3Y1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C11 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | N12 | sing | 1.47Å | 1.46Å | |
| C6 | C4 | sing | 1.51Å | 1.53Å | |
| N12 | C13 | sing | 1.35Å | 1.37Å | |
| C4 | N3 | sing | 1.35Å | 1.34Å | |
| C4 | O5 | doub | 1.21Å | 1.22Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C2 | sing | 1.47Å | 1.46Å | |
| C13 | C15 | sing | 1.47Å | 1.52Å | |
| C13 | O14 | doub | 1.22Å | 1.23Å | |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.47Å | |
| C18 | BR2 | sing | 1.89Å | 1.89Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.37Å | Aromatic |
| C16 | N21 | sing | 1.39Å | 1.46Å | |
| C1 | N1 | trip | 1.14Å | 1.16Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N12 | H15 | sing | 0.97Å | 1.00Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| N21 | H18 | sing | 0.97Å | 1.00Å | |
| N21 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 110.3° | 109.5° |
| C9 | C10 | C11 | 109.9° | 109.5° |
| C10 | C9 | H5 | 109.3° | 109.5° |
| C10 | C9 | H6 | 109.3° | 109.4° |
| C9 | C10 | H7 | 109.4° | 109.5° |
| C9 | C10 | H8 | 109.4° | 109.5° |
| C9 | C8 | C7 | 111.6° | 109.5° |
| C9 | C8 | H3 | 108.9° | 109.5° |
| C9 | C8 | H4 | 108.9° | 109.5° |
| C8 | C9 | H5 | 109.3° | 109.5° |
| C8 | C9 | H6 | 109.3° | 109.5° |
| C10 | C11 | C6 | 112.4° | 109.5° |
| C11 | C10 | H7 | 109.4° | 109.5° |
| C11 | C10 | H8 | 109.4° | 109.5° |
| C10 | C11 | H9 | 108.7° | 109.5° |
| C10 | C11 | H10 | 108.7° | 109.5° |
| C8 | C7 | C6 | 109.7° | 109.5° |
| C7 | C8 | H3 | 108.9° | 109.5° |
| C7 | C8 | H4 | 108.9° | 109.4° |
| C8 | C7 | H13 | 109.4° | 109.5° |
| C8 | C7 | H14 | 109.4° | 109.5° |
| C11 | C6 | C7 | 107.9° | 109.5° |
| C11 | C6 | N12 | 110.0° | 109.4° |
| C11 | C6 | C4 | 105.7° | 109.5° |
| C6 | C11 | H9 | 108.8° | 109.5° |
| C6 | C11 | H10 | 108.8° | 109.5° |
| C7 | C6 | N12 | 106.8° | 109.4° |
| C7 | C6 | C4 | 114.6° | 109.5° |
| C6 | C7 | H13 | 109.4° | 109.5° |
| C6 | C7 | H14 | 109.4° | 109.5° |
| N12 | C6 | C4 | 111.8° | 109.5° |
| C6 | N12 | C13 | 124.5° | 120.0° |
| C6 | N12 | H15 | 117.7° | 120.0° |
| C6 | C4 | N3 | 120.0° | 119.9° |
| C6 | C4 | O5 | 118.7° | 120.0° |
| N12 | C13 | C15 | 114.7° | 120.0° |
| N12 | C13 | O14 | 120.6° | 120.0° |
| C13 | N12 | H15 | 117.8° | 120.0° |
| N3 | C4 | O5 | 121.2° | 120.1° |
| C4 | N3 | C2 | 122.6° | 119.9° |
| C4 | N3 | H12 | 118.7° | 120.0° |
| C19 | C20 | C15 | 120.8° | 119.9° |
| C20 | C19 | C18 | 118.5° | 120.3° |
| C19 | C20 | H11 | 119.6° | 120.1° |
