JMT
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 | 1.32Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C3 | doub | 1.34Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.46Å | 1.50Å | Aromatic |
| C4 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | O26 | sing | 1.36Å | 1.40Å | |
| C3 | C1 | sing | 1.51Å | 1.51Å | |
| C21 | C17 | sing | 1.53Å | 1.55Å | |
| C21 | N2 | sing | 1.47Å | 1.49Å | |
| C1 | N2 | sing | 1.47Å | 1.49Å | |
| C22 | C24 | doub | 1.37Å | 1.41Å | Aromatic |
| C22 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C17 | N13 | sing | 1.47Å | 1.47Å | |
| N2 | C20 | sing | 1.47Å | 1.49Å | |
| N14 | C18 | sing | 1.35Å | 1.35Å | Aromatic |
| N14 | C12 | doub | 1.29Å | 1.30Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C16 | sing | 1.53Å | 1.55Å | |
| C12 | N13 | sing | 1.38Å | 1.32Å | |
| C12 | S15 | sing | 1.76Å | 1.78Å | Aromatic |
| N13 | C16 | sing | 1.47Å | 1.49Å | |
| C25 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | S15 | sing | 1.76Å | 1.73Å | 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 | |
| O26 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C8 | C9 | 117.1° | 120.0° |
| C8 | C5 | N6 | 129.6° | 133.4° |
| C8 | C5 | C4 | 120.9° | 119.5° |
| C5 | C8 | H19 | 121.5° | 120.0° |
| C8 | C9 | C10 | 121.7° | 120.6° |
| C9 | C8 | H19 | 121.5° | 120.0° |
| C8 | C9 | H20 | 119.2° | 119.7° |
| C5 | N6 | C7 | 111.3° | 109.8° |
| N6 | C5 | C4 | 109.5° | 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 | 102.8° | 106.1° |
| C5 | C4 | C11 | 123.0° | 120.0° |
| C9 | C10 | C11 | 120.5° | 120.2° |
| C9 | C10 | O26 | 119.5° | 119.8° |
| C10 | C9 | H20 | 119.2° | 119.7° |
| C7 | C3 | C4 | 106.7° | 107.0° |
| C7 | C3 | C1 | 129.7° | 126.5° |
| C3 | C7 | H18 | 125.2° | 125.0° |
| C3 | C4 | C11 | 134.1° | 134.0° |
| C4 | C3 | C1 | 123.5° | 126.5° |
| C4 | C11 | C10 | 116.8° | 119.6° |
| C4 | C11 | H3 | 121.6° | 120.2° |
| C11 | C10 | O26 | 120.0° | 119.9° |
| C10 | C11 | H3 | 121.6° | 120.1° |
| C10 | O26 | H21 | 109.5° | 114.0° |
| C3 | C1 | N2 | 112.9° | 109.5° |
| C3 | C1 | H1 | 108.6° | 109.6° |
| C3 | C1 | H2 | 108.6° | 109.5° |
| C17 | C21 | N2 | 112.4° | 109.4° |
| C21 | C17 | N13 | 111.9° | 109.4° |
| C21 | C17 | H6 | 108.9° | 109.5° |
| C21 | C17 | H7 | 108.9° | 109.5° |
| C17 | C21 | H10 | 108.7° | 109.5° |
| C17 | C21 | H11 | 108.7° | 109.5° |
| C21 | N2 | C1 | 112.8° | 111.0° |
| C21 | N2 | C20 | 112.7° | 110.8° |
| N2 | C21 | H10 | 108.7° | 109.5° |
| N2 | C21 | H11 | 108.7° | 109.5° |
| C1 | N2 | C20 | 114.1° | 111.0° |
| N2 | C1 | H1 | 108.6° | 109.4° |
| N2 | C1 | H2 | 108.6° | 109.4° |
| C24 | C22 | C18 | 117.2° | 120.4° |
| C22 | C24 | C25 | 121.5° | 120.6° |
| C24 | C22 | H12 | 121.4° | 119.8° |
| C22 | C24 | H14 | 119.2° | 119.7° |
| C22 | C18 | N14 | 128.9° | 128.8° |
