Y99
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N19 | C18 | trip | 1.14Å | 1.13Å | |
| C18 | C17 | sing | 1.43Å | 1.52Å | |
| C17 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | N16 | sing | 1.33Å | 1.31Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| N16 | N15 | doub | 1.28Å | 1.33Å | Aromatic |
| C21 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| N15 | C14 | sing | 1.33Å | 1.31Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.43Å | |
| N13 | C22 | sing | 1.47Å | 1.48Å | |
| N13 | C12 | sing | 1.47Å | 1.49Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C23 | N10 | sing | 1.47Å | 1.41Å | |
| C11 | N10 | sing | 1.47Å | 1.41Å | |
| N10 | C09 | sing | 1.35Å | 1.43Å | |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| C09 | O24 | doub | 1.21Å | 1.18Å | |
| C08 | C07 | sing | 1.51Å | 1.51Å | |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.52Å | |
| F21 | C01 | sing | 1.40Å | 1.36Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| F23 | C01 | sing | 1.40Å | 1.37Å | |
| C01 | F22 | sing | 1.40Å | 1.36Å | |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | C18 | C17 | 179.4° | 179.9° |
| C18 | C17 | C20 | 120.2° | 120.1° |
| C18 | C17 | N16 | 119.7° | 120.1° |
| C20 | C17 | N16 | 120.1° | 119.7° |
| C17 | C20 | C21 | 119.0° | 118.0° |
| C17 | C20 | H13 | 120.5° | 121.0° |
| C17 | N16 | N15 | 121.8° | 122.1° |
| C20 | C21 | C14 | 115.7° | 118.1° |
| C21 | C20 | H13 | 120.5° | 121.1° |
| C20 | C21 | H14 | 122.2° | 121.0° |
| N16 | N15 | C14 | 121.3° | 122.2° |
| C21 | C14 | N15 | 122.2° | 119.9° |
| C21 | C14 | N13 | 119.2° | 120.0° |
| C14 | C21 | H14 | 122.2° | 121.0° |
| N15 | C14 | N13 | 118.6° | 120.1° |
| C14 | N13 | C22 | 121.5° | 111.0° |
| C14 | N13 | C12 | 120.4° | 111.0° |
| C22 | N13 | C12 | 110.2° | 111.3° |
| N13 | C22 | C23 | 109.8° | 109.3° |
| N13 | C22 | H15 | 109.4° | 109.5° |
| N13 | C22 | H16 | 109.4° | 109.5° |
| N13 | C12 | C11 | 111.0° | 109.3° |
| N13 | C12 | H11 | 109.1° | 109.5° |
| N13 | C12 | H12 | 109.1° | 109.5° |
| C22 | C23 | N10 | 114.5° | 108.5° |
| C23 | C22 | H15 | 109.4° | 109.5° |
| C23 | C22 | H16 | 109.4° | 109.5° |
| C22 | C23 | H17 | 108.2° | 109.7° |
| C22 | C23 | H18 | 108.2° | 109.6° |
| C12 | C11 | N10 | 113.4° | 108.6° |
| C12 | C11 | H9 | 108.5° | 109.7° |
| C12 | C11 | H10 | 108.5° | 109.8° |
| C11 | C12 | H11 | 109.1° | 109.5° |
