DA5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.45Å | Aromatic |
| C1 | C11 | sing | 1.41Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C12 | sing | 1.47Å | 1.42Å | Aromatic |
| C4 | CD1 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | C14 | sing | 1.41Å | 1.36Å | Aromatic |
| C5 | BR | sing | 1.89Å | 2.01Å | |
| C6 | C7 | sing | 1.39Å | 1.44Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.36Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | N9 | sing | 1.40Å | 1.36Å | |
| C9 | C11 | doub | 1.40Å | 1.33Å | Aromatic |
| C9 | C13 | sing | 1.40Å | 1.36Å | Aromatic |
| N9 | HN91 | sing | 1.01Å | 1.00Å | |
| N9 | HN92 | sing | 1.01Å | 1.00Å | |
| N9 | HN93 | sing | 1.01Å | 1.00Å | |
| N10 | C12 | doub | 1.32Å | 1.31Å | Aromatic |
| N10 | C14 | sing | 1.33Å | 1.41Å | Aromatic |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.47Å | 1.48Å | Aromatic |
| C13 | C14 | doub | 1.47Å | 1.38Å | Aromatic |
| CD1 | OD1 | doub | 1.22Å | 1.05Å | |
| CD1 | ND1 | sing | 1.35Å | 1.57Å | |
| ND1 | CD2 | sing | 1.47Å | 1.58Å | |
| ND1 | HND1 | sing | 0.97Å | 1.00Å | |
| CD2 | CD3 | sing | 1.53Å | 1.33Å | |
| CD2 | HD21 | sing | 1.09Å | 1.10Å | |
| CD2 | HD22 | sing | 1.09Å | 1.10Å | |
| CD3 | ND2 | sing | 1.47Å | 1.49Å | |
| CD3 | HD31 | sing | 1.09Å | 1.10Å | |
| CD3 | HD32 | sing | 1.09Å | 1.10Å | |
| ND2 | CD7 | sing | 1.47Å | 1.51Å | |
| ND2 | CD8 | sing | 1.47Å | 1.53Å | |
| CD7 | HD71 | sing | 1.09Å | 1.10Å | |
| CD7 | HD72 | sing | 1.09Å | 1.10Å | |
| CD7 | HD73 | sing | 1.09Å | 1.10Å | |
| CD8 | HD81 | sing | 1.09Å | 1.10Å | |
| CD8 | HD82 | sing | 1.09Å | 1.10Å | |
| CD8 | HD83 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C11 | 122.3° | 120.5° |
| C2 | C1 | H1 | 118.9° | 119.7° |
| C1 | C2 | C3 | 118.6° | 122.4° |
| C1 | C2 | H2 | 120.7° | 118.8° |
| C11 | C1 | H1 | 118.9° | 119.8° |
| C1 | C11 | C9 | 125.9° | 121.4° |
| C1 | C11 | C12 | 117.2° | 119.1° |
| C3 | C2 | H2 | 120.7° | 118.8° |
| C2 | C3 | C4 | 123.9° | 121.4° |
| C2 | C3 | H3 | 118.1° | 119.3° |
| C4 | C3 | H3 | 118.0° | 119.2° |
| C3 | C4 | C12 | 118.6° | 118.5° |
| C3 | C4 | CD1 | 117.0° | 120.7° |
| C12 | C4 | CD1 | 124.4° | 120.7° |
| C4 | C12 | N10 | 122.1° | 121.1° |
| C4 | C12 | C11 | 119.4° | 118.0° |
| C4 | CD1 | OD1 | 139.4° | 120.0° |
| C4 | CD1 | ND1 | 95.9° | 120.0° |
| C6 | C5 | C14 | 123.3° | 119.6° |
| C6 | C5 | BR | 119.1° | 120.2° |
| C5 | C6 | C7 | 117.0° | 121.8° |
| C5 | C6 | H6 | 121.5° | 119.0° |
| C14 | C5 | BR | 117.6° | 120.2° |
| C5 | C14 | N10 | 115.7° | 120.9° |
| C5 | C14 | C13 | 120.4° | 118.5° |
| C7 | C6 | H6 | 121.5° | 119.1° |
| C6 | C7 | C8 | 120.1° | 121.6° |
| C6 | C7 | H7 | 119.9° | 119.2° |
| C8 | C7 | H7 | 120.0° | 119.3° |
