YJW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | doub | 1.31Å | 1.34Å | Aromatic |
| N2 | O11 | sing | 1.21Å | 1.53Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.40Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.35Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.44Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.47Å | |
| C5 | O11 | sing | 1.34Å | 1.36Å | Aromatic |
| C6 | C21 | sing | 1.40Å | 1.48Å | Aromatic |
| C6 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C16 | doub | 1.39Å | 1.45Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.45Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.44Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.46Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | O30 | sing | 1.36Å | 1.39Å | |
| C22 | C23 | sing | 1.39Å | 1.46Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.44Å | Aromatic |
| C23 | O29 | sing | 1.36Å | 1.36Å | |
| C24 | C25 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O30 | H30 | sing | 0.97Å | 0.95Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| O29 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N2 | O11 | 102.3° | 111.9° |
| N2 | C3 | C4 | 112.9° | 105.1° |
| N2 | C3 | C6 | 122.1° | 127.4° |
| N2 | O11 | C5 | 107.3° | 113.2° |
| C4 | C3 | C6 | 125.0° | 127.4° |
| C3 | C4 | C5 | 107.6° | 103.0° |
| C3 | C4 | C7 | 131.3° | 128.5° |
| C3 | C6 | C21 | 118.1° | 120.1° |
| C3 | C6 | C25 | 119.6° | 120.1° |
| C5 | C4 | C7 | 121.1° | 128.5° |
| C4 | C5 | C8 | 126.4° | 126.6° |
| C4 | C5 | O11 | 109.9° | 106.7° |
| C4 | C7 | C12 | 116.0° | 120.1° |
| C4 | C7 | C16 | 124.1° | 120.2° |
| C8 | C5 | O11 | 123.7° | 126.7° |
| C5 | C8 | H81C | 109.5° | 109.4° |
| C5 | C8 | H82C | 109.5° | 109.5° |
| C5 | C8 | H83C | 109.4° | 109.5° |
| C21 | C6 | C25 | 122.1° | 119.8° |
| C6 | C21 | C22 | 117.1° | 119.8° |
| C6 | C21 | O30 | 119.5° | 120.1° |
| C6 | C25 | C24 | 121.2° | 120.0° |
| C6 | C25 | H25 | 119.4° | 120.0° |
| C12 | C7 | C16 | 119.9° | 119.7° |
| C7 | C12 | C13 | 120.5° | 119.9° |
| C7 | C12 | H12 | 119.7° | 120.1° |
| C7 | C16 | C15 | 119.6° | 119.9° |
| C7 | C16 | H16 | 120.2° | 120.1° |
| C12 | C13 | C14 | 120.4° | 120.1° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.3° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | H14 | 119.6° | 119.8° |
| C14 | C15 | C16 | 118.8° | 120.1° |
| C15 | C14 | H14 | 119.6° | 119.9° |
| C14 | C15 | H15 | 120.6° | 120.0° |
| C15 | C16 | H16 | 120.2° | 120.1° |
| C16 | C15 | H15 | 120.6° | 119.9° |
| C22 | C21 | O30 | 123.4° | 120.1° |
| C21 | C22 | C23 | 118.9° | 120.0° |
| C21 | C22 | H22 | 120.6° | 120.0° |
| C21 | O30 | H30 | 109.5° | 114.0° |
| C22 | C23 | C24 | 124.6° | 120.2° |
| C22 | C23 | O29 | 116.1° | 119.9° |
| C23 | C22 | H22 | 120.5° | 120.0° |
| C24 | C23 | O29 | 119.3° | 119.9° |
| C23 | C24 | C25 | 115.9° | 120.2° |
| C23 | C24 | H24 | 122.1° | 119.9° |
| C23 | O29 | H29 | 109.5° | 114.0° |
| C24 | C25 | H25 | 119.4° | 120.0° |
| C25 | C24 | H24 | 122.0° | 119.9° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H81C | C8 | H83C | 109.5° | 109.4° |
| H82C | C8 | H83C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C3 | C4 | C6 | 178.0° | 179.9° |
| N2 | C3 | C4 | C5 | 0.8° | 0.0° |
| N2 | C3 | C4 | C7 | 179.1° | 179.9° |
| C3 | N2 | O11 | C5 | 0.2° | 0.0° |
| N2 | C3 | C6 | C21 | 50.4° | 0.1° |
| N2 | C3 | C6 | C25 | 134.8° | 179.8° |
| O11 | N2 | C3 | C4 | 0.6° | 0.0° |
| O11 | N2 | C3 | C6 | 178.7° | 180.0° |
| N2 | O11 | C5 | C4 | 0.3° | 0.0° |
| N2 | O11 | C5 | C8 | 179.8° | 179.9° |
