D9W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C2 | sing | 1.89Å | 1.85Å | |
| C2 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | N5 | doub | 1.31Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C28 | O31 | sing | 1.43Å | 1.45Å | |
| C28 | C27 | sing | 1.50Å | 1.53Å | |
| N5 | C6 | sing | 1.33Å | 1.37Å | Aromatic |
| N35 | C27 | sing | 1.37Å | 1.31Å | |
| C6 | C11 | sing | 1.48Å | 1.51Å | |
| O31 | C32 | sing | 1.43Å | 1.44Å | |
| C27 | N26 | doub | 1.28Å | 1.30Å | |
| C11 | N13 | sing | 1.35Å | 1.36Å | |
| C11 | O12 | doub | 1.22Å | 1.23Å | |
| N13 | C15 | sing | 1.40Å | 1.43Å | |
| C32 | C25 | sing | 1.53Å | 1.56Å | |
| N26 | C25 | sing | 1.46Å | 1.47Å | |
| C16 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C25 | C18 | sing | 1.51Å | 1.56Å | |
| C25 | C38 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | doub | 1.38Å | 1.43Å | Aromatic |
| C23 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C23 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.09Å | 1.10Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N13 | H10 | sing | 0.97Å | 1.00Å | |
| C32 | H11 | sing | 1.09Å | 1.10Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| N35 | H13 | sing | 0.97Å | 1.00Å | |
| N35 | H14 | sing | 0.97Å | 1.00Å | |
| C38 | H15 | sing | 1.09Å | 1.10Å | |
| C38 | H16 | sing | 1.09Å | 1.10Å | |
| C38 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C2 | C9 | 119.6° | 120.3° |
| BR1 | C2 | C3 | 121.6° | 120.4° |
| C9 | C2 | C3 | 118.8° | 119.3° |
| C2 | C9 | C7 | 120.9° | 118.5° |
| C2 | C9 | H9 | 119.5° | 120.7° |
| C2 | C3 | N5 | 119.4° | 120.9° |
| C2 | C3 | H1 | 120.3° | 119.5° |
| C9 | C7 | C6 | 118.2° | 119.1° |
| C9 | C7 | H8 | 120.9° | 120.4° |
| C7 | C9 | H9 | 119.5° | 120.8° |
| C3 | N5 | C6 | 123.0° | 121.7° |
| N5 | C3 | H1 | 120.3° | 119.6° |
| C7 | C6 | N5 | 119.7° | 120.6° |
| C7 | C6 | C11 | 121.8° | 119.7° |
| C6 | C7 | H8 | 120.9° | 120.5° |
| O31 | C28 | C27 | 110.6° | 109.9° |
| C28 | O31 | C32 | 112.5° | 112.7° |
| O31 | C28 | H6 | 109.2° | 109.4° |
| O31 | C28 | H7 | 109.2° | 109.4° |
| C28 | C27 | N35 | 115.9° | 118.4° |
| C28 | C27 | N26 | 123.0° | 123.1° |
| C27 | C28 | H6 | 109.2° | 109.4° |
| C27 | C28 | H7 | 109.2° | 109.4° |
| N5 | C6 | C11 | 118.5° | 119.7° |
| N35 | C27 | N26 | 121.0° | 118.4° |
| C27 | N35 | H13 | 120.0° | 120.0° |
| C27 | N35 | H14 | 120.0° | 120.0° |
| C6 | C11 | N13 | 116.1° | 120.0° |
