O94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| F26 | C23 | sing | 1.35Å | 1.38Å | |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.55Å | |
| C20 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | N15 | sing | 1.47Å | 1.49Å | |
| C13 | C12 | sing | 1.53Å | 1.48Å | |
| C19 | C17 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.49Å | |
| N15 | C17 | sing | 1.35Å | 1.43Å | |
| N15 | C16 | sing | 1.47Å | 1.49Å | |
| C17 | O18 | doub | 1.21Å | 1.17Å | |
| C16 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C06 | sing | 1.51Å | 1.54Å | |
| C04 | C03 | doub | 1.37Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.43Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.46Å | 1.46Å | Aromatic |
| C06 | N07 | doub | 1.30Å | 1.32Å | Aromatic |
| C05 | C09 | doub | 1.41Å | 1.39Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.41Å | |
| C02 | N10 | doub | 1.32Å | 1.34Å | Aromatic |
| N07 | N08 | sing | 1.40Å | 1.37Å | Aromatic |
| C09 | N10 | sing | 1.33Å | 1.38Å | Aromatic |
| C09 | N08 | sing | 1.37Å | 1.36Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| O01 | H20 | sing | 0.97Å | 0.95Å | |
| N08 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C23 | 119.7° | 120.0° |
| C22 | C21 | C20 | 121.4° | 120.0° |
| C22 | C21 | H3 | 119.3° | 120.0° |
| C21 | C22 | H4 | 120.2° | 120.0° |
| C22 | C23 | F26 | 118.6° | 120.0° |
| C22 | C23 | C24 | 119.5° | 120.0° |
| C23 | C22 | H4 | 120.1° | 120.0° |
| F26 | C23 | C24 | 121.9° | 120.0° |
| C21 | C20 | C19 | 117.6° | 119.9° |
| C21 | C20 | C25 | 118.8° | 120.1° |
| C20 | C21 | H3 | 119.3° | 120.0° |
| C23 | C24 | C25 | 120.8° | 120.0° |
| C23 | C24 | H5 | 119.6° | 120.0° |
| C19 | C20 | C25 | 123.6° | 120.0° |
| C20 | C19 | C17 | 116.5° | 109.4° |
| C20 | C19 | H17 | 107.7° | 109.5° |
| C20 | C19 | H18 | 107.7° | 109.5° |
| C20 | C25 | C24 | 119.8° | 120.0° |
| C20 | C25 | H19 | 120.1° | 119.9° |
| C25 | C24 | H5 | 119.6° | 120.0° |
| C24 | C25 | H19 | 120.1° | 120.0° |
| C13 | C14 | N15 | 110.4° | 108.8° |
| C14 | C13 | C12 | 112.2° | 109.3° |
| C14 | C13 | H1 | 108.8° | 109.5° |
| C14 | C13 | H2 | 108.8° | 109.5° |
| C13 | C14 | H13 | 109.2° | 109.6° |
| C13 | C14 | H14 | 109.3° | 109.6° |
| C14 | N15 | C17 | 125.3° | 120.7° |
| C14 | N15 | C16 | 110.4° | 118.7° |
| N15 | C14 | H13 | 109.2° | 109.6° |
| N15 | C14 | H14 | 109.2° | 109.6° |
| C13 | C12 | C11 | 115.1° | 109.5° |
| C12 | C13 | H1 | 108.8° | 109.5° |
| C12 | C13 | H2 | 108.8° | 109.5° |
| C13 | C12 | H11 | 108.1° | 109.5° |
| C13 | C12 | H12 | 108.1° | 109.5° |
| C19 | C17 | N15 | 122.1° | 120.0° |
| C19 | C17 | O18 | 119.6° | 120.0° |
| C17 | C19 | H17 | 107.7° | 109.5° |
| C17 | C19 | H18 | 107.7° | 109.5° |
| C12 | C11 | C16 | 108.7° | 109.3° |
| C12 | C11 | C06 | 104.7° | 109.5° |
| C12 | C11 | H10 | 108.6° | 109.5° |
| C11 | C12 | H11 | 108.0° | 109.5° |
| C11 | C12 | H12 | 108.0° | 109.4° |