| C22 | C18 | C19 | 120.4° | 118.4° |
| C18 | C22 | H12 | 121.4° | 119.8° |
| C17 | N13 | C12 | 122.3° | 111.0° |
| C17 | N13 | C16 | 117.8° | 110.9° |
| N13 | C17 | H6 | 108.8° | 109.5° |
| N13 | C17 | H7 | 108.9° | 109.5° |
| N2 | C20 | C16 | 112.0° | 109.4° |
| N2 | C20 | H8 | 108.9° | 109.5° |
| N2 | C20 | H9 | 108.9° | 109.5° |
| C18 | N14 | C12 | 115.3° | 117.9° |
| N14 | C18 | C19 | 110.7° | 112.9° |
| N14 | C12 | N13 | 125.4° | 124.8° |
| N14 | C12 | S15 | 113.6° | 110.4° |
| C24 | C25 | C23 | 121.1° | 119.9° |
| C25 | C24 | H14 | 119.2° | 119.7° |
| C24 | C25 | H15 | 119.4° | 120.0° |
| C18 | C19 | C23 | 123.2° | 120.4° |
| C18 | C19 | S15 | 113.8° | 108.4° |
| C20 | C16 | N13 | 114.8° | 109.4° |
| C20 | C16 | H4 | 108.1° | 109.5° |
| C20 | C16 | H5 | 108.1° | 109.5° |
| C16 | C20 | H8 | 108.8° | 109.5° |
| C16 | C20 | H9 | 108.8° | 109.5° |
| N13 | C12 | S15 | 120.6° | 124.8° |
| C12 | N13 | C16 | 119.5° | 111.0° |
| C12 | S15 | C19 | 86.5° | 90.5° |
| N13 | C16 | H4 | 108.2° | 109.5° |
| N13 | C16 | H5 | 108.2° | 109.5° |
| C25 | C23 | C19 | 116.4° | 120.3° |
| C25 | C23 | H13 | 121.8° | 119.9° |
| C23 | C25 | H15 | 119.4° | 120.0° |
| C23 | C19 | S15 | 123.0° | 131.2° |
| C19 | C23 | H13 | 121.8° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H4 | C16 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C8 | C9 | H19 | 180.0° | 180.0° |
| C8 | C5 | N6 | C4 | 178.4° | 179.9° |
| C8 | C5 | N6 | C7 | 179.4° | 179.8° |
| C5 | C8 | C9 | C10 | 2.0° | 0.0° |
| C8 | C5 | C4 | C3 | 179.1° | 180.0° |
| C8 | C5 | C4 | C11 | 1.3° | 0.1° |
| C8 | C5 | N6 | H17 | 0.7° | 0.0° |
| C5 | C8 | C9 | H20 | 178.1° | 179.9° |
| C9 | C8 | C5 | N6 | 179.4° | 179.9° |
| C9 | C8 | C5 | C4 | 2.4° | 0.0° |
| C8 | C9 | C10 | H20 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.4° | 0.0° |
| C8 | C9 | C10 | O26 | 179.5° | 180.0° |
| C5 | N6 | C7 | H17 | 180.0° | 179.8° |
| C5 | N6 | C7 | C3 | 1.0° | 0.4° |
| N6 | C5 | C4 | C3 | 0.5° | 0.0° |
| N6 | C5 | C4 | C11 | 179.8° | 180.0° |
| C5 | N6 | C7 | H18 | 179.1° | 180.0° |
| N6 | C5 | C8 | H19 | 0.6° | 0.0° |
| C7 | N6 | C5 | C4 | 1.0° | 0.3° |
| N6 | C7 | C3 | H18 | 180.0° | 179.6° |
| N6 | C7 | C3 | C4 | 0.6° | 0.4° |
| N6 | C7 | C3 | C1 | 178.3° | 179.9° |
| C5 | C4 | C3 | C7 | 0.0° | 0.2° |
| C5 | C4 | C3 | C11 | 179.6° | 179.9° |
| C5 | C4 | C11 | C10 | 0.4° | 0.1° |
| C5 | C4 | C3 | C1 | 177.9° | 179.9° |
| C5 | C4 | C11 | H3 | 179.6° | 180.0° |
| C4 | C5 | N6 | H17 | 179.1° | 180.0° |
| C4 | C5 | C8 | H19 | 177.6° | 180.0° |
| C9 | C10 | C11 | C4 | 0.8° | 0.1° |
| C9 | C10 | C11 | O26 | 179.9° | 180.0° |
| C9 | C10 | C11 | H3 | 179.2° | 180.0° |
| C10 | C9 | C8 | H19 | 178.0° | 180.0° |
| C9 | C10 | O26 | H21 | 180.0° | 90.1° |
| C7 | C3 | C4 | C1 | 177.9° | 179.7° |
