Y3V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.35Å | 1.35Å | |
| C4 | O1 | doub | 1.22Å | 1.24Å | |
| C4 | C5 | sing | 1.47Å | 1.42Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
| C8 | N2 | sing | 1.36Å | 1.40Å | Aromatic |
| N2 | C9 | sing | 1.47Å | 1.46Å | |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | O2 | doub | 1.22Å | 1.25Å | |
| C12 | N4 | sing | 1.35Å | 1.34Å | |
| N4 | C13 | sing | 1.46Å | 1.45Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C2 | N3 | sing | 1.47Å | 1.48Å | |
| C14 | C16 | sing | 1.53Å | 1.49Å | |
| C5 | N2 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.5° | 109.6° |
| C1 | C2 | N3 | 110.8° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C1 | C2 | H4 | 107.2° | 109.7° |
| C2 | C3 | N1 | 110.6° | 108.7° |
| C3 | C2 | N3 | 110.1° | 108.6° |
| C3 | C2 | H4 | 107.3° | 109.6° |
| C2 | C3 | H6 | 109.2° | 109.6° |
| C2 | C3 | H5 | 109.2° | 109.7° |
| C3 | N1 | C4 | 121.2° | 120.6° |
| C3 | N1 | C10 | 113.8° | 118.8° |
| N1 | C3 | H6 | 109.2° | 109.5° |
| N1 | C3 | H5 | 109.2° | 109.7° |
| N1 | C4 | O1 | 120.5° | 120.0° |
| N1 | C4 | C5 | 120.9° | 120.0° |
| C4 | N1 | C10 | 124.9° | 120.6° |
| O1 | C4 | C5 | 118.5° | 120.0° |
| C4 | C5 | C6 | 128.9° | 126.2° |
| C4 | C5 | N2 | 123.5° | 126.3° |
| C5 | C6 | C7 | 108.5° | 107.1° |
| C6 | C5 | N2 | 107.5° | 107.5° |
| C5 | C6 | H7 | 125.7° | 126.5° |
| C6 | C7 | C8 | 108.2° | 107.9° |
| C7 | C6 | H7 | 125.7° | 126.5° |
| C6 | C7 | H8 | 125.9° | 126.1° |
| C7 | C8 | N2 | 108.4° | 108.9° |
| C8 | C7 | H8 | 125.9° | 126.0° |
| C7 | C8 | H9 | 125.8° | 125.5° |
| C8 | N2 | C9 | 123.4° | 125.7° |
| C8 | N2 | C5 | 107.3° | 108.7° |
| N2 | C8 | H9 | 125.8° | 125.6° |
| C9 | N2 | C5 | 129.3° | 125.7° |
| N2 | C9 | H10 | 109.5° | 109.4° |
| N2 | C9 | H12 | 109.5° | 109.5° |
| N2 | C9 | H11 | 109.5° | 109.5° |
| N1 | C10 | C11 | 110.9° | 108.6° |
| N1 | C10 | H14 | 109.1° | 109.6° |
| N1 | C10 | H13 | 109.1° | 109.6° |
| C10 | C11 | N3 | 112.5° | 108.6° |
| C11 | C10 | H14 | 109.1° | 109.6° |
| C11 | C10 | H13 | 109.1° | 109.6° |
| C10 | C11 | H16 | 108.7° | 109.6° |
| C10 | C11 | H15 | 108.7° | 109.6° |
| C11 | N3 | C12 | 125.1° | 120.6° |
| C11 | N3 | C2 | 116.6° | 118.7° |
| N3 | C11 | H16 | 108.7° | 109.7° |
| N3 | C11 | H15 | 108.7° | 109.6° |
| N3 | C12 | O2 | 121.4° | 120.0° |
| N3 | C12 | N4 | 116.1° | 120.0° |
| C12 | N3 | C2 | 117.8° | 120.7° |
| O2 | C12 | N4 | 122.6° | 120.0° |
| C12 | N4 | C13 | 121.9° | 120.0° |
| C12 | N4 | H17 | 119.1° | 119.9° |
| N4 | C13 | C14 | 111.2° | 109.5° |
| N4 | C13 | H19 | 109.0° | 109.5° |
| N4 | C13 | H18 | 109.0° | 109.5° |
| C13 | N4 | H17 | 119.0° | 120.1° |
