II4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N2 | sing | 1.40Å | 1.37Å | |
| C2 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.47Å | Aromatic |
| C4 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.35Å | Aromatic |
| C6 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| N7 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
| N7 | C80 | sing | 1.40Å | 1.35Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C80 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C80 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H21N | sing | 0.97Å | 1.00Å | |
| N2 | H22N | sing | 0.97Å | 1.00Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | N2 | 119.9° | 119.8° |
| C3 | C2 | C30 | 119.2° | 120.4° |
| C2 | C3 | C4 | 120.6° | 119.7° |
| C2 | C3 | H3 | 119.7° | 120.2° |
| N2 | C2 | C30 | 120.9° | 119.8° |
| C2 | N2 | H21N | 109.5° | 120.0° |
| C2 | N2 | H22N | 109.4° | 120.0° |
| C2 | C30 | C6 | 122.4° | 120.4° |
| C2 | C30 | H30 | 118.8° | 119.8° |
| C3 | C4 | C5 | 119.9° | 119.6° |
| C3 | C4 | N9 | 133.8° | 133.5° |
| C4 | C3 | H3 | 119.7° | 120.2° |
| C5 | C4 | N9 | 106.3° | 106.9° |
| C4 | C5 | C6 | 118.3° | 120.0° |
| C4 | C5 | N7 | 103.1° | 106.0° |
| C4 | N9 | C8 | 110.7° | 109.8° |
| C6 | C5 | N7 | 138.6° | 133.9° |
| C5 | C6 | C30 | 119.6° | 119.9° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C5 | N7 | C8 | 114.0° | 107.2° |
| C5 | N7 | C80 | 125.7° | 126.4° |
| C6 | C30 | H30 | 118.8° | 119.8° |
| C30 | C6 | H6 | 120.2° | 120.0° |
| C9 | C10 | C11 | 120.7° | 119.9° |
| C9 | C10 | C15 | 119.0° | 120.0° |
| C10 | C9 | H91C | 109.5° | 109.5° |
| C10 | C9 | H92C | 109.4° | 109.5° |
| C10 | C9 | H93C | 109.5° | 109.5° |
| C8 | N7 | C80 | 120.3° | 126.4° |
| N7 | C8 | N9 | 105.9° | 110.1° |
| N7 | C8 | H8 | 127.0° | 124.9° |
| N7 | C80 | C11 | 121.9° | 120.1° |
| N7 | C80 | C13 | 124.2° | 120.1° |
| N9 | C8 | H8 | 127.0° | 125.0° |
| C11 | C10 | C15 | 120.3° | 120.1° |
| C10 | C11 | C80 | 123.9° | 119.9° |
| C10 | C11 | H11 | 118.0° | 120.0° |
| C10 | C15 | C14 | 117.8° | 120.2° |
| C10 | C15 | H15 | 121.1° | 120.0° |
| C11 | C80 | C13 | 113.9° | 119.8° |
| C80 | C11 | H11 | 118.1° | 120.0° |
| C80 | C13 | C14 | 123.3° | 120.0° |
| C80 | C13 | H13 | 118.4° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C14 | C13 | H13 | 118.4° | 120.0° |
| C13 | C14 | H14 | 119.6° | 120.0° |
| C14 | C15 | H15 | 121.1° | 119.9° |
| C15 | C14 | H14 | 119.6° | 119.9° |
| H21N | N2 | H22N | 109.5° | 120.0° |
| H91C | C9 | H92C | 109.5° | 109.4° |
| H91C | C9 | H93C | 109.4° | 109.4° |
| H92C | C9 | H93C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | N2 | C30 | 179.6° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | N9 | 179.8° | 180.0° |
| C3 | C2 | C30 | C6 | 0.6° | 0.5° |
| C3 | C2 | N2 | H21N | 133.6° | 0.0° |
| C3 | C2 | N2 | H22N | 106.3° | 180.0° |
| C3 | C2 | C30 | H30 | 179.4° | 180.0° |
| N2 | C2 | C3 | C4 | 179.7° | 180.0° |
| N2 | C2 | C30 | C6 | 179.8° | 179.8° |
| N2 | C2 | C3 | H3 | 0.3° | 0.1° |
| C2 | N2 | H21N | H22N | 120.0° | 180.0° |
| N2 | C2 | C30 | H30 | 0.2° | 0.3° |
| C30 | C2 | C3 | C4 | 0.1° | 0.3° |
| C2 | C30 | C6 | C5 | 0.5° | 0.5° |
