DJX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N12 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| N12 | C11 | sing | 1.47Å | 1.33Å | |
| N12 | C13 | sing | 1.47Å | 1.33Å | |
| C11 | C10 | sing | 1.53Å | 1.38Å | |
| C13 | C14 | sing | 1.53Å | 1.38Å | |
| C10 | N9 | sing | 1.47Å | 1.32Å | |
| C14 | N9 | sing | 1.47Å | 1.32Å | |
| N9 | C3 | sing | 1.39Å | 1.44Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | N8 | sing | 1.39Å | 1.45Å | |
| C1 | N6 | doub | 1.33Å | 1.32Å | Aromatic |
| N8 | C17 | sing | 1.38Å | 1.46Å | |
| C5 | N6 | sing | 1.32Å | 1.31Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.52Å | |
| C17 | N21 | doub | 1.30Å | 1.33Å | Aromatic |
| C17 | S18 | sing | 1.71Å | 1.71Å | Aromatic |
| N21 | C20 | sing | 1.31Å | 1.36Å | Aromatic |
| C20 | C19 | doub | 1.35Å | 1.40Å | Aromatic |
| S18 | C19 | sing | 1.76Å | 1.70Å | Aromatic |
| C19 | C22 | sing | 1.48Å | 1.53Å | |
| C22 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | N25 | doub | 1.32Å | 1.32Å | Aromatic |
| C24 | N25 | sing | 1.32Å | 1.32Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| N8 | H19 | sing | 0.97Å | 1.00Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | C15 | C16 | 111.4° | 109.5° |
| C15 | N12 | C11 | 120.4° | 111.0° |
| C15 | N12 | C13 | 120.0° | 111.0° |
| N12 | C15 | H3 | 109.0° | 109.5° |
| N12 | C15 | H4 | 109.0° | 109.5° |
| C16 | C15 | H3 | 109.0° | 109.4° |
| C16 | C15 | H4 | 109.0° | 109.5° |
| C15 | C16 | H14 | 109.5° | 109.4° |
| C15 | C16 | H15 | 109.4° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C11 | N12 | C13 | 119.5° | 110.8° |
| N12 | C11 | C10 | 120.4° | 109.4° |
| N12 | C11 | H12 | 106.7° | 109.5° |
| N12 | C11 | H22 | 106.7° | 109.5° |
| N12 | C13 | C14 | 120.8° | 109.4° |
| N12 | C13 | H2 | 106.6° | 109.5° |
| N12 | C13 | H21 | 106.6° | 109.5° |
| C11 | C10 | N9 | 119.0° | 109.3° |
| C11 | C10 | H1 | 107.1° | 109.5° |
| C10 | C11 | H12 | 106.7° | 109.5° |
| C11 | C10 | H20 | 107.0° | 109.5° |
| C10 | C11 | H22 | 106.7° | 109.6° |
| C13 | C14 | N9 | 118.5° | 109.3° |
| C14 | C13 | H2 | 106.5° | 109.5° |
| C13 | C14 | H13 | 107.2° | 109.5° |
| C14 | C13 | H21 | 106.6° | 109.5° |
| C13 | C14 | H23 | 107.2° | 109.5° |
| C10 | N9 | C14 | 121.6° | 110.9° |
| C10 | N9 | C3 | 117.9° | 111.0° |
| N9 | C10 | H1 | 107.0° | 109.4° |
| N9 | C10 | H20 | 107.1° | 109.5° |
| C14 | N9 | C3 | 119.9° | 111.0° |
| N9 | C14 | H13 | 107.2° | 109.5° |
| N9 | C14 | H23 | 107.2° | 109.5° |
| N9 | C3 | C2 | 119.8° | 120.5° |
| N9 | C3 | N4 | 119.9° | 120.5° |
| C2 | C3 | N4 | 119.8° | 119.0° |
| C3 | C2 | C1 | 116.8° | 118.3° |
| C3 | C2 | H8 | 121.6° | 120.9° |
| C3 | N4 | C5 | 120.5° | 120.9° |
| C2 | C1 | N8 | 119.1° | 120.5° |
| C2 | C1 | N6 | 120.9° | 119.0° |
| C1 | C2 | H8 | 121.6° | 120.8° |
| N4 | C5 | N6 | 122.0° | 121.9° |
| N4 | C5 | C7 | 120.6° | 119.1° |
| N8 | C1 | N6 | 120.0° | 120.5° |
| C1 | N8 | C17 | 121.6° | 120.0° |
| C1 | N8 | H19 | 119.2° | 120.0° |
| C1 | N6 | C5 | 119.8° | 120.9° |
| N8 | C17 | N21 | 121.8° | 124.9° |
| N8 | C17 | S18 | 131.0° | 124.8° |
| C17 | N8 | H19 | 119.2° | 120.0° |
| N6 | C5 | C7 | 117.4° | 119.0° |
| C5 | C7 | H9 | 109.5° | 109.5° |
| C5 | C7 | H10 | 109.5° | 109.5° |
| C5 | C7 | H11 | 109.5° | 109.5° |
| N21 | C17 | S18 | 107.2° | 110.3° |
| C17 | N21 | C20 | 116.6° | 117.1° |
| C17 | S18 | C19 | 95.9° | 90.4° |
| N21 | C20 | C19 | 114.4° | 114.3° |
| N21 | C20 | H5 | 122.8° | 122.8° |
| C20 | C19 | S18 | 105.8° | 107.9° |
