JMK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| N6 | C5 | sing | 1.38Å | 1.35Å | Aromatic |
| N6 | C7 | sing | 1.37Å | 1.31Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C3 | doub | 1.34Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.47Å | 1.51Å | Aromatic |
| C4 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.37Å | 1.41Å | Aromatic |
| C20 | C16 | sing | 1.53Å | 1.55Å | |
| C20 | N2 | sing | 1.47Å | 1.48Å | |
| C1 | N2 | sing | 1.47Å | 1.49Å | |
| C16 | N13 | sing | 1.47Å | 1.48Å | |
| N2 | C21 | sing | 1.47Å | 1.49Å | |
| C21 | C17 | sing | 1.53Å | 1.55Å | |
| N14 | C18 | sing | 1.35Å | 1.34Å | Aromatic |
| N14 | C12 | doub | 1.29Å | 1.29Å | Aromatic |
| C22 | C18 | doub | 1.41Å | 1.40Å | Aromatic |
| C22 | C24 | sing | 1.37Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | N13 | sing | 1.38Å | 1.32Å | |
| C12 | S15 | sing | 1.76Å | 1.78Å | Aromatic |
| N13 | C17 | sing | 1.47Å | 1.48Å | |
| C24 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | S15 | sing | 1.76Å | 1.74Å | Aromatic |
| C19 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C8 | C9 | 117.2° | 119.8° |
| C8 | C5 | N6 | 129.2° | 133.5° |
| C8 | C5 | C4 | 121.1° | 119.4° |
| C5 | C8 | H19 | 121.4° | 120.1° |
| C8 | C9 | C10 | 121.7° | 120.6° |
| C9 | C8 | H19 | 121.4° | 120.1° |
| C8 | C9 | H20 | 119.2° | 119.7° |
| C5 | N6 | C7 | 111.3° | 109.9° |
| N6 | C5 | C4 | 109.7° | 107.1° |
| C5 | N6 | H17 | 124.3° | 125.0° |
| N6 | C7 | C3 | 109.7° | 110.0° |
| C7 | N6 | H17 | 124.4° | 125.1° |
| N6 | C7 | H18 | 125.2° | 125.0° |
| C5 | C4 | C3 | 102.3° | 106.0° |
| C5 | C4 | C11 | 122.7° | 119.9° |
| C9 | C10 | C11 | 120.7° | 120.6° |
| C10 | C9 | H20 | 119.2° | 119.7° |
| C9 | C10 | H21 | 119.7° | 119.7° |
| C7 | C3 | C4 | 106.9° | 107.0° |
| C7 | C3 | C1 | 128.5° | 126.5° |
| C3 | C7 | H18 | 125.1° | 125.0° |
| C3 | C4 | C11 | 135.0° | 134.1° |
| C4 | C3 | C1 | 124.6° | 126.5° |
| C4 | C11 | C10 | 116.7° | 119.8° |
| C4 | C11 | H3 | 121.6° | 120.1° |
| C3 | C1 | N2 | 112.3° | 109.5° |
| C3 | C1 | H1 | 108.8° | 109.5° |
| C3 | C1 | H2 | 108.8° | 109.5° |
| C10 | C11 | H3 | 121.6° | 120.2° |
| C11 | C10 | H21 | 119.7° | 119.7° |
| C16 | C20 | N2 | 111.4° | 109.3° |
| C20 | C16 | N13 | 112.7° | 109.4° |
| C20 | C16 | H4 | 108.7° | 109.5° |
| C20 | C16 | H5 | 108.7° | 109.6° |
| C16 | C20 | H8 | 109.0° | 109.5° |
| C16 | C20 | H9 | 109.0° | 109.5° |
| C20 | N2 | C1 | 114.5° | 111.0° |
| C20 | N2 | C21 | 112.1° | 110.9° |
| N2 | C20 | H8 | 109.0° | 109.4° |
| N2 | C20 | H9 | 109.0° | 109.5° |
| C1 | N2 | C21 | 113.7° | 111.0° |
| N2 | C1 | H1 | 108.7° | 109.4° |
| N2 | C1 | H2 | 108.7° | 109.4° |
| C16 | N13 | C12 | 121.4° | 111.0° |
| C16 | N13 | C17 | 118.7° | 110.9° |
| N13 | C16 | H4 | 108.7° | 109.5° |
| N13 | C16 | H5 | 108.7° | 109.5° |