| C7 | C8 | C13 | 119.2° | 119.5° |
| C7 | C8 | H8 | 120.4° | 120.2° |
| C13 | C8 | H8 | 120.4° | 120.3° |
| C8 | C13 | C9 | 126.3° | 121.3° |
| C8 | C13 | C14 | 120.0° | 119.0° |
| N9 | C9 | C11 | 120.2° | 121.1° |
| N9 | C9 | C13 | 112.8° | 121.1° |
| C9 | N9 | HN91 | 109.5° | 109.5° |
| C9 | N9 | HN92 | 109.5° | 109.4° |
| C9 | N9 | HN93 | 109.5° | 109.5° |
| C11 | C9 | C13 | 127.0° | 117.8° |
| C9 | C11 | C12 | 116.9° | 119.5° |
| C9 | C13 | C14 | 113.7° | 119.6° |
| HN91 | N9 | HN92 | 109.5° | 109.5° |
| HN91 | N9 | HN93 | 109.5° | 109.5° |
| HN92 | N9 | HN93 | 109.5° | 109.5° |
| C12 | N10 | C14 | 120.0° | 121.5° |
| C12 | N10 | H10 | 120.0° | 119.3° |
| N10 | C12 | C11 | 118.5° | 120.9° |
| C14 | N10 | H10 | 120.0° | 119.3° |
| N10 | C14 | C13 | 123.9° | 120.7° |
| OD1 | CD1 | ND1 | 103.7° | 120.0° |
| CD1 | ND1 | CD2 | 87.1° | 120.0° |
| CD1 | ND1 | HND1 | 136.5° | 120.1° |
| CD2 | ND1 | HND1 | 136.5° | 119.9° |
| ND1 | CD2 | CD3 | 108.4° | 109.5° |
| ND1 | CD2 | HD21 | 109.8° | 109.5° |
| ND1 | CD2 | HD22 | 110.1° | 109.4° |
| CD3 | CD2 | HD21 | 109.8° | 109.5° |
| CD3 | CD2 | HD22 | 110.1° | 109.5° |
| CD2 | CD3 | ND2 | 127.0° | 109.4° |
| CD2 | CD3 | HD31 | 104.0° | 109.5° |
| CD2 | CD3 | HD32 | 99.9° | 109.5° |
| HD21 | CD2 | HD22 | 108.6° | 109.5° |
| ND2 | CD3 | HD31 | 104.0° | 109.5° |
| ND2 | CD3 | HD32 | 99.9° | 109.5° |
| CD3 | ND2 | CD7 | 104.6° | 106.7° |
| CD3 | ND2 | CD8 | 105.1° | 106.7° |
| HD31 | CD3 | HD32 | 124.6° | 109.5° |
| CD7 | ND2 | CD8 | 104.6° | 106.7° |
| ND2 | CD7 | HD71 | 109.5° | 109.4° |
| ND2 | CD7 | HD72 | 109.5° | 109.5° |
| ND2 | CD7 | HD73 | 109.5° | 109.4° |
| ND2 | CD8 | HD81 | 109.5° | 109.5° |
| ND2 | CD8 | HD82 | 109.5° | 109.4° |
| ND2 | CD8 | HD83 | 109.4° | 109.5° |
| HD71 | CD7 | HD72 | 109.5° | 109.5° |
| HD71 | CD7 | HD73 | 109.4° | 109.5° |
| HD72 | CD7 | HD73 | 109.5° | 109.5° |
| HD81 | CD8 | HD82 | 109.4° | 109.5° |
| HD81 | CD8 | HD83 | 109.5° | 109.6° |
| HD82 | CD8 | HD83 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C11 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C1 | C2 | C3 | H3 | 179.1° | 180.0° |
| C2 | C1 | C11 | C9 | 179.4° | 180.0° |
| C2 | C1 | C11 | C12 | 1.2° | 0.3° |
| C11 | C1 | C2 | C3 | 1.5° | 0.0° |
| C11 | C1 | C2 | H2 | 178.5° | 179.9° |
| C1 | C11 | C12 | C4 | 0.3° | 0.5° |
| C1 | C11 | C9 | N9 | 0.2° | 0.0° |
| C1 | C11 | C9 | C12 | 179.5° | 179.7° |
| C1 | C11 | C9 | C13 | 179.5° | 180.0° |
| C1 | C11 | C12 | N10 | 179.5° | 179.7° |
| H1 | C1 | C2 | C3 | 178.5° | 179.9° |
| H1 | C1 | C2 | H2 | 1.5° | 0.0° |
| H1 | C1 | C11 | C9 | 0.6° | 0.1° |
| H1 | C1 | C11 | C12 | 178.9° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C12 | 0.0° | 0.3° |