| C2 | C30 | C6 | H30 | 180.0° | 179.5° |
| C30 | C2 | C3 | H3 | 179.9° | 179.7° |
| C30 | C2 | N2 | H21N | 45.9° | 179.7° |
| C30 | C2 | N2 | H22N | 74.1° | 0.3° |
| C2 | C30 | C6 | H6 | 179.5° | 179.7° |
| C3 | C4 | C5 | N9 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | N7 | 179.7° | 180.0° |
| C3 | C4 | N9 | C8 | 179.3° | 180.0° |
| C4 | C5 | C6 | N7 | 179.6° | 179.9° |
| C4 | C5 | C6 | C30 | 0.1° | 0.2° |
| C4 | C5 | N7 | C8 | 0.3° | 0.0° |
| C4 | C5 | N7 | C80 | 179.9° | 180.0° |
| C5 | C4 | N9 | C8 | 0.5° | 0.0° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| N9 | C4 | C5 | C6 | 179.6° | 179.9° |
| N9 | C4 | C5 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | N7 | 0.7° | 0.0° |
| N9 | C4 | C3 | H3 | 0.2° | 0.1° |
| C4 | N9 | C8 | H8 | 179.3° | 179.9° |
| C5 | C6 | C30 | H6 | 180.0° | 179.9° |
| C6 | C5 | N7 | C8 | 180.0° | 179.9° |
| C6 | C5 | N7 | C80 | 0.2° | 0.0° |
| C5 | C6 | C30 | H30 | 179.5° | 179.9° |
| N7 | C5 | C6 | C30 | 179.7° | 179.7° |
| C5 | N7 | C8 | C80 | 179.8° | 180.0° |
| C5 | N7 | C8 | N9 | 0.7° | 0.0° |
| C5 | N7 | C80 | C11 | 179.0° | 130.0° |
| C5 | N7 | C80 | C13 | 0.6° | 50.1° |
| N7 | C5 | C6 | H6 | 0.3° | 0.1° |
| C5 | N7 | C8 | H8 | 179.4° | 180.0° |
| C9 | C10 | C11 | C15 | 179.9° | 179.8° |
| C9 | C10 | C11 | C80 | 179.5° | 180.0° |
| C9 | C10 | C15 | C14 | 179.9° | 180.0° |
| C10 | C9 | H91C | H92C | 120.0° | 120.0° |
| C10 | C9 | H91C | H93C | 120.0° | 120.1° |
| C10 | C9 | H92C | H93C | 120.0° | 120.0° |
| C9 | C10 | C11 | H11 | 0.5° | 0.0° |
| C9 | C10 | C15 | H15 | 0.1° | 0.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| C8 | N7 | C80 | C11 | 0.7° | 50.0° |
| C8 | N7 | C80 | C13 | 179.7° | 130.0° |
| C80 | N7 | C8 | N9 | 179.5° | 180.0° |
| N7 | C80 | C11 | C10 | 179.3° | 180.0° |
| N7 | C80 | C11 | C13 | 179.6° | 179.9° |
| N7 | C80 | C13 | C14 | 179.5° | 179.8° |
| C80 | N7 | C8 | H8 | 0.4° | 0.1° |
| N7 | C80 | C11 | H11 | 0.7° | 0.1° |
| N7 | C80 | C13 | H13 | 0.5° | 0.1° |
| C10 | C11 | C80 | H11 | 180.0° | 180.0° |
| C10 | C11 | C80 | C13 | 1.0° | 0.1° |
| C11 | C10 | C15 | C14 | 0.0° | 0.2° |
| C11 | C10 | C9 | H91C | 54.0° | 90.0° |
| C11 | C10 | C9 | H92C | 174.0° | 150.0° |
| C11 | C10 | C9 | H93C | 66.0° | 30.1° |
| C11 | C10 | C15 | H15 | 180.0° | 179.7° |
| C15 | C10 | C11 | C80 | 0.6° | 0.2° |
| C10 | C15 | C14 | C13 | 0.2° | 0.0° |
| C10 | C15 | C14 | H15 | 180.0° | 179.9° |
| C15 | C10 | C9 | H91C | 125.9° | 90.3° |
| C15 | C10 | C9 | H92C | 5.9° | 29.8° |
| C15 | C10 | C9 | H93C | 114.1° | 149.7° |
| C15 | C10 | C11 | H11 | 179.4° | 179.7° |
| C10 | C15 | C14 | H14 | 179.8° | 179.7° |
| C11 | C80 | C13 | C14 | 0.9° | 0.3° |
| C11 | C80 | C13 | H13 | 179.1° | 180.0° |
| C80 | C13 | C14 | H13 | 180.0° | 179.7° |
| C80 | C13 | C14 | C15 | 0.3° | 0.3° |
| C13 | C80 | C11 | H11 | 179.0° | 180.0° |
| C80 | C13 | C14 | H14 | 179.7° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C15 | C14 | C13 | H13 | 179.7° | 180.0° |
| H30 | C30 | C6 | H6 | 0.5° | 0.2° |
| H91C | C9 | H92C | H93C | 120.0° | 119.9° |
| H15 | C15 | C14 | H14 | 0.2° | 0.3° |
| H13 | C13 | C14 | H14 | 0.3° | 0.3° |