| C17 | N15 | C16 | 124.2° | 120.6° |
| N15 | C17 | O18 | 118.3° | 120.0° |
| N15 | C16 | C11 | 108.9° | 108.7° |
| N15 | C16 | H15 | 109.6° | 109.5° |
| N15 | C16 | H16 | 109.6° | 109.6° |
| C16 | C11 | C06 | 118.5° | 109.5° |
| C16 | C11 | H10 | 108.1° | 109.5° |
| C11 | C16 | H15 | 109.6° | 109.6° |
| C11 | C16 | H16 | 109.6° | 109.6° |
| C11 | C06 | C05 | 132.1° | 126.2° |
| C11 | C06 | N07 | 121.1° | 126.2° |
| C06 | C11 | H10 | 108.0° | 109.5° |
| C03 | C04 | C05 | 119.6° | 118.3° |
| C04 | C03 | C02 | 120.9° | 119.6° |
| C04 | C03 | H6 | 119.5° | 120.2° |
| C03 | C04 | H7 | 120.2° | 120.9° |
| C04 | C05 | C06 | 136.6° | 134.2° |
| C04 | C05 | C09 | 116.1° | 119.4° |
| C05 | C04 | H7 | 120.2° | 120.9° |
| C03 | C02 | O01 | 119.4° | 119.3° |
| C03 | C02 | N10 | 118.4° | 121.4° |
| C02 | C03 | H6 | 119.6° | 120.1° |
| C05 | C06 | N07 | 106.7° | 107.6° |
| C06 | C05 | C09 | 107.3° | 106.5° |
| C06 | N07 | N08 | 109.1° | 110.1° |
| C05 | C09 | N10 | 122.8° | 119.9° |
| C05 | C09 | N08 | 105.8° | 106.6° |
| O01 | C02 | N10 | 122.2° | 119.3° |
| C02 | O01 | H20 | 109.5° | 114.0° |
| C02 | N10 | C09 | 122.1° | 121.4° |
| N07 | N08 | C09 | 111.0° | 109.2° |
| N07 | N08 | H8 | 124.5° | 125.4° |
| N10 | C09 | N08 | 131.4° | 133.5° |
| C09 | N08 | H8 | 124.5° | 125.4° |
| H1 | C13 | H2 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.4° | 109.4° |
| H13 | C14 | H14 | 109.5° | 109.7° |
| H15 | C16 | H16 | 109.4° | 109.8° |
| H17 | C19 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C23 | H4 | 180.0° | 180.0° |
| C21 | C22 | C23 | F26 | 179.6° | 180.0° |
| C22 | C21 | C20 | H3 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.6° | 0.1° |
| C22 | C21 | C20 | C19 | 179.8° | 180.0° |
| C22 | C21 | C20 | C25 | 1.3° | 0.3° |
| C22 | C23 | F26 | C24 | 179.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.5° | 0.0° |
| C22 | C23 | C24 | C25 | 0.8° | 0.2° |
| C23 | C22 | C21 | H3 | 179.5° | 180.0° |
| C22 | C23 | C24 | H5 | 179.3° | 179.8° |
| F26 | C23 | C24 | C25 | 179.7° | 179.7° |
| F26 | C23 | C22 | H4 | 0.5° | 0.0° |
| F26 | C23 | C24 | H5 | 0.3° | 0.2° |
| C21 | C20 | C19 | C25 | 178.9° | 179.7° |
| C21 | C20 | C25 | C24 | 1.0° | 0.5° |
| C21 | C20 | C19 | C17 | 142.3° | 90.3° |
| C20 | C21 | C22 | H4 | 179.5° | 180.0° |
| C21 | C20 | C19 | H17 | 96.7° | 149.7° |
| C21 | C20 | C19 | H18 | 21.3° | 29.7° |
| C21 | C20 | C25 | H19 | 178.9° | 179.8° |
| C23 | C24 | C25 | C20 | 0.1° | 0.5° |
| C23 | C24 | C25 | H5 | 180.0° | 179.6° |
| C24 | C23 | C22 | H4 | 179.4° | 179.9° |
| C23 | C24 | C25 | H19 | 179.9° | 179.8° |
| C19 | C20 | C25 | C24 | 179.9° | 179.8° |
| C20 | C19 | C17 | H17 | 121.0° | 120.0° |
| C20 | C19 | C17 | H18 | 121.0° | 120.0° |
| C20 | C19 | C17 | N15 | 69.6° | 180.0° |
| C20 | C19 | C17 | O18 | 111.1° | 0.0° |
| C19 | C20 | C21 | H3 | 0.2° | 0.0° |
| C20 | C19 | H17 | H18 | 116.8° | 120.0° |
