | C7 | C2 | 115.2° | 121.0° |
| C7 | C2 | C3 | 119.4° | 119.3° |
| C7 | C2 | C1 | 123.3° | 120.4° |
| C3 | C2 | C1 | 117.3° | 120.3° |
| C2 | C3 | H1 | 119.4° | 119.6° |
| C2 | C1 | N1 | 111.4° | 120.8° |
| C2 | C1 | C11 | 125.5° | 120.8° |
| N1 | C1 | C11 | 123.1° | 118.4° |
| C1 | N1 | C | 117.1° | 121.1° |
| C1 | C11 | C13 | 140.1° | 134.6° |
| C1 | C11 | C12 | 112.7° | 118.4° |
| N1 | C | N | 119.7° | 118.8° |
| N1 | C | N5 | 125.2° | 122.5° |
| C11 | C13 | N4 | 108.9° | 108.5° |
| C13 | C11 | C12 | 107.2° | 107.0° |
| C11 | C13 | H7 | 125.6° | 125.8° |
| C13 | N4 | N3 | 103.8° | 109.7° |
| N4 | C13 | H7 | 125.5° | 125.7° |
| C11 | C12 | N5 | 122.7° | 118.9° |
| C11 | C12 | N3 | 103.9° | 106.5° |
| N4 | N3 | C12 | 116.2° | 108.3° |
| N4 | N3 | H10 | 121.9° | 125.9° |
| N | C | N5 | 115.0° | 118.7° |
| C | N | H8 | 109.5° | 120.0° |
| C | N | H9 | 109.5° | 120.0° |
| C | N5 | C12 | 119.2° | 120.7° |
| N5 | C12 | N3 | 133.4° | 134.6° |
| C12 | N3 | H10 | 121.9° | 125.9° |
| H8 | N | H9 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C6 | H6 | 180.0° | 179.9° |
| C9 | C10 | C6 | C5 | 176.6° | 180.0° |
| C10 | C9 | C8 | H5 | 180.0° | 179.8° |
| C9 | C10 | C6 | C7 | 4.4° | 0.3° |
| C10 | C9 | C8 | N2 | 1.7° | 0.2° |
| C10 | C9 | C8 | H4 | 178.3° | 180.0° |
| C10 | C6 | C5 | C7 | 171.8° | 179.7° |
| C10 | C6 | C5 | C4 | 178.2° | 180.0° |
| C6 | C10 | C9 | C8 | 1.1° | 0.1° |
| C10 | C6 | C7 | N2 | 5.8° | 0.3° |
| C10 | C6 | C7 | C2 | 179.7° | 179.8° |
| C10 | C6 | C5 | H3 | 1.8° | 0.3° |
| C6 | C10 | C9 | H5 | 178.9° | 179.7° |
| C6 | C5 | C4 | H3 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 1.6° | 0.0° |
| C5 | C6 | C7 | N2 | 178.5° | 180.0° |
| C5 | C6 | C7 | C2 | 7.6° | 0.5° |
| C6 | C5 | C4 | H2 | 178.4° | 180.0° |
| C5 | C6 | C10 | H6 | 3.4° | 0.1° |
| C4 | C5 | C6 | C7 | 6.4° | 0.2° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 2.2° | 0.0° |
| C5 | C4 | C3 | H1 | 177.8° | 180.0° |
| C9 | C8 | N2 | H4 | 180.0° | 179.7° |
| C9 | C8 | N2 | C7 | 0.6° | 0.3° |
| C8 | C9 | C10 | H6 | 178.9° | 180.0° |
| C6 | C7 | N2 | C8 | 3.3° | 0.0° |
| C6 | C7 | N2 | C2 | 174.1° | 179.5° |
| C6 | C7 | C2 | C3 | 3.8° | 0.5° |
| C6 | C7 | C2 | C1 | 173.9° | 179.8° |
| C7 | C6 | C5 | H3 | 173.7° | 180.0° |
| C7 | C6 | C10 | H6 | 175.6° | 179.8° |