| C7 | C3 | C4 | C11 | 179.6° | 179.7° |
| C7 | C3 | C1 | N2 | 83.4° | 100.4° |
| C7 | C3 | C1 | H1 | 37.1° | 19.6° |
| C7 | C3 | C1 | H2 | 156.0° | 139.7° |
| C3 | C7 | N6 | H17 | 179.1° | 179.8° |
| C3 | C4 | C11 | C10 | 179.1° | 180.0° |
| C4 | C3 | C1 | N2 | 99.2° | 80.0° |
| C4 | C3 | C1 | H1 | 140.3° | 160.0° |
| C4 | C3 | C1 | H2 | 21.3° | 40.0° |
| C3 | C4 | C11 | H3 | 0.9° | 0.1° |
| C4 | C3 | C7 | H18 | 179.5° | 180.0° |
| C4 | C11 | C10 | H3 | 180.0° | 179.9° |
| C4 | C11 | C10 | O26 | 179.3° | 180.0° |
| C11 | C4 | C3 | C1 | 1.7° | 0.0° |
| C11 | C10 | C9 | H20 | 179.7° | 180.0° |
| C11 | C10 | O26 | H21 | 0.1° | 90.0° |
| O26 | C10 | C11 | H3 | 0.7° | 0.1° |
| O26 | C10 | C9 | H20 | 0.5° | 0.1° |
| C3 | C1 | N2 | C21 | 67.8° | 170.0° |
| C3 | C1 | N2 | H1 | 120.5° | 120.1° |
| C3 | C1 | N2 | H2 | 120.5° | 120.0° |
| C3 | C1 | N2 | C20 | 62.4° | 66.2° |
| C3 | C1 | H1 | H2 | 118.4° | 120.1° |
| C1 | C3 | C7 | H18 | 1.8° | 0.3° |
| C17 | C21 | N2 | H10 | 120.5° | 120.0° |
| C17 | C21 | N2 | H11 | 120.5° | 120.0° |
| C17 | C21 | N2 | C1 | 172.2° | 176.8° |
| C21 | C17 | N13 | H6 | 120.4° | 120.0° |
| C21 | C17 | N13 | H7 | 120.4° | 120.0° |
| C17 | C21 | N2 | C20 | 56.8° | 59.3° |
| C21 | C17 | N13 | C12 | 144.5° | 176.8° |
| C21 | C17 | N13 | C16 | 42.8° | 59.3° |
| C21 | C17 | H6 | H7 | 118.9° | 120.1° |
| C17 | C21 | H10 | H11 | 118.7° | 120.1° |
| C21 | N2 | C1 | C20 | 130.2° | 123.8° |
| N2 | C21 | C17 | N13 | 50.6° | 58.4° |
| C21 | N2 | C20 | C16 | 52.1° | 59.3° |
| C21 | N2 | C1 | H1 | 52.7° | 69.9° |
| C21 | N2 | C1 | H2 | 171.7° | 50.0° |
| N2 | C21 | C17 | H6 | 171.0° | 178.4° |
| N2 | C21 | C17 | H7 | 69.7° | 61.5° |
| C21 | N2 | C20 | H8 | 172.4° | 60.7° |
| C21 | N2 | C20 | H9 | 68.3° | 179.3° |
| N2 | C21 | H10 | H11 | 118.6° | 120.0° |
| C1 | N2 | C20 | C16 | 177.6° | 176.8° |
| N2 | C1 | H1 | H2 | 118.4° | 119.9° |
| C1 | N2 | C20 | H8 | 57.3° | 63.2° |
| C1 | N2 | C20 | H9 | 62.0° | 56.8° |
| C1 | N2 | C21 | H10 | 51.7° | 56.8° |
| C1 | N2 | C21 | H11 | 67.3° | 63.2° |
| C24 | C22 | C18 | H12 | 180.0° | 179.9° |
| C24 | C22 | C18 | N14 | 179.5° | 179.8° |
| C22 | C24 | C25 | H14 | 180.0° | 180.0° |
| C24 | C22 | C18 | C19 | 0.4° | 0.0° |
| C22 | C24 | C25 | C23 | 4.0° | 0.0° |
| C22 | C24 | C25 | H15 | 176.0° | 180.0° |
| C22 | C18 | N14 | C19 | 179.2° | 179.8° |
| C22 | C18 | N14 | C12 | 179.2° | 179.7° |
| C18 | C22 | C24 | C25 | 1.7° | 0.0° |
| C22 | C18 | C19 | C23 | 0.3° | 0.0° |
| C22 | C18 | C19 | S15 | 179.3° | 180.0° |
| C18 | C22 | C24 | H14 | 178.2° | 180.0° |
| C17 | N13 | C12 | N14 | 8.4° | 0.4° |
| C17 | N13 | C16 | C20 | 39.7° | 59.3° |
| C17 | N13 | C12 | C16 | 172.6° | 123.8° |
| C17 | N13 | C12 | S15 | 179.4° | 180.0° |
| C17 | N13 | C16 | H4 | 81.1° | 60.7° |
| C17 | N13 | C16 | H5 | 160.5° | 179.3° |
