A1CQ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C19 | doub | 1.31Å | 1.33Å | Aromatic |
| N18 | C17 | sing | 1.34Å | 1.36Å | Aromatic |
| C19 | N20 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.42Å | 1.36Å | Aromatic |
| F29 | C28 | sing | 1.40Å | 1.36Å | |
| N20 | C11 | doub | 1.33Å | 1.33Å | Aromatic |
| N27 | C25 | sing | 1.39Å | 1.47Å | |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | N26 | sing | 1.32Å | 1.33Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| N26 | C21 | doub | 1.33Å | 1.33Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C28 | sing | 1.51Å | 1.54Å | |
| C21 | C15 | sing | 1.48Å | 1.40Å | |
| C15 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C28 | F30 | sing | 1.40Å | 1.36Å | |
| C28 | F31 | sing | 1.40Å | 1.37Å | |
| C11 | C12 | sing | 1.42Å | 1.42Å | Aromatic |
| C11 | N8 | sing | 1.38Å | 1.45Å | |
| C12 | C13 | doub | 1.40Å | 1.43Å | Aromatic |
| C7 | N8 | sing | 1.47Å | 1.49Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.36Å | 1.40Å | Aromatic |
| C14 | CL32 | sing | 1.74Å | 1.79Å | |
| N8 | C9 | sing | 1.47Å | 1.49Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C6 | N5 | sing | 1.47Å | 1.42Å | |
| N5 | C10 | sing | 1.47Å | 1.41Å | |
| N5 | C3 | sing | 1.35Å | 1.46Å | |
| C3 | C2 | sing | 1.51Å | 1.54Å | |
| C3 | O4 | doub | 1.21Å | 1.18Å | |
| C2 | C1 | sing | 1.53Å | 1.32Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| N27 | H271 | sing | 0.97Å | 1.00Å | |
| N27 | H272 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N18 | C17 | 121.6° | 120.5° |
| N18 | C19 | N20 | 121.5° | 123.0° |
| N18 | C19 | H191 | 119.2° | 118.5° |
| N18 | C17 | C16 | 120.3° | 121.9° |
| N18 | C17 | C12 | 119.2° | 118.7° |
| C19 | N20 | C11 | 119.5° | 121.5° |
| N20 | C19 | H191 | 119.3° | 118.5° |
| C17 | C16 | C15 | 119.7° | 119.4° |
| C16 | C17 | C12 | 120.4° | 119.4° |
| C17 | C16 | H161 | 120.2° | 120.3° |
| C16 | C15 | C21 | 118.2° | 119.7° |
| C16 | C15 | C14 | 120.0° | 120.6° |
| C15 | C16 | H161 | 120.1° | 120.3° |
| C17 | C12 | C11 | 117.3° | 118.1° |
| C17 | C12 | C13 | 120.7° | 120.0° |
| F29 | C28 | C22 | 108.9° | 109.5° |
| F29 | C28 | F30 | 110.5° | 109.5° |
| F29 | C28 | F31 | 109.2° | 109.5° |
| N20 | C11 | C12 | 120.9° | 118.2° |
| N20 | C11 | N8 | 119.8° | 120.9° |
| N27 | C25 | C24 | 120.8° | 119.6° |
| N27 | C25 | N26 | 119.6° | 119.7° |
| C25 | N27 | H271 | 109.5° | 120.0° |
| C25 | N27 | H272 | 109.5° | 120.0° |
| C25 | C24 | C23 | 119.6° | 119.3° |
| C24 | C25 | N26 | 119.6° | 120.7° |