| C6 | C11 | O12 | 118.6° | 120.0° |
| O31 | C32 | C25 | 105.7° | 108.4° |
| O31 | C32 | H11 | 110.4° | 109.7° |
| O31 | C32 | H12 | 110.4° | 109.6° |
| C27 | N26 | C25 | 120.6° | 123.4° |
| N13 | C11 | O12 | 125.3° | 120.0° |
| C11 | N13 | C15 | 129.2° | 120.0° |
| C11 | N13 | H10 | 115.4° | 120.0° |
| N13 | C15 | C16 | 115.7° | 120.0° |
| N13 | C15 | C23 | 125.6° | 120.1° |
| C15 | N13 | H10 | 115.4° | 120.0° |
| C32 | C25 | N26 | 113.7° | 109.9° |
| C32 | C25 | C18 | 107.0° | 109.4° |
| C32 | C25 | C38 | 110.6° | 109.4° |
| C25 | C32 | H11 | 110.4° | 109.7° |
| C25 | C32 | H12 | 110.4° | 109.7° |
| N26 | C25 | C18 | 110.5° | 109.4° |
| N26 | C25 | C38 | 101.6° | 109.4° |
| C15 | C16 | C18 | 123.2° | 119.9° |
| C16 | C15 | C23 | 118.7° | 119.9° |
| C15 | C16 | H2 | 118.4° | 120.0° |
| C16 | C18 | C25 | 120.0° | 120.0° |
| C16 | C18 | C19 | 116.9° | 120.1° |
| C18 | C16 | H2 | 118.4° | 120.1° |
| C15 | C23 | C21 | 119.8° | 119.9° |
| C15 | C23 | H5 | 120.1° | 120.0° |
| C18 | C25 | C38 | 113.5° | 109.4° |
| C25 | C18 | C19 | 123.2° | 120.0° |
| C25 | C38 | H15 | 109.5° | 109.4° |
| C25 | C38 | H16 | 109.4° | 109.4° |
| C25 | C38 | H17 | 109.5° | 109.5° |
| C18 | C19 | C21 | 121.0° | 120.1° |
| C18 | C19 | H3 | 119.5° | 119.9° |
| C23 | C21 | C19 | 120.4° | 120.1° |
| C23 | C21 | H4 | 119.8° | 120.0° |
| C21 | C23 | H5 | 120.1° | 120.0° |
| C21 | C19 | H3 | 119.5° | 119.9° |
| C19 | C21 | H4 | 119.8° | 119.9° |
| H6 | C28 | H7 | 109.4° | 109.3° |
| H11 | C32 | H12 | 109.4° | 109.7° |
| H13 | N35 | H14 | 120.0° | 120.0° |
| H15 | C38 | H16 | 109.5° | 109.4° |
| H15 | C38 | H17 | 109.5° | 109.5° |
| H16 | C38 | H17 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C2 | C9 | C3 | 179.6° | 179.7° |
| BR1 | C2 | C9 | C7 | 179.3° | 179.7° |
| BR1 | C2 | C3 | N5 | 179.2° | 179.7° |
| BR1 | C2 | C3 | H1 | 0.8° | 0.3° |
| BR1 | C2 | C9 | H9 | 0.8° | 0.3° |
| C2 | C9 | C7 | H9 | 180.0° | 180.0° |
| C9 | C2 | C3 | N5 | 0.4° | 0.0° |
| C2 | C9 | C7 | C6 | 0.1° | 0.1° |
| C9 | C2 | C3 | H1 | 179.6° | 180.0° |
| C2 | C9 | C7 | H8 | 179.9° | 180.0° |
| C3 | C2 | C9 | C7 | 0.3° | 0.1° |
| C2 | C3 | N5 | H1 | 180.0° | 180.0° |
| C2 | C3 | N5 | C6 | 0.0° | 0.1° |
| C3 | C2 | C9 | H9 | 179.6° | 180.0° |
| C9 | C7 | C6 | H8 | 180.0° | 180.0° |
| C9 | C7 | C6 | N5 | 0.5° | 0.0° |
| C9 | C7 | C6 | C11 | 179.7° | 179.9° |
| C3 | N5 | C6 | C7 | 0.5° | 0.1° |