| C11 | C12 | H12 | 109.1° | 109.5° |
| C23 | N10 | C11 | 118.6° | 118.2° |
| C23 | N10 | C09 | 120.1° | 120.9° |
| N10 | C23 | H17 | 108.2° | 109.5° |
| N10 | C23 | H18 | 108.2° | 109.6° |
| C11 | N10 | C09 | 121.3° | 120.9° |
| N10 | C11 | H9 | 108.5° | 109.6° |
| N10 | C11 | H10 | 108.4° | 109.6° |
| N10 | C09 | C08 | 117.3° | 120.0° |
| N10 | C09 | O24 | 120.0° | 120.0° |
| C08 | C09 | O24 | 122.7° | 120.0° |
| C09 | C08 | C07 | 110.6° | 109.5° |
| C09 | C08 | H7 | 109.2° | 109.4° |
| C09 | C08 | H8 | 109.2° | 109.4° |
| C08 | C07 | C06 | 120.0° | 120.0° |
| C08 | C07 | C25 | 118.9° | 120.0° |
| C07 | C08 | H7 | 109.2° | 109.5° |
| C07 | C08 | H8 | 109.2° | 109.5° |
| C07 | C06 | C05 | 119.3° | 120.0° |
| C06 | C07 | C25 | 121.1° | 120.0° |
| C07 | C06 | H6 | 120.4° | 120.0° |
| C06 | C05 | C04 | 119.8° | 120.0° |
| C06 | C05 | H5 | 120.1° | 120.0° |
| C05 | C06 | H6 | 120.4° | 120.0° |
| C07 | C25 | C26 | 119.4° | 120.0° |
| C07 | C25 | H19 | 120.3° | 120.0° |
| C05 | C04 | C26 | 120.5° | 120.0° |
| C05 | C04 | C02 | 120.4° | 120.0° |
| C04 | C05 | H5 | 120.1° | 120.0° |
| C25 | C26 | C04 | 119.9° | 120.0° |
| C26 | C25 | H19 | 120.3° | 119.9° |
| C25 | C26 | H20 | 120.1° | 120.0° |
| C26 | C04 | C02 | 119.0° | 120.0° |
| C04 | C26 | H20 | 120.1° | 120.0° |
| C04 | C02 | C03 | 110.9° | 109.5° |
| C04 | C02 | C01 | 110.4° | 109.5° |
| C04 | C02 | H1 | 108.1° | 109.4° |
| F21 | C01 | C02 | 109.1° | 109.5° |
| F21 | C01 | F23 | 109.9° | 109.5° |
| F21 | C01 | F22 | 109.5° | 109.4° |
| C03 | C02 | C01 | 111.0° | 109.5° |
| C03 | C02 | H1 | 108.1° | 109.5° |
| C02 | C03 | H2 | 109.5° | 109.5° |
| C02 | C03 | H3 | 109.5° | 109.5° |
| C02 | C03 | H4 | 109.5° | 109.5° |
| C02 | C01 | F23 | 110.1° | 109.5° |
| C02 | C01 | F22 | 108.4° | 109.5° |
| C01 | C02 | H1 | 108.1° | 109.5° |
| F23 | C01 | F22 | 109.9° | 109.4° |
| H2 | C03 | H3 | 109.4° | 109.4° |
| H2 | C03 | H4 | 109.5° | 109.4° |
| H3 | C03 | H4 | 109.4° | 109.4° |
| H7 | C08 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.6° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C18 | C17 | C20 | 16.8° | 97.6° |
| N19 | C18 | C17 | N16 | 163.6° | 82.7° |
| C18 | C17 | C20 | N16 | 179.5° | 179.7° |
| C18 | C17 | C20 | C21 | 179.8° | 179.9° |
| C18 | C17 | N16 | N15 | 180.0° | 180.0° |
| C18 | C17 | C20 | H13 | 0.2° | 0.3° |
| C17 | C20 | C21 | H13 | 180.0° | 179.8° |