| N2 | C21 | C17 | 110.3° | 109.3° |
| N2 | C21 | H10 | 109.3° | 109.5° |
| N2 | C21 | H11 | 109.3° | 109.5° |
| C21 | C17 | N13 | 112.9° | 109.4° |
| C21 | C17 | H6 | 108.6° | 109.5° |
| C21 | C17 | H7 | 108.6° | 109.4° |
| C17 | C21 | H10 | 109.3° | 109.5° |
| C17 | C21 | H11 | 109.3° | 109.5° |
| C18 | N14 | C12 | 116.3° | 117.8° |
| N14 | C18 | C22 | 128.3° | 128.7° |
| N14 | C18 | C19 | 110.1° | 112.9° |
| N14 | C12 | N13 | 124.5° | 124.8° |
| N14 | C12 | S15 | 113.7° | 110.3° |
| C18 | C22 | C24 | 117.0° | 120.4° |
| C22 | C18 | C19 | 121.5° | 118.4° |
| C18 | C22 | H12 | 121.5° | 119.8° |
| C22 | C24 | C25 | 121.0° | 120.6° |
| C24 | C22 | H12 | 121.5° | 119.8° |
| C22 | C24 | H14 | 119.5° | 119.7° |
| C18 | C19 | S15 | 114.0° | 108.4° |
| C18 | C19 | C23 | 122.3° | 120.4° |
| N13 | C12 | S15 | 121.1° | 124.9° |
| C12 | N13 | C17 | 119.7° | 111.0° |
| C12 | S15 | C19 | 85.7° | 90.5° |
| N13 | C17 | H6 | 108.6° | 109.5° |
| N13 | C17 | H7 | 108.6° | 109.5° |
| C24 | C25 | C23 | 121.5° | 120.0° |
| C25 | C24 | H14 | 119.5° | 119.7° |
| C24 | C25 | H15 | 119.3° | 120.0° |
| S15 | C19 | C23 | 123.7° | 131.2° |
| C19 | C23 | C25 | 116.6° | 120.2° |
| C19 | C23 | H13 | 121.7° | 119.9° |
| C25 | C23 | H13 | 121.7° | 119.9° |
| C23 | C25 | H15 | 119.2° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.6° |
| H4 | C16 | H5 | 109.5° | 109.4° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.4° | 109.6° |
| H10 | C21 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C8 | C9 | H19 | 180.0° | 179.9° |
| C8 | C5 | N6 | C4 | 178.8° | 179.9° |
| C8 | C5 | N6 | C7 | 179.8° | 179.8° |
| C5 | C8 | C9 | C10 | 1.4° | 0.0° |
| C8 | C5 | C4 | C3 | 179.6° | 180.0° |
| C8 | C5 | C4 | C11 | 0.5° | 0.0° |
| C8 | C5 | N6 | H17 | 0.2° | 0.0° |
| C5 | C8 | C9 | H20 | 178.6° | 179.9° |
| C9 | C8 | C5 | N6 | 179.2° | 180.0° |
| C9 | C8 | C5 | C4 | 0.4° | 0.0° |
| C8 | C9 | C10 | H20 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 1.4° | 0.0° |
| C8 | C9 | C10 | H21 | 178.6° | 180.0° |
| C5 | N6 | C7 | H17 | 180.0° | 179.7° |
| C5 | N6 | C7 | C3 | 0.7° | 0.5° |
| N6 | C5 | C4 | C3 | 0.7° | 0.0° |
| N6 | C5 | C4 | C11 | 178.5° | 180.0° |
| C5 | N6 | C7 | H18 | 179.3° | 180.0° |
| N6 | C5 | C8 | H19 | 0.8° | 0.1° |
| C7 | N6 | C5 | C4 | 0.9° | 0.3° |
| N6 | C7 | C3 | H18 | 180.0° | 179.5° |
| N6 | C7 | C3 | C4 | 0.3° | 0.4° |
| N6 | C7 | C3 | C1 | 179.6° | 179.8° |
| C5 | C4 | C3 | C7 | 0.2° | 0.3° |
| C5 | C4 | C3 | C11 | 179.0° | 180.0° |
| C5 | C4 | C3 | C1 | 179.1° | 180.0° |
| C5 | C4 | C11 | C10 | 0.5° | 0.0° |
| C5 | C4 | C11 | H3 | 179.5° | 180.0° |
| C4 | C5 | N6 | H17 | 179.1° | 180.0° |
| C4 | C5 | C8 | H19 | 179.5° | 180.0° |
| C9 | C10 | C11 | C4 | 0.4° | 0.0° |
| C9 | C10 | C11 | H21 | 180.0° | 180.0° |
| C9 | C10 | C11 | H3 | 179.6° | 179.9° |
