MJU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | N27 | doub | 1.31Å | 1.34Å | Aromatic |
| C28 | C29 | sing | 1.40Å | 1.40Å | Aromatic |
| N27 | C24 | sing | 1.34Å | 1.35Å | Aromatic |
| C29 | N30 | doub | 1.31Å | 1.35Å | Aromatic |
| C24 | N25 | doub | 1.34Å | 1.35Å | Aromatic |
| C24 | C23 | sing | 1.42Å | 1.49Å | Aromatic |
| N25 | C26 | sing | 1.31Å | 1.34Å | Aromatic |
| N30 | C23 | sing | 1.34Å | 1.35Å | Aromatic |
| C23 | C22 | doub | 1.41Å | 1.39Å | Aromatic |
| C26 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | S20 | sing | 1.76Å | 1.69Å | |
| N19 | C17 | sing | 1.47Å | 1.45Å | |
| S20 | C12 | sing | 1.76Å | 1.69Å | |
| C17 | C18 | sing | 1.54Å | 1.53Å | |
| C17 | C16 | sing | 1.55Å | 1.53Å | |
| C18 | N14 | sing | 1.48Å | 1.46Å | |
| N11 | C12 | doub | 1.33Å | 1.36Å | Aromatic |
| N11 | C10 | sing | 1.33Å | 1.36Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.55Å | 1.53Å | |
| N14 | C10 | sing | 1.38Å | 1.41Å | |
| N14 | C15 | sing | 1.49Å | 1.46Å | |
| N13 | C8 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | C7 | doub | 1.40Å | 1.50Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.48Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C3 | sing | 1.47Å | 1.48Å | Aromatic |
| N9 | C2 | sing | 1.39Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.48Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| N19 | H1 | sing | 1.01Å | 1.00Å | |
| N19 | H2 | sing | 1.01Å | 1.00Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| N9 | H15 | sing | 0.97Å | 1.00Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N27 | C28 | C29 | 121.3° | 120.9° |
| C28 | N27 | C24 | 120.0° | 119.8° |
| N27 | C28 | H17 | 119.4° | 119.5° |
| C28 | C29 | N30 | 121.0° | 120.5° |
| C29 | C28 | H17 | 119.3° | 119.6° |
| C28 | C29 | H18 | 119.5° | 119.7° |
| N27 | C24 | N25 | 121.4° | 120.7° |
| N27 | C24 | C23 | 119.0° | 119.2° |
| C29 | N30 | C23 | 120.3° | 119.7° |
| N30 | C29 | H18 | 119.5° | 119.7° |
| N25 | C24 | C23 | 119.6° | 120.1° |
| C24 | N25 | C26 | 120.4° | 121.6° |
| C24 | C23 | N30 | 118.5° | 119.9° |
| C24 | C23 | C22 | 119.0° | 119.0° |
| N25 | C26 | C21 | 122.1° | 121.6° |
| N25 | C26 | H16 | 119.0° | 119.2° |
| N30 | C23 | C22 | 122.6° | 121.1° |
| C23 | C22 | C21 | 118.0° | 118.0° |
| C23 | C22 | H19 | 121.0° | 121.0° |
| C26 | C21 | C22 | 121.0° | 119.6° |
| C26 | C21 | S20 | 119.6° | 120.2° |
| C21 | C26 | H16 | 118.9° | 119.2° |
