DF1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C15 | C7 | sing | 1.48Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | N10 | sing | 1.38Å | 1.37Å | |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| N10 | C11 | sing | 1.47Å | 1.49Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | O13 | sing | 1.43Å | 1.46Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| N3 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N1 | C5 | doub | 1.33Å | 1.33Å | Aromatic |
| C5 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| N9 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| N9 | H9 | sing | 0.97Å | 1.02Å | |
| C8 | C16 | sing | 1.48Å | 1.40Å | Aromatic |
| C16 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C26 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C15 | 120.1° | 119.8° |
| C18 | C17 | H17 | 119.9° | 120.1° |
| C17 | C18 | C19 | 120.1° | 120.2° |
| C17 | C18 | H18 | 120.0° | 119.9° |
| C15 | C17 | H17 | 120.0° | 120.1° |
| C17 | C15 | C21 | 119.8° | 119.7° |
| C17 | C15 | C7 | 120.4° | 120.1° |
| C19 | C18 | H18 | 120.0° | 119.9° |
| C18 | C19 | C20 | 119.9° | 120.2° |
| C18 | C19 | H19 | 120.1° | 119.9° |
| C20 | C19 | H19 | 120.1° | 119.9° |
| C19 | C20 | C21 | 120.0° | 120.2° |
| C19 | C20 | H20 | 120.0° | 119.9° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | C15 | 120.2° | 119.9° |
| C20 | C21 | H21 | 119.9° | 120.1° |
| C15 | C21 | H21 | 119.9° | 120.0° |
| C21 | C15 | C7 | 119.8° | 120.1° |
| C15 | C7 | C6 | 125.6° | 126.9° |
| C15 | C7 | C8 | 124.8° | 126.8° |
| C6 | C7 | C8 | 108.3° | 106.3° |
| C7 | C6 | C4 | 134.9° | 134.7° |
| C7 | C6 | C5 | 106.1° | 106.6° |
| C7 | C8 | N9 | 106.6° | 109.1° |
| C7 | C8 | C16 | 128.1° | 125.5° |
| C4 | C6 | C5 | 118.8° | 118.7° |
| C6 | C4 | N10 | 120.9° | 120.8° |
| C6 | C4 | N3 | 119.1° | 118.4° |
| C6 | C5 | N1 | 119.8° | 118.5° |
| C6 | C5 | N9 | 108.7° | 107.8° |
| N10 | C4 | N3 | 120.0° | 120.8° |
| C4 | N10 | C11 | 120.9° | 120.0° |
| C4 | N10 | H10 | 119.6° | 120.0° |
| C4 | N3 | C2 | 120.5° | 121.0° |
| C11 | N10 | H10 | 119.6° | 120.0° |
| N10 | C11 | C12 | 106.2° | 109.5° |
| N10 | C11 | H111 | 113.5° | 109.5° |
| N10 | C11 | H112 | 113.5° | 109.5° |
| C12 | C11 | H111 | 113.5° | 109.5° |
| C12 | C11 | H112 | 113.4° | 109.5° |
| C11 | C12 | C14 | 111.4° | 109.5° |
| C11 | C12 | O13 | 111.4° | 109.4° |
| C11 | C12 | H12 | 107.1° | 109.4° |
| H111 | C11 | H112 | 97.0° | 109.4° |
| C14 | C12 | O13 | 112.4° | 109.5° |
