YFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.34Å | |
| N1 | C15 | sing | 1.46Å | 1.48Å | |
| C2 | N3 | doub | 1.33Å | 1.37Å | Aromatic |
| C2 | N7 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C14 | sing | 1.51Å | 1.46Å | |
| C5 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| C5 | C8 | sing | 1.50Å | 1.50Å | |
| C6 | N7 | doub | 1.32Å | 1.36Å | Aromatic |
| C8 | N9 | sing | 1.47Å | 1.42Å | |
| N9 | S10 | sing | 1.66Å | 1.66Å | |
| N9 | C14 | sing | 1.47Å | 1.51Å | |
| S10 | O11 | doub | 1.42Å | 1.53Å | |
| S10 | O12 | doub | 1.42Å | 1.33Å | |
| S10 | C13 | sing | 1.81Å | 1.56Å | |
| C15 | C16 | sing | 1.54Å | 1.53Å | |
| C15 | C19 | sing | 1.54Å | 1.55Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C23 | sing | 1.39Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.48Å | |
| C18 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C25 | sing | 1.43Å | 1.40Å | |
| C21 | C22 | sing | 1.38Å | 1.31Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.46Å | Aromatic |
| C22 | CL24 | sing | 1.74Å | 1.77Å | |
| C25 | N26 | trip | 1.14Å | 1.14Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C16 | H38 | sing | 1.09Å | 1.10Å | |
| C19 | H40 | sing | 1.09Å | 1.10Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.08Å | 1.08Å | |
| C23 | H42 | sing | 1.08Å | 1.08Å | |
| N1 | H27 | sing | 0.97Å | 1.00Å | |
| C6 | H28 | sing | 1.08Å | 1.08Å | |
| C8 | H30 | sing | 1.09Å | 1.10Å | |
| C8 | H29 | sing | 1.09Å | 1.10Å | |
| C14 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C15 | 124.0° | 120.1° |
| N1 | C2 | N3 | 114.9° | 119.2° |
| N1 | C2 | N7 | 117.9° | 119.1° |
| C2 | N1 | H27 | 105.8° | 120.0° |
| N1 | C15 | C16 | 112.6° | 110.8° |
| N1 | C15 | C19 | 113.0° | 110.9° |
| N1 | C15 | H36 | 109.1° | 110.9° |
| C15 | N1 | H27 | 105.7° | 120.0° |
| N3 | C2 | N7 | 127.1° | 121.7° |
| C2 | N3 | C4 | 113.7° | 120.6° |
| C2 | N7 | C6 | 114.5° | 120.7° |
| N3 | C4 | C5 | 124.5° | 119.2° |
| N3 | C4 | C14 | 122.6° | 132.1° |
| C5 | C4 | C14 | 112.9° | 108.8° |
| C4 | C5 | C6 | 116.7° | 118.8° |
| C4 | C5 | C8 | 112.0° | 109.0° |
| C4 | C14 | N9 | 98.5° | 107.7° |
| C4 | C14 | H34 | 112.2° | 109.7° |
| C4 | C14 | H35 | 112.1° | 109.8° |
| C6 | C5 | C8 | 131.3° | 132.2° |
| C5 | C6 | N7 | 123.4° | 119.0° |
| C5 | C6 | H28 | 118.3° | 120.5° |
| C5 | C8 | N9 | 99.3° | 107.6° |
| C5 | C8 | H30 | 112.0° | 109.8° |
| C5 | C8 | H29 | 111.9° | 109.9° |
| N7 | C6 | H28 | 118.3° | 120.5° |
| C8 | N9 | S10 | 119.7° | 126.6° |
| C8 | N9 | C14 | 117.3° | 106.9° |
| N9 | C8 | H30 | 111.9° | 109.8° |
| N9 | C8 | H29 | 112.0° | 109.8° |
| S10 | N9 | C14 | 122.2° | 126.6° |
| N9 | S10 | O11 | 106.1° | 104.3° |
| N9 | S10 | O12 | 100.7° | 104.3° |
| N9 | S10 | C13 | 105.4° | 104.5° |
| N9 | C14 | H34 | 112.1° | 109.8° |
| N9 | C14 | H35 | 112.1° | 109.8° |