| C13 | C14 | C15 | 120.2° | 117.5° |
| C13 | C14 | C16 | 118.4° | 117.5° |
| C14 | C13 | H19 | 109.0° | 109.5° |
| C14 | C13 | H18 | 109.0° | 109.4° |
| C13 | C14 | H20 | 115.5° | 115.6° |
| C14 | C15 | C16 | 59.8° | 60.0° |
| C15 | C14 | C16 | 60.3° | 60.0° |
| C14 | C15 | H22 | 120.0° | 117.5° |
| C14 | C15 | H21 | 120.0° | 117.5° |
| C15 | C14 | H20 | 115.6° | 117.5° |
| C15 | C16 | C14 | 59.9° | 60.0° |
| C16 | C15 | H22 | 120.0° | 117.5° |
| C16 | C15 | H21 | 120.0° | 117.4° |
| C15 | C16 | H24 | 120.0° | 117.5° |
| C15 | C16 | H23 | 120.0° | 117.5° |
| N3 | C2 | H4 | 107.7° | 109.8° |
| C16 | C14 | H20 | 115.6° | 117.5° |
| C14 | C16 | H24 | 120.0° | 117.5° |
| C14 | C16 | H23 | 120.0° | 117.5° |
| H14 | C10 | H13 | 109.4° | 109.7° |
| H19 | C13 | H18 | 109.5° | 109.4° |
| H22 | C15 | H21 | 109.5° | 115.6° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.4° |
| H16 | C11 | H15 | 109.5° | 109.7° |
| H24 | C16 | H23 | 109.5° | 115.6° |
| H6 | C3 | H5 | 109.4° | 109.7° |
| H10 | C9 | H12 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H12 | C9 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N3 | 124.9° | 119.6° |
| C1 | C2 | C3 | H4 | 118.2° | 120.4° |
| C1 | C2 | C3 | N1 | 71.2° | 169.1° |
| C1 | C2 | N3 | C11 | 76.9° | 175.2° |
| C1 | C2 | N3 | C12 | 95.2° | 5.1° |
| C1 | C2 | N3 | H4 | 116.9° | 120.5° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 119.9° |
| C1 | C2 | C3 | H6 | 48.9° | 71.2° |
| C1 | C2 | C3 | H5 | 168.6° | 49.3° |
| C2 | C3 | N1 | H6 | 120.2° | 119.7° |
| C2 | C3 | N1 | H5 | 120.2° | 119.8° |
| C2 | C3 | N1 | C4 | 125.4° | 124.7° |
| C2 | C3 | N1 | C10 | 59.0° | 55.0° |
| C3 | C2 | N3 | C11 | 49.5° | 55.5° |
| C3 | C2 | N3 | C12 | 138.4° | 124.8° |
| C3 | C2 | N3 | H4 | 116.7° | 119.8° |
| C3 | C2 | C1 | H2 | 180.0° | 58.2° |
| C3 | C2 | C1 | H3 | 60.0° | 178.2° |
| C3 | C2 | C1 | H1 | 60.0° | 61.8° |
| C2 | C3 | H6 | H5 | 119.5° | 120.5° |
| C3 | N1 | C4 | C10 | 175.1° | 179.8° |
| C3 | N1 | C4 | O1 | 14.9° | 1.1° |
| C3 | N1 | C4 | C5 | 168.5° | 179.0° |
| C3 | N1 | C10 | C11 | 54.8° | 55.0° |
| N1 | C3 | C2 | N3 | 53.6° | 49.5° |
| C3 | N1 | C10 | H14 | 175.1° | 64.8° |
| C3 | N1 | C10 | H13 | 65.4° | 174.7° |
| N1 | C3 | C2 | H4 | 170.5° | 70.5° |
| N1 | C3 | H6 | H5 | 119.5° | 120.4° |
| N1 | C4 | O1 | C5 | 176.7° | 180.0° |
| N1 | C4 | C5 | C6 | 37.8° | 26.8° |
| C4 | N1 | C10 | C11 | 129.7° | 124.8° |
| N1 | C4 | C5 | N2 | 140.6° | 153.6° |
| C4 | N1 | C10 | H14 | 9.5° | 115.5° |
| C4 | N1 | C10 | H13 | 110.0° | 5.0° |
| C4 | N1 | C3 | H6 | 5.2° | 5.0° |
| C4 | N1 | C3 | H5 | 114.4° | 115.4° |
| O1 | C4 | C5 | C6 | 145.5° | 153.2° |