| C25 | C24 | H241 | 120.2° | 120.4° |
| C24 | C23 | C22 | 118.7° | 118.6° |
| C23 | C24 | H241 | 120.2° | 120.4° |
| C24 | C23 | H231 | 120.7° | 120.7° |
| C25 | N26 | C21 | 123.3° | 121.5° |
| C23 | C22 | C21 | 118.7° | 119.2° |
| C23 | C22 | C28 | 120.4° | 120.4° |
| C22 | C23 | H231 | 120.6° | 120.7° |
| N26 | C21 | C22 | 120.1° | 120.6° |
| N26 | C21 | C15 | 114.5° | 119.7° |
| C21 | C22 | C28 | 120.9° | 120.4° |
| C22 | C21 | C15 | 125.4° | 119.7° |
| C22 | C28 | F30 | 109.1° | 109.4° |
| C22 | C28 | F31 | 109.8° | 109.5° |
| C21 | C15 | C14 | 121.8° | 119.7° |
| C15 | C14 | C13 | 120.3° | 120.7° |
| C15 | C14 | CL32 | 119.4° | 119.7° |
| F30 | C28 | F31 | 109.3° | 109.5° |
| C12 | C11 | N8 | 119.3° | 120.9° |
| C11 | C12 | C13 | 122.0° | 121.9° |
| C11 | N8 | C7 | 116.6° | 111.0° |
| C11 | N8 | C9 | 116.9° | 111.0° |
| C12 | C13 | C14 | 119.0° | 119.8° |
| C12 | C13 | H131 | 120.5° | 120.1° |
| N8 | C7 | C6 | 113.3° | 109.3° |
| C7 | N8 | C9 | 105.9° | 111.3° |
| N8 | C7 | H72 | 108.5° | 109.5° |
| N8 | C7 | H71 | 108.5° | 109.5° |
| C7 | C6 | N5 | 114.2° | 108.6° |
| C7 | C6 | H61 | 108.3° | 109.7° |
| C7 | C6 | H62 | 108.3° | 109.8° |
| C6 | C7 | H72 | 108.5° | 109.5° |
| C6 | C7 | H71 | 108.5° | 109.5° |
| C13 | C14 | CL32 | 120.3° | 119.6° |
| C14 | C13 | H131 | 120.5° | 120.1° |
| N8 | C9 | C10 | 109.7° | 109.4° |
| N8 | C9 | H92 | 109.4° | 109.5° |
| N8 | C9 | H91 | 109.4° | 109.4° |
| C9 | C10 | N5 | 114.4° | 108.5° |
| C9 | C10 | H101 | 108.2° | 109.6° |
| C9 | C10 | H102 | 108.2° | 109.6° |
| C10 | C9 | H92 | 109.4° | 109.6° |
| C10 | C9 | H91 | 109.4° | 109.5° |
| C6 | N5 | C10 | 117.7° | 118.2° |
| C6 | N5 | C3 | 123.9° | 120.9° |
| N5 | C6 | H61 | 108.3° | 109.6° |
| N5 | C6 | H62 | 108.3° | 109.6° |
| C10 | N5 | C3 | 118.4° | 120.8° |
| N5 | C10 | H101 | 108.2° | 109.6° |
| N5 | C10 | H102 | 108.2° | 109.8° |
| N5 | C3 | C2 | 121.3° | 120.0° |
| N5 | C3 | O4 | 116.7° | 120.0° |
| C2 | C3 | O4 | 121.9° | 120.0° |
| C3 | C2 | C1 | 128.8° | 109.4° |
| C3 | C2 | H2 | 104.4° | 109.4° |
| C3 | C2 | H21 | 104.5° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C1 | C2 | H2 | 104.4° | 109.5° |
| C1 | C2 | H21 | 104.4° | 109.5° |
| H61 | C6 | H62 | 109.4° | 109.6° |
| H72 | C7 | H71 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.7° |
| H1 | C1 | H12 | 109.4° | 109.5° |
| H1 | C1 | H11 | 109.4° | 109.4° |
| H12 | C1 | H11 | 109.5° | 109.5° |
| H2 | C2 | H21 | 109.4° | 109.6° |
| H92 | C9 | H91 | 109.4° | 109.4° |