| C14 | C12 | H12 | 107.1° | 109.4° |
| C12 | C14 | H141 | 111.4° | 109.5° |
| C12 | C14 | H142 | 111.5° | 109.5° |
| C12 | C14 | H143 | 111.5° | 109.4° |
| O13 | C12 | H12 | 107.0° | 109.5° |
| C12 | O13 | H13 | 111.4° | 106.8° |
| H141 | C14 | H142 | 111.5° | 109.5° |
| H141 | C14 | H143 | 111.5° | 109.4° |
| H142 | C14 | H143 | 98.9° | 109.4° |
| N3 | C2 | N1 | 120.8° | 122.7° |
| N3 | C2 | H2 | 119.6° | 118.7° |
| N1 | C2 | H2 | 119.6° | 118.6° |
| C2 | N1 | C5 | 121.0° | 120.7° |
| N1 | C5 | N9 | 131.5° | 133.7° |
| C5 | N9 | C8 | 109.7° | 110.3° |
| C5 | N9 | H9 | 125.1° | 124.8° |
| C8 | N9 | H9 | 125.1° | 124.9° |
| N9 | C8 | C16 | 124.6° | 125.5° |
| C8 | C16 | C22 | 121.2° | 120.1° |
| C8 | C16 | C26 | 118.5° | 120.2° |
| C22 | C16 | C26 | 119.6° | 119.7° |
| C16 | C22 | C23 | 119.6° | 119.8° |
| C16 | C22 | H22 | 120.2° | 120.1° |
| C16 | C26 | C25 | 120.8° | 119.8° |
| C16 | C26 | H26 | 119.6° | 120.1° |
| C23 | C22 | H22 | 120.3° | 120.0° |
| C22 | C23 | C24 | 120.0° | 120.2° |
| C22 | C23 | H23 | 120.0° | 120.0° |
| C24 | C23 | H23 | 120.0° | 119.8° |
| C23 | C24 | C25 | 119.8° | 120.3° |
| C23 | C24 | H24 | 120.1° | 119.9° |
| C25 | C24 | H24 | 120.1° | 119.9° |
| C24 | C25 | C26 | 119.9° | 120.1° |
| C24 | C25 | H25 | 120.1° | 119.9° |
| C26 | C25 | H25 | 120.1° | 120.0° |
| C25 | C26 | H26 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C15 | H17 | 180.0° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C17 | C15 | C21 | 0.5° | 0.2° |
| C18 | C17 | C15 | C7 | 179.9° | 180.0° |
| C15 | C17 | C18 | C19 | 0.4° | 0.1° |
| C15 | C17 | C18 | H18 | 179.6° | 180.0° |
| C17 | C15 | C21 | C20 | 0.2° | 0.5° |
| C17 | C15 | C21 | C7 | 179.5° | 179.8° |
| C17 | C15 | C21 | H21 | 179.8° | 180.0° |
| C17 | C15 | C7 | C6 | 61.0° | 119.7° |
| C17 | C15 | C7 | C8 | 133.2° | 59.9° |
| H17 | C17 | C18 | C19 | 179.6° | 180.0° |
| H17 | C17 | C18 | H18 | 0.4° | 0.1° |
| H17 | C17 | C15 | C21 | 179.5° | 179.8° |
| H17 | C17 | C15 | C7 | 0.0° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.3° |
| C18 | C19 | C20 | H20 | 179.6° | 180.0° |
| H18 | C18 | C19 | C20 | 179.9° | 180.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | C15 | 0.4° | 0.5° |
| C19 | C20 | C21 | H21 | 179.7° | 180.0° |
| H19 | C19 | C20 | C21 | 179.5° | 179.7° |
| H19 | C19 | C20 | H20 | 0.5° | 0.0° |
| C20 | C21 | C15 | H21 | 180.0° | 179.5° |
| C20 | C21 | C15 | C7 | 179.7° | 179.7° |
| H20 | C20 | C21 | C15 | 179.7° | 179.8° |
| H20 | C20 | C21 | H21 | 0.3° | 0.3° |