| C4 | C3 | C2 | C7 | 1.0° | 0.3° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 178.8° | 180.0° |
| C3 | C4 | C5 | H3 | 178.4° | 179.7° |
| C8 | N2 | C7 | C2 | 177.4° | 179.5° |
| N2 | C8 | C9 | H5 | 178.3° | 180.0° |
| N2 | C7 | C2 | C3 | 178.3° | 180.0° |
| N2 | C7 | C2 | C1 | 0.6° | 0.2° |
| C7 | N2 | C8 | H4 | 179.4° | 180.0° |
| C7 | C2 | C3 | C1 | 177.9° | 179.7° |
| C7 | C2 | C1 | N1 | 134.4° | 47.2° |
| C7 | C2 | C1 | C11 | 48.1° | 132.5° |
| C7 | C2 | C3 | H1 | 179.0° | 179.8° |
| C3 | C2 | C1 | N1 | 43.4° | 132.6° |
| C3 | C2 | C1 | C11 | 134.2° | 47.7° |
| C2 | C3 | C4 | H2 | 177.8° | 180.0° |
| C2 | C1 | N1 | C11 | 177.6° | 179.7° |
| C2 | C1 | N1 | C | 176.7° | 179.7° |
| C2 | C1 | C11 | C13 | 1.9° | 0.3° |
| C2 | C1 | C11 | C12 | 176.2° | 179.7° |
| C1 | C2 | C3 | H1 | 1.2° | 0.0° |
| N1 | C1 | C11 | C13 | 179.2° | 180.0° |
| N1 | C1 | C11 | C12 | 1.0° | 0.0° |
| C1 | N1 | C | N | 176.6° | 180.0° |
| C1 | N1 | C | N5 | 0.3° | 0.0° |
| C11 | C1 | N1 | C | 0.9° | 0.0° |
| C1 | C11 | C13 | C12 | 178.2° | 180.0° |
| C1 | C11 | C13 | N4 | 176.6° | 180.0° |
| C1 | C11 | C12 | N5 | 0.0° | 0.0° |
| C1 | C11 | C12 | N3 | 178.5° | 180.0° |
| C1 | C11 | C13 | H7 | 3.3° | 0.0° |
| N1 | C | N | N5 | 177.2° | 179.9° |
| N1 | C | N5 | C12 | 1.3° | 0.1° |
| N1 | C | N | H8 | 0.0° | 179.9° |
| N1 | C | N | H9 | 120.0° | 0.1° |
| C11 | C13 | N4 | H7 | 180.0° | 180.0° |
| C11 | C13 | N4 | N3 | 2.1° | 0.0° |
| C13 | C11 | C12 | N5 | 178.7° | 180.0° |
| C13 | C11 | C12 | N3 | 0.3° | 0.0° |
| N4 | C13 | C11 | C12 | 1.6° | 0.0° |
| C13 | N4 | N3 | C12 | 2.1° | 0.0° |
| C13 | N4 | N3 | H10 | 177.9° | 179.9° |
| C11 | C12 | N3 | N4 | 1.1° | 0.0° |
| C11 | C12 | N5 | C | 1.1° | 0.0° |
| C11 | C12 | N5 | N3 | 177.9° | 179.9° |
| C12 | C11 | C13 | H7 | 178.4° | 180.0° |
| C11 | C12 | N3 | H10 | 178.9° | 179.9° |
| N4 | N3 | C12 | N5 | 177.1° | 180.0° |
| N4 | N3 | C12 | H10 | 180.0° | 179.9° |
| N3 | N4 | C13 | H7 | 177.9° | 180.0° |
| N | C | N5 | C12 | 175.7° | 180.0° |
| C | N | H8 | H9 | 120.0° | 180.0° |
| C | N5 | C12 | N3 | 179.0° | 180.0° |
| N5 | C | N | H8 | 177.2° | 0.0° |
| N5 | C | N | H9 | 62.8° | 180.0° |
| N5 | C12 | N3 | H10 | 2.9° | 0.0° |
| H1 | C3 | C4 | H2 | 2.2° | 0.0° |
| H2 | C4 | C5 | H3 | 1.6° | 0.3° |
| H4 | C8 | C9 | H5 | 1.7° | 0.3° |
| H5 | C9 | C10 | H6 | 1.1° | 0.2° |
