ZUQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.42Å | |
| C8 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | N7 | sing | 1.40Å | 1.40Å | |
| C13 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.38Å | |
| C9 | CL | sing | 1.74Å | 1.73Å | |
| C4 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N18 | sing | 1.40Å | 1.43Å | |
| C12 | N11 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | O16 | sing | 1.36Å | 1.36Å | |
| C19 | C21 | sing | 1.51Å | 1.51Å | |
| C19 | N18 | sing | 1.35Å | 1.35Å | |
| C19 | O20 | doub | 1.21Å | 1.22Å | |
| C22 | C23 | sing | 1.53Å | 1.50Å | |
| C22 | C21 | sing | 1.53Å | 1.51Å | |
| C23 | C21 | sing | 1.53Å | 1.51Å | |
| C15 | O14 | sing | 1.44Å | 1.43Å | |
| C15 | O16 | sing | 1.44Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.0° | 119.2° |
| C1 | C2 | N3 | 125.0° | 120.9° |
| C2 | C1 | H1 | 121.0° | 120.4° |
| C1 | C2 | H2 | 117.5° | 119.6° |
| C1 | C6 | C5 | 118.2° | 118.3° |
| C1 | C6 | N7 | 123.0° | 120.8° |
| C6 | C1 | H1 | 121.0° | 120.4° |
| C6 | C5 | C4 | 119.7° | 119.0° |
| C5 | C6 | N7 | 118.8° | 120.8° |
| C6 | C5 | H5 | 120.2° | 120.5° |
| C5 | C4 | N3 | 122.5° | 120.7° |
| C5 | C4 | N18 | 123.9° | 119.7° |
| C4 | C5 | H5 | 120.2° | 120.5° |
| C2 | N3 | C4 | 116.7° | 121.8° |
| N3 | C2 | H2 | 117.5° | 119.5° |
| C9 | C10 | N11 | 122.8° | 121.1° |
| C10 | C9 | C8 | 121.4° | 119.1° |
| C10 | C9 | CL | 118.7° | 120.5° |
| C9 | C10 | H10 | 118.6° | 119.4° |
| C10 | N11 | C12 | 113.5° | 122.0° |
| N11 | C10 | H10 | 118.6° | 119.5° |
| C6 | N7 | C8 | 126.8° | 120.0° |
| C6 | N7 | H7 | 116.6° | 120.0° |
| C13 | C8 | C9 | 116.3° | 118.3° |
| C13 | C8 | N7 | 122.9° | 120.9° |
| C8 | C13 | C12 | 118.0° | 119.3° |
| C8 | C13 | O14 | 132.0° | 131.8° |
| C9 | C8 | N7 | 120.8° | 120.9° |
| C8 | C9 | CL | 119.9° | 120.4° |
| C8 | N7 | H7 | 116.6° | 120.1° |
| C12 | C13 | O14 | 110.0° | 108.9° |
| C13 | C12 | N11 | 127.9° | 120.3° |
| C13 | C12 | O16 | 111.9° | 108.5° |
| C13 | O14 | C15 | 105.0° | 105.3° |
| N3 | C4 | N18 | 113.7° | 119.6° |
| C4 | N18 | C19 | 128.4° | 120.0° |
| C4 | N18 | H18 | 115.8° | 120.0° |
| N11 | C12 | O16 | 120.2° | 131.2° |
| C12 | O16 | C15 | 104.4° | 105.6° |
| C21 | C19 | N18 | 114.8° | 120.0° |
| C21 | C19 | O20 | 121.1° | 120.0° |
| C19 | C21 | C22 | 117.3° | 117.5° |
| C19 | C21 | C23 | 117.5° | 117.5° |
| C19 | C21 | H21 | 116.7° | 115.6° |
| N18 | C19 | O20 | 124.1° | 120.0° |
| C19 | N18 | H18 | 115.8° | 120.0° |
| C23 | C22 | C21 | 60.2° | 60.0° |
| C22 | C23 | C21 | 60.1° | 60.0° |
| C23 | C22 | H221 | 120.0° | 117.5° |
| C23 | C22 | H222 | 120.0° | 117.5° |
| C22 | C23 | H231 | 120.0° | 117.5° |