| C10 | C9 | C8 | H19 | 178.6° | 180.0° |
| C7 | C3 | C4 | C1 | 179.4° | 179.7° |
| C7 | C3 | C4 | C11 | 178.7° | 179.8° |
| C7 | C3 | C1 | N2 | 85.0° | 100.3° |
| C7 | C3 | C1 | H1 | 35.5° | 19.6° |
| C7 | C3 | C1 | H2 | 154.6° | 139.7° |
| C3 | C7 | N6 | H17 | 179.3° | 179.8° |
| C3 | C4 | C11 | C10 | 179.3° | 180.0° |
| C4 | C3 | C1 | N2 | 95.8° | 80.0° |
| C4 | C3 | C1 | H1 | 143.8° | 160.1° |
| C4 | C3 | C1 | H2 | 24.6° | 39.9° |
| C3 | C4 | C11 | H3 | 0.7° | 0.0° |
| C4 | C3 | C7 | H18 | 179.7° | 179.9° |
| C11 | C4 | C3 | C1 | 1.9° | 0.0° |
| C4 | C11 | C10 | H3 | 180.0° | 180.0° |
| C4 | C11 | C10 | H21 | 179.6° | 180.0° |
| C3 | C1 | N2 | C20 | 70.8° | 170.0° |
| C3 | C1 | N2 | H1 | 120.4° | 120.0° |
| C3 | C1 | N2 | H2 | 120.4° | 120.0° |
| C3 | C1 | N2 | C21 | 59.8° | 66.2° |
| C3 | C1 | H1 | H2 | 118.7° | 120.1° |
| C1 | C3 | C7 | H18 | 0.4° | 0.3° |
| C11 | C10 | C9 | H20 | 178.6° | 180.0° |
| C16 | C20 | N2 | H8 | 120.3° | 119.9° |
| C16 | C20 | N2 | H9 | 120.3° | 120.0° |
| C16 | C20 | N2 | C1 | 170.3° | 176.8° |
| C20 | C16 | N13 | H4 | 120.5° | 119.9° |
| C20 | C16 | N13 | H5 | 120.5° | 120.1° |
| C16 | C20 | N2 | C21 | 58.3° | 59.4° |
| C20 | C16 | N13 | C12 | 145.8° | 176.8° |
| C20 | C16 | N13 | C17 | 39.9° | 59.4° |
| C20 | C16 | H4 | H5 | 118.5° | 120.1° |
| C16 | C20 | H8 | H9 | 119.1° | 120.1° |
| C20 | N2 | C1 | C21 | 130.6° | 123.8° |
| N2 | C20 | C16 | N13 | 46.8° | 58.5° |
| C20 | N2 | C21 | C17 | 59.2° | 59.3° |
| C20 | N2 | C1 | H1 | 49.6° | 70.0° |
| C20 | N2 | C1 | H2 | 168.7° | 50.1° |
| N2 | C20 | C16 | H4 | 167.3° | 178.4° |
| N2 | C20 | C16 | H5 | 73.7° | 61.6° |
| N2 | C20 | H8 | H9 | 119.1° | 120.1° |
| C20 | N2 | C21 | H10 | 179.4° | 60.6° |
| C20 | N2 | C21 | H11 | 60.9° | 179.3° |
| C1 | N2 | C21 | C17 | 169.0° | 176.8° |
| N2 | C1 | H1 | H2 | 118.7° | 120.0° |
| C1 | N2 | C20 | H8 | 50.0° | 56.9° |
| C1 | N2 | C20 | H9 | 69.4° | 63.2° |
| C1 | N2 | C21 | H10 | 48.8° | 63.2° |
| C1 | N2 | C21 | H11 | 70.9° | 56.8° |
| C16 | N13 | C17 | C21 | 41.3° | 59.3° |
| C16 | N13 | C12 | N14 | 12.3° | 0.3° |
| C16 | N13 | C12 | C17 | 174.3° | 123.8° |
| C16 | N13 | C12 | S15 | 178.4° | 180.0° |
| N13 | C16 | H4 | H5 | 118.5° | 120.0° |
| C16 | N13 | C17 | H6 | 79.2° | 60.7° |
| C16 | N13 | C17 | H7 | 161.8° | 179.3° |
| N13 | C16 | C20 | H8 | 167.1° | 178.3° |
| N13 | C16 | C20 | H9 | 73.5° | 61.5° |
| N2 | C21 | C17 | H10 | 120.1° | 119.9° |
| N2 | C21 | C17 | H11 | 120.2° | 120.0° |
| N2 | C21 | C17 | N13 | 49.1° | 58.4° |
| C21 | N2 | C1 | H1 | 179.8° | 53.8° |
| C21 | N2 | C1 | H2 | 60.7° | 173.9° |
| N2 | C21 | C17 | H6 | 71.4° | 61.6° |
| N2 | C21 | C17 | H7 | 169.6° | 178.4° |
| C21 | N2 | C20 | H8 | 178.6° | 179.3° |
| C21 | N2 | C20 | H9 | 62.0° | 60.6° |
| N2 | C21 | H10 | H11 | 119.6° | 120.1° |