| C20 | C19 | H17 | 120.8° | 119.8° |
| C20 | C15 | C13 | 119.4° | 120.2° |
| C20 | C15 | C16 | 119.3° | 119.6° |
| C15 | C20 | H11 | 119.6° | 120.0° |
| N3 | C2 | C1 | 114.9° | 109.4° |
| N3 | C2 | H1 | 108.1° | 109.5° |
| N3 | C2 | H2 | 108.1° | 109.5° |
| C2 | N3 | H12 | 118.7° | 120.0° |
| C15 | C13 | O14 | 122.0° | 120.1° |
| C13 | C15 | C16 | 120.6° | 120.2° |
| C19 | C18 | BR2 | 121.9° | 119.8° |
| C19 | C18 | C17 | 121.5° | 120.4° |
| C18 | C19 | H17 | 120.7° | 119.8° |
| C15 | C16 | C17 | 119.5° | 119.6° |
| C15 | C16 | N21 | 123.7° | 120.2° |
| C2 | C1 | N1 | 177.7° | 180.0° |
| C1 | C2 | H1 | 108.1° | 109.5° |
| C1 | C2 | H2 | 108.1° | 109.4° |
| BR2 | C18 | C17 | 116.6° | 119.8° |
| C18 | C17 | C16 | 120.3° | 120.1° |
| C18 | C17 | H16 | 119.9° | 120.0° |
| C17 | C16 | N21 | 116.8° | 120.2° |
| C16 | C17 | H16 | 119.9° | 120.0° |
| C16 | N21 | H18 | 109.5° | 120.0° |
| C16 | N21 | H19 | 109.5° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.6° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.4° | 109.5° |
| H13 | C7 | H14 | 109.4° | 109.4° |
| H18 | N21 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H5 | 120.1° | 120.0° |
| C10 | C9 | C8 | H6 | 120.1° | 119.9° |
| C9 | C10 | C11 | H7 | 120.1° | 120.0° |
| C9 | C10 | C11 | H8 | 120.1° | 120.0° |
| C10 | C9 | C8 | C7 | 57.7° | 60.0° |
| C9 | C10 | C11 | C6 | 57.2° | 60.0° |
| C10 | C9 | C8 | H3 | 62.6° | 60.0° |
| C10 | C9 | C8 | H4 | 178.0° | 180.0° |
| C10 | C9 | H5 | H6 | 119.6° | 120.0° |
| C9 | C10 | H7 | H8 | 119.8° | 120.0° |
| C9 | C10 | C11 | H9 | 63.2° | 180.0° |
| C9 | C10 | C11 | H10 | 177.7° | 60.0° |
| C8 | C9 | C10 | C11 | 54.8° | 60.0° |
| C9 | C8 | C7 | H3 | 120.3° | 120.0° |
| C9 | C8 | C7 | H4 | 120.3° | 120.0° |
| C9 | C8 | C7 | C6 | 60.0° | 60.0° |
| C9 | C8 | H3 | H4 | 119.0° | 120.0° |
| C8 | C9 | H5 | H6 | 119.7° | 120.1° |
| C8 | C9 | C10 | H7 | 174.9° | 180.0° |
| C8 | C9 | C10 | H8 | 65.3° | 60.0° |
| C9 | C8 | C7 | H13 | 179.9° | 60.0° |
| C9 | C8 | C7 | H14 | 60.0° | 179.9° |
| C10 | C11 | C6 | H9 | 120.4° | 120.0° |
| C10 | C11 | C6 | H10 | 120.4° | 120.0° |
| C10 | C11 | C6 | C7 | 58.7° | 60.0° |
| C10 | C11 | C6 | N12 | 57.5° | 60.0° |
| C10 | C11 | C6 | C4 | 178.3° | 180.0° |
| C11 | C10 | C9 | H5 | 174.9° | 60.0° |
| C11 | C10 | C9 | H6 | 65.4° | 180.0° |
| C11 | C10 | H7 | H8 | 119.8° | 120.0° |
| C10 | C11 | H9 | H10 | 118.6° | 120.0° |
| C8 | C7 | C6 | C11 | 59.0° | 60.0° |
| C8 | C7 | C6 | H13 | 120.1° | 120.0° |
