IQ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.51Å | 1.36Å | |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.35Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.77Å | Aromatic |
| C1 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| S | C13 | sing | 1.76Å | 1.84Å | Aromatic |
| C13 | N14 | sing | 1.38Å | 1.31Å | |
| C13 | N12 | doub | 1.29Å | 1.34Å | Aromatic |
| N12 | C11 | sing | 1.35Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.41Å | 1.35Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | N6 | sing | 1.40Å | 1.36Å | |
| N6 | C7 | sing | 1.35Å | 1.38Å | |
| C7 | O8 | doub | 1.21Å | 1.22Å | |
| C7 | C9 | sing | 1.51Å | 1.53Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C4 | H43C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N14 | H142 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 118.7° | 120.0° |
| C4 | C3 | C5 | 122.8° | 120.1° |
| C3 | C4 | H41C | 109.5° | 109.5° |
| C3 | C4 | H42C | 109.5° | 109.4° |
| C3 | C4 | H43C | 109.5° | 109.5° |
| C2 | C3 | C5 | 118.5° | 119.9° |
| C3 | C2 | C1 | 121.0° | 120.3° |
| C3 | C2 | H2 | 119.5° | 119.9° |
| C3 | C5 | C10 | 118.1° | 120.5° |
| C3 | C5 | N6 | 121.4° | 119.8° |
| C2 | C1 | S | 128.2° | 131.1° |
| C2 | C1 | C11 | 121.2° | 120.5° |
| C1 | C2 | H2 | 119.5° | 119.8° |
| S | C1 | C11 | 110.5° | 108.4° |
| C1 | S | C13 | 88.9° | 90.5° |
| C1 | C11 | N12 | 115.7° | 112.9° |
| C1 | C11 | C10 | 118.4° | 118.5° |
| S | C13 | N14 | 126.9° | 124.8° |
| S | C13 | N12 | 110.4° | 110.4° |
| N14 | C13 | N12 | 122.6° | 124.8° |
| C13 | N14 | H141 | 109.5° | 120.1° |
| C13 | N14 | H142 | 109.5° | 120.0° |
| C13 | N12 | C11 | 114.2° | 117.9° |
| N12 | C11 | C10 | 125.9° | 128.6° |
| C11 | C10 | C5 | 122.7° | 120.3° |
| C11 | C10 | H10 | 118.7° | 119.8° |
| C10 | C5 | N6 | 119.9° | 119.7° |
| C5 | C10 | H10 | 118.6° | 119.9° |
| C5 | N6 | C7 | 128.1° | 120.0° |
| C5 | N6 | H6 | 116.0° | 120.0° |
| N6 | C7 | O8 | 124.9° | 120.0° |
| N6 | C7 | C9 | 114.6° | 120.0° |
| C7 | N6 | H6 | 115.9° | 120.0° |
| O8 | C7 | C9 | 120.4° | 120.0° |
| C7 | C9 | H91C | 109.5° | 109.4° |
| C7 | C9 | H92C | 109.5° | 109.4° |
| C7 | C9 | H93C | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H41C | C4 | H43C | 109.5° | 109.5° |
| H42C | C4 | H43C | 109.5° | 109.5° |
| H141 | N14 | H142 | 109.5° | 119.9° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H91C | C9 | H93C | 109.4° | 109.5° |
| H92C | C9 | H93C | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | C5 | 179.3° | 179.8° |
| C4 | C3 | C2 | C1 | 178.4° | 180.0° |
| C4 | C3 | C5 | C10 | 177.6° | 179.7° |
| C4 | C3 | C5 | N6 | 6.3° | 0.0° |
| C3 | C4 | H41C | H42C | 120.0° | 120.0° |
| C3 | C4 | H41C | H43C | 120.0° | 120.0° |
| C3 | C4 | H42C | H43C | 120.0° | 119.9° |