| C21 | C15 | C7 | C6 | 119.5° | 60.1° |
| C21 | C15 | C7 | C8 | 46.3° | 120.4° |
| H21 | C21 | C15 | C7 | 0.3° | 0.3° |
| C15 | C7 | C6 | C8 | 167.8° | 179.6° |
| C15 | C7 | C6 | C4 | 11.0° | 0.8° |
| C15 | C7 | C6 | C5 | 174.1° | 180.0° |
| C15 | C7 | C8 | N9 | 175.3° | 179.9° |
| C15 | C7 | C8 | C16 | 14.3° | 0.2° |
| C7 | C6 | C4 | C5 | 174.5° | 179.0° |
| C7 | C6 | C4 | N10 | 4.6° | 0.8° |
| C7 | C6 | C4 | N3 | 175.5° | 179.5° |
| C7 | C6 | C5 | N1 | 176.6° | 179.8° |
| C7 | C6 | C5 | N9 | 2.8° | 0.4° |
| C6 | C7 | C8 | N9 | 7.4° | 0.3° |
| C6 | C7 | C8 | C16 | 177.8° | 179.8° |
| C8 | C7 | C6 | C4 | 178.8° | 179.5° |
| C8 | C7 | C6 | C5 | 6.3° | 0.4° |
| C7 | C8 | N9 | C5 | 5.7° | 0.1° |
| C7 | C8 | N9 | C16 | 170.8° | 179.9° |
| C7 | C8 | N9 | H9 | 174.3° | 179.9° |
| C7 | C8 | C16 | C22 | 5.4° | 120.1° |
| C7 | C8 | C16 | C26 | 165.2° | 59.6° |
| C6 | C4 | N10 | N3 | 179.9° | 179.7° |
| C6 | C4 | N10 | C11 | 117.1° | 179.7° |
| C6 | C4 | N10 | H10 | 62.9° | 0.4° |
| C6 | C4 | N3 | C2 | 1.5° | 0.2° |
| C4 | C6 | C5 | N1 | 0.6° | 0.5° |
| C4 | C6 | C5 | N9 | 178.7° | 179.6° |
| C5 | C6 | C4 | N10 | 179.1° | 179.8° |
| C5 | C6 | C4 | N3 | 1.0° | 0.5° |
| C6 | C5 | N1 | C2 | 0.7° | 0.2° |
| C6 | C5 | N1 | N9 | 179.2° | 179.8° |
| C6 | C5 | N9 | C8 | 1.9° | 0.2° |
| C6 | C5 | N9 | H9 | 178.1° | 179.8° |
| C4 | N10 | C11 | H10 | 180.0° | 179.9° |
| C4 | N10 | C11 | C12 | 70.8° | 180.0° |
| C4 | N10 | C11 | H111 | 54.5° | 59.9° |
| C4 | N10 | C11 | H112 | 164.0° | 60.1° |
| N10 | C4 | N3 | C2 | 178.6° | 179.9° |
| N3 | C4 | N10 | C11 | 62.8° | 0.1° |
| N3 | C4 | N10 | H10 | 117.2° | 180.0° |
| C4 | N3 | C2 | N1 | 1.5° | 0.1° |
| C4 | N3 | C2 | H2 | 178.5° | 180.0° |
| N10 | C11 | C12 | H111 | 125.3° | 120.1° |
| N10 | C11 | C12 | H112 | 125.3° | 120.0° |
| N10 | C11 | H111 | H112 | 119.4° | 120.0° |
| N10 | C11 | C12 | C14 | 145.1° | 179.9° |
| N10 | C11 | C12 | O13 | 88.5° | 60.0° |
| N10 | C11 | C12 | H12 | 28.3° | 60.0° |
| H10 | N10 | C11 | C12 | 109.2° | 0.1° |
| H10 | N10 | C11 | H111 | 125.5° | 120.0° |
| H10 | N10 | C11 | H112 | 16.0° | 120.0° |
| C12 | C11 | H111 | H112 | 119.4° | 120.0° |
| C11 | C12 | C14 | O13 | 125.9° | 120.0° |
| C11 | C12 | C14 | H12 | 116.8° | 119.9° |
| C11 | C12 | O13 | H12 | 116.8° | 119.9° |
| C11 | C12 | C14 | H141 | 180.0° | 180.0° |
| C11 | C12 | C14 | H142 | 54.7° | 59.9° |
| C11 | C12 | C14 | H143 | 54.8° | 60.0° |
| C11 | C12 | O13 | H13 | 180.0° | 60.1° |