| C22 | C21 | S20 | 119.4° | 120.2° |
| C21 | C22 | H19 | 121.0° | 121.0° |
| C21 | S20 | C12 | 113.4° | 100.0° |
| N19 | C17 | C18 | 111.1° | 110.3° |
| N19 | C17 | C16 | 110.8° | 110.3° |
| C17 | N19 | H1 | 109.5° | 111.0° |
| C17 | N19 | H2 | 109.5° | 111.0° |
| N19 | C17 | H4 | 109.7° | 110.3° |
| S20 | C12 | N11 | 121.0° | 118.8° |
| S20 | C12 | N13 | 116.4° | 118.8° |
| C18 | C17 | C16 | 107.8° | 105.1° |
| C17 | C18 | N14 | 102.6° | 107.0° |
| C18 | C17 | H4 | 108.6° | 110.3° |
| C17 | C18 | H9 | 111.2° | 109.9° |
| C17 | C18 | H10 | 111.2° | 109.9° |
| C17 | C16 | C15 | 107.4° | 102.9° |
| C16 | C17 | H4 | 108.7° | 110.4° |
| C17 | C16 | H5 | 110.0° | 110.7° |
| C17 | C16 | H6 | 110.0° | 110.7° |
| C18 | N14 | C10 | 120.8° | 111.0° |
| C18 | N14 | C15 | 116.3° | 105.8° |
| N14 | C18 | H9 | 111.2° | 109.9° |
| N14 | C18 | H10 | 111.2° | 109.9° |
| C12 | N11 | C10 | 123.3° | 120.8° |
| N11 | C12 | N13 | 122.6° | 122.4° |
| N11 | C10 | N14 | 117.7° | 120.7° |
| N11 | C10 | C7 | 115.6° | 118.6° |
| C12 | N13 | C8 | 121.6° | 120.8° |
| C16 | C15 | N14 | 102.1° | 103.3° |
| C15 | C16 | H5 | 110.0° | 110.7° |
| C15 | C16 | H6 | 110.0° | 110.7° |
| C16 | C15 | H7 | 111.3° | 110.7° |
| C16 | C15 | H8 | 111.3° | 110.6° |
| C10 | N14 | C15 | 122.6° | 111.0° |
| N14 | C10 | C7 | 126.7° | 120.7° |
| N14 | C15 | H7 | 111.3° | 110.6° |
| N14 | C15 | H8 | 111.3° | 110.8° |
| N13 | C8 | C7 | 118.5° | 118.6° |
| N13 | C8 | N9 | 133.8° | 133.0° |
| C10 | C7 | C8 | 118.4° | 118.8° |
| C10 | C7 | C3 | 136.5° | 134.5° |
| C7 | C8 | N9 | 107.8° | 108.4° |
| C8 | C7 | C3 | 105.1° | 106.6° |
| C8 | N9 | C2 | 113.7° | 110.4° |
| C8 | N9 | H15 | 123.2° | 124.8° |
| C7 | C3 | C4 | 132.6° | 133.8° |
| C7 | C3 | C2 | 106.7° | 106.3° |
| N9 | C2 | C3 | 106.7° | 108.3° |
| N9 | C2 | C1 | 134.3° | 132.4° |
| C2 | N9 | H15 | 123.1° | 124.8° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C3 | C4 | C5 | 117.9° | 119.8° |
| C3 | C4 | H11 | 121.1° | 120.1° |
| C3 | C2 | C1 | 119.0° | 119.4° |
| C4 | C5 | C6 | 121.8° | 120.3° |
| C5 | C4 | H11 | 121.0° | 120.1° |
| C4 | C5 | H12 | 119.1° | 119.9° |
| C2 | C1 | C6 | 119.1° | 120.0° |
| C2 | C1 | H14 | 120.5° | 120.0° |
| C1 | C6 | C5 | 121.4° | 120.6° |
| C1 | C6 | H13 | 119.3° | 119.7° |
| C6 | C1 | H14 | 120.5° | 120.0° |
| C6 | C5 | H12 | 119.1° | 119.8° |
| C5 | C6 | H13 | 119.3° | 119.8° |
| H1 | N19 | H2 | 109.5° | 111.0° |