| N13 | C17 | H6 | H7 | 118.9° | 120.0° |
| N13 | C17 | C21 | H10 | 171.1° | 178.3° |
| N13 | C17 | C21 | H11 | 69.8° | 61.6° |
| N2 | C20 | C16 | H8 | 120.4° | 120.0° |
| N2 | C20 | C16 | H9 | 120.4° | 120.0° |
| N2 | C20 | C16 | N13 | 42.8° | 58.4° |
| C20 | N2 | C1 | H1 | 177.1° | 53.9° |
| C20 | N2 | C1 | H2 | 58.1° | 173.8° |
| N2 | C20 | C16 | H4 | 78.0° | 61.6° |
| N2 | C20 | C16 | H5 | 163.6° | 178.4° |
| N2 | C20 | H8 | H9 | 118.9° | 120.0° |
| C20 | N2 | C21 | H10 | 177.3° | 179.3° |
| C20 | N2 | C21 | H11 | 63.6° | 60.7° |
| C18 | N14 | C12 | N13 | 175.3° | 179.9° |
| C18 | N14 | C12 | S15 | 2.5° | 0.2° |
| N14 | C18 | C19 | C23 | 179.6° | 179.9° |
| N14 | C18 | C19 | S15 | 0.0° | 0.1° |
| N14 | C18 | C22 | H12 | 0.5° | 0.1° |
| C12 | N14 | C18 | C19 | 1.6° | 0.1° |
| N14 | C12 | N13 | S15 | 172.3° | 179.6° |
| N14 | C12 | N13 | C16 | 164.2° | 123.5° |
| N14 | C12 | S15 | C19 | 2.1° | 0.3° |
| C24 | C25 | C23 | H15 | 180.0° | 180.0° |
| C24 | C25 | C23 | C19 | 3.9° | 0.0° |
| C25 | C24 | C22 | H12 | 178.2° | 180.0° |
| C24 | C25 | C23 | H13 | 176.1° | 179.9° |
| C18 | C19 | S15 | C12 | 1.1° | 0.2° |
| C18 | C19 | C23 | C25 | 1.8° | 0.0° |
| C18 | C19 | C23 | S15 | 179.5° | 180.0° |
| C19 | C18 | C22 | H12 | 179.6° | 179.9° |
| C18 | C19 | C23 | H13 | 178.2° | 180.0° |
| C20 | C16 | N13 | C12 | 147.4° | 176.8° |
| C20 | C16 | N13 | H4 | 120.8° | 120.0° |
| C20 | C16 | N13 | H5 | 120.8° | 120.0° |
| C20 | C16 | H4 | H5 | 117.6° | 120.1° |
| C16 | C20 | H8 | H9 | 118.8° | 120.1° |
| N13 | C12 | S15 | C19 | 175.2° | 179.9° |
| C12 | N13 | C16 | H4 | 91.8° | 63.2° |
| C12 | N13 | C16 | H5 | 26.6° | 56.8° |
| C12 | N13 | C17 | H6 | 24.2° | 56.8° |
| C12 | N13 | C17 | H7 | 95.1° | 63.2° |
| S15 | C12 | N13 | C16 | 8.1° | 56.2° |
| C12 | S15 | C19 | C23 | 179.3° | 179.8° |
| N13 | C16 | H4 | H5 | 117.6° | 120.0° |
| C16 | N13 | C17 | H6 | 163.1° | 179.3° |
| C16 | N13 | C17 | H7 | 77.6° | 60.7° |
| N13 | C16 | C20 | H8 | 163.2° | 61.5° |
| N13 | C16 | C20 | H9 | 77.6° | 178.4° |
| C25 | C23 | C19 | H13 | 180.0° | 179.9° |
| C25 | C23 | C19 | S15 | 178.7° | 179.9° |
| C23 | C25 | C24 | H14 | 176.0° | 180.0° |
| C19 | C23 | C25 | H15 | 176.1° | 180.0° |
| S15 | C19 | C23 | H13 | 1.3° | 0.0° |
| H4 | C16 | C20 | H8 | 42.4° | 178.5° |
| H4 | C16 | C20 | H9 | 161.6° | 58.4° |
| H5 | C16 | C20 | H8 | 76.0° | 58.4° |
| H5 | C16 | C20 | H9 | 43.2° | 61.7° |
| H6 | C17 | C21 | H10 | 68.6° | 61.6° |
| H6 | C17 | C21 | H11 | 50.5° | 58.4° |
| H7 | C17 | C21 | H10 | 50.7° | 58.4° |
| H7 | C17 | C21 | H11 | 169.8° | 178.5° |
| H12 | C22 | C24 | H14 | 1.8° | 0.0° |
| H13 | C23 | C25 | H15 | 3.9° | 0.0° |
| H14 | C24 | C25 | H15 | 4.1° | 0.0° |
| H17 | N6 | C7 | H18 | 0.9° | 0.2° |
| H19 | C8 | C9 | H20 | 1.9° | 0.0° |
