H3Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | C9 | sing | 1.53Å | 1.56Å | |
| C1 | C | sing | 1.54Å | 1.58Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| C | C14 | sing | 1.52Å | 1.54Å | |
| N1 | C9 | sing | 1.49Å | 1.48Å | |
| N1 | C14 | sing | 1.48Å | 1.49Å | |
| C9 | C10 | sing | 1.55Å | 1.58Å | |
| C14 | C13 | sing | 1.52Å | 1.55Å | |
| C14 | C11 | sing | 1.56Å | 1.56Å | |
| C13 | N | sing | 1.49Å | 1.50Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| N | C12 | sing | 1.48Å | 1.46Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| O | H12 | sing | 0.97Å | 0.95Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 119.5° | 120.0° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C7 | C6 | H5 | 120.3° | 120.0° |
| C6 | C7 | H6 | 119.6° | 120.0° |
| C6 | C5 | C4 | 119.6° | 120.0° |
| C6 | C5 | H4 | 120.2° | 120.0° |
| C5 | C6 | H5 | 120.2° | 120.0° |
| C7 | C8 | C3 | 120.8° | 120.0° |
| C8 | C7 | H6 | 119.6° | 120.0° |
| C7 | C8 | H7 | 119.6° | 120.0° |
| C5 | C4 | C3 | 121.4° | 120.0° |
| C5 | C4 | H3 | 119.3° | 120.0° |
| C4 | C5 | H4 | 120.2° | 120.1° |
| C8 | C3 | C4 | 117.9° | 120.0° |
| C8 | C3 | C2 | 124.9° | 120.0° |
| C3 | C8 | H7 | 119.6° | 120.0° |
| C4 | C3 | C2 | 117.1° | 120.0° |
| C3 | C4 | H3 | 119.3° | 120.0° |
| C3 | C2 | C1 | 115.6° | 109.2° |
| C3 | C2 | C9 | 111.2° | 109.1° |
| C3 | C2 | H20 | 106.6° | 109.1° |
| C1 | C2 | C9 | 110.3° | 111.1° |
| C2 | C1 | C | 117.0° | 110.1° |
| C1 | C2 | H20 | 106.4° | 109.2° |
| C2 | C1 | H21 | 107.6° | 109.4° |
| C2 | C1 | H22 | 107.6° | 109.4° |
| C2 | C9 | N1 | 106.9° | 106.9° |
| C2 | C9 | C10 | 111.6° | 108.7° |
| C2 | C9 | H19 | 110.7° | 112.6° |
| C9 | C2 | H20 | 106.2° | 109.2° |
| C1 | C | O | 109.8° | 109.9° |
| C1 | C | C14 | 110.1° | 107.1° |
| C1 | C | H13 | 110.1° | 110.0° |
| C | C1 | H21 | 107.5° | 109.4° |
| C | C1 | H22 | 107.5° | 109.4° |
| O | C | C14 | 103.7° | 109.9° |
| C | O | H12 | 109.5° | 114.0° |
| O | C | H13 | 112.4° | 109.9° |
| C | C14 | N1 | 103.2° | 110.0° |
| C | C14 | C13 | 116.4° | 115.9° |
| C | C14 | C11 | 109.5° | 109.2° |
| C14 | C | H13 | 110.6° | 110.0° |
| C9 | N1 | C14 | 103.2° | 102.2° |
| N1 | C9 | C10 | 105.1° | 103.6° |
| C9 | N1 | H1 | 111.0° | 111.0° |
| N1 | C9 | H19 | 111.9° | 112.3° |
| N1 | C14 | C13 | 113.7° | 112.3° |
| N1 | C14 | C11 | 107.8° | 104.8° |
| C14 | N1 | H1 | 111.0° | 111.0° |
| C9 | C10 | C11 | 104.1° | 104.7° |
| C9 | C10 | H8 | 110.8° | 110.4° |
| C9 | C10 | H9 | 110.8° | 110.5° |
| C10 | C9 | H19 | 110.5° | 112.2° |
| C13 | C14 | C11 | 106.0° | 103.7° |
| C14 | C13 | N | 108.0° | 102.8° |
| C14 | C13 | H10 | 109.8° | 110.7° |
| C14 | C13 | H11 | 109.8° | 110.9° |