| H271 | N27 | H272 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C19 | N20 | H191 | 180.0° | 180.0° |
| C19 | N18 | C17 | C16 | 179.5° | 180.0° |
| C19 | N18 | C17 | C12 | 0.5° | 0.0° |
| N18 | C19 | N20 | C11 | 0.9° | 0.1° |
| C17 | N18 | C19 | N20 | 0.6° | 0.0° |
| N18 | C17 | C16 | C12 | 179.0° | 180.0° |
| N18 | C17 | C16 | C15 | 180.0° | 179.8° |
| N18 | C17 | C12 | C11 | 0.6° | 0.1° |
| N18 | C17 | C12 | C13 | 179.7° | 180.0° |
| N18 | C17 | C16 | H161 | 0.0° | 0.0° |
| C17 | N18 | C19 | H191 | 179.3° | 180.0° |
| C19 | N20 | C11 | C12 | 1.1° | 0.1° |
| C19 | N20 | C11 | N8 | 179.2° | 180.0° |
| C17 | C16 | C15 | H161 | 180.0° | 179.8° |
| C17 | C16 | C15 | C21 | 178.5° | 179.7° |
| C17 | C16 | C15 | C14 | 1.2° | 0.3° |
| C16 | C17 | C12 | C11 | 179.6° | 180.0° |
| C16 | C17 | C12 | C13 | 0.7° | 0.0° |
| C15 | C16 | C17 | C12 | 1.0° | 0.3° |
| C16 | C15 | C21 | N26 | 98.7° | 104.2° |
| C16 | C15 | C21 | C22 | 80.6° | 75.5° |
| C16 | C15 | C21 | C14 | 177.2° | 180.0° |
| C16 | C15 | C14 | C13 | 1.0° | 0.0° |
| C16 | C15 | C14 | CL32 | 179.7° | 180.0° |
| C17 | C12 | C11 | N20 | 0.9° | 0.1° |
| C17 | C12 | C11 | C13 | 179.7° | 179.9° |
| C17 | C12 | C11 | N8 | 179.4° | 180.0° |
| C17 | C12 | C13 | C14 | 0.4° | 0.2° |
| C17 | C12 | C13 | H131 | 179.6° | 180.0° |
| C12 | C17 | C16 | H161 | 179.0° | 179.9° |
| F29 | C28 | C22 | C23 | 113.0° | 115.5° |
| F29 | C28 | C22 | C21 | 67.3° | 64.5° |
| F29 | C28 | C22 | F30 | 120.7° | 120.0° |
| F29 | C28 | C22 | F31 | 119.6° | 120.0° |
| F29 | C28 | F30 | F31 | 120.2° | 120.1° |
| N20 | C11 | C12 | N8 | 179.7° | 179.9° |
| N20 | C11 | C12 | C13 | 179.4° | 180.0° |
| N20 | C11 | N8 | C7 | 35.9° | 66.3° |
| N20 | C11 | N8 | C9 | 90.9° | 58.0° |
| C11 | N20 | C19 | H191 | 179.0° | 180.0° |
| N27 | C25 | C24 | N26 | 179.0° | 179.8° |
| N27 | C25 | C24 | C23 | 179.4° | 180.0° |
| N27 | C25 | N26 | C21 | 180.0° | 179.7° |
| N27 | C25 | C24 | H241 | 0.6° | 0.3° |
| C25 | N27 | H271 | H272 | 120.0° | 179.9° |
| C25 | C24 | C23 | H241 | 180.0° | 179.7° |
| C25 | C24 | C23 | C22 | 0.3° | 0.2° |
| C24 | C25 | N26 | C21 | 1.1° | 0.0° |
| C25 | C24 | C23 | H231 | 179.7° | 179.8° |
| C24 | C25 | N27 | H271 | 178.9° | 0.1° |
| C24 | C25 | N27 | H272 | 59.0° | 180.0° |
| C23 | C24 | C25 | N26 | 0.4° | 0.2° |
| C24 | C23 | C22 | H231 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 0.4° | 0.0° |
| C24 | C23 | C22 | C28 | 179.9° | 180.0° |
| C25 | N26 | C21 | C22 | 0.9° | 0.3° |
| C25 | N26 | C21 | C15 | 178.5° | 180.0° |
| N26 | C25 | C24 | H241 | 179.5° | 180.0° |