| O1 | C4 | N1 | C10 | 160.2° | 178.7° |
| O1 | C4 | C5 | N2 | 36.1° | 26.4° |
| C4 | C5 | C6 | N2 | 178.6° | 179.7° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C4 | C5 | N2 | C8 | 179.2° | 179.9° |
| C4 | C5 | N2 | C9 | 0.4° | 0.1° |
| C5 | C4 | N1 | C10 | 16.4° | 1.3° |
| C4 | C5 | C6 | H7 | 0.2° | 0.1° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | N2 | C8 | 2.1° | 0.4° |
| C6 | C5 | N2 | C9 | 179.1° | 179.7° |
| C5 | C6 | C7 | H8 | 179.6° | 179.9° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C6 | C7 | C8 | N2 | 0.9° | 0.3° |
| C7 | C6 | C5 | N2 | 1.5° | 0.3° |
| C6 | C7 | C8 | H9 | 179.2° | 179.9° |
| C7 | C8 | N2 | H9 | 180.0° | 179.8° |
| C7 | C8 | N2 | C9 | 179.3° | 179.7° |
| C7 | C8 | N2 | C5 | 1.8° | 0.4° |
| C8 | C7 | C6 | H7 | 179.5° | 179.9° |
| C8 | N2 | C9 | C5 | 178.7° | 179.9° |
| N2 | C8 | C7 | H8 | 179.1° | 179.8° |
| C8 | N2 | C9 | H10 | 180.0° | 85.2° |
| C8 | N2 | C9 | H12 | 60.0° | 34.8° |
| C8 | N2 | C9 | H11 | 60.0° | 154.9° |
| C9 | N2 | C8 | H9 | 0.7° | 0.1° |
| N2 | C9 | H10 | H12 | 120.0° | 120.0° |
| N2 | C9 | H10 | H11 | 120.0° | 120.0° |
| N2 | C9 | H12 | H11 | 120.0° | 120.0° |
| N1 | C10 | C11 | H14 | 120.2° | 119.8° |
| N1 | C10 | C11 | H13 | 120.3° | 119.7° |
| N1 | C10 | C11 | N3 | 46.7° | 49.5° |
| N1 | C10 | H14 | H13 | 119.3° | 120.4° |
| N1 | C10 | C11 | H16 | 73.7° | 70.3° |
| N1 | C10 | C11 | H15 | 167.2° | 169.2° |
| C10 | N1 | C3 | H6 | 179.2° | 174.7° |
| C10 | N1 | C3 | H5 | 61.2° | 64.8° |
| C10 | C11 | N3 | H16 | 120.5° | 119.8° |
| C10 | C11 | N3 | H15 | 120.4° | 119.7° |
| C10 | C11 | N3 | C12 | 142.2° | 124.8° |
| C10 | C11 | N3 | C2 | 46.4° | 55.5° |
| C11 | C10 | H14 | H13 | 119.3° | 120.4° |
| C10 | C11 | H16 | H15 | 118.6° | 120.4° |
| C11 | N3 | C12 | C2 | 171.4° | 179.6° |
| C11 | N3 | C12 | O2 | 172.8° | 175.0° |
| C11 | N3 | C12 | N4 | 8.2° | 5.0° |
| N3 | C11 | C10 | H14 | 166.9° | 70.3° |
| N3 | C11 | C10 | H13 | 73.5° | 169.2° |
| N3 | C11 | H16 | H15 | 118.6° | 120.4° |
| C11 | N3 | C2 | H4 | 166.1° | 64.3° |
| N3 | C12 | O2 | N4 | 179.0° | 180.0° |
| N3 | C12 | N4 | C13 | 142.5° | 174.8° |
| C12 | N3 | C11 | H16 | 97.4° | 115.4° |
| C12 | N3 | C11 | H15 | 21.7° | 5.1° |
| C12 | N3 | C2 | H4 | 21.8° | 115.3° |
| N3 | C12 | N4 | H17 | 37.5° | 5.1° |
| O2 | C12 | N4 | C13 | 38.4° | 5.2° |
| O2 | C12 | N3 | C2 | 15.8° | 5.4° |
| O2 | C12 | N4 | H17 | 141.6° | 174.8° |
| C12 | N4 | C13 | H17 | 180.0° | 179.9° |
| C12 | N4 | C13 | C14 | 99.9° | 180.0° |
| N4 | C12 | N3 | C2 | 163.2° | 174.6° |
| C12 | N4 | C13 | H19 | 139.8° | 60.0° |
| C12 | N4 | C13 | H18 | 20.3° | 60.0° |
| N4 | C13 | C14 | H19 | 120.3° | 120.1° |