| C3 | N5 | C6 | C11 | 179.8° | 180.0° |
| C7 | C6 | N5 | C11 | 179.7° | 179.9° |
| C7 | C6 | C11 | N13 | 164.9° | 180.0° |
| C7 | C6 | C11 | O12 | 15.0° | 0.1° |
| C6 | C7 | C9 | H9 | 179.9° | 180.0° |
| O31 | C28 | C27 | H6 | 120.2° | 120.1° |
| O31 | C28 | C27 | H7 | 120.2° | 120.1° |
| O31 | C28 | C27 | N35 | 164.6° | 165.2° |
| O31 | C28 | C27 | N26 | 15.3° | 14.7° |
| C28 | O31 | C32 | C25 | 67.0° | 66.9° |
| O31 | C28 | H6 | H7 | 119.5° | 119.7° |
| C28 | O31 | C32 | H11 | 52.4° | 52.8° |
| C28 | O31 | C32 | H12 | 173.6° | 173.3° |
| C28 | C27 | N35 | N26 | 179.9° | 179.9° |
| C27 | C28 | O31 | C32 | 51.5° | 48.4° |
| C28 | C27 | N26 | C25 | 1.1° | 0.5° |
| C27 | C28 | H6 | H7 | 119.5° | 119.8° |
| C28 | C27 | N35 | H13 | 179.9° | 180.0° |
| C28 | C27 | N35 | H14 | 0.1° | 0.1° |
| N5 | C6 | C11 | N13 | 14.8° | 0.1° |
| N5 | C6 | C11 | O12 | 165.2° | 180.0° |
| C6 | N5 | C3 | H1 | 180.0° | 180.0° |
| N5 | C6 | C7 | H8 | 179.5° | 180.0° |
| N35 | C27 | N26 | C25 | 179.1° | 179.5° |
| N35 | C27 | C28 | H6 | 44.4° | 45.1° |
| N35 | C27 | C28 | H7 | 75.2° | 74.7° |
| C27 | N35 | H13 | H14 | 180.0° | 179.9° |
| C6 | C11 | N13 | O12 | 179.9° | 179.9° |
| C6 | C11 | N13 | C15 | 177.6° | 174.7° |
| C11 | C6 | C7 | H8 | 0.2° | 0.0° |
| C6 | C11 | N13 | H10 | 2.5° | 5.3° |
| O31 | C32 | C25 | H11 | 119.4° | 119.7° |
| O31 | C32 | C25 | H12 | 119.4° | 119.7° |
| O31 | C32 | C25 | N26 | 47.7° | 48.2° |
| O31 | C32 | C25 | C18 | 74.6° | 168.3° |
| O31 | C32 | C25 | C38 | 161.2° | 71.9° |
| C32 | O31 | C28 | H6 | 171.7° | 168.6° |
| C32 | O31 | C28 | H7 | 68.7° | 71.6° |
| O31 | C32 | H11 | H12 | 121.7° | 120.5° |
| C27 | N26 | C25 | C32 | 15.6° | 17.3° |
| C27 | N26 | C25 | C18 | 104.7° | 137.4° |
| C27 | N26 | C25 | C38 | 134.5° | 102.8° |
| N26 | C27 | C28 | H6 | 135.5° | 134.8° |
| N26 | C27 | C28 | H7 | 104.9° | 105.4° |
| N26 | C27 | N35 | H13 | 0.0° | 0.1° |
| N26 | C27 | N35 | H14 | 180.0° | 180.0° |
| C11 | N13 | C15 | H10 | 180.0° | 180.0° |
| C11 | N13 | C15 | C16 | 163.6° | 147.0° |
| C11 | N13 | C15 | C23 | 15.9° | 33.4° |
| O12 | C11 | N13 | C15 | 2.4° | 5.2° |
| O12 | C11 | N13 | H10 | 177.6° | 174.8° |
| N13 | C15 | C16 | C23 | 179.6° | 179.7° |
| N13 | C15 | C16 | C18 | 179.6° | 179.7° |
| N13 | C15 | C23 | C21 | 179.6° | 179.8° |
| N13 | C15 | C16 | H2 | 0.3° | 0.4° |
| N13 | C15 | C23 | H5 | 0.4° | 0.2° |
| C32 | C25 | N26 | C18 | 120.4° | 120.1° |
