61Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C20 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | N23 | sing | 1.40Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.34Å | Aromatic |
| N23 | C22 | sing | 1.35Å | 1.28Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
| C21 | C2 | sing | 1.49Å | 1.47Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N4 | sing | 1.32Å | 1.28Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| N4 | C7 | doub | 1.33Å | 1.31Å | Aromatic |
| C18 | C15 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.47Å | 1.45Å | Aromatic |
| C7 | N8 | sing | 1.38Å | 1.35Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.31Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.47Å | |
| C10 | C9 | doub | 1.36Å | 1.33Å | Aromatic |
| N8 | C9 | sing | 1.36Å | 1.33Å | Aromatic |
| C11 | N12 | doub | 1.33Å | 1.30Å | Aromatic |
| N14 | C13 | doub | 1.32Å | 1.31Å | Aromatic |
| N12 | C13 | sing | 1.32Å | 1.29Å | Aromatic |
| C13 | N17 | sing | 1.38Å | 1.37Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| N23 | H9 | sing | 0.97Å | 1.00Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| N8 | H11 | sing | 0.97Å | 1.00Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å | |
| N17 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | N1 | N23 | 109.1° | 108.5° |
| N1 | C20 | C21 | 107.4° | 108.2° |
| N1 | C20 | H7 | 126.3° | 125.9° |
| N1 | N23 | C22 | 107.3° | 108.2° |
| N1 | N23 | H9 | 126.4° | 125.9° |
| C20 | C21 | C22 | 107.1° | 107.6° |
| C20 | C21 | C2 | 126.3° | 126.2° |
| C21 | C20 | H7 | 126.3° | 125.9° |
| N23 | C22 | C21 | 109.1° | 107.6° |
| N23 | C22 | H8 | 125.4° | 126.2° |
| C22 | N23 | H9 | 126.3° | 125.8° |
| C22 | C21 | C2 | 126.6° | 126.2° |
| C21 | C22 | H8 | 125.4° | 126.2° |
| C21 | C2 | C3 | 119.0° | 120.4° |
| C21 | C2 | C5 | 121.5° | 120.4° |
| C3 | C2 | C5 | 119.4° | 119.2° |
| C2 | C3 | N4 | 121.0° | 121.4° |
| C2 | C3 | H1 | 119.5° | 119.4° |
| C2 | C5 | C6 | 117.6° | 118.0° |
| C2 | C5 | H10 | 121.2° | 121.1° |
| C3 | N4 | C7 | 122.3° | 121.8° |
| N4 | C3 | H1 | 119.5° | 119.3° |
| C5 | C6 | C7 | 119.1° | 119.6° |
| C5 | C6 | C10 | 134.9° | 134.2° |
| C6 | C5 | H10 | 121.2° | 121.0° |
| N4 | C7 | C6 | 120.5° | 120.1° |
| N4 | C7 | N8 | 132.7° | 132.8° |
| C15 | C18 | C19 | 109.7° | 109.5° |
| C18 | C15 | C16 | 121.6° | 120.3° |
| C18 | C15 | N14 | 119.1° | 120.3° |
| C15 | C18 | H14 | 109.4° | 109.5° |
| C15 | C18 | H15 | 109.4° | 109.5° |
| C18 | C19 | H4 | 109.5° | 109.5° |
| C18 | C19 | H5 | 109.5° | 109.5° |
| C18 | C19 | H6 | 109.5° | 109.5° |
| C19 | C18 | H14 | 109.4° | 109.5° |
| C19 | C18 | H15 | 109.4° | 109.4° |
| C7 | C6 | C10 | 106.0° | 106.2° |
| C6 | C7 | N8 | 106.7° | 107.2° |
| C6 | C10 | C11 | 130.1° | 126.7° |
| C6 | C10 | C9 | 106.2° | 106.5° |
| C7 | N8 | C9 | 111.0° | 110.4° |
| C7 | N8 | H11 | 124.5° | 124.8° |
| C15 | C16 | C11 | 118.1° | 118.4° |
