JIY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.45Å | Aromatic |
| C1 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | N4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | N6 | sing | 1.36Å | 1.40Å | Aromatic |
| C3 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| N4 | C8 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| N6 | C8 | doub | 1.31Å | 1.41Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.44Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.50Å | |
| C8 | S11 | sing | 1.76Å | 1.70Å | |
| C9 | N12 | sing | 1.40Å | 1.43Å | |
| C10 | C13 | sing | 1.54Å | 1.56Å | |
| S11 | C14 | sing | 1.81Å | 1.81Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | N17 | sing | 1.32Å | 1.37Å | Aromatic |
| C16 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C19 | sing | 1.51Å | 1.48Å | |
| N17 | C20 | doub | 1.32Å | 1.36Å | Aromatic |
| C18 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | O22 | sing | 1.36Å | 1.38Å | |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C23 | sing | 1.51Å | 1.48Å | |
| O22 | C24 | sing | 1.43Å | 1.44Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| N4 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| N12 | H7 | sing | 0.97Å | 1.00Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C24 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.7° | 119.9° |
| C2 | C1 | N4 | 109.5° | 106.2° |
| C1 | C2 | C5 | 122.7° | 119.6° |
| C1 | C2 | N6 | 106.0° | 107.1° |
| C3 | C1 | N4 | 129.8° | 133.9° |
| C1 | C3 | C7 | 116.4° | 120.0° |
| C1 | C3 | H1 | 121.8° | 120.0° |
| C1 | N4 | C8 | 105.5° | 107.2° |
| C1 | N4 | H2 | 127.3° | 126.4° |
| C5 | C2 | N6 | 131.3° | 133.3° |
| C2 | C5 | C9 | 114.8° | 120.1° |
| C2 | C5 | H3 | 122.6° | 119.9° |
| C2 | N6 | C8 | 106.3° | 109.7° |
| C3 | C7 | C9 | 122.9° | 120.9° |
| C3 | C7 | C10 | 128.2° | 130.6° |
| C7 | C3 | H1 | 121.8° | 120.0° |
| N4 | C8 | N6 | 112.7° | 109.9° |
| N4 | C8 | S11 | 126.4° | 125.1° |
| C8 | N4 | H2 | 127.2° | 126.4° |
| C5 | C9 | C7 | 122.5° | 119.5° |
| C5 | C9 | N12 | 127.1° | 129.0° |
| C9 | C5 | H3 | 122.6° | 119.9° |
| N6 | C8 | S11 | 120.9° | 125.1° |
| C9 | C7 | C10 | 108.9° | 108.5° |
| C7 | C9 | N12 | 110.4° | 111.5° |
| C7 | C10 | C13 | 101.2° | 104.6° |
| C7 | C10 | H5 | 111.5° | 110.4° |
| C7 | C10 | H6 | 111.5° | 110.4° |
| C8 | S11 | C14 | 106.5° | 100.0° |
| C9 | N12 | C13 | 105.4° | 110.1° |
| C9 | N12 | H7 | 110.5° | 124.9° |
| C10 | C13 | N12 | 106.6° | 105.3° |
| C13 | C10 | H5 | 111.5° | 110.4° |
| C13 | C10 | H6 | 111.5° | 110.4° |
| C10 | C13 | H8 | 110.2° | 110.3° |
| C10 | C13 | H9 | 110.2° | 110.2° |