| C32 | C25 | N26 | C38 | 118.8° | 120.1° |
| C32 | C25 | C18 | C16 | 102.6° | 150.2° |
| C32 | C25 | C18 | C38 | 122.3° | 119.8° |
| C32 | C25 | C18 | C19 | 76.8° | 29.8° |
| C25 | C32 | H11 | H12 | 121.7° | 120.6° |
| C32 | C25 | C38 | H15 | 180.0° | 179.8° |
| C32 | C25 | C38 | H16 | 60.0° | 60.3° |
| C32 | C25 | C38 | H17 | 60.0° | 59.8° |
| N26 | C25 | C18 | C16 | 21.7° | 29.8° |
| N26 | C25 | C18 | C38 | 113.4° | 119.9° |
| N26 | C25 | C18 | C19 | 158.9° | 150.2° |
| N26 | C25 | C32 | H11 | 71.7° | 71.5° |
| N26 | C25 | C32 | H12 | 167.1° | 168.0° |
| N26 | C25 | C38 | H15 | 59.0° | 59.8° |
| N26 | C25 | C38 | H16 | 61.0° | 60.1° |
| N26 | C25 | C38 | H17 | 179.0° | 179.8° |
| C15 | C16 | C18 | H2 | 180.0° | 179.9° |
| C15 | C16 | C18 | C25 | 179.6° | 179.9° |
| C15 | C16 | C18 | C19 | 0.2° | 0.1° |
| C16 | C15 | C23 | C21 | 0.0° | 0.1° |
| C16 | C15 | C23 | H5 | 180.0° | 179.9° |
| C16 | C15 | N13 | H10 | 16.4° | 33.0° |
| C18 | C16 | C15 | C23 | 0.0° | 0.1° |
| C16 | C18 | C25 | C19 | 179.5° | 180.0° |
| C16 | C18 | C25 | C38 | 135.1° | 90.1° |
| C16 | C18 | C19 | C21 | 0.3° | 0.1° |
| C16 | C18 | C19 | H3 | 179.7° | 180.0° |
| C15 | C23 | C21 | H5 | 180.0° | 180.0° |
| C15 | C23 | C21 | C19 | 0.1° | 0.1° |
| C23 | C15 | C16 | H2 | 179.9° | 180.0° |
| C15 | C23 | C21 | H4 | 179.9° | 180.0° |
| C23 | C15 | N13 | H10 | 164.0° | 146.6° |
| C25 | C18 | C19 | C21 | 179.7° | 179.9° |
| C25 | C18 | C16 | H2 | 0.3° | 0.1° |
| C25 | C18 | C19 | H3 | 0.2° | 0.0° |
| C18 | C25 | C32 | H11 | 165.9° | 48.6° |
| C18 | C25 | C32 | H12 | 44.8° | 71.9° |
| C18 | C25 | C38 | H15 | 59.7° | 60.1° |
| C18 | C25 | C38 | H16 | 179.7° | 179.9° |
| C18 | C25 | C38 | H17 | 60.3° | 59.9° |
| C38 | C25 | C18 | C19 | 45.5° | 90.0° |
| C38 | C25 | C32 | H11 | 41.8° | 168.4° |
| C38 | C25 | C32 | H12 | 79.3° | 47.8° |
| C25 | C38 | H15 | H16 | 120.0° | 119.9° |
| C25 | C38 | H15 | H17 | 120.0° | 120.0° |
| C25 | C38 | H16 | H17 | 120.0° | 120.1° |
| C18 | C19 | C21 | C23 | 0.2° | 0.1° |
| C18 | C19 | C21 | H3 | 180.0° | 179.9° |
| C19 | C18 | C16 | H2 | 179.8° | 179.9° |
| C18 | C19 | C21 | H4 | 179.8° | 180.0° |
| C23 | C21 | C19 | H4 | 180.0° | 179.9° |
| C23 | C21 | C19 | H3 | 179.7° | 180.0° |
| C19 | C21 | C23 | H5 | 179.9° | 179.9° |
| H3 | C19 | C21 | H4 | 0.2° | 0.0° |
| H4 | C21 | C23 | H5 | 0.1° | 0.1° |
| H8 | C7 | C9 | H9 | 0.0° | 0.0° |
| H15 | C38 | H16 | H17 | 120.0° | 120.0° |
