9AD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.38Å | Aromatic |
| C1 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C12 | sing | 1.46Å | 1.44Å | Aromatic |
| C4 | CD1 | sing | 1.47Å | 1.55Å | |
| C5 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
| C9 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | N9 | sing | 1.38Å | 1.36Å | |
| N10 | C12 | doub | 1.33Å | 1.33Å | Aromatic |
| N10 | C14 | sing | 1.33Å | 1.31Å | Aromatic |
| C11 | C12 | sing | 1.42Å | 1.45Å | Aromatic |
| C13 | C14 | doub | 1.42Å | 1.44Å | Aromatic |
| N9 | H9A | sing | 0.97Å | 1.02Å | |
| N9 | H9B | sing | 0.97Å | 1.02Å | |
| CD1 | OD1 | doub | 1.22Å | 1.24Å | |
| CD1 | ND1 | sing | 1.35Å | 1.35Å | |
| ND1 | CD2 | sing | 1.46Å | 1.47Å | |
| ND1 | HD1 | sing | 0.97Å | 1.02Å | |
| ND2 | CD3 | sing | 1.47Å | 1.50Å | |
| ND2 | CD7 | sing | 1.47Å | 1.50Å | |
| ND2 | CD8 | sing | 1.47Å | 1.49Å | |
| CD2 | CD3 | sing | 1.53Å | 1.54Å | |
| CD2 | HD21 | sing | 1.09Å | 1.12Å | |
| CD2 | HD22 | sing | 1.09Å | 1.12Å | |
| CD3 | HD31 | sing | 1.09Å | 1.11Å | |
| CD3 | HD32 | sing | 1.09Å | 1.12Å | |
| CD7 | HD71 | sing | 1.09Å | 1.12Å | |
| CD7 | HD72 | sing | 1.09Å | 1.11Å | |
| CD7 | HD73 | sing | 1.09Å | 1.12Å | |
| CD8 | HD81 | sing | 1.09Å | 1.12Å | |
| CD8 | HD82 | sing | 1.09Å | 1.12Å | |
| CD8 | HD83 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C11 | 119.9° | 120.7° |
| C2 | C1 | H1 | 118.8° | 119.7° |
| C1 | C2 | C3 | 122.0° | 121.7° |
| C1 | C2 | H2 | 118.9° | 119.1° |
| C11 | C1 | H1 | 121.3° | 119.6° |
| C1 | C11 | C9 | 123.3° | 121.0° |
| C1 | C11 | C12 | 117.7° | 119.7° |
| C3 | C2 | H2 | 119.1° | 119.2° |
| C2 | C3 | C4 | 122.5° | 120.7° |
| C2 | C3 | H3 | 117.8° | 119.7° |
| C4 | C3 | H3 | 119.8° | 119.6° |
| C3 | C4 | C12 | 115.5° | 118.7° |
| C3 | C4 | CD1 | 120.5° | 120.6° |
| C12 | C4 | CD1 | 122.6° | 120.7° |
| C4 | C12 | N10 | 117.8° | 120.6° |
| C4 | C12 | C11 | 121.1° | 118.4° |
| C4 | CD1 | OD1 | 121.3° | 120.0° |
| C4 | CD1 | ND1 | 122.1° | 120.1° |
| C6 | C5 | C14 | 118.5° | 119.9° |
| C6 | C5 | H5 | 120.6° | 120.0° |
| C5 | C6 | C7 | 119.5° | 121.1° |
| C5 | C6 | H6 | 120.1° | 119.5° |
| C14 | C5 | H5 | 120.8° | 120.1° |
| C5 | C14 | N10 | 118.0° | 120.4° |
| C5 | C14 | C13 | 120.5° | 118.9° |
| C7 | C6 | H6 | 120.5° | 119.4° |
| C6 | C7 | C8 | 119.6° | 120.8° |
| C6 | C7 | H7 | 120.5° | 119.6° |
| C8 | C7 | H7 | 120.0° | 119.6° |
| C7 | C8 | C13 | 120.4° | 119.7° |
| C7 | C8 | H8 | 119.2° | 120.2° |