| C14 | C11 | C10 | 104.8° | 104.1° |
| C14 | C11 | C12 | 103.8° | 103.9° |
| C14 | C11 | H14 | 110.0° | 112.1° |
| C13 | N | C12 | 106.0° | 106.2° |
| N | C13 | H10 | 109.9° | 110.8° |
| N | C13 | H11 | 109.8° | 110.7° |
| C13 | N | H15 | 110.3° | 111.0° |
| C10 | C11 | C12 | 117.0° | 111.5° |
| C11 | C10 | H8 | 110.8° | 110.4° |
| C11 | C10 | H9 | 110.8° | 110.4° |
| C10 | C11 | H14 | 110.3° | 111.9° |
| C11 | C12 | N | 109.6° | 107.4° |
| C12 | C11 | H14 | 110.4° | 112.7° |
| C11 | C12 | H17 | 109.4° | 109.9° |
| C11 | C12 | H18 | 109.5° | 109.8° |
| C12 | N | H15 | 110.3° | 111.0° |
| N | C12 | H17 | 109.5° | 109.9° |
| N | C12 | H18 | 109.4° | 109.8° |
| H8 | C10 | H9 | 109.5° | 110.3° |
| H10 | C13 | H11 | 109.5° | 110.7° |
| H17 | C12 | H18 | 109.5° | 109.9° |
| H21 | C1 | H22 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C7 | C8 | C3 | 0.5° | 0.0° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 179.5° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H3 | 179.9° | 179.7° |
| C5 | C6 | C7 | H6 | 179.6° | 179.9° |
| C7 | C8 | C3 | H7 | 180.0° | 180.0° |
| C7 | C8 | C3 | C4 | 0.4° | 0.0° |
| C7 | C8 | C3 | C2 | 178.8° | 179.7° |
| C8 | C7 | C6 | H5 | 179.7° | 180.0° |
| C5 | C4 | C3 | C8 | 0.0° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 179.2° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C8 | C3 | C4 | C2 | 179.2° | 179.7° |
| C8 | C3 | C2 | C1 | 11.5° | 153.5° |
| C8 | C3 | C2 | C9 | 115.3° | 32.0° |
| C8 | C3 | C4 | H3 | 180.0° | 179.7° |
| C3 | C8 | C7 | H6 | 179.5° | 179.9° |
| C8 | C3 | C2 | H20 | 129.4° | 87.2° |
| C4 | C3 | C2 | C1 | 167.6° | 26.8° |
| C4 | C3 | C2 | C9 | 65.6° | 148.3° |
| C3 | C4 | C5 | H4 | 179.9° | 179.9° |
| C4 | C3 | C8 | H7 | 179.6° | 180.0° |
| C4 | C3 | C2 | H20 | 49.7° | 92.5° |
| C3 | C2 | C1 | C9 | 127.2° | 120.4° |
| C3 | C2 | C1 | H20 | 118.0° | 119.2° |
| C3 | C2 | C9 | H20 | 115.5° | 119.1° |
| C3 | C2 | C1 | C | 95.3° | 68.3° |
| C3 | C2 | C9 | N1 | 77.8° | 58.2° |
| C3 | C2 | C9 | C10 | 167.8° | 169.5° |
| C2 | C3 | C4 | H3 | 0.8° | 0.0° |
| C2 | C3 | C8 | H7 | 1.2° | 0.2° |
| C3 | C2 | C9 | H19 | 44.3° | 65.5° |
| C3 | C2 | C1 | H21 | 143.6° | 51.9° |
| C3 | C2 | C1 | H22 | 25.8° | 171.5° |
| C1 | C2 | C9 | H20 | 114.8° | 120.5° |
| C2 | C1 | C | H21 | 121.1° | 120.2° |
| C2 | C1 | C | H22 | 121.1° | 120.2° |
| C2 | C1 | C | O | 149.8° | 170.8° |
| C2 | C1 | C | C14 | 36.3° | 51.4° |
| C1 | C2 | C9 | N1 | 51.8° | 62.2° |
| C1 | C2 | C9 | C10 | 62.6° | 49.1° |
| C2 | C1 | C | H13 | 85.9° | 68.1° |
| C1 | C2 | C9 | H19 | 173.9° | 174.1° |
| C2 | C1 | H21 | H22 | 116.6° | 119.7° |
| C9 | C2 | C1 | C | 31.9° | 52.0° |