| S11 | C14 | C15 | 110.4° | 109.5° |
| S11 | C14 | H10 | 109.3° | 109.4° |
| S11 | C14 | H11 | 109.2° | 109.5° |
| C13 | N12 | H7 | 110.5° | 125.0° |
| N12 | C13 | H8 | 110.2° | 110.3° |
| N12 | C13 | H9 | 110.2° | 110.3° |
| C14 | C15 | C16 | 120.5° | 119.6° |
| C14 | C15 | N17 | 118.3° | 119.6° |
| C15 | C14 | H10 | 109.3° | 109.5° |
| C15 | C14 | H11 | 109.3° | 109.5° |
| C16 | C15 | N17 | 121.2° | 120.8° |
| C15 | C16 | C18 | 117.5° | 119.1° |
| C15 | C16 | C19 | 121.5° | 120.4° |
| C15 | N17 | C20 | 119.5° | 121.9° |
| C18 | C16 | C19 | 121.0° | 120.5° |
| C16 | C18 | C21 | 122.2° | 118.4° |
| C16 | C18 | O22 | 120.5° | 120.8° |
| C16 | C19 | H12 | 109.5° | 109.5° |
| C16 | C19 | H13 | 109.5° | 109.4° |
| C16 | C19 | H14 | 109.4° | 109.5° |
| N17 | C20 | C21 | 123.5° | 120.9° |
| N17 | C20 | H15 | 118.2° | 119.6° |
| C21 | C18 | O22 | 117.3° | 120.8° |
| C18 | C21 | C20 | 116.0° | 119.0° |
| C18 | C21 | C23 | 121.3° | 120.5° |
| C18 | O22 | C24 | 115.9° | 117.0° |
| C20 | C21 | C23 | 122.7° | 120.5° |
| C21 | C20 | H15 | 118.3° | 119.6° |
| C21 | C23 | H16 | 109.5° | 109.5° |
| C21 | C23 | H17 | 109.5° | 109.5° |
| C21 | C23 | H18 | 109.5° | 109.4° |
| O22 | C24 | H19 | 109.5° | 109.5° |
| O22 | C24 | H20 | 109.5° | 109.4° |
| O22 | C24 | H21 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 110.5° |
| H8 | C13 | H9 | 109.4° | 110.3° |
| H10 | C14 | H11 | 109.4° | 109.4° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H12 | C19 | H14 | 109.4° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H16 | C23 | H18 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.5° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.5° |
| H19 | C24 | H21 | 109.5° | 109.5° |
| H20 | C24 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 179.8° | 179.6° |
| C1 | C2 | C5 | N6 | 179.7° | 180.0° |
| C2 | C1 | C3 | C7 | 0.5° | 0.0° |
| C2 | C1 | N4 | C8 | 0.6° | 0.0° |
| C1 | C2 | C5 | C9 | 0.3° | 0.0° |
| C1 | C2 | N6 | C8 | 0.3° | 0.4° |
| C2 | C1 | C3 | H1 | 179.5° | 179.9° |
| C2 | C1 | N4 | H2 | 179.5° | 180.0° |
| C1 | C2 | C5 | H3 | 179.7° | 180.0° |
| C3 | C1 | C2 | C5 | 0.2° | 0.0° |
| C3 | C1 | C2 | N6 | 179.6° | 180.0° |
| C1 | C3 | C7 | H1 | 180.0° | 179.9° |
| C3 | C1 | N4 | C8 | 179.6° | 179.7° |
| C1 | C3 | C7 | C9 | 0.4° | 0.0° |
| C1 | C3 | C7 | C10 | 178.5° | 180.0° |
| C3 | C1 | N4 | H2 | 0.4° | 0.3° |
| N4 | C1 | C2 | C5 | 179.7° | 179.8° |
| N4 | C1 | C2 | N6 | 0.5° | 0.2° |
| N4 | C1 | C3 | C7 | 179.3° | 179.6° |
| C1 | N4 | C8 | H2 | 180.0° | 180.0° |
| C1 | N4 | C8 | N6 | 0.4° | 0.2° |
| C1 | N4 | C8 | S11 | 179.7° | 180.0° |
