MQ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.42Å | 1.41Å | Aromatic |
| C1 | N6 | doub | 1.34Å | 1.44Å | Aromatic |
| C1 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.44Å | Aromatic |
| C2 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.30Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.38Å | |
| N4 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | N6 | sing | 1.32Å | 1.40Å | Aromatic |
| C5 | N14 | sing | 1.38Å | 1.31Å | |
| N7 | H71 | sing | 0.97Å | 1.02Å | |
| N7 | H72 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | O20 | sing | 1.36Å | 1.39Å | |
| N14 | H141 | sing | 0.97Å | 1.02Å | |
| N14 | H142 | sing | 0.97Å | 1.02Å | |
| O20 | C22 | sing | 1.36Å | 1.37Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | O32 | sing | 1.36Å | 1.38Å | |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| O32 | C33 | sing | 1.43Å | 1.44Å | |
| C33 | H331 | sing | 1.09Å | 1.11Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å | |
| C33 | H333 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 114.2° | 118.7° |
| C2 | C1 | C8 | 124.3° | 119.5° |
| C1 | C2 | C3 | 120.0° | 118.4° |
| C1 | C2 | C13 | 113.4° | 119.6° |
| N6 | C1 | C8 | 121.4° | 121.8° |
| C1 | N6 | C5 | 120.7° | 120.4° |
| C1 | C8 | C9 | 120.5° | 119.8° |
| C1 | C8 | H8 | 119.7° | 120.1° |
| C3 | C2 | C13 | 126.5° | 122.0° |
| C2 | C3 | N4 | 123.4° | 118.3° |
| C2 | C3 | N7 | 126.5° | 120.8° |
| C2 | C13 | C12 | 122.6° | 119.2° |
| C2 | C13 | O20 | 117.2° | 120.4° |
| N4 | C3 | N7 | 109.8° | 120.9° |
| C3 | N4 | C5 | 118.8° | 121.5° |
| C3 | N7 | H71 | 106.2° | 120.0° |
| C3 | N7 | H72 | 126.5° | 120.0° |
| N4 | C5 | N6 | 122.7° | 122.7° |
| N4 | C5 | N14 | 121.8° | 118.6° |
| N6 | C5 | N14 | 115.5° | 118.7° |
| C5 | N14 | H141 | 107.8° | 120.0° |
| C5 | N14 | H142 | 121.8° | 120.0° |
| H71 | N7 | H72 | 106.2° | 120.0° |
| C9 | C8 | H8 | 119.8° | 120.1° |
| C8 | C9 | C12 | 115.8° | 121.1° |
| C8 | C9 | H9 | 122.2° | 119.4° |
| C12 | C9 | H9 | 122.0° | 119.5° |
| C9 | C12 | C13 | 123.1° | 120.7° |
| C9 | C12 | H12 | 118.8° | 119.6° |
| C13 | C12 | H12 | 118.1° | 119.7° |
| C12 | C13 | O20 | 120.2° | 120.4° |
| C13 | O20 | C22 | 116.1° | 106.8° |
| H141 | N14 | H142 | 107.8° | 120.0° |
| O20 | C22 | C23 | 118.3° | 120.0° |
| O20 | C22 | C27 | 118.7° | 120.0° |
| C23 | C22 | C27 | 123.1° | 120.0° |
| C22 | C23 | C24 | 119.4° | 120.0° |
