3Y2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.28Å | 1.28Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C4 | sing | 1.35Å | 1.37Å | |
| C4 | O5 | doub | 1.21Å | 1.22Å | |
| C4 | C6 | sing | 1.51Å | 1.50Å | |
| C11 | C6 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C6 | N12 | sing | 1.46Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| O14 | C13 | doub | 1.22Å | 1.26Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| N12 | C13 | sing | 1.35Å | 1.36Å | |
| C13 | C15 | sing | 1.47Å | 1.48Å | |
| N21 | C16 | sing | 1.39Å | 1.44Å | |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | CL2 | sing | 1.74Å | 1.79Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N12 | H16 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| N21 | H20 | sing | 0.97Å | 1.00Å | |
| N21 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 115.7° | 120.0° |
| N1 | C1 | H1 | 122.2° | 120.0° |
| C1 | N1 | H15 | 112.0° | 119.9° |
| C1 | C2 | N3 | 118.5° | 109.5° |
| C2 | C1 | H1 | 122.2° | 120.0° |
| C1 | C2 | H2 | 107.2° | 109.4° |
| C1 | C2 | H3 | 107.2° | 109.4° |
| C2 | N3 | C4 | 120.9° | 120.0° |
| N3 | C2 | H2 | 107.2° | 109.5° |
| N3 | C2 | H3 | 107.2° | 109.5° |
| C2 | N3 | H14 | 119.5° | 120.0° |
| N3 | C4 | O5 | 118.9° | 120.0° |
| N3 | C4 | C6 | 120.9° | 120.0° |
| C4 | N3 | H14 | 119.6° | 120.0° |
| O5 | C4 | C6 | 120.1° | 120.1° |
| C4 | C6 | C11 | 113.0° | 109.5° |
| C4 | C6 | C7 | 109.7° | 109.4° |
| C4 | C6 | N12 | 106.1° | 109.5° |
| C6 | C11 | C10 | 108.7° | 109.5° |
| C11 | C6 | C7 | 109.6° | 109.4° |
| C11 | C6 | N12 | 109.5° | 109.5° |
| C6 | C11 | H12 | 109.6° | 109.5° |
| C6 | C11 | H13 | 109.7° | 109.4° |
| C11 | C10 | C9 | 103.4° | 109.4° |
| C11 | C10 | H10 | 111.0° | 109.5° |
| C11 | C10 | H11 | 110.9° | 109.5° |
| C10 | C11 | H12 | 109.7° | 109.5° |
| C10 | C11 | H13 | 109.7° | 109.4° |
| C7 | C6 | N12 | 108.8° | 109.5° |
| C6 | C7 | C8 | 115.3° | 109.5° |
| C6 | C7 | H4 | 108.0° | 109.5° |
| C6 | C7 | H5 | 108.0° | 109.5° |
| C6 | N12 | C13 | 122.2° | 120.0° |
| C6 | N12 | H16 | 118.9° | 120.0° |
| C7 | C8 | C9 | 109.8° | 109.5° |
| C8 | C7 | H4 | 108.0° | 109.4° |
| C8 | C7 | H5 | 108.0° | 109.4° |
| C7 | C8 | H6 | 109.4° | 109.4° |
| C7 | C8 | H7 | 109.4° | 109.5° |
| O14 | C13 | N12 | 124.2° | 120.0° |
| O14 | C13 | C15 | 119.3° | 120.0° |
| C10 | C9 | C8 | 114.9° | 109.5° |
| C10 | C9 | H8 | 108.1° | 109.4° |
| C10 | C9 | H9 | 108.1° | 109.5° |
| C9 | C10 | H10 | 110.9° | 109.4° |
| C9 | C10 | H11 | 110.9° | 109.5° |
| C9 | C8 | H6 | 109.4° | 109.5° |