| C13 | C8 | H8 | 120.4° | 120.1° |
| C8 | C13 | C9 | 124.1° | 120.9° |
| C8 | C13 | C14 | 117.9° | 119.6° |
| C11 | C9 | C13 | 118.1° | 117.7° |
| C11 | C9 | N9 | 123.4° | 121.1° |
| C9 | C11 | C12 | 118.6° | 119.3° |
| C13 | C9 | N9 | 118.2° | 121.1° |
| C9 | C13 | C14 | 118.0° | 119.4° |
| C9 | N9 | H9A | 123.5° | 120.1° |
| C9 | N9 | H9B | 107.2° | 120.0° |
| C12 | N10 | C14 | 122.6° | 121.9° |
| N10 | C12 | C11 | 118.8° | 121.0° |
| N10 | C14 | C13 | 121.5° | 120.8° |
| H9A | N9 | H9B | 107.3° | 119.9° |
| OD1 | CD1 | ND1 | 116.6° | 120.0° |
| CD1 | ND1 | CD2 | 122.4° | 120.0° |
| CD1 | ND1 | HD1 | 114.5° | 120.0° |
| CD2 | ND1 | HD1 | 123.1° | 120.0° |
| ND1 | CD2 | CD3 | 112.6° | 109.5° |
| ND1 | CD2 | HD21 | 111.1° | 109.5° |
| ND1 | CD2 | HD22 | 111.1° | 109.5° |
| CD3 | ND2 | CD7 | 110.3° | 106.8° |
| CD3 | ND2 | CD8 | 112.6° | 106.7° |
| ND2 | CD3 | CD2 | 114.7° | 109.5° |
| ND2 | CD3 | HD31 | 110.3° | 109.5° |
| ND2 | CD3 | HD32 | 110.3° | 109.5° |
| CD7 | ND2 | CD8 | 110.7° | 106.7° |
| ND2 | CD7 | HD71 | 110.3° | 109.5° |
| ND2 | CD7 | HD72 | 112.0° | 109.5° |
| ND2 | CD7 | HD73 | 111.9° | 109.5° |
| ND2 | CD8 | HD81 | 112.6° | 109.5° |
| ND2 | CD8 | HD82 | 111.0° | 109.5° |
| ND2 | CD8 | HD83 | 111.1° | 109.5° |
| CD3 | CD2 | HD21 | 111.0° | 109.5° |
| CD3 | CD2 | HD22 | 111.0° | 109.4° |
| CD2 | CD3 | HD31 | 110.3° | 109.5° |
| CD2 | CD3 | HD32 | 110.3° | 109.4° |
| HD21 | CD2 | HD22 | 99.3° | 109.4° |
| HD31 | CD3 | HD32 | 99.9° | 109.4° |
| HD71 | CD7 | HD72 | 111.9° | 109.5° |
| HD71 | CD7 | HD73 | 111.9° | 109.4° |
| HD72 | CD7 | HD73 | 98.5° | 109.5° |
| HD81 | CD8 | HD82 | 111.0° | 109.5° |
| HD81 | CD8 | HD83 | 111.1° | 109.4° |
| HD82 | CD8 | HD83 | 99.3° | 109.5° |
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 | 2.0° | 0.1° |
| C1 | C2 | C3 | H3 | 177.9° | 179.9° |
| C2 | C1 | C11 | C9 | 178.8° | 180.0° |
| C2 | C1 | C11 | C12 | 6.2° | 0.3° |
| C11 | C1 | C2 | C3 | 1.1° | 0.0° |
| C11 | C1 | C2 | H2 | 178.9° | 179.9° |
| C1 | C11 | C12 | C4 | 12.6° | 0.6° |
| C1 | C11 | C9 | C12 | 172.5° | 179.8° |
| C1 | C11 | C9 | C13 | 174.0° | 180.0° |
| C1 | C11 | C9 | N9 | 0.4° | 0.1° |
| C1 | C11 | C12 | N10 | 175.2° | 179.7° |
| H1 | C1 | C2 | C3 | 178.9° | 180.0° |
| H1 | C1 | C2 | H2 | 1.1° | 0.1° |
| H1 | C1 | C11 | C9 | 1.2° | 0.0° |
| H1 | C1 | C11 | C12 | 173.8° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C12 | 7.9° | 0.4° |
| C2 | C3 | C4 | CD1 | 174.7° | 180.0° |