| H5 | C16 | H6 | 109.5° | 110.8° |
| H7 | C15 | H8 | 109.5° | 110.6° |
| H9 | C18 | H10 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N27 | C28 | C29 | H17 | 180.0° | 180.0° |
| N27 | C28 | C29 | N30 | 0.1° | 0.0° |
| C28 | N27 | C24 | N25 | 180.0° | 180.0° |
| C28 | N27 | C24 | C23 | 0.0° | 0.0° |
| N27 | C28 | C29 | H18 | 179.9° | 180.0° |
| C29 | C28 | N27 | C24 | 0.2° | 0.0° |
| C28 | C29 | N30 | H18 | 180.0° | 180.0° |
| C28 | C29 | N30 | C23 | 0.2° | 0.0° |
| N27 | C24 | N25 | C23 | 180.0° | 180.0° |
| N27 | C24 | N25 | C26 | 179.9° | 180.0° |
| N27 | C24 | C23 | N30 | 0.3° | 0.0° |
| N27 | C24 | C23 | C22 | 179.9° | 179.7° |
| C24 | N27 | C28 | H17 | 179.8° | 180.0° |
| C29 | N30 | C23 | C24 | 0.4° | 0.0° |
| C29 | N30 | C23 | C22 | 180.0° | 179.7° |
| N30 | C29 | C28 | H17 | 179.9° | 180.0° |
| N25 | C24 | C23 | N30 | 179.7° | 180.0° |
| N25 | C24 | C23 | C22 | 0.1° | 0.3° |
| C24 | N25 | C26 | C21 | 0.4° | 0.0° |
| C24 | N25 | C26 | H16 | 179.6° | 180.0° |
| C23 | C24 | N25 | C26 | 0.1° | 0.0° |
| C24 | C23 | N30 | C22 | 179.7° | 179.7° |
| C24 | C23 | C22 | C21 | 0.3° | 0.5° |
| C24 | C23 | C22 | H19 | 179.7° | 180.0° |
| N25 | C26 | C21 | H16 | 180.0° | 180.0° |
| N25 | C26 | C21 | C22 | 0.6° | 0.3° |
| N25 | C26 | C21 | S20 | 179.1° | 180.0° |
| N30 | C23 | C22 | C21 | 179.9° | 179.8° |
| C23 | N30 | C29 | H18 | 179.8° | 180.0° |
| N30 | C23 | C22 | H19 | 0.1° | 0.3° |
| C23 | C22 | C21 | C26 | 0.5° | 0.5° |
| C23 | C22 | C21 | H19 | 180.0° | 179.5° |
| C23 | C22 | C21 | S20 | 179.1° | 179.8° |
| C26 | C21 | C22 | S20 | 178.5° | 179.7° |
| C26 | C21 | S20 | C12 | 42.2° | 93.8° |
| C26 | C21 | C22 | H19 | 179.5° | 180.0° |
| C22 | C21 | S20 | C12 | 139.3° | 86.5° |
| C22 | C21 | C26 | H16 | 179.4° | 179.8° |
| C21 | S20 | C12 | N11 | 6.5° | 174.6° |
| C21 | S20 | C12 | N13 | 173.5° | 5.3° |
| S20 | C21 | C26 | H16 | 0.9° | 0.0° |
| S20 | C21 | C22 | H19 | 1.0° | 0.3° |
| N19 | C17 | C18 | C16 | 121.6° | 118.9° |
| N19 | C17 | C18 | H4 | 120.7° | 122.1° |
| N19 | C17 | C16 | H4 | 120.6° | 122.1° |
| N19 | C17 | C18 | N14 | 126.2° | 120.1° |
| N19 | C17 | C16 | C15 | 137.1° | 97.0° |
| C17 | N19 | H1 | H2 | 120.0° | 123.9° |
| N19 | C17 | C16 | H5 | 103.3° | 144.7° |
| N19 | C17 | C16 | H6 | 17.4° | 21.4° |
| N19 | C17 | C18 | H9 | 7.3° | 0.8° |
| N19 | C17 | C18 | H10 | 114.9° | 120.5° |
| S20 | C12 | N11 | N13 | 179.9° | 180.0° |