| C20 | C17 | N16 | N15 | 0.4° | 0.3° |
| C17 | C20 | C21 | C14 | 0.1° | 0.1° |
| C17 | C20 | C21 | H14 | 179.9° | 180.0° |
| N16 | C17 | C20 | C21 | 0.3° | 0.2° |
| C17 | N16 | N15 | C14 | 0.2° | 0.0° |
| N16 | C17 | C20 | H13 | 179.7° | 180.0° |
| C20 | C21 | C14 | H14 | 180.0° | 179.9° |
| C20 | C21 | C14 | N15 | 0.3° | 0.4° |
| C20 | C21 | C14 | N13 | 179.3° | 180.0° |
| N16 | N15 | C14 | C21 | 0.1° | 0.4° |
| N16 | N15 | C14 | N13 | 179.2° | 180.0° |
| C21 | C14 | N15 | N13 | 179.1° | 179.6° |
| C21 | C14 | N13 | C22 | 34.4° | 179.9° |
| C21 | C14 | N13 | C12 | 179.7° | 55.8° |
| C14 | C21 | C20 | H13 | 179.9° | 179.7° |
| N15 | C14 | N13 | C22 | 146.5° | 0.3° |
| N15 | C14 | N13 | C12 | 0.6° | 124.6° |
| N15 | C14 | C21 | H14 | 179.7° | 179.7° |
| C14 | N13 | C22 | C12 | 149.0° | 124.1° |
| C14 | N13 | C22 | C23 | 154.0° | 172.8° |
| C14 | N13 | C12 | C11 | 153.2° | 172.8° |
| C14 | N13 | C12 | H11 | 86.5° | 52.8° |
| C14 | N13 | C12 | H12 | 33.0° | 67.2° |
| N13 | C14 | C21 | H14 | 0.7° | 0.1° |
| C14 | N13 | C22 | H15 | 34.0° | 67.3° |
| C14 | N13 | C22 | H16 | 86.0° | 52.8° |
| N13 | C22 | C23 | H15 | 120.1° | 119.9° |
| N13 | C22 | C23 | H16 | 120.1° | 120.0° |
| C22 | N13 | C12 | C11 | 57.4° | 63.1° |
| N13 | C22 | C23 | N10 | 49.1° | 53.8° |
| C22 | N13 | C12 | H11 | 62.9° | 176.9° |
| C22 | N13 | C12 | H12 | 177.6° | 56.9° |
| N13 | C22 | H15 | H16 | 119.9° | 120.1° |
| N13 | C22 | C23 | H17 | 71.6° | 65.8° |
| N13 | C22 | C23 | H18 | 169.9° | 173.5° |
| C12 | N13 | C22 | C23 | 57.0° | 63.1° |
| N13 | C12 | C11 | H11 | 120.2° | 119.9° |
| N13 | C12 | C11 | H12 | 120.2° | 120.0° |
| N13 | C12 | C11 | N10 | 48.6° | 53.8° |
| N13 | C12 | C11 | H9 | 169.2° | 173.5° |
| N13 | C12 | C11 | H10 | 72.0° | 66.0° |
| N13 | C12 | H11 | H12 | 119.3° | 120.1° |
| C12 | N13 | C22 | H15 | 177.0° | 56.8° |
| C12 | N13 | C22 | H16 | 63.0° | 176.9° |
| C22 | C23 | N10 | H17 | 120.8° | 119.7° |
| C22 | C23 | N10 | H18 | 120.7° | 119.7° |
| C22 | C23 | N10 | C11 | 42.7° | 51.1° |
| C22 | C23 | N10 | C09 | 136.9° | 128.8° |
| C23 | C22 | H15 | H16 | 119.8° | 120.1° |
| C22 | C23 | H17 | H18 | 117.7° | 120.5° |
| C12 | C11 | N10 | C23 | 41.9° | 51.2° |
| C12 | C11 | N10 | H9 | 120.6° | 119.7° |
| C12 | C11 | N10 | H10 | 120.6° | 120.0° |
| C12 | C11 | N10 | C09 | 137.6° | 128.8° |
| C12 | C11 | H9 | H10 | 118.2° | 120.6° |
