3WC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.36Å | 1.40Å | Aromatic |
| C4 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.42Å | |
| C5 | C2 | doub | 1.41Å | 1.39Å | Aromatic |
| C8 | C10 | sing | 1.53Å | 1.48Å | |
| C8 | N10 | sing | 1.47Å | 1.51Å | |
| C10 | N12 | sing | 1.47Å | 1.47Å | |
| N12 | C13 | sing | 1.47Å | 1.50Å | |
| C13 | C15 | sing | 1.53Å | 1.48Å | |
| C15 | N10 | sing | 1.47Å | 1.47Å | |
| C11 | N10 | sing | 1.39Å | 1.37Å | |
| C11 | N11 | sing | 1.32Å | 1.35Å | Aromatic |
| C20 | C28 | doub | 1.36Å | 1.40Å | Aromatic |
| C20 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.41Å | 1.40Å | Aromatic |
| C22 | N11 | doub | 1.34Å | 1.34Å | Aromatic |
| C22 | C2 | sing | 1.42Å | 1.39Å | Aromatic |
| C24 | C26 | doub | 1.36Å | 1.39Å | Aromatic |
| C26 | C28 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C6 | H63C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| N12 | H12 | sing | 1.01Å | 1.00Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C11 | 120.2° | 119.9° |
| C4 | C5 | C6 | 119.2° | 120.9° |
| C4 | C5 | C2 | 119.2° | 118.3° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C11 | N10 | 123.3° | 119.2° |
| C4 | C11 | N11 | 118.0° | 121.6° |
| C11 | C4 | H4 | 119.9° | 120.1° |
| C6 | C5 | C2 | 121.6° | 120.9° |
| C5 | C6 | H61C | 109.5° | 109.5° |
| C5 | C6 | H62C | 109.5° | 109.4° |
| C5 | C6 | H63C | 109.4° | 109.5° |
| C5 | C2 | C20 | 120.8° | 121.3° |
| C5 | C2 | C22 | 119.1° | 119.1° |
| C10 | C8 | N10 | 110.0° | 109.4° |
| C8 | C10 | N12 | 112.2° | 109.4° |
| C10 | C8 | H81C | 109.3° | 109.5° |
| C10 | C8 | H82C | 109.3° | 109.5° |
| C8 | C10 | H101 | 108.8° | 109.5° |
| C8 | C10 | H102 | 108.8° | 109.5° |
| C8 | N10 | C15 | 117.9° | 110.9° |
| C8 | N10 | C11 | 120.2° | 111.0° |
| N10 | C8 | H81C | 109.3° | 109.4° |
| N10 | C8 | H82C | 109.3° | 109.5° |
| C10 | N12 | C13 | 111.8° | 110.9° |
| N12 | C10 | H101 | 108.8° | 109.5° |
| N12 | C10 | H102 | 108.8° | 109.5° |
| C10 | N12 | H12 | 108.9° | 111.0° |
| N12 | C13 | C15 | 104.3° | 109.4° |
| C13 | N12 | H12 | 108.9° | 111.0° |
| N12 | C13 | H131 | 110.7° | 109.5° |
| N12 | C13 | H132 | 110.7° | 109.5° |
| C13 | C15 | N10 | 109.7° | 109.4° |
| C15 | C13 | H131 | 110.7° | 109.5° |
| C15 | C13 | H132 | 110.8° | 109.5° |
| C13 | C15 | H151 | 109.4° | 109.5° |
| C13 | C15 | H152 | 109.4° | 109.5° |
| C15 | N10 | C11 | 121.6° | 111.0° |
| N10 | C15 | H151 | 109.4° | 109.5° |
| N10 | C15 | H152 | 109.4° | 109.5° |
| N10 | C11 | N11 | 118.7° | 119.2° |
| C11 | N11 | C22 | 123.8° | 121.2° |
| C28 | C20 | C2 | 118.0° | 119.7° |
| C20 | C28 | C26 | 122.3° | 120.8° |
| C28 | C20 | H20 | 121.0° | 120.2° |
| C20 | C28 | H28 | 118.8° | 119.6° |
| C20 | C2 | C22 | 120.2° | 119.6° |
| C2 | C20 | H20 | 121.0° | 120.2° |
| C24 | C22 | N11 | 118.3° | 121.0° |
| C24 | C22 | C2 | 121.9° | 119.1° |
