DAX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| C1 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C12 | sing | 1.47Å | 1.43Å | Aromatic |
| C4 | CD1 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | BR | sing | 1.89Å | 1.91Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C13 | sing | 1.41Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | N9 | sing | 1.38Å | 1.36Å | |
| C9 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C13 | doub | 1.41Å | 1.42Å | Aromatic |
| N9 | H91 | sing | 0.97Å | 1.02Å | |
| N9 | H92 | sing | 0.97Å | 1.02Å | |
| N10 | C12 | sing | 1.33Å | 1.32Å | Aromatic |
| N10 | C14 | doub | 1.33Å | 1.35Å | Aromatic |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C11 | C12 | doub | 1.42Å | 1.44Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.43Å | Aromatic |
| CD1 | OD1 | doub | 1.22Å | 1.25Å | |
| CD1 | ND1 | sing | 1.35Å | 1.30Å | |
| ND1 | CD2 | sing | 1.47Å | 1.41Å | |
| ND1 | HD1 | sing | 0.97Å | 1.02Å | |
| CD2 | CD3 | sing | 1.53Å | 1.55Å | |
| CD2 | HD21 | sing | 1.09Å | 1.11Å | |
| CD2 | HD22 | sing | 1.09Å | 1.11Å | |
| CD3 | ND2 | sing | 1.47Å | 1.48Å | |
| CD3 | HD31 | sing | 1.09Å | 1.12Å | |
| CD3 | HD32 | sing | 1.09Å | 1.12Å | |
| ND2 | CD7 | sing | 1.47Å | 1.52Å | |
| ND2 | CD8 | sing | 1.47Å | 1.45Å | |
| ND2 | HD2 | sing | 1.01Å | 1.02Å | |
| CD7 | HD71 | sing | 1.09Å | 1.11Å | |
| CD7 | HD72 | sing | 1.09Å | 1.12Å | |
| CD7 | HD73 | sing | 1.09Å | 1.11Å | |
| CD8 | HD81 | sing | 1.09Å | 1.11Å | |
| CD8 | HD82 | sing | 1.09Å | 1.12Å | |
| CD8 | HD83 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C11 | 120.2° | 120.7° |
| C2 | C1 | H1 | 119.4° | 119.6° |
| C1 | C2 | C3 | 118.5° | 121.7° |
| C1 | C2 | H2 | 120.5° | 119.1° |
| C11 | C1 | H1 | 120.4° | 119.6° |
| C1 | C11 | C9 | 125.5° | 121.0° |
| C1 | C11 | C12 | 120.6° | 119.7° |
| C3 | C2 | H2 | 121.1° | 119.2° |
| C2 | C3 | C4 | 124.0° | 120.7° |
| C2 | C3 | H3 | 119.0° | 119.6° |
| C4 | C3 | H3 | 117.0° | 119.7° |
| C3 | C4 | C12 | 118.4° | 118.8° |
| C3 | C4 | CD1 | 117.8° | 120.6° |
| C12 | C4 | CD1 | 123.7° | 120.6° |
| C4 | C12 | N10 | 120.2° | 120.6° |
| C4 | C12 | C11 | 118.2° | 118.3° |
| C4 | CD1 | OD1 | 102.5° | 120.0° |