| C11 | C12 | H11 | H12 | 119.3° | 120.1° |
| C23 | N10 | C11 | C09 | 179.6° | 179.9° |
| C23 | N10 | C09 | C08 | 0.2° | 0.1° |
| C23 | N10 | C09 | O24 | 180.0° | 179.9° |
| C23 | N10 | C11 | H9 | 162.5° | 170.9° |
| C23 | N10 | C11 | H10 | 78.7° | 68.8° |
| N10 | C23 | C22 | H15 | 169.2° | 66.1° |
| N10 | C23 | C22 | H16 | 70.9° | 173.8° |
| N10 | C23 | H17 | H18 | 117.7° | 120.4° |
| C11 | N10 | C09 | C08 | 179.8° | 180.0° |
| C11 | N10 | C09 | O24 | 0.4° | 0.0° |
| N10 | C11 | H9 | H10 | 118.2° | 120.3° |
| N10 | C11 | C12 | H11 | 71.6° | 173.8° |
| N10 | C11 | C12 | H12 | 168.8° | 66.2° |
| C11 | N10 | C23 | H17 | 78.1° | 68.6° |
| C11 | N10 | C23 | H18 | 163.4° | 170.9° |
| N10 | C09 | C08 | O24 | 179.8° | 180.0° |
| N10 | C09 | C08 | C07 | 158.9° | 180.0° |
| N10 | C09 | C08 | H7 | 38.7° | 60.0° |
| N10 | C09 | C08 | H8 | 81.0° | 60.0° |
| C09 | N10 | C11 | H9 | 17.0° | 9.0° |
| C09 | N10 | C11 | H10 | 101.8° | 111.3° |
| C09 | N10 | C23 | H17 | 102.4° | 111.5° |
| C09 | N10 | C23 | H18 | 16.1° | 9.1° |
| C09 | C08 | C07 | H7 | 120.1° | 120.0° |
| C09 | C08 | C07 | H8 | 120.2° | 120.0° |
| C09 | C08 | C07 | C06 | 74.7° | 90.0° |
| C09 | C08 | C07 | C25 | 104.4° | 90.0° |
| C09 | C08 | H7 | H8 | 119.5° | 120.0° |
| O24 | C09 | C08 | C07 | 20.9° | 0.0° |
| O24 | C09 | C08 | H7 | 141.1° | 120.0° |
| O24 | C09 | C08 | H8 | 99.2° | 120.0° |
| C08 | C07 | C06 | C25 | 179.1° | 180.0° |
| C08 | C07 | C06 | C05 | 179.9° | 180.0° |
| C08 | C07 | C25 | C26 | 179.8° | 179.9° |
| C08 | C07 | C06 | H6 | 0.1° | 0.0° |
| C07 | C08 | H7 | H8 | 119.5° | 120.1° |
| C08 | C07 | C25 | H19 | 0.3° | 0.0° |
| C07 | C06 | C05 | H6 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.6° | 0.0° |
| C06 | C07 | C25 | C26 | 0.7° | 0.0° |
| C07 | C06 | C05 | H5 | 179.4° | 180.0° |
| C06 | C07 | C08 | H7 | 45.4° | 150.0° |
| C06 | C07 | C08 | H8 | 165.1° | 29.9° |
| C06 | C07 | C25 | H19 | 179.4° | 180.0° |
| C05 | C06 | C07 | C25 | 0.8° | 0.0° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C06 | C05 | C04 | C26 | 0.3° | 0.0° |
| C06 | C05 | C04 | C02 | 179.6° | 179.8° |
| C07 | C25 | C26 | H19 | 180.0° | 180.0° |
| C07 | C25 | C26 | C04 | 0.3° | 0.0° |
| C25 | C07 | C06 | H6 | 179.2° | 180.0° |
| C25 | C07 | C08 | H7 | 135.5° | 30.0° |
| C25 | C07 | C08 | H8 | 15.8° | 150.0° |
| C07 | C25 | C26 | H20 | 179.7° | 179.8° |
| C05 | C04 | C26 | C25 | 0.2° | 0.0° |