| C22 | C23 | H23 | 119.4° | 119.9° |
| C22 | C27 | C26 | 117.6° | 120.0° |
| C22 | C27 | H27 | 120.4° | 120.0° |
| C24 | C23 | H23 | 121.3° | 120.1° |
| C23 | C24 | C25 | 117.0° | 120.0° |
| C23 | C24 | H24 | 122.1° | 120.0° |
| C25 | C24 | H24 | 120.9° | 120.0° |
| C24 | C25 | C26 | 122.9° | 120.0° |
| C24 | C25 | O32 | 119.6° | 120.0° |
| C26 | C25 | O32 | 117.5° | 120.0° |
| C25 | C26 | C27 | 119.9° | 120.0° |
| C25 | C26 | H26 | 119.2° | 120.0° |
| C25 | O32 | C33 | 115.3° | 106.9° |
| C27 | C26 | H26 | 120.9° | 120.0° |
| C26 | C27 | H27 | 121.9° | 120.0° |
| O32 | C33 | H331 | 110.1° | 109.5° |
| O32 | C33 | H332 | 115.4° | 109.5° |
| O32 | C33 | H333 | 110.1° | 109.5° |
| H331 | C33 | H332 | 110.1° | 109.4° |
| H331 | C33 | H333 | 100.1° | 109.5° |
| H332 | C33 | H333 | 110.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | C8 | 176.3° | 179.7° |
| C1 | C2 | C3 | C13 | 178.4° | 179.3° |
| C1 | C2 | C3 | N4 | 6.1° | 0.4° |
| C1 | C2 | C3 | N7 | 179.1° | 179.8° |
| C2 | C1 | N6 | C5 | 2.1° | 0.3° |
| C2 | C1 | C8 | C9 | 6.3° | 0.2° |
| C2 | C1 | C8 | H8 | 173.7° | 179.8° |
| C1 | C2 | C13 | C12 | 0.1° | 0.5° |
| C1 | C2 | C13 | O20 | 177.8° | 179.8° |
| N6 | C1 | C2 | C3 | 2.1° | 0.5° |
| N6 | C1 | C2 | C13 | 179.3° | 179.8° |
| C1 | N6 | C5 | N4 | 3.0° | 0.1° |
| C1 | N6 | C5 | N14 | 177.6° | 179.9° |
| N6 | C1 | C8 | C9 | 177.8° | 180.0° |
| N6 | C1 | C8 | H8 | 2.2° | 0.0° |
| C8 | C1 | C2 | C3 | 178.3° | 179.8° |
| C8 | C1 | C2 | C13 | 3.2° | 0.5° |
| C8 | C1 | N6 | C5 | 174.2° | 180.0° |
| C1 | C8 | C9 | H8 | 180.0° | 180.0° |
| C1 | C8 | C9 | C12 | 5.8° | 0.0° |
| C1 | C8 | C9 | H9 | 174.2° | 180.0° |
| C2 | C3 | N4 | N7 | 174.0° | 179.7° |
| C2 | C3 | N4 | C5 | 5.3° | 0.2° |
| C2 | C3 | N7 | H71 | 54.7° | 147.4° |
| C2 | C3 | N7 | H72 | 180.0° | 32.7° |
| C3 | C2 | C13 | C12 | 178.6° | 179.8° |
| C3 | C2 | C13 | O20 | 0.6° | 0.4° |
| C13 | C2 | C3 | N4 | 175.5° | 179.8° |
| C13 | C2 | C3 | N7 | 2.5° | 0.5° |
| C2 | C13 | C12 | C9 | 0.2° | 0.2° |
| C2 | C13 | C12 | O20 | 177.9° | 179.8° |
| C2 | C13 | C12 | H12 | 179.8° | 179.8° |
| C2 | C13 | O20 | C22 | 173.9° | 174.0° |
| C3 | N4 | C5 | N6 | 0.8° | 0.0° |
| C3 | N4 | C5 | N14 | 178.5° | 180.0° |
| N4 | C3 | N7 | H71 | 119.1° | 32.3° |
| N4 | C3 | N7 | H72 | 6.2° | 147.6° |
| N7 | C3 | N4 | C5 | 179.4° | 180.0° |
| C3 | N7 | H71 | H72 | 136.9° | 179.9° |
| N4 | C5 | N6 | N14 | 179.4° | 180.0° |