| O11 | S10 | O12 | 122.4° | 121.0° |
| O11 | S10 | C13 | 101.0° | 110.6° |
| O12 | S10 | C13 | 119.6° | 110.5° |
| S10 | C13 | H31 | 109.5° | 109.4° |
| S10 | C13 | H32 | 109.5° | 109.5° |
| S10 | C13 | H33 | 109.5° | 109.5° |
| C16 | C15 | C19 | 105.3° | 102.3° |
| C15 | C16 | C17 | 100.7° | 105.2° |
| C16 | C15 | H36 | 108.4° | 110.8° |
| C15 | C16 | H37 | 111.6° | 110.3° |
| C15 | C16 | H38 | 111.6° | 110.3° |
| C15 | C19 | C18 | 101.9° | 105.2° |
| C19 | C15 | H36 | 108.2° | 110.8° |
| C15 | C19 | H40 | 111.3° | 110.3° |
| C15 | C19 | H39 | 111.3° | 110.3° |
| C16 | C17 | C18 | 112.1° | 109.8° |
| C16 | C17 | C23 | 126.6° | 130.3° |
| C17 | C16 | H37 | 111.6° | 110.3° |
| C17 | C16 | H38 | 111.6° | 110.3° |
| C18 | C17 | C23 | 121.2° | 119.9° |
| C17 | C18 | C19 | 109.1° | 109.8° |
| C17 | C18 | C20 | 121.3° | 119.8° |
| C17 | C23 | C22 | 114.7° | 120.6° |
| C17 | C23 | H42 | 122.7° | 119.7° |
| C19 | C18 | C20 | 129.5° | 130.4° |
| C18 | C19 | H40 | 111.3° | 110.3° |
| C18 | C19 | H39 | 111.3° | 110.3° |
| C18 | C20 | C21 | 118.1° | 119.9° |
| C18 | C20 | C25 | 119.0° | 120.0° |
| C21 | C20 | C25 | 122.9° | 120.1° |
| C20 | C21 | C22 | 119.1° | 119.8° |
| C20 | C21 | H41 | 120.4° | 120.1° |
| C20 | C25 | N26 | 178.6° | 180.0° |
| C21 | C22 | C23 | 125.5° | 120.0° |
| C21 | C22 | CL24 | 117.8° | 120.0° |
| C22 | C21 | H41 | 120.4° | 120.1° |
| C23 | C22 | CL24 | 116.7° | 120.0° |
| C22 | C23 | H42 | 122.6° | 119.7° |
| H31 | C13 | H32 | 109.5° | 109.4° |
| H31 | C13 | H33 | 109.5° | 109.4° |
| H32 | C13 | H33 | 109.5° | 109.5° |
| H37 | C16 | H38 | 109.5° | 110.3° |
| H40 | C19 | H39 | 109.5° | 110.3° |
| H30 | C8 | H29 | 109.4° | 109.9° |
| H34 | C14 | H35 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C15 | H27 | 122.0° | 179.9° |
| N1 | C2 | N3 | N7 | 176.6° | 179.7° |
| N1 | C2 | N3 | C4 | 177.7° | 180.0° |
| N1 | C2 | N7 | C6 | 174.5° | 179.7° |
| C2 | N1 | C15 | C16 | 158.0° | 86.4° |
| C2 | N1 | C15 | C19 | 82.9° | 160.6° |
| C2 | N1 | C15 | H36 | 37.5° | 37.1° |
| C15 | N1 | C2 | N3 | 1.2° | 180.0° |
| C15 | N1 | C2 | N7 | 175.7° | 0.3° |
| N1 | C15 | C16 | C19 | 123.6° | 118.3° |
| N1 | C15 | C16 | H36 | 120.8° | 123.5° |
| N1 | C15 | C19 | H36 | 120.9° | 123.6° |
| N1 | C15 | C16 | C17 | 153.5° | 144.6° |
| N1 | C15 | C19 | C18 | 155.5° | 144.5° |
| N1 | C15 | C16 | H37 | 87.9° | 96.5° |
| N1 | C15 | C16 | H38 | 34.9° | 25.6° |
| N1 | C15 | C19 | H40 | 36.8° | 25.6° |
| N1 | C15 | C19 | H39 | 85.7° | 96.5° |
| C2 | N3 | C4 | C5 | 3.2° | 0.0° |
| C2 | N3 | C4 | C14 | 177.0° | 180.0° |
| N3 | C2 | N7 | C6 | 2.0° | 0.6° |
| N3 | C2 | N1 | H27 | 120.8° | 0.1° |
| N7 | C2 | N3 | C4 | 1.1° | 0.3° |
| C2 | N7 | C6 | C5 | 3.5° | 0.6° |
| N7 | C2 | N1 | H27 | 62.3° | 179.6° |
| C2 | N7 | C6 | H28 | 176.5° | 179.7° |
| N3 | C4 | C5 | C14 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 1.8° | 0.0° |
