87Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C3 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | C1 | sing | 1.36Å | 1.33Å | Aromatic |
| N2 | H2 | sing | 0.97Å | 1.02Å | |
| C3 | O8 | doub | 1.22Å | 1.27Å | |
| C3 | C7 | sing | 1.41Å | 1.46Å | Aromatic |
| C7 | N10 | sing | 1.36Å | 1.42Å | |
| C7 | C6 | doub | 1.40Å | 1.36Å | Aromatic |
| N10 | C12 | doub | 1.29Å | 1.28Å | |
| C12 | C15 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C15 | O16 | sing | 1.43Å | 1.41Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| C11 | C14 | sing | 1.53Å | 1.51Å | |
| C11 | C13 | sing | 1.53Å | 1.61Å | |
| C11 | N9 | sing | 1.47Å | 1.47Å | |
| C14 | C17 | sing | 1.53Å | 1.57Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| N9 | C6 | sing | 1.38Å | 1.34Å | |
| N9 | H9 | sing | 0.97Å | 1.02Å | |
| C6 | N4 | sing | 1.33Å | 1.42Å | Aromatic |
| N4 | C1 | doub | 1.32Å | 1.31Å | Aromatic |
| C1 | N5 | sing | 1.37Å | 1.32Å | |
| N5 | H52 | sing | 0.97Å | 1.02Å | |
| N5 | H51 | sing | 0.97Å | 1.02Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N2 | C1 | 122.1° | 120.5° |
| C3 | N2 | H2 | 119.7° | 119.8° |
| N2 | C3 | O8 | 117.0° | 120.8° |
| N2 | C3 | C7 | 115.1° | 118.3° |
| C1 | N2 | H2 | 118.2° | 119.7° |
| N2 | C1 | N4 | 121.8° | 121.8° |
| N2 | C1 | N5 | 119.5° | 119.1° |
| O8 | C3 | C7 | 127.7° | 120.9° |
| C3 | C7 | N10 | 119.5° | 121.4° |
| C3 | C7 | C6 | 123.3° | 118.5° |
| N10 | C7 | C6 | 116.9° | 120.0° |
| C7 | N10 | C12 | 121.5° | 121.8° |
| C7 | C6 | N9 | 126.5° | 118.3° |
| C7 | C6 | N4 | 114.1° | 120.0° |
| N10 | C12 | C15 | 126.8° | 119.3° |
| N10 | C12 | C11 | 123.9° | 121.5° |
| C15 | C12 | C11 | 108.7° | 119.3° |
| C12 | C15 | O16 | 100.1° | 109.5° |
| C12 | C15 | H152 | 115.8° | 109.5° |
| C12 | C15 | H151 | 115.8° | 109.5° |
| C12 | C11 | C14 | 119.4° | 109.5° |
| C12 | C11 | C13 | 97.8° | 109.5° |
| C12 | C11 | N9 | 112.6° | 109.1° |
| O16 | C15 | H152 | 115.8° | 109.5° |
| O16 | C15 | H151 | 115.8° | 109.4° |
| C15 | O16 | H16 | 100.1° | 106.8° |
| H152 | C15 | H151 | 94.7° | 109.5° |
| C14 | C11 | C13 | 106.4° | 109.6° |
| C14 | C11 | N9 | 116.1° | 109.5° |
| C11 | C14 | C17 | 103.3° | 109.4° |
| C11 | C14 | H142 | 114.6° | 109.5° |
| C11 | C14 | H141 | 114.5° | 109.4° |
| C13 | C11 | N9 | 100.5° | 109.6° |
| C11 | C13 | H133 | 97.8° | 109.5° |
| C11 | C13 | H132 | 116.8° | 109.4° |
| C11 | C13 | H131 | 116.7° | 109.4° |
| C11 | N9 | C6 | 118.4° | 117.4° |