| C9 | C8 | H7 | 109.4° | 109.5° |
| C8 | C9 | H8 | 108.1° | 109.5° |
| C8 | C9 | H9 | 108.1° | 109.5° |
| N12 | C13 | C15 | 115.5° | 120.0° |
| C13 | N12 | H16 | 118.9° | 120.0° |
| C13 | C15 | C16 | 123.5° | 120.2° |
| C13 | C15 | C20 | 117.7° | 120.2° |
| N21 | C16 | C15 | 123.8° | 120.2° |
| N21 | C16 | C17 | 114.8° | 120.2° |
| C16 | N21 | H20 | 109.5° | 120.0° |
| C16 | N21 | H21 | 109.5° | 120.0° |
| C16 | C15 | C20 | 118.1° | 119.6° |
| C15 | C16 | C17 | 121.4° | 119.7° |
| C15 | C20 | C19 | 121.3° | 119.9° |
| C15 | C20 | H19 | 119.4° | 120.0° |
| C16 | C17 | C18 | 118.7° | 120.1° |
| C16 | C17 | H17 | 120.7° | 119.9° |
| C20 | C19 | C18 | 119.5° | 120.4° |
| C20 | C19 | H18 | 120.2° | 119.9° |
| C19 | C20 | H19 | 119.3° | 120.1° |
| C17 | C18 | C19 | 120.9° | 120.4° |
| C17 | C18 | CL2 | 121.5° | 119.8° |
| C18 | C17 | H17 | 120.7° | 120.0° |
| C19 | C18 | CL2 | 117.5° | 119.8° |
| C18 | C19 | H18 | 120.2° | 119.8° |
| H2 | C2 | H3 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H6 | C8 | H7 | 109.4° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H20 | N21 | H21 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | H1 | 180.0° | 179.8° |
| N1 | C1 | C2 | N3 | 165.2° | 125.2° |
| N1 | C1 | C2 | H2 | 43.9° | 114.8° |
| N1 | C1 | C2 | H3 | 73.5° | 5.2° |
| C1 | C2 | N3 | H2 | 121.3° | 120.0° |
| C1 | C2 | N3 | H3 | 121.3° | 120.0° |
| C1 | C2 | N3 | C4 | 87.8° | 180.0° |
| C1 | C2 | H2 | H3 | 115.9° | 120.0° |
| C1 | C2 | N3 | H14 | 92.2° | 0.0° |
| C2 | C1 | N1 | H15 | 180.0° | 180.0° |
| C2 | N3 | C4 | H14 | 180.0° | 180.0° |
| C2 | N3 | C4 | O5 | 3.8° | 5.0° |
| C2 | N3 | C4 | C6 | 175.6° | 175.1° |
| N3 | C2 | C1 | H1 | 14.8° | 55.0° |
| N3 | C2 | H2 | H3 | 115.9° | 120.0° |
| N3 | C4 | O5 | C6 | 179.4° | 179.9° |
| N3 | C4 | C6 | C11 | 24.7° | 155.7° |
| N3 | C4 | C6 | C7 | 97.9° | 84.4° |
| N3 | C4 | C6 | N12 | 144.7° | 35.6° |
| C4 | N3 | C2 | H2 | 150.9° | 60.0° |
| C4 | N3 | C2 | H3 | 33.5° | 60.0° |
| O5 | C4 | C6 | C11 | 155.8° | 24.3° |
| O5 | C4 | C6 | C7 | 81.5° | 95.7° |
| O5 | C4 | C6 | N12 | 35.9° | 144.3° |
| O5 | C4 | N3 | H14 | 176.1° | 175.0° |
| C4 | C6 | C11 | C7 | 122.7° | 119.9° |
| C4 | C6 | C11 | N12 | 118.0° | 120.1° |
| C4 | C6 | C11 | C10 | 173.2° | 180.0° |
| C4 | C6 | C7 | N12 | 115.7° | 120.0° |
| C4 | C6 | C7 | C8 | 172.4° | 180.0° |
| C4 | C6 | N12 | C13 | 59.4° | 56.8° |
| C4 | C6 | C7 | H4 | 66.8° | 60.1° |
| C4 | C6 | C7 | H5 | 51.5° | 60.0° |
| C4 | C6 | C11 | H12 | 67.0° | 59.9° |
| C4 | C6 | C11 | H13 | 53.3° | 60.1° |
| C6 | C4 | N3 | H14 | 4.5° | 4.9° |