| C2 | C9 | N1 | C10 | 118.6° | 114.7° |
| C2 | C9 | N1 | H19 | 121.4° | 124.0° |
| C2 | C9 | N1 | C14 | 79.5° | 70.3° |
| C2 | C9 | C10 | H19 | 123.6° | 125.2° |
| C2 | C9 | C10 | C11 | 84.9° | 84.6° |
| C2 | C9 | N1 | H1 | 39.5° | 48.2° |
| C2 | C9 | C10 | H8 | 155.9° | 34.2° |
| C2 | C9 | C10 | H9 | 34.2° | 156.5° |
| C9 | C2 | C1 | H21 | 89.1° | 172.2° |
| C9 | C2 | C1 | H22 | 153.0° | 68.2° |
| C1 | C | O | C14 | 117.6° | 117.7° |
| C1 | C | O | H13 | 122.9° | 121.2° |
| C1 | C | C14 | H13 | 121.9° | 119.5° |
| C1 | C | C14 | N1 | 58.6° | 65.2° |
| C1 | C | C14 | C13 | 176.1° | 166.0° |
| C1 | C | C14 | C11 | 56.0° | 49.4° |
| C1 | C | O | H12 | 180.0° | 62.3° |
| C | C1 | C2 | H20 | 146.7° | 172.5° |
| C | C1 | H21 | H22 | 116.6° | 119.7° |
| O | C | C14 | H13 | 120.7° | 121.1° |
| O | C | C14 | N1 | 176.0° | 175.4° |
| O | C | C14 | C13 | 58.7° | 46.6° |
| O | C | C14 | C11 | 61.4° | 70.0° |
| O | C | C1 | H21 | 28.7° | 69.0° |
| O | C | C1 | H22 | 89.1° | 50.6° |
| C | C14 | N1 | C9 | 82.5° | 74.6° |
| C | C14 | N1 | C13 | 127.0° | 130.8° |
| C | C14 | N1 | C11 | 115.8° | 117.3° |
| C | C14 | C13 | C11 | 122.0° | 119.7° |
| C | C14 | C13 | N | 119.7° | 158.5° |
| C | C14 | C11 | C10 | 97.6° | 93.6° |
| C | C14 | C11 | C12 | 139.1° | 149.5° |
| C | C14 | N1 | H1 | 36.5° | 43.9° |
| C | C14 | C13 | H10 | 0.1° | 40.1° |
| C | C14 | C13 | H11 | 120.6° | 83.1° |
| C14 | C | O | H12 | 62.5° | 180.0° |
| C | C14 | C11 | H14 | 21.0° | 27.5° |
| C14 | C | C1 | H21 | 84.8° | 171.6° |
| C14 | C | C1 | H22 | 157.4° | 68.8° |
| C9 | N1 | C14 | H1 | 119.0° | 118.5° |
| N1 | C9 | C10 | H19 | 120.9° | 121.3° |
| C9 | N1 | C14 | C13 | 150.5° | 154.7° |
| C9 | N1 | C14 | C11 | 33.4° | 42.7° |
| N1 | C9 | C10 | C11 | 30.5° | 28.8° |
| N1 | C9 | C10 | H8 | 88.7° | 147.6° |
| N1 | C9 | C10 | H9 | 149.6° | 90.0° |
| N1 | C9 | C2 | H20 | 166.6° | 177.3° |
| C14 | N1 | C9 | C10 | 39.1° | 44.4° |
| N1 | C14 | C13 | C11 | 118.2° | 112.6° |
| N1 | C14 | C13 | N | 120.6° | 73.9° |
| N1 | C14 | C11 | C10 | 14.0° | 24.3° |
| N1 | C14 | C11 | C12 | 109.3° | 92.6° |
| N1 | C14 | C13 | H10 | 119.6° | 167.8° |
| N1 | C14 | C13 | H11 | 0.8° | 44.6° |
| N1 | C14 | C | H13 | 63.3° | 54.3° |
| N1 | C14 | C11 | H14 | 132.6° | 145.4° |
| C14 | N1 | C9 | H19 | 159.1° | 165.8° |
| C9 | C10 | C11 | C14 | 9.7° | 3.0° |
| C9 | C10 | C11 | H8 | 119.2° | 118.8° |
| C9 | C10 | C11 | H9 | 119.2° | 118.9° |
| C9 | C10 | C11 | C12 | 124.1° | 114.5° |
| C10 | C9 | N1 | H1 | 158.1° | 162.9° |
| C9 | C10 | H8 | H9 | 122.5° | 122.4° |
| C9 | C10 | C11 | H14 | 108.6° | 118.3° |
| C10 | C9 | C2 | H20 | 52.3° | 71.4° |
| C14 | C13 | N | H10 | 119.8° | 118.3° |