| S20 | C12 | N11 | C10 | 178.0° | 180.0° |
| S20 | C12 | N13 | C8 | 178.2° | 179.7° |
| C18 | C17 | C16 | H4 | 117.6° | 119.0° |
| C17 | C18 | N14 | H9 | 118.9° | 119.3° |
| C17 | C18 | N14 | H10 | 118.9° | 119.3° |
| C18 | C17 | C16 | C15 | 15.3° | 21.9° |
| C17 | C18 | N14 | C10 | 164.9° | 145.9° |
| C17 | C18 | N14 | C15 | 8.7° | 25.3° |
| C18 | C17 | N19 | H1 | 180.0° | 180.0° |
| C18 | C17 | N19 | H2 | 60.0° | 56.1° |
| C18 | C17 | C16 | H5 | 134.9° | 96.4° |
| C18 | C17 | C16 | H6 | 104.4° | 140.3° |
| C17 | C18 | H9 | H10 | 123.2° | 121.2° |
| C16 | C17 | C18 | N14 | 4.6° | 1.2° |
| C17 | C16 | C15 | H5 | 119.6° | 118.3° |
| C17 | C16 | C15 | H6 | 119.7° | 118.4° |
| C17 | C16 | C15 | N14 | 19.2° | 37.4° |
| C16 | C17 | N19 | H1 | 60.1° | 64.3° |
| C16 | C17 | N19 | H2 | 179.9° | 171.8° |
| C17 | C16 | H5 | H6 | 121.0° | 123.2° |
| C17 | C16 | C15 | H7 | 99.6° | 155.8° |
| C17 | C16 | C15 | H8 | 138.0° | 81.2° |
| C16 | C17 | C18 | H9 | 114.3° | 118.1° |
| C16 | C17 | C18 | H10 | 123.4° | 120.6° |
| C18 | N14 | C10 | N11 | 14.7° | 63.8° |
| C18 | N14 | C15 | C16 | 17.9° | 39.2° |
| C18 | N14 | C10 | C15 | 173.2° | 117.4° |
| C18 | N14 | C10 | C7 | 168.7° | 116.4° |
| N14 | C18 | C17 | H4 | 113.1° | 117.8° |
| C18 | N14 | C15 | H7 | 101.0° | 157.7° |
| C18 | N14 | C15 | H8 | 136.7° | 79.3° |
| N14 | C18 | H9 | H10 | 123.2° | 121.3° |
| C12 | N11 | C10 | N14 | 178.5° | 180.0° |
| N11 | C12 | N13 | C8 | 1.7° | 0.3° |
| C12 | N11 | C10 | C7 | 1.6° | 0.2° |
| C10 | N11 | C12 | N13 | 2.0° | 0.0° |
| N11 | C10 | N14 | C7 | 176.6° | 179.7° |
| N11 | C10 | N14 | C15 | 158.5° | 53.6° |
| N11 | C10 | C7 | C8 | 1.1° | 0.2° |
| N11 | C10 | C7 | C3 | 179.4° | 179.7° |
| C12 | N13 | C8 | C7 | 1.3° | 0.3° |
| C12 | N13 | C8 | N9 | 179.5° | 180.0° |
| C16 | C15 | N14 | C10 | 155.7° | 159.7° |
| C16 | C15 | N14 | H7 | 118.8° | 118.5° |
| C16 | C15 | N14 | H8 | 118.8° | 118.5° |
| C15 | C16 | C17 | H4 | 102.3° | 140.9° |
| C15 | C16 | H5 | H6 | 121.0° | 123.3° |
| C16 | C15 | H7 | H8 | 123.4° | 123.0° |
| N14 | C10 | C7 | C8 | 177.7° | 179.9° |
| N14 | C10 | C7 | C3 | 4.0° | 0.0° |
| C10 | N14 | C15 | H7 | 85.5° | 81.8° |
| C10 | N14 | C15 | H8 | 36.9° | 41.2° |
| C10 | N14 | C18 | H9 | 46.1° | 26.5° |
| C10 | N14 | C18 | H10 | 76.2° | 94.8° |
| C15 | N14 | C10 | C7 | 18.1° | 126.1° |
| N14 | C15 | C16 | H5 | 138.8° | 80.9° |
| N14 | C15 | C16 | H6 | 100.5° | 155.8° |