| C4 | C6 | N12 | H16 | 120.6° | 123.2° |
| C6 | C11 | C10 | H12 | 119.8° | 120.1° |
| C6 | C11 | C10 | H13 | 119.9° | 120.0° |
| C11 | C6 | C7 | N12 | 119.7° | 120.0° |
| C11 | C6 | C7 | C8 | 47.8° | 60.0° |
| C6 | C11 | C10 | C9 | 70.3° | 60.0° |
| C11 | C6 | N12 | C13 | 62.8° | 63.3° |
| C11 | C6 | C7 | H4 | 168.6° | 180.0° |
| C11 | C6 | C7 | H5 | 73.1° | 60.0° |
| C6 | C11 | C10 | H10 | 170.7° | 59.9° |
| C6 | C11 | C10 | H11 | 48.7° | 180.0° |
| C6 | C11 | H12 | H13 | 120.4° | 120.0° |
| C11 | C6 | N12 | H16 | 117.2° | 116.7° |
| C10 | C11 | C6 | C7 | 64.1° | 60.0° |
| C10 | C11 | C6 | N12 | 55.1° | 60.0° |
| C11 | C10 | C9 | H10 | 119.0° | 120.0° |
| C11 | C10 | C9 | H11 | 119.0° | 120.0° |
| C11 | C10 | C9 | C8 | 64.8° | 60.0° |
| C11 | C10 | C9 | H8 | 56.0° | 180.0° |
| C11 | C10 | C9 | H9 | 174.3° | 60.1° |
| C11 | C10 | H10 | H11 | 122.8° | 120.1° |
| C10 | C11 | H12 | H13 | 120.4° | 120.0° |
| C6 | C7 | C8 | H4 | 120.9° | 120.0° |
| C6 | C7 | C8 | H5 | 120.8° | 120.0° |
| C6 | C7 | C8 | C9 | 39.9° | 60.0° |
| C7 | C6 | N12 | C13 | 177.4° | 176.7° |
| C6 | C7 | H4 | H5 | 117.4° | 120.1° |
| C6 | C7 | C8 | H6 | 80.2° | 60.0° |
| C6 | C7 | C8 | H7 | 159.9° | 180.0° |
| C7 | C6 | C11 | H12 | 55.7° | 60.0° |
| C7 | C6 | C11 | H13 | 176.0° | 180.0° |
| C7 | C6 | N12 | H16 | 2.6° | 3.3° |
| N12 | C6 | C7 | C8 | 71.9° | 60.0° |
| C6 | N12 | C13 | O14 | 2.4° | 5.1° |
| C6 | N12 | C13 | H16 | 180.0° | 180.0° |
| C6 | N12 | C13 | C15 | 166.0° | 174.9° |
| N12 | C6 | C7 | H4 | 48.9° | 60.0° |
| N12 | C6 | C7 | H5 | 167.2° | 180.0° |
| N12 | C6 | C11 | H12 | 175.0° | 180.0° |
| N12 | C6 | C11 | H13 | 64.7° | 60.0° |
| C7 | C8 | C9 | C10 | 49.5° | 60.0° |
| C7 | C8 | C9 | H6 | 120.1° | 120.0° |
| C7 | C8 | C9 | H7 | 120.1° | 120.0° |
| C8 | C7 | H4 | H5 | 117.4° | 119.9° |
| C7 | C8 | H6 | H7 | 119.9° | 120.0° |
| C7 | C8 | C9 | H8 | 71.3° | 179.9° |
| C7 | C8 | C9 | H9 | 170.3° | 60.0° |
| O14 | C13 | N12 | C15 | 168.4° | 180.0° |
| O14 | C13 | C15 | C16 | 20.0° | 5.0° |
| O14 | C13 | C15 | C20 | 169.5° | 174.7° |
| O14 | C13 | N12 | H16 | 177.6° | 175.0° |
| C10 | C9 | C8 | H8 | 120.8° | 119.9° |
| C10 | C9 | C8 | H9 | 120.8° | 120.0° |
| C10 | C9 | C8 | H6 | 70.6° | 60.0° |
| C10 | C9 | C8 | H7 | 169.5° | 180.0° |
| C10 | C9 | H8 | H9 | 117.5° | 119.9° |
| C9 | C10 | H10 | H11 | 122.8° | 120.0° |
| C9 | C10 | C11 | H12 | 49.6° | 60.0° |
| C9 | C10 | C11 | H13 | 169.8° | 180.0° |
| C9 | C8 | C7 | H4 | 160.8° | 180.0° |
| C9 | C8 | C7 | H5 | 81.0° | 60.0° |
| C9 | C8 | H6 | H7 | 119.8° | 120.0° |