| C4 | C3 | C2 | H2 | 1.6° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | S | 179.6° | 180.0° |
| C3 | C2 | C1 | C11 | 0.5° | 0.0° |
| C2 | C3 | C5 | C10 | 3.1° | 0.5° |
| C2 | C3 | C5 | N6 | 174.4° | 179.8° |
| C2 | C3 | C4 | H41C | 90.3° | 90.0° |
| C2 | C3 | C4 | H42C | 149.7° | 150.0° |
| C2 | C3 | C4 | H43C | 29.6° | 30.1° |
| C5 | C3 | C2 | C1 | 2.3° | 0.2° |
| C3 | C5 | C10 | C11 | 1.3° | 0.6° |
| C3 | C5 | C10 | N6 | 171.4° | 179.7° |
| C3 | C5 | N6 | C7 | 69.3° | 155.3° |
| C5 | C3 | C4 | H41C | 90.4° | 90.2° |
| C5 | C3 | C4 | H42C | 29.6° | 29.7° |
| C5 | C3 | C4 | H43C | 149.6° | 149.7° |
| C5 | C3 | C2 | H2 | 177.7° | 179.7° |
| C3 | C5 | C10 | H10 | 178.7° | 179.7° |
| C3 | C5 | N6 | H6 | 110.7° | 24.7° |
| C2 | C1 | S | C11 | 179.9° | 180.0° |
| C2 | C1 | S | C13 | 178.1° | 180.0° |
| C2 | C1 | C11 | N12 | 179.2° | 180.0° |
| C2 | C1 | C11 | C10 | 2.3° | 0.1° |
| C1 | S | C13 | N14 | 178.4° | 180.0° |
| C1 | S | C13 | N12 | 4.3° | 0.0° |
| S | C1 | C11 | N12 | 0.8° | 0.0° |
| S | C1 | C11 | C10 | 177.7° | 179.9° |
| S | C1 | C2 | H2 | 0.4° | 0.0° |
| C11 | C1 | S | C13 | 1.9° | 0.0° |
| C1 | C11 | N12 | C13 | 4.4° | 0.0° |
| C1 | C11 | N12 | C10 | 178.4° | 179.9° |
| C1 | C11 | C10 | C5 | 1.4° | 0.3° |
| C11 | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C11 | C10 | H10 | 178.6° | 180.0° |
| S | C13 | N14 | N12 | 176.9° | 179.9° |
| S | C13 | N12 | C11 | 5.6° | 0.0° |
| S | C13 | N14 | H141 | 0.0° | 0.0° |
| S | C13 | N14 | H142 | 120.0° | 180.0° |
| N14 | C13 | N12 | C11 | 177.0° | 180.0° |
| C13 | N14 | H141 | H142 | 120.0° | 180.0° |
| C13 | N12 | C11 | C10 | 174.0° | 179.9° |
| N12 | C13 | N14 | H141 | 176.9° | 180.0° |
| N12 | C13 | N14 | H142 | 63.0° | 0.0° |
| N12 | C11 | C10 | C5 | 179.8° | 179.8° |
| N12 | C11 | C10 | H10 | 0.2° | 0.1° |
| C11 | C10 | C5 | H10 | 180.0° | 179.7° |
| C11 | C10 | C5 | N6 | 172.7° | 179.7° |
| C10 | C5 | N6 | C7 | 119.5° | 25.0° |
| C10 | C5 | N6 | H6 | 60.5° | 155.0° |
| C5 | N6 | C7 | H6 | 180.0° | 180.0° |
| C5 | N6 | C7 | O8 | 2.2° | 5.6° |
| C5 | N6 | C7 | C9 | 179.1° | 174.5° |
| N6 | C5 | C10 | H10 | 7.3° | 0.0° |
| N6 | C7 | O8 | C9 | 176.7° | 179.9° |
| N6 | C7 | C9 | H91C | 177.0° | 0.1° |
| N6 | C7 | C9 | H92C | 63.0° | 120.0° |
| N6 | C7 | C9 | H93C | 57.0° | 119.9° |
| O8 | C7 | N6 | H6 | 177.8° | 174.5° |
| O8 | C7 | C9 | H91C | 0.0° | 180.0° |
| O8 | C7 | C9 | H92C | 120.0° | 60.1° |
| O8 | C7 | C9 | H93C | 120.0° | 60.0° |
| C9 | C7 | N6 | H6 | 0.9° | 5.5° |
| C7 | C9 | H91C | H92C | 120.0° | 119.9° |
| C7 | C9 | H91C | H93C | 120.0° | 120.0° |
| C7 | C9 | H92C | H93C | 120.0° | 120.0° |
| H41C | C4 | H42C | H43C | 120.0° | 120.1° |
| H91C | C9 | H92C | H93C | 120.0° | 120.1° |