| N3 | C4 | C5 | C8 | 179.9° | 180.0° |
| N3 | C4 | C14 | N9 | 179.4° | 180.0° |
| N3 | C4 | C14 | H34 | 62.4° | 60.5° |
| N3 | C4 | C14 | H35 | 61.2° | 60.4° |
| C4 | C5 | C6 | C8 | 177.9° | 179.9° |
| C4 | C5 | C6 | N7 | 1.8° | 0.3° |
| C4 | C5 | C8 | N9 | 0.5° | 0.0° |
| C5 | C4 | C14 | N9 | 0.5° | 0.1° |
| C4 | C5 | C6 | H28 | 178.2° | 180.0° |
| C4 | C5 | C8 | H30 | 118.8° | 119.5° |
| C4 | C5 | C8 | H29 | 117.9° | 119.5° |
| C5 | C4 | C14 | H34 | 117.7° | 119.6° |
| C5 | C4 | C14 | H35 | 118.6° | 119.6° |
| C14 | C4 | C5 | C6 | 178.3° | 180.0° |
| C14 | C4 | C5 | C8 | 0.0° | 0.1° |
| C4 | C14 | N9 | C8 | 0.8° | 0.0° |
| C4 | C14 | N9 | S10 | 170.6° | 179.9° |
| C4 | C14 | N9 | H34 | 118.2° | 119.5° |
| C4 | C14 | N9 | H35 | 118.2° | 119.6° |
| C4 | C14 | H34 | H35 | 125.1° | 120.9° |
| C5 | C6 | N7 | H28 | 180.0° | 179.7° |
| C6 | C5 | C8 | N9 | 178.5° | 179.9° |
| C6 | C5 | C8 | H30 | 63.2° | 60.6° |
| C6 | C5 | C8 | H29 | 60.1° | 60.4° |
| C8 | C5 | C6 | N7 | 176.1° | 179.8° |
| C5 | C8 | N9 | H30 | 118.3° | 119.5° |
| C5 | C8 | N9 | H29 | 118.3° | 119.6° |
| C5 | C8 | N9 | S10 | 170.9° | 180.0° |
| C5 | C8 | N9 | C14 | 0.8° | 0.0° |
| C8 | C5 | C6 | H28 | 3.9° | 0.1° |
| C5 | C8 | H30 | H29 | 124.7° | 121.0° |
| C8 | N9 | S10 | C14 | 169.6° | 180.0° |
| C8 | N9 | S10 | O11 | 50.5° | 153.9° |
| C8 | N9 | S10 | O12 | 78.0° | 26.1° |
| C8 | N9 | S10 | C13 | 157.0° | 89.9° |
| N9 | C8 | H30 | H29 | 124.7° | 120.8° |
| C8 | N9 | C14 | H34 | 117.4° | 119.5° |
| C8 | N9 | C14 | H35 | 119.0° | 119.6° |
| N9 | S10 | O11 | O12 | 114.3° | 116.7° |
| N9 | S10 | O11 | C13 | 109.7° | 111.8° |
| N9 | S10 | O12 | C13 | 114.7° | 111.7° |
| N9 | S10 | C13 | H31 | 180.0° | 60.0° |
| N9 | S10 | C13 | H32 | 60.0° | 180.0° |
| N9 | S10 | C13 | H33 | 60.0° | 60.0° |
| S10 | N9 | C8 | H30 | 70.8° | 60.5° |
| S10 | N9 | C8 | H29 | 52.5° | 60.4° |
| S10 | N9 | C14 | H34 | 52.4° | 60.5° |
| S10 | N9 | C14 | H35 | 71.2° | 60.4° |
| C14 | N9 | S10 | O11 | 140.0° | 26.1° |
| C14 | N9 | S10 | O12 | 91.6° | 154.0° |
| C14 | N9 | S10 | C13 | 33.5° | 90.0° |
| C14 | N9 | C8 | H30 | 119.1° | 119.5° |
| C14 | N9 | C8 | H29 | 117.5° | 119.6° |
| N9 | C14 | H34 | H35 | 125.1° | 120.9° |
| O11 | S10 | O12 | C13 | 128.3° | 131.5° |
| O11 | S10 | C13 | H31 | 69.8° | 51.7° |
| O11 | S10 | C13 | H32 | 170.2° | 68.3° |
| O11 | S10 | C13 | H33 | 50.2° | 171.6° |
| O12 | S10 | C13 | H31 | 67.8° | 171.6° |
| O12 | S10 | C13 | H32 | 52.3° | 68.5° |
| O12 | S10 | C13 | H33 | 172.2° | 51.6° |
| S10 | C13 | H31 | H32 | 120.0° | 120.0° |
| S10 | C13 | H31 | H33 | 120.0° | 120.0° |
| S10 | C13 | H32 | H33 | 120.0° | 120.1° |
| C16 | C15 | C19 | H36 | 115.8° | 118.2° |
| C15 | C16 | C17 | H37 | 118.6° | 118.9° |
| C15 | C16 | C17 | H38 | 118.6° | 118.9° |