| C19 | C20 | C25 | H19 | 0.1° | 0.1° |
| C20 | C25 | C24 | H19 | 180.0° | 179.7° |
| C25 | C20 | C19 | C17 | 38.8° | 90.0° |
| C25 | C20 | C21 | H3 | 178.7° | 179.7° |
| C20 | C25 | C24 | H5 | 179.9° | 180.0° |
| C25 | C20 | C19 | H17 | 82.2° | 30.0° |
| C25 | C20 | C19 | H18 | 159.8° | 150.0° |
| C13 | C14 | N15 | H13 | 120.1° | 119.8° |
| C13 | C14 | N15 | H14 | 120.2° | 119.8° |
| C14 | C13 | C12 | H1 | 120.4° | 120.0° |
| C14 | C13 | C12 | H2 | 120.4° | 120.0° |
| C14 | C13 | C12 | C11 | 49.9° | 61.4° |
| C13 | C14 | N15 | C17 | 117.9° | 126.4° |
| C13 | C14 | N15 | C16 | 58.9° | 53.6° |
| C14 | C13 | H1 | H2 | 118.8° | 120.1° |
| C14 | C13 | C12 | H11 | 71.0° | 58.7° |
| C14 | C13 | C12 | H12 | 170.7° | 178.6° |
| C13 | C14 | H13 | H14 | 119.6° | 120.4° |
| N15 | C14 | C13 | C12 | 50.9° | 54.6° |
| C14 | N15 | C17 | C19 | 1.7° | 0.0° |
| C14 | N15 | C17 | C16 | 176.4° | 180.0° |
| C14 | N15 | C17 | O18 | 179.0° | 180.0° |
| C14 | N15 | C16 | C11 | 63.2° | 53.6° |
| N15 | C14 | C13 | H1 | 171.3° | 65.4° |
| N15 | C14 | C13 | H2 | 69.4° | 174.6° |
| N15 | C14 | H13 | H14 | 119.6° | 120.3° |
| C14 | N15 | C16 | H15 | 176.8° | 66.2° |
| C14 | N15 | C16 | H16 | 56.7° | 173.4° |
| C13 | C12 | C11 | H11 | 120.8° | 120.1° |
| C13 | C12 | C11 | H12 | 120.8° | 120.0° |
| C13 | C12 | C11 | C16 | 53.1° | 61.4° |
| C13 | C12 | C11 | C06 | 179.4° | 178.7° |
| C12 | C13 | H1 | H2 | 118.7° | 120.1° |
| C13 | C12 | C11 | H10 | 64.3° | 58.6° |
| C13 | C12 | H11 | H12 | 117.5° | 120.0° |
| C12 | C13 | C14 | H13 | 171.1° | 174.4° |
| C12 | C13 | C14 | H14 | 69.2° | 65.1° |
| C19 | C17 | N15 | O18 | 179.3° | 180.0° |
| C19 | C17 | N15 | C16 | 178.0° | 180.0° |
| C17 | C19 | H17 | H18 | 116.8° | 120.0° |
| C12 | C11 | C16 | N15 | 58.5° | 54.6° |
| C12 | C11 | C16 | C06 | 119.2° | 119.9° |
| C12 | C11 | C16 | H10 | 117.7° | 120.0° |
| C12 | C11 | C06 | H10 | 115.6° | 120.1° |
| C12 | C11 | C06 | C05 | 54.8° | 120.1° |
| C12 | C11 | C06 | N07 | 129.0° | 59.9° |
| C11 | C12 | C13 | H1 | 170.3° | 58.6° |
| C11 | C12 | C13 | H2 | 70.5° | 178.6° |
| C11 | C12 | H11 | H12 | 117.4° | 119.9° |
| C12 | C11 | C16 | H15 | 178.5° | 65.1° |
| C12 | C11 | C16 | H16 | 61.4° | 174.4° |
| C17 | N15 | C16 | C11 | 113.6° | 126.4° |
| C17 | N15 | C14 | H13 | 2.2° | 6.6° |
| C17 | N15 | C14 | H14 | 121.9° | 113.8° |
| C17 | N15 | C16 | H15 | 6.3° | 113.8° |
| C17 | N15 | C16 | H16 | 126.4° | 6.6° |
| N15 | C17 | C19 | H17 | 169.4° | 60.0° |
| N15 | C17 | C19 | H18 | 51.4° | 60.0° |
| C16 | N15 | C17 | O18 | 2.7° | 0.0° |
| N15 | C16 | C11 | H15 | 119.9° | 119.7° |
| N15 | C16 | C11 | H16 | 119.9° | 119.7° |
| N15 | C16 | C11 | C06 | 177.8° | 174.6° |
| N15 | C16 | C11 | H10 | 59.1° | 65.4° |
| C16 | N15 | C14 | H13 | 179.0° | 173.4° |
| C16 | N15 | C14 | H14 | 61.2° | 66.2° |
| N15 | C16 | H15 | H16 | 120.2° | 120.3° |
| O18 | C17 | C19 | H17 | 9.9° | 120.0° |
