D23
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.46Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.46Å | Aromatic |
| C2 | N7 | sing | 1.40Å | 1.39Å | |
| C3 | C4 | doub | 1.38Å | 1.45Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.46Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.49Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C8 | sing | 1.48Å | 1.52Å | Aromatic |
| N7 | HN71 | sing | 0.97Å | 1.02Å | |
| N7 | HN72 | sing | 0.97Å | 1.02Å | |
| C8 | C9 | sing | 1.40Å | 1.48Å | Aromatic |
| C8 | C13 | doub | 1.38Å | 1.51Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.44Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.40Å | 1.46Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.42Å | 1.52Å | Aromatic |
| C11 | N14 | sing | 1.34Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.47Å | Aromatic |
| C12 | C17 | sing | 1.42Å | 1.48Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| N14 | C15 | doub | 1.31Å | 1.36Å | Aromatic |
| C15 | N16 | sing | 1.32Å | 1.37Å | Aromatic |
| C15 | C23 | sing | 1.51Å | 1.49Å | |
| N16 | C17 | doub | 1.33Å | 1.38Å | Aromatic |
| C17 | N18 | sing | 1.38Å | 1.44Å | |
| N18 | C19 | sing | 1.47Å | 1.49Å | |
| N18 | H18 | sing | 0.97Å | 1.02Å | |
| C19 | C20 | sing | 1.53Å | 1.56Å | |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| C19 | C22 | sing | 1.53Å | 1.55Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.11Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.12Å | |
| C23 | F24 | sing | 1.40Å | 1.31Å | |
| C23 | F25 | sing | 1.40Å | 1.33Å | |
| C23 | F26 | sing | 1.40Å | 1.29Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.6° | 119.8° |
| C2 | C1 | H1 | 120.2° | 120.1° |
| C1 | C2 | C3 | 124.4° | 120.0° |
| C1 | C2 | N7 | 116.1° | 120.0° |
| C6 | C1 | H1 | 120.2° | 120.1° |
| C1 | C6 | C5 | 114.9° | 119.8° |
| C1 | C6 | C8 | 121.7° | 120.1° |
| C3 | C2 | N7 | 119.5° | 120.0° |
| C2 | C3 | C4 | 117.6° | 120.1° |
| C2 | C3 | H3 | 121.6° | 119.9° |
| C2 | N7 | HN71 | 116.1° | 119.9° |
| C2 | N7 | HN72 | 109.8° | 120.0° |
| C4 | C3 | H3 | 120.8° | 119.9° |
| C3 | C4 | C5 | 117.6° | 120.2° |
| C3 | C4 | H4 | 121.0° | 119.9° |
| C5 | C4 | H4 | 121.4° | 119.9° |
| C4 | C5 | C6 | 125.9° | 120.0° |
| C4 | C5 | H5 | 116.0° | 120.0° |
| C6 | C5 | H5 | 118.1° | 120.0° |
| C5 | C6 | C8 | 123.3° | 120.0° |
| C6 | C8 | C9 | 118.1° | 119.7° |
| C6 | C8 | C13 | 124.7° | 119.8° |
| HN71 | N7 | HN72 | 109.8° | 120.0° |
| C9 | C8 | C13 | 117.1° | 120.5° |
| C8 | C9 | C10 | 122.0° | 120.9° |
| C8 | C9 | H9 | 120.4° | 119.5° |
| C8 | C13 | C12 | 123.0° | 119.4° |
| C8 | C13 | H13 | 119.8° | 120.3° |
| C10 | C9 | H9 | 117.5° | 119.6° |