| C4 | CD1 | ND1 | 123.7° | 120.0° |
| C6 | C5 | C14 | 119.7° | 119.9° |
| C6 | C5 | BR | 116.8° | 120.1° |
| C5 | C6 | C7 | 120.1° | 121.1° |
| C5 | C6 | H6 | 119.2° | 119.5° |
| C14 | C5 | BR | 123.5° | 120.1° |
| C5 | C14 | N10 | 122.6° | 120.4° |
| C5 | C14 | C13 | 118.4° | 118.9° |
| C7 | C6 | H6 | 120.7° | 119.5° |
| C6 | C7 | C8 | 123.1° | 120.9° |
| C6 | C7 | H7 | 119.0° | 119.6° |
| C8 | C7 | H7 | 118.0° | 119.5° |
| C7 | C8 | C13 | 116.9° | 119.7° |
| C7 | C8 | H8 | 121.2° | 120.2° |
| C13 | C8 | H8 | 121.9° | 120.1° |
| C8 | C13 | C9 | 122.9° | 120.9° |
| C8 | C13 | C14 | 121.7° | 119.7° |
| N9 | C9 | C11 | 119.7° | 121.1° |
| N9 | C9 | C13 | 115.3° | 121.2° |
| C9 | N9 | H91 | 119.7° | 120.1° |
| C9 | N9 | H92 | 108.5° | 120.0° |
| C11 | C9 | C13 | 124.9° | 117.8° |
| C9 | C11 | C12 | 113.8° | 119.2° |
| C9 | C13 | C14 | 115.4° | 119.4° |
| H91 | N9 | H92 | 108.5° | 119.9° |
| C12 | N10 | C14 | 124.9° | 121.8° |
| C12 | N10 | H10 | 116.4° | 119.1° |
| N10 | C12 | C11 | 121.3° | 121.0° |
| C14 | N10 | H10 | 118.7° | 119.1° |
| N10 | C14 | C13 | 119.0° | 120.7° |
| OD1 | CD1 | ND1 | 119.7° | 120.0° |
| CD1 | ND1 | CD2 | 134.4° | 120.0° |
| CD1 | ND1 | HD1 | 107.6° | 120.0° |
| CD2 | ND1 | HD1 | 118.0° | 120.0° |
| ND1 | CD2 | CD3 | 105.7° | 109.5° |
| ND1 | CD2 | HD21 | 113.6° | 109.5° |
| ND1 | CD2 | HD22 | 113.6° | 109.5° |
| CD3 | CD2 | HD21 | 113.7° | 109.5° |
| CD3 | CD2 | HD22 | 113.6° | 109.5° |
| CD2 | CD3 | ND2 | 98.6° | 109.5° |
| CD2 | CD3 | HD31 | 116.4° | 109.5° |
| CD2 | CD3 | HD32 | 116.4° | 109.5° |
| HD21 | CD2 | HD22 | 96.9° | 109.4° |
| ND2 | CD3 | HD31 | 116.4° | 109.5° |
| ND2 | CD3 | HD32 | 116.4° | 109.5° |
| CD3 | ND2 | CD7 | 101.4° | 109.5° |
| CD3 | ND2 | CD8 | 111.1° | 109.5° |
| CD3 | ND2 | HD2 | 112.8° | 109.4° |
| HD31 | CD3 | HD32 | 93.9° | 109.4° |
| CD7 | ND2 | CD8 | 107.0° | 109.5° |
| CD7 | ND2 | HD2 | 116.6° | 109.5° |
| ND2 | CD7 | HD71 | 101.4° | 109.4° |
| ND2 | CD7 | HD72 | 115.3° | 109.5° |
| ND2 | CD7 | HD73 | 115.3° | 109.5° |
| CD8 | ND2 | HD2 | 107.8° | 109.4° |
| ND2 | CD8 | HD81 | 111.1° | 109.5° |
| ND2 | CD8 | HD82 | 111.6° | 109.5° |
| ND2 | CD8 | HD83 | 111.6° | 109.4° |
| HD71 | CD7 | HD72 | 115.3° | 109.5° |