| H111 | C11 | C12 | C14 | 89.6° | 60.0° |
| H111 | C11 | C12 | O13 | 36.8° | 60.1° |
| H111 | C11 | C12 | H12 | 153.6° | 180.0° |
| H112 | C11 | C12 | C14 | 19.8° | 60.0° |
| H112 | C11 | C12 | O13 | 146.3° | 180.0° |
| H112 | C11 | C12 | H12 | 97.0° | 60.0° |
| C14 | C12 | O13 | H12 | 117.3° | 120.0° |
| C12 | C14 | H141 | H142 | 125.2° | 120.1° |
| C12 | C14 | H141 | H143 | 125.3° | 120.0° |
| C12 | C14 | H142 | H143 | 117.4° | 120.0° |
| C14 | C12 | O13 | H13 | 54.1° | 59.9° |
| O13 | C12 | C14 | H141 | 54.1° | 60.0° |
| O13 | C12 | C14 | H142 | 71.2° | 180.0° |
| O13 | C12 | C14 | H143 | 179.3° | 60.0° |
| H12 | C12 | C14 | H141 | 63.2° | 60.1° |
| H12 | C12 | C14 | H142 | 171.5° | 60.0° |
| H12 | C12 | C14 | H143 | 62.1° | 180.0° |
| H12 | C12 | O13 | H13 | 63.2° | 180.0° |
| H141 | C14 | H142 | H143 | 117.4° | 120.0° |
| N3 | C2 | N1 | H2 | 180.0° | 179.9° |
| N3 | C2 | N1 | C5 | 1.1° | 0.1° |
| C2 | N1 | C5 | N9 | 178.5° | 180.0° |
| H2 | C2 | N1 | C5 | 178.9° | 180.0° |
| N1 | C5 | N9 | C8 | 178.9° | 180.0° |
| N1 | C5 | N9 | H9 | 1.1° | 0.0° |
| C5 | N9 | C8 | H9 | 180.0° | 180.0° |
| C5 | N9 | C8 | C16 | 176.5° | 180.0° |
| N9 | C8 | C16 | C22 | 174.1° | 60.0° |
| N9 | C8 | C16 | C26 | 3.6° | 120.2° |
| H9 | N9 | C8 | C16 | 3.5° | 0.0° |
| C8 | C16 | C22 | C26 | 170.4° | 179.8° |
| C8 | C16 | C22 | C23 | 178.3° | 180.0° |
| C8 | C16 | C22 | H22 | 1.7° | 0.0° |
| C8 | C16 | C26 | C25 | 176.2° | 179.8° |
| C8 | C16 | C26 | H26 | 3.8° | 0.3° |
| C16 | C22 | C23 | H22 | 180.0° | 180.0° |
| C16 | C22 | C23 | C24 | 6.0° | 0.0° |
| C16 | C22 | C23 | H23 | 174.0° | 180.0° |
| C22 | C16 | C26 | C25 | 5.5° | 0.5° |
| C22 | C16 | C26 | H26 | 174.5° | 180.0° |
| C26 | C16 | C22 | C23 | 7.9° | 0.2° |
| C26 | C16 | C22 | H22 | 172.1° | 179.8° |
| C16 | C26 | C25 | C24 | 1.3° | 0.5° |
| C16 | C26 | C25 | H26 | 180.0° | 179.5° |
| C16 | C26 | C25 | H25 | 178.8° | 179.8° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.8° | 0.0° |
| C22 | C23 | C24 | H24 | 178.2° | 180.0° |
| H22 | C22 | C23 | C24 | 174.0° | 180.0° |
| H22 | C22 | C23 | H23 | 6.0° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.7° | 0.2° |
| C23 | C24 | C25 | H25 | 179.3° | 180.0° |
| H23 | C23 | C24 | C25 | 178.3° | 180.0° |
| H23 | C23 | C24 | H24 | 1.8° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C24 | C25 | C26 | H26 | 178.8° | 180.0° |
| H24 | C24 | C25 | C26 | 179.4° | 179.8° |
| H24 | C24 | C25 | H25 | 0.7° | 0.0° |
| H25 | C25 | C26 | H26 | 1.2° | 0.3° |