| C22 | C23 | H232 | 120.0° | 117.5° |
| C22 | C21 | C23 | 59.8° | 60.0° |
| C22 | C21 | H21 | 116.8° | 117.5° |
| C21 | C22 | H221 | 120.0° | 117.5° |
| C21 | C22 | H222 | 120.0° | 117.5° |
| C23 | C21 | H21 | 116.7° | 117.5° |
| C21 | C23 | H231 | 120.0° | 117.4° |
| C21 | C23 | H232 | 120.0° | 117.5° |
| O14 | C15 | O16 | 108.8° | 103.7° |
| O14 | C15 | H151 | 109.6° | 110.6° |
| O14 | C15 | H152 | 109.6° | 110.5° |
| O16 | C15 | H151 | 109.7° | 110.6° |
| O16 | C15 | H152 | 109.7° | 110.6° |
| H221 | C22 | H222 | 109.5° | 115.6° |
| H231 | C23 | H232 | 109.5° | 115.6° |
| H151 | C15 | H152 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C1 | C2 | N3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C6 | N7 | 179.9° | 180.0° |
| C1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | N7 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C1 | C2 | N3 | 0.3° | 0.0° |
| C1 | C6 | N7 | C8 | 9.5° | 35.6° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C1 | C6 | N7 | H7 | 170.5° | 144.4° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | N7 | C8 | 170.3° | 144.4° |
| C6 | C5 | C4 | N3 | 0.1° | 0.1° |
| C6 | C5 | C4 | N18 | 179.6° | 180.0° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C5 | C6 | N7 | H7 | 9.7° | 35.6° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | N7 | 180.0° | 180.0° |
| C5 | C4 | N3 | N18 | 179.6° | 180.0° |
| C5 | C4 | N18 | C19 | 6.4° | 174.5° |
| C5 | C4 | N18 | H18 | 173.6° | 5.5° |
| C2 | N3 | C4 | N18 | 179.7° | 180.0° |
| N3 | C2 | C1 | H1 | 179.7° | 179.7° |
| C9 | C10 | N11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C8 | C13 | 0.2° | 0.0° |
| C10 | C9 | C8 | CL | 179.9° | 180.0° |
| C10 | C9 | C8 | N7 | 179.9° | 180.0° |
| C9 | C10 | N11 | C12 | 0.1° | 0.0° |
| N11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | N11 | C12 | C13 | 0.1° | 0.0° |
| N11 | C10 | C9 | CL | 180.0° | 180.0° |
| C10 | N11 | C12 | O16 | 179.8° | 180.0° |
| C6 | N7 | C8 | C13 | 48.0° | 24.9° |
| C6 | N7 | C8 | C9 | 132.1° | 155.1° |
| C6 | N7 | C8 | H7 | 180.0° | 180.0° |
| N7 | C6 | C1 | H1 | 0.1° | 0.3° |
| N7 | C6 | C5 | H5 | 0.0° | 0.0° |
| C13 | C8 | C9 | N7 | 179.9° | 180.0° |
| C8 | C13 | C12 | O14 | 180.0° | 179.9° |
| C13 | C8 | C9 | CL | 180.0° | 180.0° |
| C8 | C13 | C12 | N11 | 0.2° | 0.0° |
| C8 | C13 | C12 | O16 | 179.7° | 180.0° |
| C8 | C13 | O14 | C15 | 179.6° | 162.8° |
| C13 | C8 | N7 | H7 | 132.0° | 155.1° |
| C9 | C8 | C13 | C12 | 0.2° | 0.0° |
| C9 | C8 | C13 | O14 | 179.8° | 179.9° |
| C8 | C9 | C10 | H10 | 179.9° | 179.7° |
| C9 | C8 | N7 | H7 | 47.9° | 24.8° |
| N7 | C8 | C13 | C12 | 179.8° | 180.0° |
| N7 | C8 | C13 | O14 | 0.1° | 0.1° |