| C22 | C24 | C26 | 118.9° | 119.7° |
| C22 | C24 | H24 | 120.5° | 120.2° |
| N11 | C22 | C2 | 119.8° | 119.9° |
| C24 | C26 | C28 | 118.7° | 121.1° |
| C26 | C24 | H24 | 120.5° | 120.1° |
| C24 | C26 | H26 | 120.6° | 119.5° |
| C26 | C28 | H28 | 118.9° | 119.6° |
| C28 | C26 | H26 | 120.7° | 119.5° |
| H61C | C6 | H62C | 109.4° | 109.4° |
| H61C | C6 | H63C | 109.5° | 109.5° |
| H62C | C6 | H63C | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C11 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | C2 | 179.7° | 180.0° |
| C5 | C4 | C11 | N10 | 179.2° | 180.0° |
| C5 | C4 | C11 | N11 | 1.3° | 0.0° |
| C4 | C5 | C2 | C20 | 179.9° | 180.0° |
| C4 | C5 | C2 | C22 | 1.1° | 0.0° |
| C4 | C5 | C6 | H61C | 90.1° | 90.0° |
| C4 | C5 | C6 | H62C | 149.9° | 150.0° |
| C4 | C5 | C6 | H63C | 29.9° | 30.0° |
| C11 | C4 | C5 | C6 | 179.6° | 180.0° |
| C11 | C4 | C5 | C2 | 0.1° | 0.0° |
| C4 | C11 | N10 | C8 | 169.9° | 180.0° |
| C4 | C11 | N10 | C15 | 4.0° | 56.2° |
| C4 | C11 | N10 | N11 | 177.9° | 180.0° |
| C4 | C11 | N11 | C22 | 1.9° | 0.0° |
| C6 | C5 | C2 | C20 | 0.2° | 0.0° |
| C6 | C5 | C2 | C22 | 178.6° | 180.0° |
| C6 | C5 | C4 | H4 | 0.4° | 0.2° |
| C5 | C6 | H61C | H62C | 120.0° | 119.9° |
| C5 | C6 | H61C | H63C | 120.0° | 120.0° |
| C5 | C6 | H62C | H63C | 120.0° | 120.0° |
| C5 | C2 | C20 | C28 | 179.3° | 180.0° |
| C5 | C2 | C20 | C22 | 178.8° | 180.0° |
| C5 | C2 | C22 | C24 | 179.6° | 180.0° |
| C5 | C2 | C22 | N11 | 0.7° | 0.0° |
| C2 | C5 | C4 | H4 | 179.9° | 179.7° |
| C2 | C5 | C6 | H61C | 90.1° | 89.9° |
| C2 | C5 | C6 | H62C | 29.9° | 30.0° |
| C2 | C5 | C6 | H63C | 149.8° | 150.0° |
| C5 | C2 | C20 | H20 | 0.7° | 0.0° |
| C10 | C8 | N10 | H81C | 120.1° | 120.0° |
| C10 | C8 | N10 | H82C | 120.1° | 120.0° |
| C8 | C10 | N12 | H101 | 120.4° | 120.0° |
| C8 | C10 | N12 | H102 | 120.4° | 120.0° |
| C8 | C10 | N12 | C13 | 60.5° | 59.3° |
| C10 | C8 | N10 | C15 | 41.8° | 59.3° |
| C10 | C8 | N10 | C11 | 144.1° | 176.8° |
| C10 | C8 | H81C | H82C | 119.8° | 120.1° |
| C8 | C10 | H101 | H102 | 118.8° | 120.0° |
| C8 | C10 | N12 | H12 | 59.9° | 64.6° |
| N10 | C8 | C10 | N12 | 43.6° | 58.4° |
| C8 | N10 | C15 | C13 | 52.6° | 59.3° |
| C8 | N10 | C15 | C11 | 174.0° | 123.9° |
| C8 | N10 | C11 | N11 | 8.0° | 0.0° |
| N10 | C8 | H81C | H82C | 119.7° | 120.0° |
| N10 | C8 | C10 | H101 | 164.0° | 178.4° |
| N10 | C8 | C10 | H102 | 76.8° | 61.6° |
| C8 | N10 | C15 | H151 | 67.5° | 60.6° |
| C8 | N10 | C15 | H152 | 172.6° | 179.3° |
| C10 | N12 | C13 | H12 | 120.3° | 123.8° |
| C10 | N12 | C13 | C15 | 67.7° | 59.3° |
| N12 | C10 | C8 | H81C | 163.7° | 178.3° |
| N12 | C10 | C8 | H82C | 76.5° | 61.6° |
| N12 | C10 | H101 | H102 | 118.7° | 120.0° |
| C10 | N12 | C13 | H131 | 173.1° | 179.3° |
| C10 | N12 | C13 | H132 | 51.4° | 60.7° |
| N12 | C13 | C15 | H131 | 119.2° | 120.0° |