| N4 | C1 | C3 | H1 | 0.7° | 0.3° |
| C2 | C5 | C9 | H3 | 180.0° | 180.0° |
| C5 | C2 | N6 | C8 | 180.0° | 179.6° |
| C2 | C5 | C9 | C7 | 0.4° | 0.0° |
| C2 | C5 | C9 | N12 | 179.5° | 180.0° |
| C2 | N6 | C8 | N4 | 0.1° | 0.3° |
| N6 | C2 | C5 | C9 | 180.0° | 180.0° |
| C2 | N6 | C8 | S11 | 179.4° | 179.8° |
| N6 | C2 | C5 | H3 | 0.0° | 0.0° |
| C3 | C7 | C9 | C5 | 0.0° | 0.0° |
| C3 | C7 | C9 | C10 | 179.2° | 179.9° |
| C3 | C7 | C9 | N12 | 179.9° | 180.0° |
| C3 | C7 | C10 | C13 | 163.8° | 180.0° |
| C3 | C7 | C10 | H5 | 77.5° | 61.2° |
| C3 | C7 | C10 | H6 | 45.2° | 61.3° |
| N4 | C8 | N6 | S11 | 179.3° | 179.8° |
| N4 | C8 | S11 | C14 | 153.2° | 180.0° |
| C5 | C9 | C7 | N12 | 179.9° | 180.0° |
| C5 | C9 | C7 | C10 | 179.2° | 180.0° |
| C5 | C9 | N12 | C13 | 162.3° | 180.0° |
| C5 | C9 | N12 | H7 | 42.9° | 0.0° |
| N6 | C8 | S11 | C14 | 27.6° | 0.2° |
| N6 | C8 | N4 | H2 | 179.6° | 179.8° |
| C9 | C7 | C10 | C13 | 15.3° | 0.0° |
| C7 | C9 | N12 | C13 | 17.6° | 0.0° |
| C9 | C7 | C3 | H1 | 179.6° | 180.0° |
| C7 | C9 | C5 | H3 | 179.6° | 180.0° |
| C9 | C7 | C10 | H5 | 103.4° | 118.7° |
| C9 | C7 | C10 | H6 | 133.9° | 118.8° |
| C7 | C9 | N12 | H7 | 137.0° | 180.0° |
| C10 | C7 | C9 | N12 | 0.7° | 0.0° |
| C7 | C10 | C13 | H5 | 118.7° | 118.8° |
| C7 | C10 | C13 | H6 | 118.6° | 118.7° |
| C7 | C10 | C13 | N12 | 25.8° | 0.0° |
| C10 | C7 | C3 | H1 | 1.5° | 0.1° |
| C7 | C10 | H5 | H6 | 123.9° | 122.4° |
| C7 | C10 | C13 | H8 | 145.4° | 119.0° |
| C7 | C10 | C13 | H9 | 93.7° | 118.9° |
| C8 | S11 | C14 | C15 | 174.2° | 180.0° |
| S11 | C8 | N4 | H2 | 0.3° | 0.0° |
| C8 | S11 | C14 | H10 | 65.7° | 60.0° |
| C8 | S11 | C14 | H11 | 54.0° | 60.0° |
| C9 | N12 | C13 | C10 | 27.1° | 0.0° |
| C9 | N12 | C13 | H7 | 119.4° | 180.0° |
| N12 | C9 | C5 | H3 | 0.5° | 0.0° |
| C9 | N12 | C13 | H8 | 146.7° | 119.0° |
| C9 | N12 | C13 | H9 | 92.4° | 118.9° |
| C10 | C13 | N12 | H8 | 119.6° | 119.0° |
| C10 | C13 | N12 | H9 | 119.6° | 118.9° |
| C13 | C10 | H5 | H6 | 123.9° | 122.4° |
| C10 | C13 | N12 | H7 | 146.5° | 180.0° |
| C10 | C13 | H8 | H9 | 121.4° | 122.1° |
| S11 | C14 | C15 | H10 | 120.2° | 120.0° |
| S11 | C14 | C15 | H11 | 120.1° | 120.1° |
| S11 | C14 | C15 | C16 | 79.9° | 90.0° |
| S11 | C14 | C15 | N17 | 101.0° | 90.3° |
| S11 | C14 | H10 | H11 | 119.6° | 120.0° |
| N12 | C13 | C10 | H5 | 92.9° | 118.8° |
| N12 | C13 | C10 | H6 | 144.5° | 118.7° |
| N12 | C13 | H8 | H9 | 121.3° | 122.0° |
| C14 | C15 | C16 | N17 | 179.1° | 179.7° |
| C14 | C15 | C16 | C18 | 179.2° | 180.0° |
| C14 | C15 | C16 | C19 | 0.5° | 0.0° |
| C14 | C15 | N17 | C20 | 179.6° | 180.0° |