| C8 | C9 | H8 | H9 | 117.5° | 120.1° |
| C8 | C9 | C10 | H10 | 176.1° | 60.0° |
| C8 | C9 | C10 | H11 | 54.2° | 180.0° |
| N12 | C13 | C15 | C16 | 149.0° | 174.9° |
| N12 | C13 | C15 | C20 | 21.5° | 5.3° |
| C13 | C15 | C16 | N21 | 9.1° | 0.1° |
| C13 | C15 | C16 | C20 | 170.4° | 179.7° |
| C13 | C15 | C16 | C17 | 172.9° | 180.0° |
| C13 | C15 | C20 | C19 | 174.8° | 179.8° |
| C15 | C13 | N12 | H16 | 14.0° | 5.1° |
| C13 | C15 | C20 | H19 | 5.2° | 0.0° |
| N21 | C16 | C15 | C17 | 177.9° | 179.9° |
| N21 | C16 | C15 | C20 | 179.5° | 179.8° |
| N21 | C16 | C17 | C18 | 179.6° | 179.9° |
| N21 | C16 | C17 | H17 | 0.4° | 0.0° |
| C16 | N21 | H20 | H21 | 120.0° | 180.0° |
| C16 | C15 | C20 | C19 | 3.8° | 0.5° |
| C15 | C16 | C17 | C18 | 1.5° | 0.0° |
| C15 | C16 | C17 | H17 | 178.5° | 179.9° |
| C16 | C15 | C20 | H19 | 176.2° | 179.7° |
| C15 | C16 | N21 | H20 | 180.0° | 6.5° |
| C15 | C16 | N21 | H21 | 60.0° | 173.6° |
| C20 | C15 | C16 | C17 | 2.5° | 0.3° |
| C15 | C20 | C19 | H19 | 180.0° | 179.8° |
| C15 | C20 | C19 | C18 | 4.0° | 0.5° |
| C15 | C20 | C19 | H18 | 175.9° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.7° | 0.0° |
| C16 | C17 | C18 | CL2 | 178.7° | 180.0° |
| C17 | C16 | N21 | H20 | 2.0° | 173.6° |
| C17 | C16 | N21 | H21 | 118.0° | 6.4° |
| C20 | C19 | C18 | C17 | 2.9° | 0.2° |
| C20 | C19 | C18 | H18 | 180.0° | 179.8° |
| C20 | C19 | C18 | CL2 | 177.4° | 179.8° |
| C17 | C18 | C19 | CL2 | 179.6° | 180.0° |
| C17 | C18 | C19 | H18 | 177.1° | 180.0° |
| C19 | C18 | C17 | H17 | 178.3° | 180.0° |
| C18 | C19 | C20 | H19 | 175.9° | 179.8° |
| CL2 | C18 | C17 | H17 | 1.3° | 0.1° |
| CL2 | C18 | C19 | H18 | 2.6° | 0.0° |
| H1 | C1 | C2 | H2 | 136.1° | 65.0° |
| H1 | C1 | C2 | H3 | 106.5° | 175.0° |
| H1 | C1 | N1 | H15 | 0.0° | 0.2° |
| H2 | C2 | N3 | H14 | 29.0° | 120.0° |
| H3 | C2 | N3 | H14 | 146.5° | 120.0° |
| H4 | C7 | C8 | H6 | 40.7° | 60.0° |
| H4 | C7 | C8 | H7 | 79.2° | 60.0° |
| H5 | C7 | C8 | H6 | 159.0° | 179.9° |
| H5 | C7 | C8 | H7 | 39.1° | 60.0° |
| H6 | C8 | C9 | H8 | 168.6° | 60.0° |
| H6 | C8 | C9 | H9 | 50.2° | 180.0° |
| H7 | C8 | C9 | H8 | 48.8° | 60.1° |
| H7 | C8 | C9 | H9 | 69.6° | 60.0° |
| H8 | C9 | C10 | H10 | 63.1° | 60.0° |
| H8 | C9 | C10 | H11 | 175.0° | 60.0° |
| H9 | C9 | C10 | H10 | 55.3° | 179.9° |
| H9 | C9 | C10 | H11 | 66.6° | 60.0° |
| H10 | C10 | C11 | H12 | 69.4° | 180.0° |
| H10 | C10 | C11 | H13 | 50.8° | 60.0° |
| H11 | C10 | C11 | H12 | 168.6° | 60.0° |
| H11 | C10 | C11 | H13 | 71.2° | 60.0° |
| H18 | C19 | C20 | H19 | 4.1° | 0.1° |