| N12 | C13 | C15 | H132 | 119.2° | 119.9° |
| N12 | C13 | C15 | N10 | 61.2° | 58.4° |
| C13 | N12 | C10 | H101 | 179.1° | 179.3° |
| C13 | N12 | C10 | H102 | 60.0° | 60.7° |
| N12 | C13 | H131 | H132 | 122.3° | 120.0° |
| N12 | C13 | C15 | H151 | 58.8° | 61.6° |
| N12 | C13 | C15 | H152 | 178.7° | 178.3° |
| C13 | C15 | N10 | H151 | 120.0° | 120.0° |
| C13 | C15 | N10 | H152 | 120.0° | 119.9° |
| C13 | C15 | N10 | C11 | 133.4° | 176.8° |
| C15 | C13 | N12 | H12 | 52.6° | 64.6° |
| C15 | C13 | H131 | H132 | 122.4° | 120.1° |
| C13 | C15 | H151 | H152 | 119.9° | 120.1° |
| C15 | N10 | C11 | N11 | 178.1° | 123.8° |
| C15 | N10 | C8 | H81C | 161.9° | 179.3° |
| C15 | N10 | C8 | H82C | 78.3° | 60.7° |
| N10 | C15 | C13 | H131 | 179.6° | 178.3° |
| N10 | C15 | C13 | H132 | 57.9° | 61.5° |
| N10 | C15 | H151 | H152 | 119.9° | 120.0° |
| N10 | C11 | N11 | C22 | 179.9° | 180.0° |
| N10 | C11 | C4 | H4 | 0.8° | 0.3° |
| C11 | N10 | C8 | H81C | 24.0° | 56.9° |
| C11 | N10 | C8 | H82C | 95.8° | 63.2° |
| C11 | N10 | C15 | H151 | 106.6° | 63.2° |
| C11 | N10 | C15 | H152 | 13.3° | 56.9° |
| C11 | N11 | C22 | C24 | 178.9° | 180.0° |
| C11 | N11 | C22 | C2 | 0.9° | 0.0° |
| N11 | C11 | C4 | H4 | 178.6° | 179.7° |
| C28 | C20 | C2 | H20 | 180.0° | 179.9° |
| C28 | C20 | C2 | C22 | 0.5° | 0.0° |
| C20 | C28 | C26 | C24 | 0.1° | 0.1° |
| C20 | C28 | C26 | H28 | 180.0° | 180.0° |
| C20 | C28 | C26 | H26 | 179.9° | 179.9° |
| C20 | C2 | C22 | C24 | 0.8° | 0.0° |
| C20 | C2 | C22 | N11 | 179.4° | 180.0° |
| C2 | C20 | C28 | C26 | 0.1° | 0.1° |
| C2 | C20 | C28 | H28 | 179.9° | 179.9° |
| C24 | C22 | N11 | C2 | 179.8° | 179.9° |
| C22 | C24 | C26 | H24 | 180.0° | 180.0° |
| C22 | C24 | C26 | C28 | 0.1° | 0.0° |
| C22 | C24 | C26 | H26 | 179.9° | 179.9° |
| N11 | C22 | C24 | C26 | 179.6° | 180.0° |
| N11 | C22 | C24 | H24 | 0.3° | 0.0° |
| C2 | C22 | C24 | C26 | 0.6° | 0.0° |
| C22 | C2 | C20 | H20 | 179.5° | 180.0° |
| C2 | C22 | C24 | H24 | 179.5° | 180.0° |
| C24 | C26 | C28 | H26 | 180.0° | 180.0° |
| C24 | C26 | C28 | H28 | 179.9° | 179.9° |
| C26 | C28 | C20 | H20 | 179.9° | 180.0° |
| C28 | C26 | C24 | H24 | 179.9° | 180.0° |
| H61C | C6 | H62C | H63C | 120.0° | 120.1° |
| H81C | C8 | C10 | H101 | 75.9° | 61.7° |
| H81C | C8 | C10 | H102 | 43.3° | 58.4° |
| H82C | C8 | C10 | H101 | 43.9° | 58.4° |
| H82C | C8 | C10 | H102 | 163.1° | 178.4° |
| H101 | C10 | N12 | H12 | 60.6° | 55.5° |
| H102 | C10 | N12 | H12 | 179.7° | 175.5° |
| H12 | N12 | C13 | H131 | 66.6° | 55.4° |
| H12 | N12 | C13 | H132 | 171.8° | 175.5° |
| H131 | C13 | C15 | H151 | 60.4° | 58.4° |
| H131 | C13 | C15 | H152 | 59.5° | 61.7° |
| H132 | C13 | C15 | H151 | 178.0° | 178.5° |
| H132 | C13 | C15 | H152 | 62.1° | 58.4° |
| H20 | C20 | C28 | H28 | 0.1° | 0.0° |
| H28 | C28 | C26 | H26 | 0.1° | 0.1° |
| H24 | C24 | C26 | H26 | 0.1° | 0.1° |