| N14 | C15 | H7 | H8 | 123.4° | 123.1° |
| C15 | N14 | C18 | H9 | 127.6° | 94.0° |
| C15 | N14 | C18 | H10 | 110.2° | 144.6° |
| N13 | C8 | C7 | C10 | 1.0° | 0.1° |
| N13 | C8 | C7 | N9 | 179.4° | 179.8° |
| N13 | C8 | C7 | C3 | 179.7° | 180.0° |
| N13 | C8 | N9 | C2 | 179.7° | 180.0° |
| N13 | C8 | N9 | H15 | 0.3° | 0.1° |
| C10 | C7 | C8 | C3 | 178.8° | 179.9° |
| C10 | C7 | C8 | N9 | 179.6° | 179.9° |
| C10 | C7 | C3 | C4 | 1.2° | 0.1° |
| C10 | C7 | C3 | C2 | 178.9° | 179.9° |
| C7 | C8 | N9 | C2 | 1.0° | 0.3° |
| C8 | C7 | C3 | C4 | 179.6° | 180.0° |
| C8 | C7 | C3 | C2 | 0.5° | 0.0° |
| C7 | C8 | N9 | H15 | 179.0° | 179.8° |
| N9 | C8 | C7 | C3 | 0.9° | 0.2° |
| C8 | N9 | C2 | H15 | 180.0° | 179.9° |
| C8 | N9 | C2 | C3 | 0.7° | 0.3° |
| C8 | N9 | C2 | C1 | 179.9° | 179.9° |
| C7 | C3 | C2 | N9 | 0.1° | 0.2° |
| C7 | C3 | C4 | C2 | 179.8° | 180.0° |
| C7 | C3 | C4 | C5 | 179.7° | 179.9° |
| C7 | C3 | C2 | C1 | 179.4° | 180.0° |
| C7 | C3 | C4 | H11 | 0.3° | 0.0° |
| N9 | C2 | C3 | C4 | 179.8° | 179.8° |
| N9 | C2 | C3 | C1 | 179.4° | 179.8° |
| N9 | C2 | C1 | C6 | 179.8° | 179.7° |
| N9 | C2 | C1 | H14 | 0.1° | 0.2° |
| C3 | C4 | C5 | H11 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H12 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C6 | 0.7° | 0.0° |
| C2 | C3 | C4 | H11 | 179.8° | 180.0° |
| C3 | C2 | C1 | H14 | 179.3° | 180.0° |
| C3 | C2 | N9 | H15 | 179.3° | 179.8° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C6 | H12 | 180.0° | 180.0° |
| C4 | C5 | C6 | H13 | 179.6° | 180.0° |
| C2 | C1 | C6 | H14 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C2 | C1 | C6 | H13 | 179.3° | 180.0° |
| C1 | C2 | N9 | H15 | 0.1° | 0.0° |
| C1 | C6 | C5 | H13 | 180.0° | 180.0° |
| C1 | C6 | C5 | H12 | 179.6° | 180.0° |
| C6 | C5 | C4 | H11 | 179.9° | 180.0° |
| C5 | C6 | C1 | H14 | 179.3° | 180.0° |
| H1 | N19 | C17 | H4 | 59.9° | 57.9° |
| H2 | N19 | C17 | H4 | 60.1° | 66.0° |
| H4 | C17 | C16 | H5 | 17.3° | 22.5° |
| H4 | C17 | C16 | H6 | 138.0° | 100.7° |
| H4 | C17 | C18 | H9 | 128.0° | 122.8° |
| H4 | C17 | C18 | H10 | 5.8° | 1.5° |
| H5 | C16 | C15 | H7 | 20.1° | 37.5° |
| H5 | C16 | C15 | H8 | 102.3° | 160.5° |
| H6 | C16 | C15 | H7 | 140.7° | 85.8° |
| H6 | C16 | C15 | H8 | 18.3° | 37.2° |
| H11 | C4 | C5 | H12 | 0.1° | 0.1° |
| H12 | C5 | C6 | H13 | 0.4° | 0.0° |
| H13 | C6 | C1 | H14 | 0.7° | 0.0° |
| H17 | C28 | C29 | H18 | 0.1° | 0.0° |