| C8 | C7 | C6 | H14 | 120.0° | 120.1° |
| C8 | C7 | C6 | N12 | 59.2° | 60.0° |
| C8 | C7 | C6 | C4 | 176.4° | 180.0° |
| C7 | C8 | H3 | H4 | 119.0° | 119.9° |
| C7 | C8 | C9 | H5 | 177.8° | 59.9° |
| C7 | C8 | C9 | H6 | 62.4° | 179.9° |
| C8 | C7 | H13 | H14 | 119.9° | 120.0° |
| C11 | C6 | C7 | N12 | 118.2° | 120.0° |
| C11 | C6 | C7 | C4 | 117.4° | 120.0° |
| C11 | C6 | N12 | C4 | 117.1° | 120.0° |
| C11 | C6 | N12 | C13 | 169.2° | 176.9° |
| C11 | C6 | C4 | N3 | 102.0° | 84.1° |
| C11 | C6 | C4 | O5 | 75.8° | 95.9° |
| C6 | C11 | C10 | H7 | 177.3° | 180.0° |
| C6 | C11 | C10 | H8 | 62.9° | 60.0° |
| C6 | C11 | H9 | H10 | 118.7° | 120.0° |
| C11 | C6 | C7 | H13 | 179.1° | 60.0° |
| C11 | C6 | C7 | H14 | 61.0° | 180.0° |
| C11 | C6 | N12 | H15 | 10.8° | 3.2° |
| C7 | C6 | N12 | C4 | 126.1° | 120.0° |
| C7 | C6 | N12 | C13 | 74.0° | 63.1° |
| C7 | C6 | C4 | N3 | 16.6° | 155.9° |
| C7 | C6 | C4 | O5 | 165.6° | 24.2° |
| C6 | C7 | C8 | H3 | 60.3° | 60.0° |
| C6 | C7 | C8 | H4 | 179.7° | 180.0° |
| C7 | C6 | C11 | H9 | 61.7° | 180.0° |
| C7 | C6 | C11 | H10 | 179.1° | 60.0° |
| C6 | C7 | H13 | H14 | 119.9° | 120.0° |
| C7 | C6 | N12 | H15 | 106.0° | 116.8° |
| C6 | N12 | C13 | H15 | 180.0° | 180.0° |
| N12 | C6 | C4 | N3 | 138.3° | 35.9° |
| N12 | C6 | C4 | O5 | 43.9° | 144.2° |
| C6 | N12 | C13 | C15 | 155.6° | 174.9° |
| C6 | N12 | C13 | O14 | 6.0° | 5.1° |
| N12 | C6 | C11 | H9 | 177.9° | 60.0° |
| N12 | C6 | C11 | H10 | 63.0° | 180.0° |
| N12 | C6 | C7 | H13 | 60.8° | 180.0° |
| N12 | C6 | C7 | H14 | 179.3° | 60.0° |
| C4 | C6 | N12 | C13 | 52.1° | 56.9° |
| C6 | C4 | N3 | O5 | 177.7° | 179.9° |
| C6 | C4 | N3 | C2 | 174.6° | 175.2° |
| C4 | C6 | C11 | H9 | 61.2° | 60.0° |
| C4 | C6 | C11 | H10 | 57.9° | 60.0° |
| C6 | C4 | N3 | H12 | 5.4° | 4.8° |
| C4 | C6 | C7 | H13 | 63.6° | 60.0° |
| C4 | C6 | C7 | H14 | 56.3° | 59.9° |
| C4 | C6 | N12 | H15 | 127.9° | 123.2° |
| N12 | C13 | C15 | C20 | 22.8° | 5.6° |
| N12 | C13 | C15 | O14 | 161.3° | 180.0° |
| N12 | C13 | C15 | C16 | 148.0° | 174.6° |
| C4 | N3 | C2 | H12 | 180.0° | 180.0° |
| C4 | N3 | C2 | C1 | 74.6° | 180.0° |
| C4 | N3 | C2 | H1 | 164.6° | 60.0° |
| C4 | N3 | C2 | H2 | 46.2° | 60.0° |
| O5 | C4 | N3 | C2 | 3.2° | 4.9° |
| O5 | C4 | N3 | H12 | 176.8° | 175.1° |
| C19 | C20 | C15 | H11 | 180.0° | 180.0° |
| C19 | C20 | C15 | C13 | 173.0° | 180.0° |
| C20 | C19 | C18 | H17 | 180.0° | 180.0° |
| C19 | C20 | C15 | C16 | 2.1° | 0.3° |