| H2 | C2 | C3 | C4 | 178.0° | 179.8° |
| H2 | C2 | C3 | H3 | 2.0° | 0.0° |
| C3 | C4 | C12 | CD1 | 166.5° | 179.6° |
| C3 | C4 | C12 | N10 | 175.9° | 179.7° |
| C3 | C4 | C12 | C11 | 13.1° | 0.6° |
| C3 | C4 | CD1 | OD1 | 172.8° | 180.0° |
| C3 | C4 | CD1 | ND1 | 9.8° | 0.1° |
| H3 | C3 | C4 | C12 | 172.1° | 179.7° |
| H3 | C3 | C4 | CD1 | 5.3° | 0.1° |
| C4 | C12 | C11 | C9 | 174.5° | 179.7° |
| C4 | C12 | N10 | C11 | 163.2° | 179.0° |
| C4 | C12 | N10 | C14 | 177.4° | 179.6° |
| C12 | C4 | CD1 | OD1 | 21.3° | 0.4° |
| C12 | C4 | CD1 | ND1 | 156.1° | 179.7° |
| CD1 | C4 | C12 | N10 | 17.6° | 0.7° |
| CD1 | C4 | C12 | C11 | 179.6° | 179.8° |
| C4 | CD1 | OD1 | ND1 | 177.6° | 179.9° |
| C4 | CD1 | ND1 | CD2 | 176.8° | 180.0° |
| C4 | CD1 | ND1 | HD1 | 3.2° | 0.1° |
| C6 | C5 | C14 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 21.7° | 0.0° |
| C5 | C6 | C7 | H7 | 158.3° | 180.0° |
| C6 | C5 | C14 | N10 | 166.0° | 180.0° |
| C6 | C5 | C14 | C13 | 12.4° | 0.0° |
| C14 | C5 | C6 | C7 | 21.5° | 0.0° |
| C14 | C5 | C6 | H6 | 158.5° | 180.0° |
| C5 | C14 | C13 | C8 | 3.3° | 0.0° |
| C5 | C14 | C13 | C9 | 177.2° | 179.9° |
| C5 | C14 | N10 | C12 | 165.8° | 179.7° |
| C5 | C14 | N10 | C13 | 178.3° | 180.0° |
| H5 | C5 | C6 | C7 | 158.5° | 180.0° |
| H5 | C5 | C6 | H6 | 21.5° | 0.0° |
| H5 | C5 | C14 | N10 | 14.1° | 0.0° |
| H5 | C5 | C14 | C13 | 167.6° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C13 | 12.4° | 0.0° |
| C6 | C7 | C8 | H8 | 167.6° | 179.9° |
| H6 | C6 | C7 | C8 | 158.3° | 180.0° |
| H6 | C6 | C7 | H7 | 21.7° | 0.0° |
| C7 | C8 | C13 | H8 | 180.0° | 180.0° |
| C7 | C8 | C13 | C9 | 177.3° | 179.9° |
| C7 | C8 | C13 | C14 | 3.3° | 0.0° |
| H7 | C7 | C8 | C13 | 167.6° | 180.0° |
| H7 | C7 | C8 | H8 | 12.4° | 0.1° |
| C8 | C13 | C9 | C11 | 178.4° | 180.0° |
| C8 | C13 | C9 | C14 | 179.4° | 179.9° |
| C8 | C13 | C9 | N9 | 4.5° | 0.1° |
| C8 | C13 | C14 | N10 | 175.0° | 180.0° |
| H8 | C8 | C13 | C9 | 2.7° | 0.0° |
| H8 | C8 | C13 | C14 | 176.8° | 179.9° |
| C11 | C9 | C13 | N9 | 173.9° | 179.9° |
| C9 | C11 | C12 | N10 | 11.8° | 0.6° |
| C11 | C9 | C13 | C14 | 2.2° | 0.1° |
| C11 | C9 | N9 | H9A | 180.0° | 180.0° |
| C11 | C9 | N9 | H9B | 54.7° | 0.0° |
| C9 | C13 | C14 | N10 | 4.5° | 0.1° |
| C13 | C9 | C11 | C12 | 1.5° | 0.2° |
| C13 | C9 | N9 | H9A | 6.4° | 0.1° |
| C13 | C9 | N9 | H9B | 118.8° | 180.0° |
| N9 | C9 | C11 | C12 | 172.1° | 179.7° |
| N9 | C9 | C13 | C14 | 176.1° | 180.0° |