| O18 | C17 | C19 | H18 | 127.9° | 120.0° |
| C16 | C11 | C06 | H10 | 123.1° | 120.1° |
| C16 | C11 | C06 | C05 | 66.5° | 120.1° |
| C16 | C11 | C06 | N07 | 109.7° | 59.9° |
| C16 | C11 | C12 | H11 | 67.8° | 58.7° |
| C16 | C11 | C12 | H12 | 173.9° | 178.6° |
| C11 | C16 | H15 | H16 | 120.3° | 120.4° |
| C11 | C06 | C05 | C04 | 2.2° | 0.0° |
| C11 | C06 | C05 | N07 | 176.6° | 180.0° |
| C11 | C06 | C05 | C09 | 177.0° | 179.9° |
| C11 | C06 | N07 | N08 | 177.7° | 180.0° |
| C06 | C11 | C12 | H11 | 59.7° | 61.2° |
| C06 | C11 | C12 | H12 | 58.6° | 58.7° |
| C06 | C11 | C16 | H15 | 62.3° | 54.9° |
| C06 | C11 | C16 | H16 | 57.8° | 65.7° |
| C03 | C04 | C05 | H7 | 180.0° | 180.0° |
| C04 | C03 | C02 | H6 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 179.3° | 180.0° |
| C03 | C04 | C05 | C09 | 1.5° | 0.1° |
| C04 | C03 | C02 | O01 | 179.5° | 180.0° |
| C04 | C03 | C02 | N10 | 0.3° | 0.3° |
| C05 | C04 | C03 | C02 | 1.1° | 0.0° |
| C04 | C05 | C06 | C09 | 179.2° | 180.0° |
| C04 | C05 | C06 | N07 | 178.8° | 180.0° |
| C04 | C05 | C09 | N10 | 1.2° | 0.2° |
| C04 | C05 | C09 | N08 | 179.4° | 180.0° |
| C05 | C04 | C03 | H6 | 178.9° | 180.0° |
| C03 | C02 | O01 | N10 | 179.8° | 179.7° |
| C03 | C02 | N10 | C09 | 0.1° | 0.6° |
| C02 | C03 | C04 | H7 | 178.9° | 180.0° |
| C03 | C02 | O01 | H20 | 179.9° | 89.7° |
| C05 | C06 | N07 | N08 | 0.6° | 0.0° |
| C06 | C05 | C09 | N10 | 179.4° | 179.8° |
| C06 | C05 | C09 | N08 | 0.0° | 0.0° |
| C06 | C05 | C04 | H7 | 0.7° | 0.0° |
| C05 | C06 | C11 | H10 | 170.4° | 0.0° |
| N07 | C06 | C05 | C09 | 0.4° | 0.0° |
| C06 | N07 | N08 | C09 | 0.6° | 0.0° |
| N07 | C06 | C11 | H10 | 13.4° | 180.0° |
| C06 | N07 | N08 | H8 | 179.4° | 179.9° |
| C05 | C09 | N10 | C02 | 0.4° | 0.5° |
| C05 | C09 | N08 | N07 | 0.3° | 0.0° |
| C05 | C09 | N10 | N08 | 179.2° | 179.8° |
| C09 | C05 | C04 | H7 | 178.5° | 179.9° |
| C05 | C09 | N08 | H8 | 179.6° | 179.9° |
| O01 | C02 | N10 | C09 | 179.9° | 179.8° |
| O01 | C02 | C03 | H6 | 0.5° | 0.0° |
| C02 | N10 | C09 | N08 | 179.7° | 179.7° |
| N10 | C02 | C03 | H6 | 179.7° | 179.7° |
| N10 | C02 | O01 | H20 | 0.0° | 89.9° |
| N07 | N08 | C09 | N10 | 179.7° | 179.7° |
| N07 | N08 | C09 | H8 | 180.0° | 179.9° |
| N10 | C09 | N08 | H8 | 0.3° | 0.4° |
| H1 | C13 | C12 | H11 | 49.4° | 178.6° |
| H1 | C13 | C12 | H12 | 68.9° | 61.4° |
| H1 | C13 | C14 | H13 | 68.5° | 54.4° |
| H1 | C13 | C14 | H14 | 51.2° | 174.9° |
| H2 | C13 | C12 | H11 | 168.6° | 61.3° |
| H2 | C13 | C12 | H12 | 50.3° | 58.6° |
| H2 | C13 | C14 | H13 | 50.7° | 65.6° |
| H2 | C13 | C14 | H14 | 170.4° | 54.8° |
| H3 | C21 | C22 | H4 | 0.5° | 0.0° |
| H5 | C24 | C25 | H19 | 0.1° | 0.3° |
| H6 | C03 | C04 | H7 | 1.2° | 0.0° |
| H10 | C11 | C12 | H11 | 174.9° | 178.7° |
| H10 | C11 | C12 | H12 | 56.6° | 61.4° |
| H10 | C11 | C16 | H15 | 60.8° | 174.9° |
| H10 | C11 | C16 | H16 | 179.1° | 54.4° |