| C11 | N9 | H9 | 109.0° | 121.3° |
| C17 | C14 | H142 | 114.6° | 109.5° |
| C17 | C14 | H141 | 114.6° | 109.5° |
| C14 | C17 | C18 | 105.0° | 109.5° |
| C14 | C17 | H172 | 113.9° | 109.5° |
| C14 | C17 | H171 | 113.9° | 109.5° |
| H142 | C14 | H141 | 95.9° | 109.5° |
| H133 | C13 | H132 | 116.8° | 109.5° |
| H133 | C13 | H131 | 116.7° | 109.5° |
| H132 | C13 | H131 | 93.6° | 109.5° |
| C6 | N9 | H9 | 108.9° | 121.4° |
| N9 | C6 | N4 | 119.4° | 121.7° |
| C6 | N4 | C1 | 122.9° | 120.9° |
| N4 | C1 | N5 | 118.7° | 119.1° |
| C1 | N5 | H52 | 119.5° | 120.0° |
| C1 | N5 | H51 | 108.7° | 120.0° |
| H52 | N5 | H51 | 108.6° | 120.0° |
| C18 | C17 | H172 | 113.9° | 109.4° |
| C18 | C17 | H171 | 113.9° | 109.5° |
| C17 | C18 | C19 | 123.7° | 120.1° |
| C17 | C18 | C23 | 118.3° | 120.0° |
| H172 | C17 | H171 | 96.6° | 109.4° |
| C19 | C18 | C23 | 118.0° | 120.0° |
| C18 | C19 | C20 | 125.9° | 120.0° |
| C18 | C19 | H19 | 116.4° | 119.9° |
| C18 | C23 | C22 | 115.8° | 120.0° |
| C18 | C23 | H23 | 122.5° | 120.0° |
| C20 | C19 | H19 | 117.7° | 120.1° |
| C19 | C20 | C21 | 116.9° | 120.1° |
| C19 | C20 | H20 | 121.4° | 120.0° |
| C21 | C20 | H20 | 121.8° | 120.0° |
| C20 | C21 | C22 | 117.1° | 120.0° |
| C20 | C21 | H21 | 121.6° | 120.0° |
| C22 | C21 | H21 | 121.3° | 120.0° |
| C21 | C22 | C23 | 126.2° | 120.0° |
| C21 | C22 | H22 | 116.9° | 120.1° |
| C23 | C22 | H22 | 116.9° | 120.0° |
| C22 | C23 | H23 | 121.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N2 | C1 | H2 | 180.0° | 179.9° |
| N2 | C3 | O8 | C7 | 173.7° | 179.9° |
| N2 | C3 | C7 | N10 | 175.9° | 179.4° |
| N2 | C3 | C7 | C6 | 9.8° | 0.4° |
| C3 | N2 | C1 | N4 | 4.1° | 0.3° |
| C3 | N2 | C1 | N5 | 178.0° | 179.8° |
| C1 | N2 | C3 | O8 | 177.8° | 179.9° |
| C1 | N2 | C3 | C7 | 3.3° | 0.0° |
| N2 | C1 | N4 | C6 | 5.7° | 0.0° |
| N2 | C1 | N4 | N5 | 178.0° | 179.9° |
| N2 | C1 | N5 | H52 | 180.0° | 179.9° |
| N2 | C1 | N5 | H51 | 54.7° | 0.0° |
| H2 | N2 | C3 | O8 | 2.2° | 0.0° |
| H2 | N2 | C3 | C7 | 176.7° | 180.0° |
| H2 | N2 | C1 | N4 | 175.9° | 179.8° |
| H2 | N2 | C1 | N5 | 2.0° | 0.2° |
| O8 | C3 | C7 | N10 | 2.1° | 0.5° |
| O8 | C3 | C7 | C6 | 176.4° | 179.6° |
| C3 | C7 | N10 | C6 | 174.6° | 179.9° |
| C3 | C7 | N10 | C12 | 172.5° | 166.7° |
| C3 | C7 | C6 | N9 | 172.1° | 179.2° |
| C3 | C7 | C6 | N4 | 8.3° | 0.7° |
| C7 | N10 | C12 | C15 | 171.8° | 178.2° |
| C7 | N10 | C12 | C11 | 1.5° | 1.6° |
| N10 | C7 | C6 | N9 | 2.3° | 0.9° |