| C9 | N9 | H9A | H9B | 125.2° | 179.9° |
| C12 | N10 | C14 | C13 | 15.9° | 0.2° |
| C14 | N10 | C12 | C11 | 19.4° | 0.6° |
| OD1 | CD1 | ND1 | CD2 | 5.7° | 0.1° |
| OD1 | CD1 | ND1 | HD1 | 174.3° | 180.0° |
| CD1 | ND1 | CD2 | HD1 | 180.0° | 179.9° |
| CD1 | ND1 | CD2 | CD3 | 106.5° | 180.0° |
| CD1 | ND1 | CD2 | HD21 | 128.3° | 59.9° |
| CD1 | ND1 | CD2 | HD22 | 18.8° | 60.0° |
| ND1 | CD2 | CD3 | ND2 | 48.1° | 180.0° |
| ND1 | CD2 | CD3 | HD21 | 125.3° | 120.1° |
| ND1 | CD2 | CD3 | HD22 | 125.3° | 120.0° |
| ND1 | CD2 | HD21 | HD22 | 117.0° | 120.0° |
| ND1 | CD2 | CD3 | HD31 | 77.1° | 59.9° |
| ND1 | CD2 | CD3 | HD32 | 173.4° | 60.0° |
| HD1 | ND1 | CD2 | CD3 | 73.5° | 0.1° |
| HD1 | ND1 | CD2 | HD21 | 51.7° | 120.0° |
| HD1 | ND1 | CD2 | HD22 | 161.2° | 120.1° |
| CD3 | ND2 | CD7 | CD8 | 125.3° | 113.8° |
| ND2 | CD3 | CD2 | HD31 | 125.3° | 120.1° |
| ND2 | CD3 | CD2 | HD32 | 125.2° | 120.1° |
| ND2 | CD3 | CD2 | HD21 | 77.1° | 59.9° |
| ND2 | CD3 | CD2 | HD22 | 173.5° | 59.9° |
| ND2 | CD3 | HD31 | HD32 | 116.1° | 120.0° |
| CD3 | ND2 | CD7 | HD71 | 180.0° | 180.0° |
| CD3 | ND2 | CD7 | HD72 | 54.7° | 60.0° |
| CD3 | ND2 | CD7 | HD73 | 54.8° | 60.0° |
| CD3 | ND2 | CD8 | HD81 | 180.0° | 66.2° |
| CD3 | ND2 | CD8 | HD82 | 54.8° | 173.8° |
| CD3 | ND2 | CD8 | HD83 | 54.7° | 53.8° |
| CD7 | ND2 | CD3 | CD2 | 76.8° | 180.0° |
| CD7 | ND2 | CD3 | HD31 | 157.9° | 60.0° |
| CD7 | ND2 | CD3 | HD32 | 48.5° | 60.0° |
| ND2 | CD7 | HD71 | HD72 | 125.4° | 120.0° |
| ND2 | CD7 | HD71 | HD73 | 125.3° | 120.0° |
| ND2 | CD7 | HD72 | HD73 | 117.8° | 120.0° |
| CD7 | ND2 | CD8 | HD81 | 56.0° | 180.0° |
| CD7 | ND2 | CD8 | HD82 | 69.2° | 59.9° |
| CD7 | ND2 | CD8 | HD83 | 178.7° | 60.1° |
| CD8 | ND2 | CD3 | CD2 | 159.0° | 66.2° |
| CD8 | ND2 | CD3 | HD31 | 33.7° | 53.9° |
| CD8 | ND2 | CD3 | HD32 | 75.8° | 173.8° |
| CD8 | ND2 | CD7 | HD71 | 54.7° | 66.1° |
| CD8 | ND2 | CD7 | HD72 | 180.0° | 173.8° |
| CD8 | ND2 | CD7 | HD73 | 70.6° | 53.8° |
| ND2 | CD8 | HD81 | HD82 | 125.2° | 120.1° |
| ND2 | CD8 | HD81 | HD83 | 125.3° | 120.0° |
| ND2 | CD8 | HD82 | HD83 | 117.0° | 120.0° |
| CD3 | CD2 | HD21 | HD22 | 116.9° | 119.9° |
| CD2 | CD3 | HD31 | HD32 | 116.1° | 119.9° |
| HD21 | CD2 | CD3 | HD31 | 157.6° | 180.0° |
| HD21 | CD2 | CD3 | HD32 | 48.1° | 60.1° |
| HD22 | CD2 | CD3 | HD31 | 48.2° | 60.1° |
| HD22 | CD2 | CD3 | HD32 | 61.3° | 180.0° |
| HD71 | CD7 | HD72 | HD73 | 117.7° | 120.0° |
| HD81 | CD8 | HD82 | HD83 | 116.9° | 119.9° |