| C21 | C17 | N13 | C12 | 144.2° | 176.8° |
| C21 | C17 | N13 | H6 | 120.5° | 120.0° |
| C21 | C17 | N13 | H7 | 120.5° | 119.9° |
| C21 | C17 | H6 | H7 | 118.4° | 120.0° |
| C17 | C21 | H10 | H11 | 119.6° | 120.1° |
| N14 | C18 | C22 | C19 | 176.5° | 179.8° |
| N14 | C18 | C22 | C24 | 179.1° | 179.8° |
| C18 | N14 | C12 | N13 | 175.5° | 180.0° |
| C18 | N14 | C12 | S15 | 5.5° | 0.3° |
| N14 | C18 | C19 | S15 | 0.0° | 0.2° |
| N14 | C18 | C19 | C23 | 179.4° | 179.9° |
| N14 | C18 | C22 | H12 | 1.0° | 0.1° |
| C12 | N14 | C18 | C22 | 179.6° | 179.7° |
| C12 | N14 | C18 | C19 | 3.5° | 0.1° |
| N14 | C12 | N13 | S15 | 169.3° | 179.7° |
| N14 | C12 | N13 | C17 | 162.0° | 123.5° |
| N14 | C12 | S15 | C19 | 4.3° | 0.3° |
| C18 | C22 | C24 | H12 | 180.0° | 180.0° |
| C18 | C22 | C24 | C25 | 1.0° | 0.0° |
| C22 | C18 | C19 | S15 | 177.1° | 180.0° |
| C22 | C18 | C19 | C23 | 2.3° | 0.1° |
| C18 | C22 | C24 | H14 | 179.0° | 180.0° |
| C24 | C22 | C18 | C19 | 2.5° | 0.1° |
| C22 | C24 | C25 | H14 | 180.0° | 180.0° |
| C22 | C24 | C25 | C23 | 0.8° | 0.0° |
| C22 | C24 | C25 | H15 | 179.2° | 180.0° |
| C18 | C19 | S15 | C12 | 2.3° | 0.3° |
| C18 | C19 | S15 | C23 | 179.3° | 179.9° |
| C18 | C19 | C23 | C25 | 0.4° | 0.1° |
| C19 | C18 | C22 | H12 | 177.5° | 179.9° |
| C18 | C19 | C23 | H13 | 179.6° | 179.9° |
| N13 | C12 | S15 | C19 | 174.7° | 180.0° |
| C12 | N13 | C16 | H4 | 25.3° | 56.8° |
| C12 | N13 | C16 | H5 | 93.7° | 63.1° |
| C12 | N13 | C17 | H6 | 95.3° | 63.2° |
| C12 | N13 | C17 | H7 | 23.7° | 56.8° |
| S15 | C12 | N13 | C17 | 7.3° | 56.2° |
| C12 | S15 | C19 | C23 | 178.4° | 179.8° |
| C17 | N13 | C16 | H4 | 160.3° | 179.3° |
| C17 | N13 | C16 | H5 | 80.6° | 60.7° |
| N13 | C17 | H6 | H7 | 118.5° | 120.1° |
| N13 | C17 | C21 | H10 | 169.2° | 61.5° |
| N13 | C17 | C21 | H11 | 71.1° | 178.4° |
| C24 | C25 | C23 | C19 | 1.1° | 0.0° |
| C24 | C25 | C23 | H15 | 180.0° | 180.0° |
| C25 | C24 | C22 | H12 | 179.0° | 180.0° |
| C24 | C25 | C23 | H13 | 178.9° | 180.0° |
| S15 | C19 | C23 | C25 | 178.9° | 180.0° |
| S15 | C19 | C23 | H13 | 1.1° | 0.0° |
| C19 | C23 | C25 | H13 | 180.0° | 180.0° |
| C19 | C23 | C25 | H15 | 178.9° | 180.0° |
| C23 | C25 | C24 | H14 | 179.2° | 179.9° |
| H3 | C11 | C10 | H21 | 0.4° | 0.0° |
| H4 | C16 | C20 | H8 | 72.4° | 61.7° |
| H4 | C16 | C20 | H9 | 47.0° | 58.4° |
| H5 | C16 | C20 | H8 | 46.6° | 58.3° |
| H5 | C16 | C20 | H9 | 166.0° | 178.4° |
| H6 | C17 | C21 | H10 | 48.7° | 178.5° |
| H6 | C17 | C21 | H11 | 168.4° | 58.3° |
| H7 | C17 | C21 | H10 | 70.3° | 58.4° |
| H7 | C17 | C21 | H11 | 49.4° | 61.7° |
| H12 | C22 | C24 | H14 | 1.0° | 0.0° |
| H13 | C23 | C25 | H15 | 1.1° | 0.0° |
| H14 | C24 | C25 | H15 | 0.8° | 0.0° |
| H17 | N6 | C7 | H18 | 0.7° | 0.3° |
| H19 | C8 | C9 | H20 | 1.4° | 0.0° |
| H20 | C9 | C10 | H21 | 1.4° | 0.0° |
