N96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C8 | sing | 1.32Å | 1.39Å | Aromatic |
| N7 | C6 | doub | 1.29Å | 1.31Å | Aromatic |
| C9 | C8 | sing | 1.52Å | 1.49Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| N5 | C6 | sing | 1.39Å | 1.38Å | |
| N5 | C3 | sing | 1.35Å | 1.36Å | |
| C8 | C13 | doub | 1.35Å | 1.34Å | Aromatic |
| C6 | S14 | sing | 1.71Å | 1.72Å | Aromatic |
| C3 | O4 | doub | 1.21Å | 1.23Å | |
| C10 | O11 | sing | 1.43Å | 1.44Å | |
| O11 | C12 | sing | 1.44Å | 1.44Å | |
| C13 | S14 | sing | 1.76Å | 1.73Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N7 | C6 | 110.5° | 117.6° |
| N7 | C8 | C9 | 125.5° | 125.3° |
| N7 | C8 | C13 | 113.9° | 113.3° |
| N7 | C6 | N5 | 120.5° | 124.9° |
| N7 | C6 | S14 | 115.7° | 110.1° |
| C8 | C9 | C10 | 110.6° | 108.0° |
| C9 | C8 | C13 | 120.6° | 121.4° |
| C8 | C9 | H20 | 109.2° | 109.7° |
| C8 | C9 | H19 | 109.2° | 109.8° |
| C9 | C10 | O11 | 111.4° | 109.7° |
| C9 | C10 | H21 | 109.0° | 109.1° |
| C9 | C10 | H22 | 109.0° | 109.7° |
| C10 | C9 | H20 | 109.2° | 109.8° |
| C10 | C9 | H19 | 109.2° | 109.8° |
| C1 | C2 | C3 | 113.6° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H17 | 108.4° | 109.5° |
| C1 | C2 | H25 | 108.4° | 109.4° |
| C2 | C3 | N5 | 115.8° | 120.0° |
| C2 | C3 | O4 | 120.9° | 120.0° |
| C3 | C2 | H17 | 108.4° | 109.5° |
| C3 | C2 | H25 | 108.4° | 109.5° |
| C6 | N5 | C3 | 127.4° | 120.0° |
| N5 | C6 | S14 | 123.8° | 125.0° |
| C6 | N5 | H18 | 116.3° | 120.0° |
| N5 | C3 | O4 | 123.4° | 120.0° |
| C3 | N5 | H18 | 116.3° | 120.0° |
| C8 | C13 | S14 | 112.2° | 108.7° |
| C8 | C13 | C12 | 123.7° | 124.2° |
| C6 | S14 | C13 | 87.6° | 90.3° |
| C10 | O11 | C12 | 110.2° | 113.5° |
| O11 | C10 | H21 | 109.0° | 109.4° |
| O11 | C10 | H22 | 109.0° | 109.5° |
| O11 | C12 | C13 | 110.9° | 108.0° |
| O11 | C12 | H23 | 109.1° | 110.5° |
| O11 | C12 | H24 | 109.1° | 109.2° |
| S14 | C13 | C12 | 124.1° | 127.1° |
| C13 | C12 | H23 | 109.1° | 109.7° |
| C13 | C12 | H24 | 109.1° | 109.7° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H1 | 109.5° | 109.4° |
| H16 | C1 | H1 | 109.5° | 109.4° |
| H17 | C2 | H25 | 109.4° | 109.5° |
| H21 | C10 | H22 | 109.5° | 109.4° |
| H23 | C12 | H24 | 109.5° | 109.7° |
| H20 | C9 | H19 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C8 | C9 | C13 | 179.9° | 179.5° |
| N7 | C8 | C9 | C10 | 166.3° | 163.8° |
| C8 | N7 | C6 | N5 | 179.9° | 179.7° |
| C8 | N7 | C6 | S14 | 0.0° | 0.0° |
| N7 | C8 | C13 | S14 | 0.1° | 0.5° |
| N7 | C8 | C13 | C12 | 179.9° | 180.0° |
| N7 | C8 | C9 | H20 | 73.6° | 76.6° |
| N7 | C8 | C9 | H19 | 46.1° | 44.1° |
| C6 | N7 | C8 | C9 | 179.9° | 179.9° |
| N7 | C6 | N5 | S14 | 179.9° | 179.7° |
| N7 | C6 | N5 | C3 | 177.1° | 179.7° |
| C6 | N7 | C8 | C13 | 0.1° | 0.4° |
| N7 | C6 | S14 | C13 | 0.0° | 0.2° |
| N7 | C6 | N5 | H18 | 2.9° | 0.3° |
| C8 | C9 | C10 | H20 | 120.2° | 119.6° |
| C8 | C9 | C10 | H19 | 120.2° | 119.6° |