| C14 | C13 | N | H11 | 119.8° | 118.5° |
| C13 | C14 | C11 | C10 | 136.1° | 142.2° |
| C13 | C14 | C11 | C12 | 12.8° | 25.3° |
| C14 | C13 | N | C12 | 17.3° | 37.9° |
| C13 | C14 | N1 | H1 | 90.5° | 86.9° |
| C14 | C13 | H10 | H11 | 120.7° | 123.4° |
| C13 | C14 | C | H13 | 62.0° | 74.5° |
| C13 | C14 | C11 | H14 | 105.3° | 96.6° |
| C14 | C13 | N | H15 | 102.1° | 158.7° |
| C11 | C14 | C13 | N | 2.3° | 38.8° |
| C14 | C11 | C10 | C12 | 114.3° | 111.5° |
| C14 | C11 | C10 | H14 | 118.4° | 121.3° |
| C14 | C11 | C12 | H14 | 117.9° | 121.6° |
| C14 | C11 | C12 | N | 24.5° | 2.5° |
| C11 | C14 | N1 | H1 | 152.3° | 161.2° |
| C14 | C11 | C10 | H8 | 109.4° | 121.8° |
| C14 | C11 | C10 | H9 | 128.9° | 116.0° |
| C11 | C14 | C13 | H10 | 122.1° | 79.6° |
| C11 | C14 | C13 | H11 | 117.4° | 157.2° |
| C11 | C14 | C | H13 | 177.9° | 168.9° |
| C14 | C11 | C12 | H17 | 95.5° | 117.0° |
| C14 | C11 | C12 | H18 | 144.6° | 122.0° |
| C13 | N | C12 | C11 | 26.4° | 22.0° |
| C13 | N | C12 | H15 | 119.4° | 120.8° |
| N | C13 | H10 | H11 | 120.7° | 123.2° |
| C13 | N | C12 | H17 | 93.6° | 141.5° |
| C13 | N | C12 | H18 | 146.5° | 97.4° |
| C10 | C11 | C12 | H14 | 127.3° | 126.8° |
| C10 | C11 | C12 | N | 139.4° | 114.1° |
| C11 | C10 | H8 | H9 | 122.4° | 122.3° |
| C10 | C11 | C12 | H17 | 19.4° | 5.4° |
| C10 | C11 | C12 | H18 | 100.6° | 126.4° |
| C11 | C10 | C9 | H19 | 151.4° | 150.2° |
| C11 | C12 | N | H17 | 120.0° | 119.5° |
| C11 | C12 | N | H18 | 120.0° | 119.4° |
| C12 | C11 | C10 | H8 | 4.9° | 126.7° |
| C12 | C11 | C10 | H9 | 116.8° | 4.5° |
| C11 | C12 | N | H15 | 93.0° | 142.8° |
| C11 | C12 | H17 | H18 | 120.0° | 121.0° |
| C12 | N | C13 | H10 | 137.1° | 80.4° |
| C12 | N | C13 | H11 | 102.4° | 156.4° |
| N | C12 | C11 | H14 | 93.3° | 119.0° |
| N | C12 | H17 | H18 | 119.9° | 121.0° |
| H1 | N1 | C9 | H19 | 81.9° | 75.8° |
| H3 | C4 | C5 | H4 | 0.1° | 0.3° |
| H4 | C5 | C6 | H5 | 0.0° | 0.1° |
| H5 | C6 | C7 | H6 | 0.3° | 0.0° |
| H6 | C7 | C8 | H7 | 0.5° | 0.1° |
| H8 | C10 | C11 | H14 | 132.2° | 0.5° |
| H8 | C10 | C9 | H19 | 32.3° | 91.0° |
| H9 | C10 | C11 | H14 | 10.5° | 122.8° |
| H9 | C10 | C9 | H19 | 89.4° | 31.3° |
| H10 | C13 | N | H15 | 17.7° | 40.4° |
| H11 | C13 | N | H15 | 138.2° | 82.8° |
| H12 | O | C | H13 | 57.0° | 58.9° |
| H13 | C | C1 | H21 | 153.0° | 52.1° |
| H13 | C | C1 | H22 | 35.2° | 171.7° |
| H14 | C11 | C12 | H17 | 146.7° | 121.4° |
| H14 | C11 | C12 | H18 | 26.7° | 0.4° |
| H15 | N | C12 | H17 | 147.0° | 97.7° |
| H15 | N | C12 | H18 | 27.1° | 23.3° |
| H19 | C9 | C2 | H20 | 71.2° | 53.6° |
| H20 | C2 | C1 | H21 | 25.6° | 67.3° |
| H20 | C2 | C1 | H22 | 92.2° | 52.3° |