| N26 | C25 | N27 | H271 | 0.0° | 179.7° |
| N26 | C25 | N27 | H272 | 120.0° | 0.2° |
| C23 | C22 | C21 | N26 | 0.1° | 0.3° |
| C23 | C22 | C21 | C28 | 179.7° | 180.0° |
| C23 | C22 | C21 | C15 | 179.1° | 180.0° |
| C23 | C22 | C28 | F30 | 7.7° | 4.5° |
| C23 | C22 | C28 | F31 | 127.5° | 124.5° |
| C22 | C23 | C24 | H241 | 179.7° | 180.0° |
| N26 | C21 | C22 | C15 | 179.3° | 179.7° |
| N26 | C21 | C22 | C28 | 179.6° | 179.7° |
| N26 | C21 | C15 | C14 | 78.5° | 75.8° |
| C22 | C21 | C15 | C14 | 102.2° | 104.6° |
| C21 | C22 | C28 | F30 | 172.0° | 175.5° |
| C21 | C22 | C28 | F31 | 52.2° | 55.5° |
| C21 | C22 | C23 | H231 | 179.5° | 179.9° |
| C28 | C22 | C21 | C15 | 1.2° | 0.0° |
| C22 | C28 | F30 | F31 | 120.1° | 120.0° |
| C28 | C22 | C23 | H231 | 0.2° | 0.1° |
| C21 | C15 | C14 | C13 | 178.2° | 179.9° |
| C21 | C15 | C14 | CL32 | 2.5° | 0.0° |
| C21 | C15 | C16 | H161 | 1.5° | 0.1° |
| C15 | C14 | C13 | C12 | 0.5° | 0.2° |
| C15 | C14 | C13 | CL32 | 179.3° | 179.9° |
| C15 | C14 | C13 | H131 | 179.5° | 180.0° |
| C14 | C15 | C16 | H161 | 178.8° | 179.9° |
| C12 | C11 | N8 | C7 | 143.9° | 113.8° |
| C11 | C12 | C13 | C14 | 179.9° | 179.7° |
| C12 | C11 | N8 | C9 | 89.4° | 121.9° |
| C11 | C12 | C13 | H131 | 0.1° | 0.1° |
| N8 | C11 | C12 | C13 | 0.4° | 0.1° |
| C11 | N8 | C7 | C9 | 132.0° | 124.1° |
| C11 | N8 | C7 | C6 | 169.8° | 172.8° |
| C11 | N8 | C9 | C10 | 165.5° | 172.8° |
| C11 | N8 | C7 | H72 | 49.2° | 67.3° |
| C11 | N8 | C7 | H71 | 69.6° | 52.8° |
| C11 | N8 | C9 | H92 | 74.4° | 52.7° |
| C11 | N8 | C9 | H91 | 45.5° | 67.2° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | CL32 | 179.9° | 179.7° |
| N8 | C7 | C6 | H72 | 120.6° | 120.0° |
| N8 | C7 | C6 | H71 | 120.5° | 120.0° |
| C7 | N8 | C9 | C10 | 62.6° | 63.1° |
| N8 | C7 | C6 | N5 | 44.6° | 53.9° |
| N8 | C7 | C6 | H61 | 76.1° | 65.9° |
| N8 | C7 | C6 | H62 | 165.3° | 173.7° |
| N8 | C7 | H72 | H71 | 118.2° | 120.1° |
| C7 | N8 | C9 | H92 | 57.4° | 176.9° |
| C7 | N8 | C9 | H91 | 177.3° | 56.9° |
| C6 | C7 | N8 | C9 | 58.1° | 63.1° |
| C7 | C6 | N5 | H61 | 120.7° | 119.8° |
| C7 | C6 | N5 | H62 | 120.7° | 119.9° |
| C7 | C6 | N5 | C10 | 34.9° | 51.2° |
| C7 | C6 | N5 | C3 | 145.1° | 128.8° |
| C7 | C6 | H61 | H62 | 117.8° | 120.6° |
| C6 | C7 | H72 | H71 | 118.3° | 120.0° |
| CL32 | C14 | C13 | H131 | 0.2° | 0.1° |
| N8 | C9 | C10 | H92 | 120.1° | 120.0° |
| N8 | C9 | C10 | H91 | 120.1° | 119.9° |
| N8 | C9 | C10 | N5 | 55.8° | 53.8° |
| C9 | N8 | C7 | H72 | 178.7° | 56.9° |