| C16 | C15 | N14 | 119.3° | 119.4° |
| C15 | C16 | H3 | 120.9° | 120.8° |
| C16 | C11 | C10 | 124.1° | 120.5° |
| C16 | C11 | N12 | 118.6° | 119.0° |
| C11 | C16 | H3 | 120.9° | 120.8° |
| C15 | N14 | C13 | 120.0° | 121.0° |
| C11 | C10 | C9 | 123.6° | 126.8° |
| C10 | C11 | N12 | 117.2° | 120.5° |
| C10 | C9 | N8 | 110.1° | 109.8° |
| C10 | C9 | H2 | 125.0° | 125.0° |
| N8 | C9 | H2 | 125.0° | 125.2° |
| C9 | N8 | H11 | 124.5° | 124.7° |
| C11 | N12 | C13 | 121.0° | 120.5° |
| N14 | C13 | N12 | 122.9° | 121.8° |
| N14 | C13 | N17 | 119.1° | 119.1° |
| N12 | C13 | N17 | 117.9° | 119.1° |
| C13 | N17 | H12 | 109.5° | 120.0° |
| C13 | N17 | H13 | 109.5° | 120.0° |
| H4 | C19 | H5 | 109.5° | 109.5° |
| H4 | C19 | H6 | 109.5° | 109.4° |
| H5 | C19 | H6 | 109.5° | 109.4° |
| H12 | N17 | H13 | 109.4° | 120.0° |
| H14 | C18 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C20 | C21 | H7 | 180.0° | 179.7° |
| C20 | N1 | N23 | C22 | 0.5° | 0.3° |
| N1 | C20 | C21 | C22 | 0.2° | 0.2° |
| N1 | C20 | C21 | C2 | 179.7° | 179.8° |
| C20 | N1 | N23 | H9 | 179.5° | 179.8° |
| N23 | N1 | C20 | C21 | 0.4° | 0.3° |
| N1 | N23 | C22 | H9 | 180.0° | 179.9° |
| N1 | N23 | C22 | C21 | 0.3° | 0.2° |
| N23 | N1 | C20 | H7 | 179.5° | 180.0° |
| N1 | N23 | C22 | H8 | 179.6° | 179.8° |
| C20 | C21 | C22 | N23 | 0.1° | 0.0° |
| C20 | C21 | C22 | C2 | 179.5° | 180.0° |
| C20 | C21 | C2 | C3 | 16.6° | 180.0° |
| C20 | C21 | C2 | C5 | 163.4° | 0.3° |
| C20 | C21 | C22 | H8 | 179.9° | 180.0° |
| N23 | C22 | C21 | H8 | 180.0° | 180.0° |
| N23 | C22 | C21 | C2 | 179.4° | 180.0° |
| C22 | C21 | C2 | C3 | 162.8° | 0.0° |
| C22 | C21 | C2 | C5 | 17.2° | 179.7° |
| C22 | C21 | C20 | H7 | 179.7° | 179.9° |
| C21 | C22 | N23 | H9 | 179.7° | 179.9° |
| C21 | C2 | C3 | C5 | 180.0° | 179.7° |
| C21 | C2 | C3 | N4 | 179.4° | 179.7° |
| C21 | C2 | C5 | C6 | 179.7° | 179.8° |
| C21 | C2 | C3 | H1 | 0.6° | 0.3° |
| C2 | C21 | C20 | H7 | 0.2° | 0.1° |
| C2 | C21 | C22 | H8 | 0.6° | 0.0° |
| C21 | C2 | C5 | H10 | 0.3° | 0.3° |
| C2 | C3 | N4 | H1 | 180.0° | 180.0° |
| C3 | C2 | C5 | C6 | 0.3° | 0.0° |
| C2 | C3 | N4 | C7 | 1.2° | 0.0° |
| C3 | C2 | C5 | H10 | 179.7° | 180.0° |
| C5 | C2 | C3 | N4 | 0.7° | 0.0° |
| C2 | C5 | C6 | H10 | 180.0° | 179.9° |
| C2 | C5 | C6 | C7 | 0.7° | 0.1° |
| C2 | C5 | C6 | C10 | 180.0° | 180.0° |
| C5 | C2 | C3 | H1 | 179.4° | 180.0° |
| C3 | N4 | C7 | C6 | 0.8° | 0.0° |
| C3 | N4 | C7 | N8 | 179.7° | 180.0° |
| C5 | C6 | C7 | N4 | 0.2° | 0.0° |
| C5 | C6 | C7 | C10 | 179.5° | 179.9° |
| C5 | C6 | C7 | N8 | 179.4° | 179.9° |
| C5 | C6 | C10 | C11 | 2.0° | 0.1° |
| C5 | C6 | C10 | C9 | 179.3° | 179.9° |
| N4 | C7 | C6 | N8 | 179.6° | 180.0° |
| N4 | C7 | C6 | C10 | 179.7° | 180.0° |
| N4 | C7 | N8 | C9 | 179.6° | 180.0° |
| C7 | N4 | C3 | H1 | 178.8° | 180.0° |
| N4 | C7 | N8 | H11 | 0.4° | 0.1° |
| C15 | C18 | C19 | H14 | 120.0° | 120.0° |