| HD71 | CD7 | HD73 | 115.4° | 109.5° |
| HD72 | CD7 | HD73 | 95.1° | 109.5° |
| HD81 | CD8 | HD82 | 111.7° | 109.5° |
| HD81 | CD8 | HD83 | 111.6° | 109.5° |
| HD82 | CD8 | HD83 | 98.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C11 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.1° | 0.1° |
| C1 | C2 | C3 | H3 | 177.9° | 179.9° |
| C2 | C1 | C11 | C9 | 175.3° | 180.0° |
| C2 | C1 | C11 | C12 | 3.1° | 0.3° |
| C11 | C1 | C2 | C3 | 0.6° | 0.1° |
| C11 | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C11 | C12 | C4 | 2.9° | 0.6° |
| C1 | C11 | C9 | N9 | 1.0° | 0.0° |
| C1 | C11 | C9 | C12 | 178.5° | 179.7° |
| C1 | C11 | C9 | C13 | 177.3° | 180.0° |
| C1 | C11 | C12 | N10 | 176.8° | 179.6° |
| H1 | C1 | C2 | C3 | 179.4° | 180.0° |
| H1 | C1 | C2 | H2 | 0.6° | 0.0° |
| H1 | C1 | C11 | C9 | 4.7° | 0.0° |
| H1 | C1 | C11 | C12 | 177.0° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C12 | 2.1° | 0.3° |
| C2 | C3 | C4 | CD1 | 179.1° | 180.0° |
| H2 | C2 | C3 | C4 | 178.0° | 180.0° |
| H2 | C2 | C3 | H3 | 2.0° | 0.0° |
| C3 | C4 | C12 | CD1 | 176.8° | 179.7° |
| C3 | C4 | C12 | N10 | 174.3° | 179.6° |
| C3 | C4 | C12 | C11 | 0.4° | 0.6° |
| C3 | C4 | CD1 | OD1 | 167.3° | 174.2° |
| C3 | C4 | CD1 | ND1 | 28.0° | 5.8° |
| H3 | C3 | C4 | C12 | 177.9° | 179.7° |
| H3 | C3 | C4 | CD1 | 0.9° | 0.0° |
| C4 | C12 | C11 | C9 | 175.6° | 179.7° |
| C4 | C12 | N10 | C11 | 173.7° | 179.0° |
| C4 | C12 | N10 | C14 | 177.8° | 179.7° |
| C4 | C12 | N10 | H10 | 2.2° | 0.7° |
| C12 | C4 | CD1 | OD1 | 9.6° | 6.0° |
| C12 | C4 | CD1 | ND1 | 148.8° | 173.9° |
| CD1 | C4 | C12 | N10 | 2.5° | 0.6° |
| CD1 | C4 | C12 | C11 | 176.4° | 179.7° |
| C4 | CD1 | OD1 | ND1 | 141.3° | 179.9° |
| C4 | CD1 | ND1 | CD2 | 25.1° | 180.0° |
| C4 | CD1 | ND1 | HD1 | 154.9° | 0.1° |
| C6 | C5 | C14 | BR | 177.7° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.7° | 0.1° |
| C5 | C6 | C7 | H7 | 178.3° | 180.0° |
| C6 | C5 | C14 | N10 | 177.4° | 180.0° |
| C6 | C5 | C14 | C13 | 1.4° | 0.0° |
| C14 | C5 | C6 | C7 | 2.0° | 0.1° |
| C14 | C5 | C6 | H6 | 177.9° | 180.0° |
| C5 | C14 | C13 | C8 | 0.4° | 0.0° |
| C5 | C14 | C13 | C9 | 178.7° | 180.0° |
| C5 | C14 | N10 | C12 | 172.4° | 179.7° |