| C2 | C3 | C4 | CD1 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 179.1° | 179.9° |
| H2 | C2 | C3 | H3 | 0.9° | 0.0° |
| C3 | C4 | C12 | CD1 | 179.8° | 179.7° |
| C3 | C4 | C12 | N10 | 179.9° | 179.7° |
| C3 | C4 | C12 | C11 | 0.3° | 0.5° |
| C3 | C4 | CD1 | OD1 | 142.4° | 174.3° |
| C3 | C4 | CD1 | ND1 | 23.3° | 5.6° |
| H3 | C3 | C4 | C12 | 180.0° | 179.8° |
| H3 | C3 | C4 | CD1 | 0.2° | 0.1° |
| C4 | C12 | C11 | C9 | 179.8° | 179.7° |
| C4 | C12 | N10 | C11 | 179.8° | 179.2° |
| C4 | C12 | N10 | C14 | 179.8° | 179.8° |
| C4 | C12 | N10 | H10 | 0.2° | 0.6° |
| C12 | C4 | CD1 | OD1 | 37.8° | 6.0° |
| C12 | C4 | CD1 | ND1 | 156.9° | 174.0° |
| CD1 | C4 | C12 | N10 | 0.1° | 0.6° |
| CD1 | C4 | C12 | C11 | 179.9° | 179.8° |
| C4 | CD1 | OD1 | ND1 | 116.5° | 179.9° |
| C4 | CD1 | ND1 | CD2 | 162.1° | 180.0° |
| C4 | CD1 | ND1 | HND1 | 17.9° | 0.1° |
| C6 | C5 | C14 | BR | 179.4° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | C14 | N10 | 179.6° | 180.0° |
| C6 | C5 | C14 | C13 | 0.1° | 0.1° |
| C14 | C5 | C6 | C7 | 0.1° | 0.0° |
| C14 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C14 | C13 | C8 | 0.4° | 0.1° |
| C5 | C14 | C13 | C9 | 179.7° | 179.9° |
| C5 | C14 | N10 | C12 | 179.6° | 179.7° |
| C5 | C14 | N10 | C13 | 179.5° | 179.9° |
| C5 | C14 | N10 | H10 | 0.4° | 0.1° |
| BR | C5 | C6 | C7 | 179.3° | 179.9° |
| BR | C5 | C6 | H6 | 0.7° | 0.0° |
| BR | C5 | C14 | N10 | 1.1° | 0.0° |
| BR | C5 | C14 | C13 | 179.4° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C13 | 0.3° | 0.0° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| H6 | C6 | C7 | C8 | 179.9° | 180.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| C7 | C8 | C13 | H8 | 180.0° | 180.0° |
| C7 | C8 | C13 | C9 | 179.7° | 180.0° |
| C7 | C8 | C13 | C14 | 0.5° | 0.0° |
| H7 | C7 | C8 | C13 | 179.7° | 180.0° |
| H7 | C7 | C8 | H8 | 0.3° | 0.0° |
| C8 | C13 | C9 | N9 | 0.6° | 0.0° |
| C8 | C13 | C9 | C11 | 179.7° | 180.0° |
| C8 | C13 | C9 | C14 | 179.3° | 180.0° |
| C8 | C13 | C14 | N10 | 179.8° | 180.0° |
| H8 | C8 | C13 | C9 | 0.3° | 0.0° |
| H8 | C8 | C13 | C14 | 179.5° | 180.0° |
| N9 | C9 | C11 | C13 | 179.7° | 180.0° |
| C9 | N9 | HN91 | HN92 | 120.0° | 120.0° |
| C9 | N9 | HN91 | HN93 | 120.0° | 120.0° |
| C9 | N9 | HN92 | HN93 | 120.0° | 120.0° |
| N9 | C9 | C11 | C12 | 179.7° | 179.7° |
| N9 | C9 | C13 | C14 | 179.9° | 180.0° |
| C11 | C9 | N9 | HN91 | 14.8° | 90.0° |
| C11 | C9 | N9 | HN92 | 105.3° | 150.0° |
| C11 | C9 | N9 | HN93 | 134.8° | 30.0° |
| C9 | C11 | C12 | N10 | 0.0° | 0.5° |
| C11 | C9 | C13 | C14 | 0.4° | 0.0° |
| C13 | C9 | N9 | HN91 | 165.0° | 90.0° |
| C13 | C9 | N9 | HN92 | 75.0° | 30.0° |
| C13 | C9 | N9 | HN93 | 45.0° | 150.1° |