| N10 | C7 | C6 | N4 | 177.3° | 179.2° |
| C6 | C7 | N10 | C12 | 2.1° | 13.2° |
| C7 | C6 | N9 | C11 | 1.2° | 28.7° |
| C7 | C6 | N9 | N4 | 179.5° | 179.9° |
| C7 | C6 | N9 | H9 | 126.5° | 151.3° |
| C7 | C6 | N4 | C1 | 0.6° | 0.5° |
| N10 | C12 | C15 | C11 | 171.5° | 179.8° |
| N10 | C12 | C15 | O16 | 26.0° | 0.0° |
| N10 | C12 | C15 | H152 | 99.2° | 120.0° |
| N10 | C12 | C15 | H151 | 151.3° | 120.0° |
| N10 | C12 | C11 | C14 | 146.0° | 93.0° |
| N10 | C12 | C11 | C13 | 100.2° | 146.8° |
| N10 | C12 | C11 | N9 | 4.6° | 26.9° |
| C12 | C15 | O16 | H152 | 125.2° | 120.0° |
| C12 | C15 | O16 | H151 | 125.3° | 120.0° |
| C12 | C15 | H152 | H151 | 121.6° | 120.0° |
| C12 | C15 | O16 | H16 | 180.0° | 180.0° |
| C15 | C12 | C11 | C14 | 42.2° | 87.3° |
| C15 | C12 | C11 | C13 | 71.6° | 33.0° |
| C15 | C12 | C11 | N9 | 176.5° | 152.9° |
| C11 | C12 | C15 | O16 | 162.5° | 179.8° |
| C11 | C12 | C15 | H152 | 72.3° | 59.8° |
| C11 | C12 | C15 | H151 | 37.2° | 60.2° |
| C12 | C11 | C14 | C13 | 109.1° | 120.2° |
| C12 | C11 | C14 | N9 | 140.1° | 119.6° |
| C12 | C11 | C13 | N9 | 114.8° | 119.7° |
| C12 | C11 | C14 | C17 | 68.0° | 179.8° |
| C12 | C11 | C14 | H142 | 57.2° | 59.8° |
| C12 | C11 | C14 | H141 | 166.7° | 60.2° |
| C12 | C11 | C13 | H133 | 179.9° | 59.9° |
| C12 | C11 | C13 | H132 | 54.7° | 179.9° |
| C12 | C11 | C13 | H131 | 54.8° | 60.2° |
| C12 | C11 | N9 | C6 | 4.3° | 39.6° |
| C12 | C11 | N9 | H9 | 129.6° | 140.4° |
| O16 | C15 | H152 | H151 | 121.6° | 120.0° |
| H152 | C15 | O16 | H16 | 54.8° | 60.0° |
| H151 | C15 | O16 | H16 | 54.7° | 60.0° |
| C14 | C11 | C13 | N9 | 121.4° | 120.2° |
| C11 | C14 | C17 | H142 | 125.3° | 120.0° |
| C11 | C14 | C17 | H141 | 125.2° | 119.9° |
| C11 | C14 | H142 | H141 | 120.4° | 120.0° |
| C14 | C11 | C13 | H133 | 56.2° | 180.0° |
| C14 | C11 | C13 | H132 | 69.1° | 60.0° |
| C14 | C11 | C13 | H131 | 178.6° | 60.0° |
| C14 | C11 | N9 | C6 | 147.1° | 80.2° |
| C14 | C11 | N9 | H9 | 87.7° | 99.8° |
| C11 | C14 | C17 | C18 | 162.7° | 179.9° |
| C11 | C14 | C17 | H172 | 37.4° | 60.0° |
| C11 | C14 | C17 | H171 | 72.0° | 60.0° |
| C13 | C11 | C14 | C17 | 177.2° | 60.0° |
| C13 | C11 | C14 | H142 | 51.9° | 180.0° |
| C13 | C11 | C14 | H141 | 57.6° | 60.0° |
| C11 | C13 | H133 | H132 | 125.3° | 120.0° |
| C11 | C13 | H133 | H131 | 125.2° | 120.0° |
| C11 | C13 | H132 | H131 | 122.5° | 119.9° |
| C13 | C11 | N9 | C6 | 98.7° | 159.5° |
| C13 | C11 | N9 | H9 | 26.5° | 20.5° |
