6N4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.45Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.47Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.45Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.45Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | N9 | sing | 1.39Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.43Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.36Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.35Å | Aromatic |
| C8 | S10 | sing | 1.76Å | 1.70Å | |
| S10 | C11 | sing | 1.81Å | 1.91Å | |
| C11 | C12 | sing | 1.53Å | 1.62Å | |
| C12 | O13 | sing | 1.43Å | 1.48Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.9° | 120.5° |
| C1 | C2 | C3 | 121.5° | 120.4° |
| C2 | C1 | H1 | 119.6° | 119.7° |
| C1 | C2 | H2 | 119.3° | 119.8° |
| C1 | C6 | C5 | 116.8° | 119.8° |
| C6 | C1 | H1 | 119.5° | 119.8° |
| C1 | C6 | H6 | 121.6° | 120.1° |
| C2 | C3 | C4 | 115.8° | 119.9° |
| C3 | C2 | H2 | 119.3° | 119.8° |
| C2 | C3 | H3 | 122.1° | 120.1° |
| C3 | C4 | C5 | 123.4° | 120.0° |
| C3 | C4 | N9 | 128.5° | 133.9° |
| C4 | C3 | H3 | 122.1° | 120.0° |
| C5 | C4 | N9 | 108.1° | 106.1° |
| C4 | C5 | C6 | 121.6° | 119.5° |
| C4 | C5 | N7 | 105.2° | 107.2° |
| C4 | N9 | C8 | 109.5° | 107.2° |
| C4 | N9 | H9 | 125.3° | 126.4° |
| C6 | C5 | N7 | 133.2° | 133.3° |
| C5 | C6 | H6 | 121.6° | 120.1° |
| C5 | N7 | C8 | 107.6° | 109.6° |
| N7 | C8 | N9 | 109.7° | 109.9° |
| N7 | C8 | S10 | 126.7° | 125.1° |
| N9 | C8 | S10 | 123.6° | 125.1° |
| C8 | N9 | H9 | 125.3° | 126.4° |
| C8 | S10 | C11 | 107.0° | 100.0° |
| S10 | C11 | C12 | 113.9° | 109.5° |
| S10 | C11 | H111 | 108.3° | 109.5° |
| S10 | C11 | H112 | 108.3° | 109.4° |
| C11 | C12 | O13 | 103.2° | 109.5° |
| C12 | C11 | H111 | 108.3° | 109.5° |
| C12 | C11 | H112 | 108.3° | 109.5° |
| C11 | C12 | H121 | 111.0° | 109.5° |
| C11 | C12 | H122 | 111.0° | 109.5° |
| O13 | C12 | H121 | 111.0° | 109.4° |
| O13 | C12 | H122 | 111.0° | 109.4° |
| C12 | O13 | H13 | 109.5° | 114.1° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.7° | 0.0° |
| C2 | C1 | C6 | C5 | 1.8° | 0.0° |
| C2 | C1 | C6 | H6 | 178.2° | 180.0° |
| C1 | C2 | C3 | H3 | 178.2° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 1.9° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | N7 | 178.5° | 179.9° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.7° | 0.1° |
| C2 | C3 | C4 | N9 | 178.4° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.6° |
| C3 | C4 | C5 | N9 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | N7 | 179.8° | 180.0° |
| C3 | C4 | N9 | C8 | 179.4° | 180.0° |
| C4 | C3 | C2 | H2 | 178.3° | 180.0° |
| C3 | C4 | N9 | H9 | 0.6° | 0.1° |
| C4 | C5 | C6 | N7 | 179.6° | 179.9° |
| C4 | C5 | N7 | C8 | 0.8° | 0.0° |
| C5 | C4 | N9 | C8 | 0.6° | 0.0° |
| C4 | C5 | C6 | H6 | 178.1° | 180.0° |
| C5 | C4 | C3 | H3 | 178.3° | 180.0° |
| C5 | C4 | N9 | H9 | 179.4° | 180.0° |
| N9 | C4 | C5 | C6 | 179.8° | 179.9° |
| N9 | C4 | C5 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | N7 | 1.2° | 0.0° |
| C4 | N9 | C8 | H9 | 180.0° | 179.9° |
| C4 | N9 | C8 | S10 | 180.0° | 180.0° |
| N9 | C4 | C3 | H3 | 1.7° | 0.1° |
| C6 | C5 | N7 | C8 | 179.5° | 179.9° |
| C5 | C6 | C1 | H1 | 178.2° | 179.6° |
| C5 | N7 | C8 | N9 | 1.2° | 0.0° |
| C5 | N7 | C8 | S10 | 180.0° | 180.0° |
| N7 | C5 | C6 | H6 | 1.5° | 0.1° |
| N7 | C8 | N9 | S10 | 178.8° | 180.0° |
| N7 | C8 | S10 | C11 | 56.1° | 0.1° |
| N7 | C8 | N9 | H9 | 178.8° | 180.0° |
| N9 | C8 | S10 | C11 | 125.3° | 180.0° |
| C8 | S10 | C11 | C12 | 136.6° | 180.0° |
| S10 | C8 | N9 | H9 | 0.0° | 0.1° |
| C8 | S10 | C11 | H111 | 102.8° | 60.0° |
| C8 | S10 | C11 | H112 | 15.9° | 60.0° |
| S10 | C11 | C12 | H111 | 120.7° | 120.0° |
| S10 | C11 | C12 | H112 | 120.6° | 120.0° |
| S10 | C11 | C12 | O13 | 75.9° | 180.0° |
| S10 | C11 | H111 | H112 | 118.0° | 119.9° |
| S10 | C11 | C12 | H121 | 165.1° | 60.0° |
| S10 | C11 | C12 | H122 | 43.1° | 60.0° |
| C11 | C12 | O13 | H121 | 119.0° | 120.0° |
| C11 | C12 | O13 | H122 | 119.0° | 120.0° |
| C12 | C11 | H111 | H112 | 118.0° | 120.1° |
| C11 | C12 | H121 | H122 | 122.9° | 120.1° |
| C11 | C12 | O13 | H13 | 180.0° | 179.9° |
| O13 | C12 | C11 | H111 | 44.7° | 60.0° |
| O13 | C12 | C11 | H112 | 163.4° | 60.0° |
| O13 | C12 | H121 | H122 | 122.9° | 119.9° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H1 | C1 | C6 | H6 | 1.8° | 0.4° |
| H2 | C2 | C3 | H3 | 1.7° | 0.1° |
| H111 | C11 | C12 | H121 | 74.3° | 180.0° |
| H111 | C11 | C12 | H122 | 163.7° | 59.9° |
| H112 | C11 | C12 | H121 | 44.4° | 59.9° |
| H112 | C11 | C12 | H122 | 77.6° | 180.0° |
| H121 | C12 | O13 | H13 | 61.0° | 59.9° |
| H122 | C12 | O13 | H13 | 61.0° | 60.0° |