| C15 | C18 | C19 | H15 | 120.0° | 120.0° |
| C18 | C15 | C16 | N14 | 178.6° | 179.8° |
| C18 | C15 | C16 | C11 | 179.0° | 179.8° |
| C18 | C15 | N14 | C13 | 179.8° | 180.0° |
| C18 | C15 | C16 | H3 | 1.0° | 0.3° |
| C15 | C18 | C19 | H4 | 180.0° | 60.0° |
| C15 | C18 | C19 | H5 | 60.0° | 179.9° |
| C15 | C18 | C19 | H6 | 60.0° | 60.0° |
| C15 | C18 | H14 | H15 | 119.9° | 120.0° |
| C19 | C18 | C15 | C16 | 112.0° | 125.2° |
| C19 | C18 | C15 | N14 | 66.6° | 55.0° |
| C18 | C19 | H4 | H5 | 120.0° | 120.0° |
| C18 | C19 | H4 | H6 | 120.0° | 120.0° |
| C18 | C19 | H5 | H6 | 120.0° | 120.0° |
| C19 | C18 | H14 | H15 | 119.9° | 120.0° |
| C7 | C6 | C10 | C11 | 177.4° | 180.0° |
| C7 | C6 | C10 | C9 | 0.2° | 0.0° |
| C6 | C7 | N8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C5 | H10 | 179.3° | 180.0° |
| C6 | C7 | N8 | H11 | 180.0° | 180.0° |
| C10 | C6 | C7 | N8 | 0.1° | 0.0° |
| C6 | C10 | C11 | C16 | 6.6° | 179.7° |
| C6 | C10 | C11 | C9 | 176.9° | 180.0° |
| C6 | C10 | C9 | N8 | 0.2° | 0.0° |
| C6 | C10 | C11 | N12 | 176.6° | 0.1° |
| C6 | C10 | C9 | H2 | 179.9° | 179.9° |
| C10 | C6 | C5 | H10 | 0.0° | 0.1° |
| C7 | N8 | C9 | C10 | 0.1° | 0.0° |
| C7 | N8 | C9 | H11 | 180.0° | 180.0° |
| C7 | N8 | C9 | H2 | 179.9° | 179.9° |
| C15 | C16 | C11 | H3 | 180.0° | 180.0° |
| C15 | C16 | C11 | C10 | 177.5° | 180.0° |
| C15 | C16 | C11 | N12 | 0.8° | 0.2° |
| C16 | C15 | N14 | C13 | 1.1° | 0.2° |
| C16 | C15 | C18 | H14 | 128.0° | 114.8° |
| C16 | C15 | C18 | H15 | 8.0° | 5.3° |
| C11 | C16 | C15 | N14 | 0.4° | 0.0° |
| C16 | C11 | C10 | N12 | 176.8° | 179.8° |
| C16 | C11 | C10 | C9 | 170.3° | 0.2° |
| C16 | C11 | N12 | C13 | 1.3° | 0.2° |
| C15 | N14 | C13 | N12 | 0.6° | 0.2° |
| C15 | N14 | C13 | N17 | 179.8° | 179.7° |
| N14 | C15 | C16 | H3 | 179.6° | 180.0° |
| N14 | C15 | C18 | H14 | 53.4° | 65.0° |
| N14 | C15 | C18 | H15 | 173.4° | 175.0° |
| C11 | C10 | C9 | N8 | 177.7° | 180.0° |
| C10 | C11 | N12 | C13 | 178.3° | 180.0° |
| C11 | C10 | C9 | H2 | 2.4° | 0.1° |
| C10 | C11 | C16 | H3 | 2.5° | 0.0° |
| C10 | C9 | N8 | H2 | 180.0° | 179.9° |
| C9 | C10 | C11 | N12 | 6.6° | 180.0° |
| C10 | C9 | N8 | H11 | 179.9° | 180.0° |
| C11 | N12 | C13 | N14 | 0.6° | 0.0° |
| C11 | N12 | C13 | N17 | 178.6° | 180.0° |
| N12 | C11 | C16 | H3 | 179.2° | 179.8° |
| N14 | C13 | N12 | N17 | 179.2° | 179.9° |
| N14 | C13 | N17 | H12 | 0.0° | 180.0° |
| N14 | C13 | N17 | H13 | 120.0° | 0.1° |
| N12 | C13 | N17 | H12 | 179.2° | 0.0° |
| N12 | C13 | N17 | H13 | 59.3° | 180.0° |
| C13 | N17 | H12 | H13 | 120.0° | 180.0° |
| H2 | C9 | N8 | H11 | 0.1° | 0.1° |
| H4 | C19 | H5 | H6 | 120.0° | 120.0° |
| H4 | C19 | C18 | H14 | 59.9° | 60.0° |
| H4 | C19 | C18 | H15 | 60.0° | 180.0° |
| H5 | C19 | C18 | H14 | 179.9° | 60.0° |
| H5 | C19 | C18 | H15 | 60.0° | 60.0° |
| H6 | C19 | C18 | H14 | 60.1° | 180.0° |
| H6 | C19 | C18 | H15 | 180.0° | 60.0° |
| H8 | C22 | N23 | H9 | 0.3° | 0.1° |