| C15 | C14 | H10 | H11 | 119.6° | 120.0° |
| C15 | C16 | C18 | C19 | 179.7° | 179.9° |
| C16 | C15 | N17 | C20 | 1.2° | 0.3° |
| C15 | C16 | C18 | C21 | 0.8° | 0.0° |
| C15 | C16 | C18 | O22 | 179.6° | 180.0° |
| C16 | C15 | C14 | H10 | 40.3° | 30.0° |
| C16 | C15 | C14 | H11 | 160.0° | 150.0° |
| C15 | C16 | C19 | H12 | 89.8° | 90.1° |
| C15 | C16 | C19 | H13 | 150.1° | 150.0° |
| C15 | C16 | C19 | H14 | 30.2° | 30.0° |
| N17 | C15 | C16 | C18 | 0.1° | 0.3° |
| N17 | C15 | C16 | C19 | 179.6° | 179.8° |
| C15 | N17 | C20 | C21 | 1.7° | 0.1° |
| N17 | C15 | C14 | H10 | 138.8° | 149.7° |
| N17 | C15 | C14 | H11 | 19.1° | 29.8° |
| C15 | N17 | C20 | H15 | 178.3° | 180.0° |
| C16 | C18 | C21 | O22 | 178.9° | 180.0° |
| C16 | C18 | C21 | C20 | 0.4° | 0.3° |
| C16 | C18 | C21 | C23 | 179.9° | 179.9° |
| C16 | C18 | O22 | C24 | 88.5° | 89.9° |
| C18 | C16 | C19 | H12 | 89.9° | 90.0° |
| C18 | C16 | C19 | H13 | 30.2° | 29.9° |
| C18 | C16 | C19 | H14 | 150.2° | 149.9° |
| C19 | C16 | C18 | C21 | 179.5° | 180.0° |
| C19 | C16 | C18 | O22 | 0.7° | 0.1° |
| C16 | C19 | H12 | H13 | 120.0° | 119.9° |
| C16 | C19 | H12 | H14 | 120.0° | 120.1° |
| C16 | C19 | H13 | H14 | 120.0° | 120.0° |
| N17 | C20 | C21 | C18 | 0.8° | 0.3° |
| N17 | C20 | C21 | H15 | 180.0° | 179.9° |
| N17 | C20 | C21 | C23 | 178.9° | 180.0° |
| C18 | C21 | C20 | C23 | 179.7° | 179.7° |
| C21 | C18 | O22 | C24 | 92.6° | 90.0° |
| C18 | C21 | C20 | H15 | 179.2° | 179.8° |
| C18 | C21 | C23 | H16 | 89.8° | 90.0° |
| C18 | C21 | C23 | H17 | 150.2° | 150.0° |
| C18 | C21 | C23 | H18 | 30.2° | 30.0° |
| O22 | C18 | C21 | C20 | 179.3° | 179.7° |
| O22 | C18 | C21 | C23 | 1.0° | 0.0° |
| C18 | O22 | C24 | H19 | 180.0° | 59.9° |
| C18 | O22 | C24 | H20 | 60.0° | 60.0° |
| C18 | O22 | C24 | H21 | 60.0° | 180.0° |
| C20 | C21 | C23 | H16 | 89.8° | 89.7° |
| C20 | C21 | C23 | H17 | 30.2° | 30.3° |
| C20 | C21 | C23 | H18 | 150.2° | 150.3° |
| C23 | C21 | C20 | H15 | 1.1° | 0.1° |
| C21 | C23 | H16 | H17 | 120.0° | 120.0° |
| C21 | C23 | H16 | H18 | 120.0° | 120.0° |
| C21 | C23 | H17 | H18 | 120.0° | 120.0° |
| O22 | C24 | H19 | H20 | 120.0° | 119.9° |
| O22 | C24 | H19 | H21 | 120.0° | 120.1° |
| O22 | C24 | H20 | H21 | 120.0° | 120.0° |
| H5 | C10 | C13 | H8 | 26.7° | 0.2° |
| H5 | C10 | C13 | H9 | 147.6° | 122.3° |
| H6 | C10 | C13 | H8 | 96.0° | 122.3° |
| H6 | C10 | C13 | H9 | 24.9° | 0.2° |
| H7 | N12 | C13 | H8 | 93.9° | 61.0° |
| H7 | N12 | C13 | H9 | 26.9° | 61.1° |
| H12 | C19 | H13 | H14 | 120.0° | 120.0° |
| H16 | C23 | H17 | H18 | 120.0° | 120.0° |
| H19 | C24 | H20 | H21 | 120.0° | 120.0° |