| C9 | C10 | C11 | 119.9° | 119.9° |
| C9 | C10 | H10 | 119.4° | 120.1° |
| C11 | C10 | H10 | 120.7° | 120.0° |
| C10 | C11 | C12 | 121.8° | 119.6° |
| C10 | C11 | N14 | 120.8° | 121.8° |
| C12 | C11 | N14 | 117.3° | 118.6° |
| C11 | C12 | C13 | 116.1° | 119.8° |
| C11 | C12 | C17 | 114.8° | 118.2° |
| C11 | N14 | C15 | 123.5° | 120.5° |
| C13 | C12 | C17 | 129.2° | 122.0° |
| C12 | C13 | H13 | 117.2° | 120.3° |
| C12 | C17 | N16 | 122.8° | 118.2° |
| C12 | C17 | N18 | 129.1° | 120.9° |
| N14 | C15 | N16 | 122.7° | 123.0° |
| N14 | C15 | C23 | 117.5° | 118.5° |
| N16 | C15 | C23 | 119.7° | 118.5° |
| C15 | N16 | C17 | 118.9° | 121.5° |
| C15 | C23 | F24 | 107.9° | 109.5° |
| C15 | C23 | F25 | 109.9° | 109.5° |
| C15 | C23 | F26 | 105.3° | 109.5° |
| N16 | C17 | N18 | 108.1° | 120.9° |
| C17 | N18 | C19 | 141.7° | 120.0° |
| C17 | N18 | H18 | 101.3° | 120.0° |
| C19 | N18 | H18 | 101.3° | 120.0° |
| N18 | C19 | C20 | 108.3° | 109.4° |
| N18 | C19 | C21 | 109.6° | 109.5° |
| N18 | C19 | C22 | 108.2° | 109.5° |
| C20 | C19 | C21 | 107.4° | 109.5° |
| C20 | C19 | C22 | 113.0° | 109.5° |
| C19 | C20 | H201 | 108.3° | 109.5° |
| C19 | C20 | H202 | 112.7° | 109.4° |
| C19 | C20 | H203 | 112.7° | 109.4° |
| C21 | C19 | C22 | 110.2° | 109.5° |
| C19 | C21 | H211 | 109.6° | 109.5° |
| C19 | C21 | H212 | 112.2° | 109.5° |
| C19 | C21 | H213 | 112.2° | 109.5° |
| C19 | C22 | H221 | 108.2° | 109.5° |
| C19 | C22 | H222 | 112.7° | 109.5° |
| C19 | C22 | H223 | 112.7° | 109.5° |
| H201 | C20 | H202 | 112.6° | 109.5° |
| H201 | C20 | H203 | 112.6° | 109.5° |
| H202 | C20 | H203 | 97.8° | 109.4° |
| H211 | C21 | H212 | 112.1° | 109.5° |
| H211 | C21 | H213 | 112.2° | 109.4° |
| H212 | C21 | H213 | 98.3° | 109.5° |
| H221 | C22 | H222 | 112.7° | 109.5° |
| H221 | C22 | H223 | 112.7° | 109.4° |
| H222 | C22 | H223 | 97.8° | 109.4° |
| F24 | C23 | F25 | 111.3° | 109.5° |
| F24 | C23 | F26 | 110.9° | 109.4° |
| F25 | C23 | F26 | 111.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | N7 | 178.3° | 179.7° |
| C1 | C2 | C3 | C4 | 2.6° | 0.3° |
| C1 | C2 | C3 | H3 | 177.4° | 179.7° |
| C2 | C1 | C6 | C5 | 1.4° | 0.5° |
| C2 | C1 | C6 | C8 | 176.8° | 179.7° |
| C1 | C2 | N7 | HN71 | 180.0° | 179.7° |
| C1 | C2 | N7 | HN72 | 54.7° | 0.2° |
| C6 | C1 | C2 | C3 | 1.2° | 0.5° |
| C6 | C1 | C2 | N7 | 177.2° | 179.7° |
| C1 | C6 | C5 | C4 | 2.8° | 0.2° |
| C1 | C6 | C5 | C8 | 178.2° | 179.8° |
| C1 | C6 | C5 | H5 | 177.2° | 179.8° |
| C1 | C6 | C8 | C9 | 143.3° | 39.9° |
| C1 | C6 | C8 | C13 | 40.6° | 140.0° |
| H1 | C1 | C2 | C3 | 178.8° | 179.9° |
| H1 | C1 | C2 | N7 | 2.8° | 0.2° |
| H1 | C1 | C6 | C5 | 178.6° | 180.0° |