| N4 | C5 | N14 | H141 | 54.7° | 0.0° |
| N4 | C5 | N14 | H142 | 180.0° | 180.0° |
| N6 | C5 | N14 | H141 | 125.9° | 180.0° |
| N6 | C5 | N14 | H142 | 0.6° | 0.0° |
| C5 | N14 | H141 | H142 | 133.2° | 180.0° |
| C8 | C9 | C12 | H9 | 180.0° | 180.0° |
| C8 | C9 | C12 | C13 | 3.0° | 0.0° |
| C8 | C9 | C12 | H12 | 177.0° | 180.0° |
| H8 | C8 | C9 | C12 | 174.2° | 180.0° |
| H8 | C8 | C9 | H9 | 5.8° | 0.0° |
| C9 | C12 | C13 | H12 | 180.0° | 180.0° |
| C9 | C12 | C13 | O20 | 177.7° | 180.0° |
| H9 | C9 | C12 | C13 | 177.0° | 180.0° |
| H9 | C9 | C12 | H12 | 3.0° | 0.0° |
| C12 | C13 | O20 | C22 | 4.1° | 6.3° |
| H12 | C12 | C13 | O20 | 2.3° | 0.0° |
| C13 | O20 | C22 | C23 | 79.4° | 94.6° |
| C13 | O20 | C22 | C27 | 99.2° | 85.4° |
| O20 | C22 | C23 | C27 | 178.5° | 180.0° |
| O20 | C22 | C23 | C24 | 179.7° | 180.0° |
| O20 | C22 | C23 | H23 | 0.3° | 0.1° |
| O20 | C22 | C27 | C26 | 178.3° | 179.7° |
| O20 | C22 | C27 | H27 | 1.7° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.6° | 0.0° |
| C22 | C23 | C24 | H24 | 179.4° | 180.0° |
| C23 | C22 | C27 | C26 | 3.2° | 0.3° |
| C23 | C22 | C27 | H27 | 176.8° | 180.0° |
| C27 | C22 | C23 | C24 | 1.2° | 0.0° |
| C27 | C22 | C23 | H23 | 178.8° | 179.9° |
| C22 | C27 | C26 | C25 | 4.7° | 0.6° |
| C22 | C27 | C26 | H27 | 180.0° | 179.7° |
| C22 | C27 | C26 | H26 | 175.4° | 179.9° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 2.2° | 0.2° |
| C23 | C24 | C25 | O32 | 178.1° | 179.9° |
| H23 | C23 | C24 | C25 | 179.4° | 180.0° |
| H23 | C23 | C24 | H24 | 0.6° | 0.1° |
| C24 | C25 | C26 | O32 | 179.7° | 179.7° |
| C24 | C25 | C26 | C27 | 4.3° | 0.5° |
| C24 | C25 | C26 | H26 | 175.7° | 180.0° |
| C24 | C25 | O32 | C33 | 8.8° | 180.0° |
| H24 | C24 | C25 | C26 | 177.8° | 179.7° |
| H24 | C24 | C25 | O32 | 1.9° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.5° |
| C25 | C26 | C27 | H27 | 175.3° | 179.8° |
| C26 | C25 | O32 | C33 | 170.9° | 0.3° |
| O32 | C25 | C26 | C27 | 176.0° | 179.8° |
| O32 | C25 | C26 | H26 | 4.0° | 0.3° |
| C25 | O32 | C33 | H331 | 54.7° | 179.9° |
| C25 | O32 | C33 | H332 | 180.0° | 59.9° |
| C25 | O32 | C33 | H333 | 54.7° | 60.0° |
| H26 | C26 | C27 | H27 | 4.6° | 0.3° |
| O32 | C33 | H331 | H332 | 128.2° | 120.0° |
| O32 | C33 | H331 | H333 | 115.9° | 120.1° |
| O32 | C33 | H332 | H333 | 125.3° | 120.0° |
| H331 | C33 | H332 | H333 | 109.5° | 120.0° |