| C20 | C19 | C18 | BR2 | 177.6° | 180.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.3° |
| C20 | C15 | C13 | C16 | 170.7° | 179.7° |
| C20 | C15 | C13 | O14 | 176.0° | 174.3° |
| C15 | C20 | C19 | C18 | 1.2° | 0.0° |
| C20 | C15 | C16 | C17 | 1.3° | 0.3° |
| C20 | C15 | C16 | N21 | 179.0° | 179.7° |
| C15 | C20 | C19 | H17 | 178.8° | 180.0° |
| N3 | C2 | C1 | H1 | 120.8° | 120.0° |
| N3 | C2 | C1 | H2 | 120.8° | 120.0° |
| N3 | C2 | C1 | N1 | 107.3° | 98.3° |
| N3 | C2 | H1 | H2 | 117.6° | 120.0° |
| C13 | C15 | C16 | C17 | 172.0° | 180.0° |
| C13 | C15 | C16 | N21 | 8.2° | 0.0° |
| C13 | C15 | C20 | H11 | 7.1° | 0.0° |
| C15 | C13 | N12 | H15 | 24.5° | 5.1° |
| O14 | C13 | C15 | C16 | 13.3° | 5.4° |
| O14 | C13 | N12 | H15 | 174.0° | 174.9° |
| C19 | C18 | BR2 | C17 | 177.4° | 179.7° |
| C19 | C18 | C17 | C16 | 1.2° | 0.3° |
| C18 | C19 | C20 | H11 | 178.8° | 180.0° |
| C19 | C18 | C17 | H16 | 178.8° | 179.7° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | N21 | 179.8° | 180.0° |
| C16 | C15 | C20 | H11 | 177.9° | 179.7° |
| C15 | C16 | C17 | H16 | 179.7° | 180.0° |
| C15 | C16 | N21 | H18 | 180.0° | 6.1° |
| C15 | C16 | N21 | H19 | 60.0° | 173.8° |
| C1 | C2 | H1 | H2 | 117.5° | 120.0° |
| C1 | C2 | N3 | H12 | 105.4° | 0.0° |
| BR2 | C18 | C17 | C16 | 178.6° | 180.0° |
| BR2 | C18 | C17 | H16 | 1.4° | 0.0° |
| BR2 | C18 | C19 | H17 | 2.3° | 0.0° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C18 | C17 | C16 | N21 | 179.5° | 179.9° |
| C17 | C18 | C19 | H17 | 179.6° | 179.7° |
| C17 | C16 | N21 | H18 | 0.2° | 174.0° |
| C17 | C16 | N21 | H19 | 119.8° | 6.1° |
| N21 | C16 | C17 | H16 | 0.5° | 0.1° |
| C16 | N21 | H18 | H19 | 120.0° | 179.9° |
| N1 | C1 | C2 | H1 | 131.9° | 21.7° |
| N1 | C1 | C2 | H2 | 13.5° | 141.7° |
| H1 | C2 | N3 | H12 | 15.4° | 120.0° |
| H2 | C2 | N3 | H12 | 133.8° | 120.0° |
| H3 | C8 | C9 | H5 | 57.5° | 179.9° |
| H3 | C8 | C9 | H6 | 177.2° | 59.9° |
| H3 | C8 | C7 | H13 | 59.7° | 180.0° |
| H3 | C8 | C7 | H14 | 179.7° | 60.0° |
| H4 | C8 | C9 | H5 | 61.9° | 60.0° |
| H4 | C8 | C9 | H6 | 57.9° | 60.1° |
| H4 | C8 | C7 | H13 | 59.6° | 60.0° |
| H4 | C8 | C7 | H14 | 60.3° | 59.9° |
| H5 | C9 | C10 | H7 | 65.0° | 60.0° |
| H5 | C9 | C10 | H8 | 54.8° | 180.0° |
| H6 | C9 | C10 | H7 | 54.7° | 60.0° |
| H6 | C9 | C10 | H8 | 174.5° | 60.0° |
| H7 | C10 | C11 | H9 | 56.9° | 60.0° |
| H7 | C10 | C11 | H10 | 62.2° | 60.0° |
| H8 | C10 | C11 | H9 | 176.7° | 60.0° |
| H8 | C10 | C11 | H10 | 57.6° | 180.0° |
| H11 | C20 | C19 | H17 | 1.2° | 0.0° |