| N7 | C8 | C9 | CL | 0.0° | 0.1° |
| C13 | C12 | N11 | O16 | 180.0° | 179.9° |
| C12 | C13 | O14 | C15 | 0.4° | 17.1° |
| C13 | C12 | O16 | C15 | 0.8° | 17.3° |
| O14 | C13 | C12 | N11 | 179.8° | 179.9° |
| O14 | C13 | C12 | O16 | 0.2° | 0.1° |
| C13 | O14 | C15 | O16 | 0.9° | 26.9° |
| C13 | O14 | C15 | H151 | 120.8° | 145.5° |
| C13 | O14 | C15 | H152 | 119.0° | 91.6° |
| CL | C9 | C10 | H10 | 0.0° | 0.3° |
| N3 | C4 | N18 | C19 | 174.0° | 5.5° |
| C4 | N3 | C2 | H2 | 179.9° | 180.0° |
| N3 | C4 | C5 | H5 | 179.9° | 180.0° |
| N3 | C4 | N18 | H18 | 6.0° | 174.5° |
| C4 | N18 | C19 | C21 | 177.4° | 174.5° |
| C4 | N18 | C19 | H18 | 180.0° | 180.0° |
| C4 | N18 | C19 | O20 | 3.7° | 5.6° |
| N18 | C4 | C5 | H5 | 0.4° | 0.0° |
| N11 | C12 | O16 | C15 | 179.3° | 162.7° |
| C12 | N11 | C10 | H10 | 179.9° | 179.7° |
| C12 | O16 | C15 | O14 | 1.0° | 27.1° |
| C12 | O16 | C15 | H151 | 120.9° | 145.7° |
| C12 | O16 | C15 | H152 | 118.9° | 91.4° |
| C21 | C19 | N18 | O20 | 178.9° | 180.0° |
| C19 | C21 | C23 | C22 | 107.2° | 107.5° |
| C19 | C21 | C22 | H21 | 145.8° | 145.0° |
| C19 | C21 | C23 | H21 | 145.9° | 145.1° |
| C21 | C19 | N18 | H18 | 2.6° | 5.5° |
| C19 | C21 | C22 | H221 | 2.1° | 0.0° |
| C19 | C21 | C22 | H222 | 143.0° | 145.0° |
| C19 | C21 | C23 | H231 | 143.3° | 145.1° |
| C19 | C21 | C23 | H232 | 2.3° | 0.0° |
| N18 | C19 | C21 | C22 | 156.3° | 180.0° |
| N18 | C19 | C21 | C23 | 135.4° | 111.4° |
| N18 | C19 | C21 | H21 | 10.6° | 34.3° |
| O20 | C19 | C21 | C22 | 24.7° | 0.0° |
| O20 | C19 | C21 | C23 | 43.5° | 68.6° |
| O20 | C19 | N18 | H18 | 176.3° | 174.5° |
| O20 | C19 | C21 | H21 | 170.5° | 145.6° |
| C23 | C22 | C21 | H221 | 109.5° | 107.5° |
| C23 | C22 | C21 | H222 | 109.5° | 107.5° |
| C22 | C23 | C21 | H231 | 109.5° | 107.5° |
| C22 | C23 | C21 | H232 | 109.5° | 107.5° |
| C23 | C22 | C21 | H21 | 106.8° | 107.5° |
| C23 | C22 | H221 | H222 | 144.6° | 145.7° |
| C22 | C23 | H231 | H232 | 144.7° | 145.7° |
| C21 | C22 | H221 | H222 | 144.6° | 145.6° |
| C21 | C23 | H231 | H232 | 144.7° | 145.7° |
| O14 | C15 | O16 | H151 | 119.9° | 118.6° |
| O14 | C15 | O16 | H152 | 119.9° | 118.5° |
| O14 | C15 | H151 | H152 | 120.3° | 122.8° |
| O16 | C15 | H151 | H152 | 120.4° | 122.9° |
| H1 | C1 | C2 | H2 | 0.3° | 0.3° |
| H21 | C21 | C22 | H221 | 143.7° | 145.0° |
| H21 | C21 | C22 | H222 | 2.7° | 0.0° |
| H21 | C21 | C23 | H231 | 2.6° | 0.0° |
| H21 | C21 | C23 | H232 | 143.7° | 145.1° |
| H221 | C22 | C23 | H231 | 141.0° | 145.0° |
| H221 | C22 | C23 | H232 | 0.0° | 0.0° |
| H222 | C22 | C23 | H231 | 0.0° | 0.0° |
| H222 | C22 | C23 | H232 | 141.0° | 145.1° |