| H1 | C1 | C6 | C8 | 3.2° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C2 | C3 | C4 | H4 | 178.8° | 180.0° |
| C3 | C2 | N7 | HN71 | 1.5° | 0.0° |
| C3 | C2 | N7 | HN72 | 123.8° | 180.0° |
| N7 | C2 | C3 | C4 | 175.7° | 180.0° |
| N7 | C2 | C3 | H3 | 4.2° | 0.0° |
| C2 | N7 | HN71 | HN72 | 125.3° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.0° |
| C3 | C4 | C5 | H5 | 178.5° | 180.0° |
| H3 | C3 | C4 | C5 | 178.8° | 180.0° |
| H3 | C3 | C4 | H4 | 1.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C8 | 175.4° | 180.0° |
| H4 | C4 | C5 | C6 | 178.5° | 180.0° |
| H4 | C4 | C5 | H5 | 1.5° | 0.0° |
| C5 | C6 | C8 | C9 | 34.8° | 140.3° |
| C5 | C6 | C8 | C13 | 141.3° | 39.8° |
| H5 | C5 | C6 | C8 | 4.6° | 0.0° |
| C6 | C8 | C9 | C13 | 176.4° | 180.0° |
| C6 | C8 | C9 | C10 | 175.1° | 179.9° |
| C6 | C8 | C9 | H9 | 4.9° | 0.0° |
| C6 | C8 | C13 | C12 | 175.5° | 179.8° |
| C6 | C8 | C13 | H13 | 4.6° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.9° | 0.1° |
| C8 | C9 | C10 | H10 | 179.1° | 180.0° |
| C9 | C8 | C13 | C12 | 0.7° | 0.3° |
| C9 | C8 | C13 | H13 | 179.2° | 180.0° |
| C13 | C8 | C9 | C10 | 1.3° | 0.1° |
| C13 | C8 | C9 | H9 | 178.7° | 180.0° |
| C8 | C13 | C12 | C11 | 0.2° | 0.6° |
| C8 | C13 | C12 | H13 | 180.0° | 179.7° |
| C8 | C13 | C12 | C17 | 179.3° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.2° |
| C9 | C10 | C11 | N14 | 179.8° | 180.0° |
| H9 | C9 | C10 | C11 | 179.0° | 180.0° |
| H9 | C9 | C10 | H10 | 1.0° | 0.1° |
| C10 | C11 | C12 | N14 | 179.8° | 179.8° |
| C10 | C11 | C12 | C13 | 0.6° | 0.5° |
| C10 | C11 | C12 | C17 | 179.8° | 179.7° |
| C10 | C11 | N14 | C15 | 179.8° | 180.0° |
| H10 | C10 | C11 | C12 | 180.0° | 179.7° |
| H10 | C10 | C11 | N14 | 0.2° | 0.0° |
| C11 | C12 | C13 | C17 | 179.1° | 179.2° |
| C11 | C12 | C13 | H13 | 179.9° | 179.7° |
| C12 | C11 | N14 | C15 | 0.0° | 0.2° |
| C11 | C12 | C17 | N16 | 0.1° | 0.5° |
| C11 | C12 | C17 | N18 | 177.0° | 179.7° |
| N14 | C11 | C12 | C13 | 179.6° | 179.7° |
| N14 | C11 | C12 | C17 | 0.4° | 0.5° |
| C11 | N14 | C15 | N16 | 0.6° | 0.1° |
| C11 | N14 | C15 | C23 | 176.0° | 180.0° |
| C13 | C12 | C17 | N16 | 179.2° | 179.7° |
| C13 | C12 | C17 | N18 | 3.9° | 0.5° |
| C17 | C12 | C13 | H13 | 0.7° | 0.5° |
| C12 | C17 | N16 | C15 | 0.5° | 0.2° |
| C12 | C17 | N16 | N18 | 177.5° | 179.8° |
| C12 | C17 | N18 | C19 | 165.8° | 179.7° |
| C12 | C17 | N18 | H18 | 40.6° | 0.3° |
| N14 | C15 | N16 | C23 | 176.5° | 179.9° |
| N14 | C15 | N16 | C17 | 0.9° | 0.1° |
| N14 | C15 | C23 | F24 | 137.3° | 75.1° |
| N14 | C15 | C23 | F25 | 15.7° | 44.9° |
| N14 | C15 | C23 | F26 | 104.2° | 165.0° |
| C15 | N16 | C17 | N18 | 176.9° | 180.0° |