| C5 | C14 | N10 | C13 | 178.8° | 180.0° |
| C5 | C14 | N10 | H10 | 7.6° | 0.1° |
| BR | C5 | C6 | C7 | 175.8° | 180.0° |
| BR | C5 | C6 | H6 | 4.2° | 0.0° |
| BR | C5 | C14 | N10 | 4.9° | 0.0° |
| BR | C5 | C14 | C13 | 176.3° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C13 | 0.7° | 0.1° |
| C6 | C7 | C8 | H8 | 179.3° | 180.0° |
| H6 | C6 | C7 | C8 | 178.3° | 180.0° |
| H6 | C6 | C7 | H7 | 1.7° | 0.0° |
| C7 | C8 | C13 | H8 | 180.0° | 179.9° |
| C7 | C8 | C13 | C9 | 178.9° | 179.9° |
| C7 | C8 | C13 | C14 | 0.0° | 0.0° |
| H7 | C7 | C8 | C13 | 179.3° | 180.0° |
| H7 | C7 | C8 | H8 | 0.7° | 0.1° |
| C8 | C13 | C9 | N9 | 3.2° | 0.1° |
| C8 | C13 | C9 | C11 | 175.1° | 180.0° |
| C8 | C13 | C9 | C14 | 179.0° | 179.9° |
| C8 | C13 | C14 | N10 | 178.5° | 180.0° |
| H8 | C8 | C13 | C9 | 1.1° | 0.0° |
| H8 | C8 | C13 | C14 | 180.0° | 179.9° |
| N9 | C9 | C11 | C13 | 178.3° | 180.0° |
| C9 | N9 | H91 | H92 | 125.2° | 179.9° |
| N9 | C9 | C11 | C12 | 177.4° | 179.7° |
| N9 | C9 | C13 | C14 | 177.7° | 180.0° |
| C11 | C9 | N9 | H91 | 180.0° | 0.0° |
| C11 | C9 | N9 | H92 | 54.8° | 180.0° |
| C9 | C11 | C12 | N10 | 1.8° | 0.7° |
| C11 | C9 | C13 | C14 | 3.9° | 0.0° |
| C13 | C9 | N9 | H91 | 1.6° | 180.0° |
| C13 | C9 | N9 | H92 | 123.7° | 0.1° |
| C9 | C13 | C14 | N10 | 2.5° | 0.0° |
| C13 | C9 | C11 | C12 | 4.2° | 0.3° |
| C12 | N10 | C14 | H10 | 180.0° | 179.6° |
| C12 | N10 | C14 | C13 | 8.8° | 0.3° |
| C14 | N10 | C12 | C11 | 8.5° | 0.7° |
| H10 | N10 | C12 | C11 | 171.5° | 179.7° |
| H10 | N10 | C14 | C13 | 171.2° | 179.9° |
| OD1 | CD1 | ND1 | CD2 | 157.9° | 0.1° |
| OD1 | CD1 | ND1 | HD1 | 22.1° | 180.0° |
| CD1 | ND1 | CD2 | HD1 | 180.0° | 179.9° |
| CD1 | ND1 | CD2 | CD3 | 151.9° | 179.9° |
| CD1 | ND1 | CD2 | HD21 | 82.8° | 60.0° |
| CD1 | ND1 | CD2 | HD22 | 26.6° | 59.9° |
| ND1 | CD2 | CD3 | HD21 | 125.2° | 120.0° |
| ND1 | CD2 | CD3 | HD22 | 125.2° | 120.0° |
| ND1 | CD2 | HD21 | HD22 | 119.5° | 120.0° |
| ND1 | CD2 | CD3 | ND2 | 150.4° | 180.0° |
| ND1 | CD2 | CD3 | HD31 | 84.3° | 60.0° |
| ND1 | CD2 | CD3 | HD32 | 25.1° | 60.0° |
| HD1 | ND1 | CD2 | CD3 | 28.1° | 0.0° |
| HD1 | ND1 | CD2 | HD21 | 97.2° | 120.1° |
| HD1 | ND1 | CD2 | HD22 | 153.3° | 120.0° |