| C8 | C9 | C10 | O11 | 46.6° | 49.1° |
| C9 | C8 | C13 | S14 | 180.0° | 179.9° |
| C9 | C8 | C13 | C12 | 0.2° | 0.4° |
| C8 | C9 | C10 | H21 | 166.9° | 169.0° |
| C8 | C9 | C10 | H22 | 73.7° | 71.2° |
| C8 | C9 | H20 | H19 | 119.5° | 120.7° |
| C10 | C9 | C8 | C13 | 13.9° | 16.7° |
| C9 | C10 | O11 | H21 | 120.3° | 119.7° |
| C9 | C10 | O11 | H22 | 120.3° | 120.4° |
| C9 | C10 | O11 | C12 | 67.1° | 71.4° |
| C9 | C10 | H21 | H22 | 119.1° | 120.0° |
| C10 | C9 | H20 | H19 | 119.5° | 120.8° |
| C1 | C2 | C3 | H17 | 120.6° | 120.0° |
| C1 | C2 | C3 | H25 | 120.6° | 120.0° |
| C1 | C2 | C3 | N5 | 137.5° | 180.0° |
| C1 | C2 | C3 | O4 | 42.7° | 0.0° |
| C2 | C1 | H15 | H16 | 120.0° | 120.0° |
| C2 | C1 | H15 | H1 | 120.0° | 120.0° |
| C2 | C1 | H16 | H1 | 120.0° | 120.0° |
| C1 | C2 | H17 | H25 | 118.1° | 119.9° |
| C2 | C3 | N5 | C6 | 165.5° | 180.0° |
| C2 | C3 | N5 | O4 | 179.8° | 180.0° |
| C3 | C2 | C1 | H15 | 180.0° | 60.0° |
| C3 | C2 | C1 | H16 | 60.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C3 | C2 | H17 | H25 | 118.1° | 120.0° |
| C2 | C3 | N5 | H18 | 14.5° | 0.0° |
| C6 | N5 | C3 | H18 | 180.0° | 180.0° |
| C6 | N5 | C3 | O4 | 14.7° | 0.0° |
| N5 | C6 | S14 | C13 | 180.0° | 180.0° |
| C3 | N5 | C6 | S14 | 3.0° | 0.0° |
| N5 | C3 | C2 | H17 | 16.8° | 60.0° |
| N5 | C3 | C2 | H25 | 101.9° | 60.0° |
| C8 | C13 | S14 | C6 | 0.1° | 0.4° |
| C8 | C13 | C12 | O11 | 18.1° | 15.4° |
| C8 | C13 | S14 | C12 | 179.8° | 179.5° |
| C8 | C13 | C12 | H23 | 138.3° | 105.1° |
| C8 | C13 | C12 | H24 | 102.1° | 134.3° |
| C13 | C8 | C9 | H20 | 106.3° | 102.9° |
| C13 | C8 | C9 | H19 | 134.0° | 136.3° |
| C6 | S14 | C13 | C12 | 179.9° | 179.9° |
| S14 | C6 | N5 | H18 | 177.0° | 180.0° |
| O4 | C3 | C2 | H17 | 163.4° | 120.0° |
| O4 | C3 | C2 | H25 | 77.9° | 120.0° |
| O4 | C3 | N5 | H18 | 165.3° | 180.0° |
| C10 | O11 | C12 | C13 | 50.4° | 50.7° |
| O11 | C10 | H21 | H22 | 119.1° | 120.0° |
| C10 | O11 | C12 | H23 | 170.6° | 69.3° |
| C10 | O11 | C12 | H24 | 69.8° | 169.9° |
| O11 | C10 | C9 | H20 | 73.6° | 70.4° |
| O11 | C10 | C9 | H19 | 166.7° | 168.8° |
| O11 | C12 | C13 | S14 | 162.1° | 165.1° |
| O11 | C12 | C13 | H23 | 120.2° | 120.5° |
| O11 | C12 | C13 | H24 | 120.2° | 118.9° |
| C12 | O11 | C10 | H21 | 172.6° | 169.0° |
| C12 | O11 | C10 | H22 | 53.2° | 49.1° |
| O11 | C12 | H23 | H24 | 119.3° | 120.5° |
| S14 | C13 | C12 | H23 | 41.9° | 74.3° |
| S14 | C13 | C12 | H24 | 77.7° | 46.2° |
| C13 | C12 | H23 | H24 | 119.4° | 120.6° |
| H15 | C1 | H16 | H1 | 120.0° | 119.9° |
| H15 | C1 | C2 | H17 | 59.3° | 180.0° |
| H15 | C1 | C2 | H25 | 59.4° | 60.0° |
| H16 | C1 | C2 | H17 | 60.6° | 59.9° |
| H16 | C1 | C2 | H25 | 179.4° | 60.0° |
| H1 | C1 | C2 | H17 | 179.4° | 60.0° |
| H1 | C1 | C2 | H25 | 60.6° | 180.0° |
| H21 | C10 | C9 | H20 | 46.7° | 49.4° |
| H21 | C10 | C9 | H19 | 73.0° | 71.4° |
| H22 | C10 | C9 | H20 | 166.1° | 169.3° |
| H22 | C10 | C9 | H19 | 46.4° | 48.5° |