| C3 | C4 | C5 | C7 | 179.9° | 179.9° |
| C3 | C4 | C5 | C8 | 179.9° | 180.0° |
| C3 | C4 | C5 | O11 | 0.7° | 0.0° |
| C4 | C3 | C6 | C21 | 127.4° | 180.0° |
| C4 | C3 | C6 | C25 | 47.3° | 0.3° |
| C3 | C4 | C7 | C12 | 67.5° | 115.0° |
| C3 | C4 | C7 | C16 | 113.8° | 65.3° |
| C6 | C3 | C4 | C5 | 178.8° | 180.0° |
| C6 | C3 | C4 | C7 | 1.1° | 0.0° |
| C3 | C6 | C21 | C25 | 174.6° | 179.6° |
| C3 | C6 | C21 | C22 | 176.2° | 180.0° |
| C3 | C6 | C21 | O30 | 3.7° | 0.1° |
| C3 | C6 | C25 | C24 | 179.1° | 179.7° |
| C3 | C6 | C25 | H25 | 1.0° | 0.0° |
| C4 | C5 | C8 | O11 | 179.4° | 179.9° |
| C5 | C4 | C7 | C12 | 112.4° | 65.1° |
| C5 | C4 | C7 | C16 | 66.3° | 114.7° |
| C4 | C5 | C8 | H81C | 179.4° | 90.0° |
| C4 | C5 | C8 | H82C | 59.4° | 150.0° |
| C4 | C5 | C8 | H83C | 60.6° | 29.9° |
| C7 | C4 | C5 | C8 | 0.2° | 0.0° |
| C7 | C4 | C5 | O11 | 179.3° | 179.9° |
| C4 | C7 | C12 | C16 | 178.8° | 179.7° |
| C4 | C7 | C12 | C13 | 179.7° | 180.0° |
| C4 | C7 | C16 | C15 | 179.4° | 179.7° |
| C4 | C7 | C12 | H12 | 0.3° | 0.0° |
| C4 | C7 | C16 | H16 | 0.6° | 0.0° |
| C5 | C8 | H81C | H82C | 120.0° | 120.0° |
| C5 | C8 | H81C | H83C | 120.0° | 120.0° |
| C5 | C8 | H82C | H83C | 120.0° | 120.1° |
| O11 | C5 | C8 | H81C | 0.0° | 90.1° |
| O11 | C5 | C8 | H82C | 120.0° | 29.9° |
| O11 | C5 | C8 | H83C | 120.0° | 150.0° |
| C6 | C21 | C22 | O30 | 179.9° | 179.9° |
| C6 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C6 | C25 | C24 | 4.5° | 0.6° |
| C21 | C6 | C25 | H25 | 175.5° | 179.7° |
| C6 | C21 | C22 | H22 | 179.8° | 180.0° |
| C6 | C21 | O30 | H30 | 180.0° | 90.0° |
| C25 | C6 | C21 | C22 | 1.6° | 0.3° |
| C25 | C6 | C21 | O30 | 178.3° | 179.7° |
| C6 | C25 | C24 | C23 | 5.6° | 0.7° |
| C6 | C25 | C24 | H25 | 180.0° | 179.7° |
| C6 | C25 | C24 | H24 | 174.4° | 179.7° |
| C7 | C12 | C13 | H12 | 180.0° | 180.0° |
| C7 | C12 | C13 | C14 | 0.8° | 0.0° |
| C12 | C7 | C16 | C15 | 1.9° | 0.6° |
| C12 | C7 | C16 | H16 | 178.1° | 179.7° |
| C7 | C12 | C13 | H13 | 179.2° | 180.0° |
| C16 | C7 | C12 | C13 | 0.9° | 0.3° |
| C7 | C16 | C15 | C14 | 1.3° | 0.6° |
| C7 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C7 | C12 | H12 | 179.1° | 179.8° |
| C7 | C16 | C15 | H15 | 178.7° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.4° | 0.0° |
| C12 | C13 | C14 | H14 | 178.6° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.4° |
| C14 | C13 | C12 | H12 | 179.3° | 180.0° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.6° |
| C14 | C15 | C16 | H16 | 178.7° | 179.7° |
| C15 | C14 | C13 | H13 | 178.6° | 180.0° |
| C16 | C15 | C14 | H14 | 179.6° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.7° | 0.0° |
| C21 | C22 | C23 | O29 | 177.6° | 180.0° |
| C22 | C21 | O30 | H30 | 0.1° | 90.1° |
| O30 | C21 | C22 | C23 | 179.7° | 179.9° |
| O30 | C21 | C22 | H22 | 0.3° | 0.0° |
| C22 | C23 | C24 | O29 | 179.3° | 180.0° |
| C22 | C23 | C24 | C25 | 4.4° | 0.3° |
| C22 | C23 | C24 | H24 | 175.6° | 180.0° |
| C22 | C23 | O29 | H29 | 180.0° | 90.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.7° |
| C23 | C24 | C25 | H25 | 174.4° | 179.7° |
| C24 | C23 | C22 | H22 | 178.3° | 180.0° |
| C24 | C23 | O29 | H29 | 0.6° | 90.0° |
| O29 | C23 | C24 | C25 | 175.0° | 179.7° |
| O29 | C23 | C22 | H22 | 2.4° | 0.0° |
| O29 | C23 | C24 | H24 | 5.0° | 0.0° |
| H81C | C8 | H82C | H83C | 120.0° | 120.0° |
| H25 | C25 | C24 | H24 | 5.6° | 0.0° |
| H12 | C12 | C13 | H13 | 0.8° | 0.0° |
| H16 | C16 | C15 | H15 | 1.3° | 0.0° |
| H13 | C13 | C14 | H14 | 1.4° | 0.0° |
| H14 | C14 | C15 | H15 | 0.4° | 0.0° |