| C05 | C04 | C26 | C02 | 179.9° | 179.7° |
| C05 | C04 | C02 | C03 | 63.0° | 60.3° |
| C05 | C04 | C02 | C01 | 60.5° | 59.8° |
| C05 | C04 | C02 | H1 | 178.6° | 179.7° |
| C04 | C05 | C06 | H6 | 179.4° | 180.0° |
| C05 | C04 | C26 | H20 | 179.9° | 179.7° |
| C25 | C26 | C04 | H20 | 180.0° | 179.7° |
| C25 | C26 | C04 | C02 | 179.7° | 179.7° |
| C26 | C04 | C02 | C03 | 117.1° | 120.0° |
| C26 | C04 | C02 | C01 | 119.4° | 119.9° |
| C26 | C04 | C02 | H1 | 1.3° | 0.0° |
| C26 | C04 | C05 | H5 | 179.7° | 180.0° |
| C04 | C26 | C25 | H19 | 179.7° | 180.0° |
| C04 | C02 | C01 | F21 | 71.6° | 60.1° |
| C04 | C02 | C03 | C01 | 123.1° | 120.0° |
| C04 | C02 | C03 | H1 | 118.4° | 120.0° |
| C04 | C02 | C01 | H1 | 118.1° | 119.9° |
| C04 | C02 | C01 | F23 | 49.0° | 60.0° |
| C04 | C02 | C01 | F22 | 169.3° | 180.0° |
| C04 | C02 | C03 | H2 | 180.0° | 180.0° |
| C04 | C02 | C03 | H3 | 60.0° | 60.0° |
| C04 | C02 | C03 | H4 | 60.0° | 60.0° |
| C02 | C04 | C05 | H5 | 0.4° | 0.3° |
| C02 | C04 | C26 | H20 | 0.2° | 0.0° |
| F21 | C01 | C02 | C03 | 51.8° | 60.0° |
| F21 | C01 | C02 | F23 | 120.6° | 120.0° |
| F21 | C01 | C02 | F22 | 119.1° | 120.0° |
| F21 | C01 | F23 | F22 | 120.5° | 120.0° |
| F21 | C01 | C02 | H1 | 170.3° | 180.0° |
| C03 | C02 | C01 | H1 | 118.4° | 120.1° |
| C03 | C02 | C01 | F23 | 172.4° | 180.0° |
| C03 | C02 | C01 | F22 | 67.3° | 60.0° |
| C02 | C03 | H2 | H3 | 120.0° | 120.0° |
| C02 | C03 | H2 | H4 | 120.1° | 120.1° |
| C02 | C03 | H3 | H4 | 120.0° | 120.1° |
| C02 | C01 | F23 | F22 | 119.4° | 120.0° |
| C01 | C02 | C03 | H2 | 56.8° | 60.0° |
| C01 | C02 | C03 | H3 | 63.1° | 60.0° |
| C01 | C02 | C03 | H4 | 176.9° | 180.0° |
| F23 | C01 | C02 | H1 | 69.1° | 59.9° |
| F22 | C01 | C02 | H1 | 51.1° | 60.1° |
| H1 | C02 | C03 | H2 | 61.6° | 60.0° |
| H1 | C02 | C03 | H3 | 178.4° | 180.0° |
| H1 | C02 | C03 | H4 | 58.4° | 60.0° |
| H2 | C03 | H3 | H4 | 119.9° | 119.9° |
| H5 | C05 | C06 | H6 | 0.6° | 0.0° |
| H9 | C11 | C12 | H11 | 48.9° | 66.5° |
| H9 | C11 | C12 | H12 | 70.6° | 53.5° |
| H10 | C11 | C12 | H11 | 167.8° | 53.9° |
| H10 | C11 | C12 | H12 | 48.2° | 174.0° |
| H13 | C20 | C21 | H14 | 0.1° | 0.2° |
| H15 | C22 | C23 | H17 | 48.4° | 174.2° |
| H15 | C22 | C23 | H18 | 70.1° | 53.6° |
| H16 | C22 | C23 | H17 | 168.3° | 54.1° |
| H16 | C22 | C23 | H18 | 49.8° | 66.5° |
| H19 | C25 | C26 | H20 | 0.3° | 0.3° |