| N9 | C11 | C14 | C17 | 72.0° | 60.2° |
| N9 | C11 | C14 | H142 | 162.7° | 59.8° |
| N9 | C11 | C14 | H141 | 53.2° | 179.8° |
| N9 | C11 | C13 | H133 | 65.1° | 59.8° |
| N9 | C11 | C13 | H132 | 169.5° | 60.2° |
| N9 | C11 | C13 | H131 | 60.0° | 179.8° |
| C11 | N9 | C6 | H9 | 125.3° | 180.0° |
| C11 | N9 | C6 | N4 | 179.3° | 151.3° |
| C17 | C14 | H142 | H141 | 120.5° | 120.0° |
| C14 | C17 | C18 | H172 | 125.2° | 120.0° |
| C14 | C17 | C18 | H171 | 125.3° | 120.0° |
| C14 | C17 | H172 | H171 | 119.8° | 120.0° |
| C14 | C17 | C18 | C19 | 64.2° | 90.0° |
| C14 | C17 | C18 | C23 | 117.9° | 90.3° |
| H142 | C14 | C17 | C18 | 72.0° | 60.1° |
| H142 | C14 | C17 | H172 | 162.7° | 180.0° |
| H142 | C14 | C17 | H171 | 53.3° | 60.0° |
| H141 | C14 | C17 | C18 | 37.5° | 60.0° |
| H141 | C14 | C17 | H172 | 87.8° | 59.9° |
| H141 | C14 | C17 | H171 | 162.8° | 179.9° |
| H133 | C13 | H132 | H131 | 122.4° | 120.1° |
| N9 | C6 | N4 | C1 | 179.9° | 179.5° |
| H9 | N9 | C6 | N4 | 54.0° | 28.6° |
| C6 | N4 | C1 | N5 | 176.3° | 180.0° |
| N4 | C1 | N5 | H52 | 2.0° | 0.0° |
| N4 | C1 | N5 | H51 | 127.3° | 179.9° |
| C1 | N5 | H52 | H51 | 125.3° | 179.9° |
| C18 | C17 | H172 | H171 | 119.8° | 120.0° |
| C17 | C18 | C19 | C23 | 177.8° | 179.7° |
| C17 | C18 | C19 | C20 | 178.6° | 180.0° |
| C17 | C18 | C19 | H19 | 1.4° | 0.0° |
| C17 | C18 | C23 | C22 | 179.0° | 179.8° |
| C17 | C18 | C23 | H23 | 1.1° | 0.3° |
| H172 | C17 | C18 | C19 | 170.5° | 30.0° |
| H172 | C17 | C18 | C23 | 7.3° | 149.7° |
| H171 | C17 | C18 | C19 | 61.0° | 150.0° |
| H171 | C17 | C18 | C23 | 116.8° | 29.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C18 | C23 | C22 | 1.0° | 0.5° |
| C19 | C18 | C23 | H23 | 179.0° | 180.0° |
| C23 | C18 | C19 | C20 | 0.8° | 0.3° |
| C23 | C18 | C19 | H19 | 179.2° | 179.7° |
| C18 | C23 | C22 | C21 | 0.8° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.5° |
| C18 | C23 | C22 | H22 | 179.2° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.1° |
| C19 | C20 | C21 | H21 | 179.9° | 179.9° |
| H19 | C19 | C20 | C21 | 179.9° | 180.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.2° |
| C20 | C21 | C22 | H22 | 179.8° | 180.0° |
| H20 | C20 | C21 | C22 | 179.9° | 180.0° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.8° |
| C21 | C22 | C23 | H23 | 179.2° | 180.0° |
| H21 | C21 | C22 | C23 | 179.8° | 179.8° |
| H21 | C21 | C22 | H22 | 0.2° | 0.0° |
| H22 | C22 | C23 | H23 | 0.8° | 0.2° |