| N16 | C15 | C23 | F24 | 39.4° | 105.0° |
| N16 | C15 | C23 | F25 | 161.0° | 135.0° |
| N16 | C15 | C23 | F26 | 79.0° | 14.9° |
| C23 | C15 | N16 | C17 | 175.6° | 180.0° |
| C15 | C23 | F24 | F25 | 120.7° | 120.0° |
| C15 | C23 | F24 | F26 | 114.9° | 120.0° |
| C15 | C23 | F25 | F26 | 116.3° | 120.1° |
| N16 | C17 | N18 | C19 | 11.5° | 0.1° |
| N16 | C17 | N18 | H18 | 136.7° | 180.0° |
| C17 | N18 | C19 | H18 | 125.2° | 180.0° |
| C17 | N18 | C19 | C20 | 54.6° | 60.0° |
| C17 | N18 | C19 | C21 | 62.3° | 60.0° |
| C17 | N18 | C19 | C22 | 177.4° | 180.0° |
| N18 | C19 | C20 | C21 | 118.3° | 120.0° |
| N18 | C19 | C20 | C22 | 119.9° | 120.0° |
| N18 | C19 | C21 | C22 | 119.0° | 120.0° |
| N18 | C19 | C20 | H201 | 180.0° | 60.0° |
| N18 | C19 | C20 | H202 | 54.7° | 60.1° |
| N18 | C19 | C20 | H203 | 54.7° | 180.0° |
| N18 | C19 | C21 | H211 | 180.0° | 180.0° |
| N18 | C19 | C21 | H212 | 54.8° | 60.0° |
| N18 | C19 | C21 | H213 | 54.7° | 60.0° |
| N18 | C19 | C22 | H221 | 180.0° | 60.0° |
| N18 | C19 | C22 | H222 | 54.8° | 60.0° |
| N18 | C19 | C22 | H223 | 54.8° | 180.0° |
| H18 | N18 | C19 | C20 | 70.6° | 120.0° |
| H18 | N18 | C19 | C21 | 172.5° | 120.0° |
| H18 | N18 | C19 | C22 | 52.2° | 0.0° |
| C20 | C19 | C21 | C22 | 123.6° | 120.0° |
| C19 | C20 | H201 | H202 | 125.3° | 120.0° |
| C19 | C20 | H201 | H203 | 125.3° | 120.0° |
| C19 | C20 | H202 | H203 | 118.6° | 119.9° |
| C20 | C19 | C21 | H211 | 62.5° | 60.0° |
| C20 | C19 | C21 | H212 | 62.7° | 180.0° |
| C20 | C19 | C21 | H213 | 172.2° | 59.9° |
| C20 | C19 | C22 | H221 | 60.0° | 60.0° |
| C20 | C19 | C22 | H222 | 174.7° | 180.0° |
| C20 | C19 | C22 | H223 | 65.2° | 60.0° |
| C21 | C19 | C20 | H201 | 61.7° | 60.0° |
| C21 | C19 | C20 | H202 | 173.0° | 180.0° |
| C21 | C19 | C20 | H203 | 63.6° | 60.1° |
| C19 | C21 | H211 | H212 | 125.3° | 120.0° |
| C19 | C21 | H211 | H213 | 125.3° | 120.0° |
| C19 | C21 | H212 | H213 | 118.1° | 120.1° |
| C21 | C19 | C22 | H221 | 60.2° | 180.0° |
| C21 | C19 | C22 | H222 | 65.1° | 60.0° |
| C21 | C19 | C22 | H223 | 174.6° | 60.0° |
| C22 | C19 | C20 | H201 | 60.1° | 180.0° |
| C22 | C19 | C20 | H202 | 65.2° | 59.9° |
| C22 | C19 | C20 | H203 | 174.6° | 60.0° |
| C22 | C19 | C21 | H211 | 61.1° | 60.0° |
| C22 | C19 | C21 | H212 | 173.7° | 60.0° |
| C22 | C19 | C21 | H213 | 64.2° | 180.0° |
| C19 | C22 | H221 | H222 | 125.2° | 120.0° |
| C19 | C22 | H221 | H223 | 125.2° | 120.0° |
| C19 | C22 | H222 | H223 | 118.7° | 120.0° |
| H201 | C20 | H202 | H203 | 118.5° | 120.1° |
| H211 | C21 | H212 | H213 | 118.1° | 119.9° |
| H221 | C22 | H222 | H223 | 118.6° | 119.9° |
| F24 | C23 | F25 | F26 | 124.2° | 120.0° |