| N4 | C13 | C14 | H18 | 120.3° | 120.0° |
| N4 | C13 | C14 | C15 | 136.3° | 175.0° |
| N4 | C13 | C14 | C16 | 153.4° | 116.3° |
| N4 | C13 | H19 | H18 | 119.2° | 120.0° |
| N4 | C13 | C14 | H20 | 10.0° | 29.4° |
| C13 | C14 | C15 | C16 | 107.5° | 107.5° |
| C13 | C14 | C15 | H20 | 146.3° | 145.0° |
| C13 | C14 | C16 | H20 | 143.3° | 145.0° |
| C14 | C13 | H19 | H18 | 119.2° | 119.9° |
| C13 | C14 | C15 | H22 | 1.9° | 0.0° |
| C13 | C14 | C15 | H21 | 143.1° | 145.1° |
| C13 | C14 | C16 | H24 | 1.1° | 0.0° |
| C13 | C14 | C16 | H23 | 140.0° | 145.0° |
| C14 | C13 | N4 | H17 | 80.1° | 0.1° |
| C14 | C15 | C16 | H22 | 109.4° | 107.5° |
| C14 | C15 | C16 | H21 | 109.4° | 107.5° |
| C15 | C14 | C16 | H20 | 106.2° | 107.5° |
| C15 | C14 | C13 | H19 | 103.5° | 54.9° |
| C15 | C14 | C13 | H18 | 16.0° | 65.0° |
| C14 | C15 | H22 | H21 | 144.8° | 145.8° |
| C15 | C14 | C16 | H24 | 109.4° | 107.5° |
| C15 | C14 | C16 | H23 | 109.5° | 107.5° |
| C16 | C15 | H22 | H21 | 144.9° | 145.6° |
| C15 | C16 | H24 | H23 | 144.8° | 145.7° |
| N3 | C2 | C1 | H2 | 55.5° | 60.9° |
| N3 | C2 | C1 | H3 | 175.5° | 59.2° |
| N3 | C2 | C1 | H1 | 64.5° | 179.1° |
| C2 | N3 | C11 | H16 | 74.1° | 64.2° |
| C2 | N3 | C11 | H15 | 166.8° | 175.3° |
| N3 | C2 | C3 | H6 | 173.8° | 169.2° |
| N3 | C2 | C3 | H5 | 66.5° | 70.3° |
| C16 | C14 | C13 | H19 | 33.1° | 123.6° |
| C16 | C14 | C13 | H18 | 86.3° | 3.6° |
| C14 | C16 | H24 | H23 | 144.8° | 145.6° |
| N2 | C5 | C6 | H7 | 178.4° | 179.8° |
| C5 | N2 | C8 | H9 | 178.2° | 179.8° |
| C5 | N2 | C9 | H10 | 1.3° | 94.7° |
| C5 | N2 | C9 | H12 | 121.3° | 145.3° |
| C5 | N2 | C9 | H11 | 118.7° | 25.2° |
| H7 | C6 | C7 | H8 | 0.4° | 0.0° |
| H8 | C7 | C8 | H9 | 0.9° | 0.0° |
| H14 | C10 | C11 | H16 | 46.5° | 169.9° |
| H14 | C10 | C11 | H15 | 72.6° | 49.4° |
| H13 | C10 | C11 | H16 | 166.0° | 49.4° |
| H13 | C10 | C11 | H15 | 46.9° | 71.1° |
| H19 | C13 | C14 | H20 | 110.2° | 90.7° |
| H19 | C13 | N4 | H17 | 40.2° | 120.0° |
| H18 | C13 | C14 | H20 | 130.3° | 149.4° |
| H18 | C13 | N4 | H17 | 159.7° | 120.0° |
| H22 | C15 | C14 | H20 | 144.4° | 145.0° |
| H22 | C15 | C16 | H24 | 0.1° | 0.0° |
| H22 | C15 | C16 | H23 | 141.2° | 145.0° |
| H21 | C15 | C14 | H20 | 3.2° | 0.1° |
| H21 | C15 | C16 | H24 | 141.1° | 145.0° |
| H21 | C15 | C16 | H23 | 0.0° | 0.1° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 61.7° | 178.5° |
| H3 | C1 | C2 | H4 | 58.3° | 61.4° |
| H1 | C1 | C2 | H4 | 178.2° | 58.5° |
| H20 | C14 | C16 | H24 | 144.4° | 145.1° |
| H20 | C14 | C16 | H23 | 3.3° | 0.1° |
| H4 | C2 | C3 | H6 | 69.3° | 49.2° |
| H4 | C2 | C3 | H5 | 50.4° | 169.7° |
| H10 | C9 | H12 | H11 | 120.0° | 120.0° |