| CD3 | CD2 | HD21 | HD22 | 119.6° | 120.0° |
| CD2 | CD3 | ND2 | HD31 | 125.3° | 120.0° |
| CD2 | CD3 | ND2 | HD32 | 125.3° | 120.0° |
| CD2 | CD3 | HD31 | HD32 | 122.2° | 120.0° |
| CD2 | CD3 | ND2 | CD7 | 8.1° | 175.0° |
| CD2 | CD3 | ND2 | CD8 | 121.5° | 65.0° |
| CD2 | CD3 | ND2 | HD2 | 117.4° | 55.0° |
| HD21 | CD2 | CD3 | ND2 | 25.2° | 60.0° |
| HD21 | CD2 | CD3 | HD31 | 150.5° | 180.0° |
| HD21 | CD2 | CD3 | HD32 | 100.1° | 60.0° |
| HD22 | CD2 | CD3 | ND2 | 84.4° | 60.0° |
| HD22 | CD2 | CD3 | HD31 | 40.9° | 60.0° |
| HD22 | CD2 | CD3 | HD32 | 150.4° | 180.0° |
| ND2 | CD3 | HD31 | HD32 | 122.2° | 120.0° |
| CD3 | ND2 | CD7 | CD8 | 116.5° | 120.0° |
| CD3 | ND2 | CD7 | HD2 | 122.9° | 120.0° |
| CD3 | ND2 | CD8 | HD2 | 124.0° | 119.9° |
| CD3 | ND2 | CD7 | HD71 | 180.0° | 180.0° |
| CD3 | ND2 | CD7 | HD72 | 54.7° | 60.0° |
| CD3 | ND2 | CD7 | HD73 | 54.7° | 60.0° |
| CD3 | ND2 | CD8 | HD81 | 180.0° | 59.9° |
| CD3 | ND2 | CD8 | HD82 | 54.7° | 180.0° |
| CD3 | ND2 | CD8 | HD83 | 54.7° | 60.1° |
| HD31 | CD3 | ND2 | CD7 | 117.2° | 65.0° |
| HD31 | CD3 | ND2 | CD8 | 3.8° | 55.1° |
| HD31 | CD3 | ND2 | HD2 | 117.3° | 175.0° |
| HD32 | CD3 | ND2 | CD7 | 133.4° | 55.0° |
| HD32 | CD3 | ND2 | CD8 | 113.2° | 175.0° |
| HD32 | CD3 | ND2 | HD2 | 7.9° | 65.0° |
| CD7 | ND2 | CD8 | HD2 | 126.2° | 120.0° |
| ND2 | CD7 | HD71 | HD72 | 125.2° | 120.0° |
| ND2 | CD7 | HD71 | HD73 | 125.3° | 120.0° |
| ND2 | CD7 | HD72 | HD73 | 121.1° | 120.0° |
| CD7 | ND2 | CD8 | HD81 | 70.2° | 180.0° |
| CD7 | ND2 | CD8 | HD82 | 55.1° | 59.9° |
| CD7 | ND2 | CD8 | HD83 | 164.6° | 60.0° |
| CD8 | ND2 | CD7 | HD71 | 63.6° | 60.0° |
| CD8 | ND2 | CD7 | HD72 | 171.2° | 180.0° |
| CD8 | ND2 | CD7 | HD73 | 61.8° | 60.0° |
| ND2 | CD8 | HD81 | HD82 | 125.3° | 120.1° |
| ND2 | CD8 | HD81 | HD83 | 125.2° | 120.0° |
| ND2 | CD8 | HD82 | HD83 | 117.5° | 119.9° |
| HD2 | ND2 | CD7 | HD71 | 57.1° | 60.0° |
| HD2 | ND2 | CD7 | HD72 | 68.1° | 60.0° |
| HD2 | ND2 | CD7 | HD73 | 177.6° | 180.0° |
| HD2 | ND2 | CD8 | HD81 | 56.0° | 60.0° |
| HD2 | ND2 | CD8 | HD82 | 178.7° | 60.1° |
| HD2 | ND2 | CD8 | HD83 | 69.3° | 180.0° |
| HD71 | CD7 | HD72 | HD73 | 121.2° | 120.1° |
| HD81 | CD8 | HD82 | HD83 | 117.5° | 120.0° |