| C9 | N8 | C7 | H71 | 62.4° | 177.0° |
| N8 | C9 | C10 | H101 | 176.5° | 173.5° |
| N8 | C9 | C10 | H102 | 65.0° | 66.1° |
| N8 | C9 | H92 | H91 | 119.9° | 120.0° |
| C9 | C10 | N5 | C6 | 41.2° | 51.2° |
| C9 | C10 | N5 | H101 | 120.7° | 119.7° |
| C9 | C10 | N5 | H102 | 120.7° | 119.8° |
| C9 | C10 | N5 | C3 | 138.9° | 128.8° |
| C9 | C10 | H101 | H102 | 117.8° | 120.4° |
| C10 | C9 | H92 | H91 | 119.9° | 120.1° |
| C6 | N5 | C10 | C3 | 180.0° | 180.0° |
| C6 | N5 | C3 | C2 | 2.0° | 180.0° |
| C6 | N5 | C3 | O4 | 179.6° | 0.0° |
| N5 | C6 | H61 | H62 | 117.9° | 120.3° |
| N5 | C6 | C7 | H72 | 165.1° | 66.1° |
| N5 | C6 | C7 | H71 | 76.0° | 173.8° |
| C6 | N5 | C10 | H101 | 161.9° | 170.8° |
| C6 | N5 | C10 | H102 | 79.6° | 68.6° |
| C10 | N5 | C3 | C2 | 178.0° | 0.0° |
| C10 | N5 | C3 | O4 | 0.4° | 179.9° |
| C10 | N5 | C6 | H61 | 85.8° | 68.6° |
| C10 | N5 | C6 | H62 | 155.6° | 171.1° |
| N5 | C10 | H101 | H102 | 117.8° | 120.6° |
| N5 | C10 | C9 | H92 | 64.3° | 173.8° |
| N5 | C10 | C9 | H91 | 175.8° | 66.1° |
| N5 | C3 | C2 | O4 | 177.5° | 180.0° |
| N5 | C3 | C2 | C1 | 175.6° | 180.0° |
| C3 | N5 | C6 | H61 | 94.2° | 111.4° |
| C3 | N5 | C6 | H62 | 24.4° | 8.9° |
| C3 | N5 | C10 | H101 | 18.2° | 9.2° |
| C3 | N5 | C10 | H102 | 100.4° | 111.4° |
| N5 | C3 | C2 | H2 | 61.8° | 60.0° |
| N5 | C3 | C2 | H21 | 53.1° | 60.0° |
| C3 | C2 | C1 | H2 | 122.5° | 119.9° |
| C3 | C2 | C1 | H21 | 122.6° | 119.9° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H12 | 60.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 180.0° |
| C3 | C2 | H2 | H21 | 111.4° | 120.0° |
| O4 | C3 | C2 | C1 | 6.9° | 0.0° |
| O4 | C3 | C2 | H2 | 115.6° | 119.9° |
| O4 | C3 | C2 | H21 | 129.5° | 120.0° |
| C2 | C1 | H1 | H12 | 120.0° | 120.1° |
| C2 | C1 | H1 | H11 | 120.0° | 119.9° |
| C2 | C1 | H12 | H11 | 120.0° | 120.0° |
| C1 | C2 | H2 | H21 | 111.4° | 120.1° |
| H61 | C6 | C7 | H72 | 44.4° | 174.1° |
| H61 | C6 | C7 | H71 | 163.3° | 54.1° |
| H62 | C6 | C7 | H72 | 74.1° | 53.7° |
| H62 | C6 | C7 | H71 | 44.7° | 66.4° |
| H101 | C10 | C9 | H92 | 56.4° | 66.5° |
| H101 | C10 | C9 | H91 | 63.5° | 53.6° |
| H102 | C10 | C9 | H92 | 175.0° | 54.0° |
| H102 | C10 | C9 | H91 | 55.1° | 174.0° |
| H241 | C24 | C23 | H231 | 0.3° | 0.1° |
| H1 | C1 | H12 | H11 | 119.9° | 120.0° |
| H1 | C1 | C2 | H2 | 57.5° | 59.9° |
| H1 | C1 | C2 | H21 | 57.5° | 180.0° |
| H12 | C1 | C2 | H2 | 177.5° | 180.0° |
| H12 | C1 | C2 | H21 | 62.6° | 59.9° |
| H11 | C1 | C2 | H2 | 62.5° | 60.0° |
| H11 | C1 | C2 | H21 | 177.5° | 60.1° |