| C15 | C16 | C17 | C18 | 17.4° | 17.2° |
| C15 | C16 | C17 | C23 | 159.2° | 162.9° |
| C16 | C15 | C19 | C18 | 32.2° | 26.3° |
| C15 | C16 | H37 | H38 | 124.1° | 122.1° |
| C16 | C15 | C19 | H40 | 86.5° | 92.6° |
| C16 | C15 | C19 | H39 | 151.0° | 145.2° |
| C16 | C15 | N1 | H27 | 36.0° | 93.5° |
| C19 | C15 | C16 | C17 | 30.0° | 26.3° |
| C15 | C19 | C18 | C17 | 21.7° | 17.1° |
| C15 | C19 | C18 | H40 | 118.8° | 118.9° |
| C15 | C19 | C18 | H39 | 118.8° | 119.0° |
| C15 | C19 | C18 | C20 | 160.4° | 162.8° |
| C19 | C15 | C16 | H37 | 148.5° | 145.2° |
| C19 | C15 | C16 | H38 | 88.6° | 92.6° |
| C15 | C19 | H40 | H39 | 123.5° | 122.2° |
| C19 | C15 | N1 | H27 | 155.2° | 19.4° |
| C16 | C17 | C18 | C23 | 176.8° | 179.9° |
| C16 | C17 | C18 | C19 | 3.0° | 0.1° |
| C16 | C17 | C18 | C20 | 178.9° | 180.0° |
| C16 | C17 | C23 | C22 | 177.7° | 180.0° |
| C17 | C16 | C15 | H36 | 85.7° | 91.9° |
| C17 | C16 | H37 | H38 | 124.1° | 122.1° |
| C16 | C17 | C23 | H42 | 2.3° | 0.1° |
| C17 | C18 | C19 | C20 | 178.0° | 179.9° |
| C17 | C18 | C20 | C21 | 2.1° | 0.1° |
| C17 | C18 | C20 | C25 | 177.3° | 179.9° |
| C18 | C17 | C23 | C22 | 1.4° | 0.1° |
| C18 | C17 | C16 | H37 | 135.9° | 136.1° |
| C18 | C17 | C16 | H38 | 101.2° | 101.7° |
| C17 | C18 | C19 | H40 | 97.1° | 101.8° |
| C17 | C18 | C19 | H39 | 140.5° | 136.1° |
| C18 | C17 | C23 | H42 | 178.6° | 180.0° |
| C23 | C17 | C18 | C19 | 179.7° | 180.0° |
| C23 | C17 | C18 | C20 | 2.1° | 0.1° |
| C17 | C23 | C22 | C21 | 0.8° | 0.1° |
| C17 | C23 | C22 | H42 | 180.0° | 179.9° |
| C17 | C23 | C22 | CL24 | 178.9° | 180.0° |
| C23 | C17 | C16 | H37 | 40.6° | 43.9° |
| C23 | C17 | C16 | H38 | 82.2° | 78.2° |
| C19 | C18 | C20 | C21 | 179.8° | 180.0° |
| C19 | C18 | C20 | C25 | 0.5° | 0.0° |
| C18 | C19 | C15 | H36 | 83.5° | 91.9° |
| C18 | C19 | H40 | H39 | 123.5° | 122.1° |
| C18 | C20 | C21 | C25 | 179.3° | 180.0° |
| C18 | C20 | C21 | C22 | 1.4° | 0.0° |
| C18 | C20 | C25 | N26 | 166.6° | 171.3° |
| C20 | C18 | C19 | H40 | 80.9° | 78.3° |
| C20 | C18 | C19 | H39 | 41.6° | 43.8° |
| C18 | C20 | C21 | H41 | 178.6° | 179.9° |
| C20 | C21 | C22 | H41 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.8° | 0.0° |
| C20 | C21 | C22 | CL24 | 178.9° | 180.0° |
| C21 | C20 | C25 | N26 | 14.1° | 8.6° |
| C25 | C20 | C21 | C22 | 177.9° | 180.0° |
| C25 | C20 | C21 | H41 | 2.1° | 0.0° |
| C21 | C22 | C23 | CL24 | 179.7° | 180.0° |
| C21 | C22 | C23 | H42 | 179.2° | 180.0° |
| C23 | C22 | C21 | H41 | 179.2° | 179.9° |
| CL24 | C22 | C21 | H41 | 1.1° | 0.0° |
| CL24 | C22 | C23 | H42 | 1.1° | 0.1° |
| H31 | C13 | H32 | H33 | 120.0° | 120.0° |
| H36 | C15 | C16 | H37 | 32.9° | 27.0° |
| H36 | C15 | C16 | H38 | 155.8° | 149.2° |
| H36 | C15 | C19 | H40 | 157.7° | 149.2° |
| H36 | C15 | C19 | H39 | 35.2° | 27.0° |
| H36 | C15 | N1 | H27 | 84.5° | 143.0° |