| C9 | C13 | C14 | N10 | 0.9° | 0.0° |
| C13 | C9 | C11 | C12 | 0.0° | 0.2° |
| HN91 | N9 | HN92 | HN93 | 120.0° | 120.0° |
| C12 | N10 | C14 | H10 | 180.0° | 179.7° |
| C12 | N10 | C14 | C13 | 0.9° | 0.4° |
| C14 | N10 | C12 | C11 | 0.4° | 0.6° |
| H10 | N10 | C12 | C11 | 179.6° | 179.7° |
| H10 | N10 | C14 | C13 | 179.1° | 180.0° |
| OD1 | CD1 | ND1 | CD2 | 17.9° | 0.1° |
| OD1 | CD1 | ND1 | HND1 | 162.1° | 180.0° |
| CD1 | ND1 | CD2 | HND1 | 180.0° | 179.9° |
| CD1 | ND1 | CD2 | CD3 | 140.9° | 180.0° |
| CD1 | ND1 | CD2 | HD21 | 20.9° | 59.9° |
| CD1 | ND1 | CD2 | HD22 | 98.7° | 60.0° |
| ND1 | CD2 | CD3 | HD21 | 120.0° | 120.0° |
| ND1 | CD2 | CD3 | HD22 | 120.4° | 119.9° |
| ND1 | CD2 | HD21 | HD22 | 120.4° | 119.9° |
| ND1 | CD2 | CD3 | ND2 | 14.2° | 180.0° |
| ND1 | CD2 | CD3 | HD31 | 134.2° | 60.0° |
| ND1 | CD2 | CD3 | HD32 | 96.2° | 60.0° |
| HND1 | ND1 | CD2 | CD3 | 39.1° | 0.1° |
| HND1 | ND1 | CD2 | HD21 | 159.1° | 120.0° |
| HND1 | ND1 | CD2 | HD22 | 81.4° | 120.1° |
| CD3 | CD2 | HD21 | HD22 | 120.4° | 120.1° |
| CD2 | CD3 | ND2 | HD31 | 120.0° | 120.0° |
| CD2 | CD3 | ND2 | HD32 | 110.4° | 120.0° |
| CD2 | CD3 | HD31 | HD32 | 112.7° | 120.0° |
| CD2 | CD3 | ND2 | CD7 | 131.1° | 170.0° |
| CD2 | CD3 | ND2 | CD8 | 119.0° | 76.2° |
| HD21 | CD2 | CD3 | ND2 | 105.8° | 60.0° |
| HD21 | CD2 | CD3 | HD31 | 14.2° | 180.0° |
| HD21 | CD2 | CD3 | HD32 | 143.8° | 60.0° |
| HD22 | CD2 | CD3 | ND2 | 134.7° | 60.0° |
| HD22 | CD2 | CD3 | HD31 | 105.4° | 60.0° |
| HD22 | CD2 | CD3 | HD32 | 24.2° | 180.0° |
| ND2 | CD3 | HD31 | HD32 | 112.7° | 120.0° |
| CD3 | ND2 | CD7 | CD8 | 110.2° | 113.8° |
| CD3 | ND2 | CD7 | HD71 | 90.6° | 180.0° |
| CD3 | ND2 | CD7 | HD72 | 29.4° | 60.0° |
| CD3 | ND2 | CD7 | HD73 | 149.5° | 60.0° |
| CD3 | ND2 | CD8 | HD81 | 15.3° | 66.3° |
| CD3 | ND2 | CD8 | HD82 | 104.7° | 173.8° |
| CD3 | ND2 | CD8 | HD83 | 135.3° | 53.8° |
| HD31 | CD3 | ND2 | CD7 | 11.1° | 70.0° |
| HD31 | CD3 | ND2 | CD8 | 121.0° | 43.8° |
| HD32 | CD3 | ND2 | CD7 | 118.5° | 50.0° |
| HD32 | CD3 | ND2 | CD8 | 8.6° | 163.8° |
| ND2 | CD7 | HD71 | HD72 | 120.0° | 120.0° |
| ND2 | CD7 | HD71 | HD73 | 120.0° | 119.9° |
| ND2 | CD7 | HD72 | HD73 | 120.0° | 120.0° |
| CD7 | ND2 | CD8 | HD81 | 94.6° | 180.0° |
| CD7 | ND2 | CD8 | HD82 | 145.5° | 60.0° |
| CD7 | ND2 | CD8 | HD83 | 25.4° | 59.9° |
| CD8 | ND2 | CD7 | HD71 | 159.2° | 66.3° |
| CD8 | ND2 | CD7 | HD72 | 80.8° | 173.8° |
| CD8 | ND2 | CD7 | HD73 | 39.2° | 53.7° |
| ND2 | CD8 | HD81 | HD82 | 120.0° | 119.9° |
| ND2 | CD8 | HD81 | HD83 | 120.0° | 120.0° |
| ND2 | CD8 | HD82 | HD83 | 120.0° | 119.9° |
| HD71 | CD7 | HD72 | HD73 | 120.0° | 120.0° |
| HD81 | CD8 | HD82 | HD83 | 120.0° | 120.1° |