| C20 | C19 | C22 | 123.8° | 126.0° |
| C19 | C20 | H5 | 122.8° | 122.9° |
| S18 | C19 | C22 | 130.4° | 126.1° |
| C19 | C22 | C27 | 121.0° | 120.9° |
| C19 | C22 | C23 | 119.6° | 120.9° |
| C27 | C22 | C23 | 119.4° | 118.2° |
| C22 | C27 | C26 | 118.0° | 119.0° |
| C22 | C27 | H18 | 121.0° | 120.6° |
| C22 | C23 | C24 | 118.8° | 119.0° |
| C22 | C23 | H17 | 120.6° | 120.5° |
| C27 | C26 | N25 | 121.1° | 120.9° |
| C27 | C26 | H7 | 119.5° | 119.6° |
| C26 | C27 | H18 | 121.0° | 120.5° |
| C23 | C24 | N25 | 120.5° | 120.9° |
| C23 | C24 | H6 | 119.8° | 119.5° |
| C24 | C23 | H17 | 120.6° | 120.5° |
| C26 | N25 | C24 | 122.3° | 122.1° |
| N25 | C26 | H7 | 119.5° | 119.6° |
| N25 | C24 | H6 | 119.7° | 119.6° |
| H1 | C10 | H20 | 109.5° | 109.5° |
| H2 | C13 | H21 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.4° |
| H9 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.4° | 109.5° |
| H12 | C11 | H22 | 109.5° | 109.5° |
| H13 | C14 | H23 | 109.4° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H16 | 109.4° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C15 | C16 | H3 | 120.3° | 120.0° |
| N12 | C15 | C16 | H4 | 120.3° | 120.1° |
| C15 | N12 | C11 | C13 | 179.7° | 123.8° |
| C15 | N12 | C11 | C10 | 179.1° | 176.8° |
| C15 | N12 | C13 | C14 | 179.0° | 176.8° |
| C15 | N12 | C13 | H2 | 59.4° | 56.8° |
| N12 | C15 | H3 | H4 | 119.1° | 120.0° |
| C15 | N12 | C11 | H12 | 57.6° | 56.9° |
| N12 | C15 | C16 | H14 | 180.0° | 60.0° |
| N12 | C15 | C16 | H15 | 60.0° | 59.9° |
| N12 | C15 | C16 | H16 | 60.0° | 180.0° |
| C15 | N12 | C13 | H21 | 57.4° | 63.2° |
| C15 | N12 | C11 | H22 | 59.3° | 63.1° |
| C16 | C15 | N12 | C11 | 52.4° | 170.0° |
| C16 | C15 | N12 | C13 | 127.9° | 46.2° |
| C16 | C15 | H3 | H4 | 119.1° | 120.0° |
| C15 | C16 | H14 | H15 | 120.0° | 120.0° |
| C15 | C16 | H14 | H16 | 120.0° | 119.9° |
| C15 | C16 | H15 | H16 | 120.0° | 120.0° |
| N12 | C11 | C10 | H12 | 121.5° | 119.9° |
| N12 | C11 | C10 | H22 | 121.5° | 120.0° |
| C11 | N12 | C13 | C14 | 0.6° | 59.3° |
| N12 | C11 | C10 | N9 | 1.8° | 58.5° |
| N12 | C11 | C10 | H1 | 123.1° | 178.4° |
| C11 | N12 | C13 | H2 | 120.9° | 179.3° |
| C11 | N12 | C15 | H3 | 67.9° | 70.0° |
| C11 | N12 | C15 | H4 | 172.7° | 49.9° |
| N12 | C11 | H12 | H22 | 115.1° | 120.0° |
| N12 | C11 | C10 | H20 | 119.6° | 61.5° |
| C11 | N12 | C13 | H21 | 122.2° | 60.7° |
| C13 | N12 | C11 | C10 | 0.5° | 59.4° |
| N12 | C13 | C14 | H2 | 121.6° | 120.0° |
| N12 | C13 | C14 | H21 | 121.6° | 120.0° |
| N12 | C13 | C14 | N9 | 1.5° | 58.4° |
| N12 | C13 | H2 | H21 | 114.9° | 120.0° |
| C13 | N12 | C15 | H3 | 111.8° | 166.2° |
| C13 | N12 | C15 | H4 | 7.7° | 73.8° |
| C13 | N12 | C11 | H12 | 122.1° | 179.3° |
| N12 | C13 | C14 | H13 | 119.8° | 61.5° |
| C13 | N12 | C11 | H22 | 121.0° | 60.7° |
| N12 | C13 | C14 | H23 | 122.8° | 178.4° |
| C11 | C10 | N9 | H1 | 121.4° | 120.0° |
| C11 | C10 | N9 | H20 | 121.4° | 120.0° |
| C11 | C10 | N9 | C14 | 4.0° | 59.3° |
| C11 | C10 | N9 | C3 | 175.2° | 176.8° |
| C11 | C10 | H1 | H20 | 115.7° | 120.2° |
| C10 | C11 | H12 | H22 | 115.1° | 120.1° |
| C13 | C14 | N9 | C10 | 3.9° | 59.3° |
| C13 | C14 | N9 | H13 | 121.3° | 119.9° |
| C13 | C14 | N9 | H23 | 121.3° | 120.0° |
| C13 | C14 | N9 | C3 | 174.9° | 176.8° |
| C14 | C13 | H2 | H21 | 114.9° | 120.1° |
| C13 | C14 | H13 | H23 | 115.9° | 120.1° |
| C10 | N9 | C14 | C3 | 171.0° | 123.9° |
| C10 | N9 | C3 | C2 | 10.6° | 180.0° |
| C10 | N9 | C3 | N4 | 161.3° | 0.0° |
| N9 | C10 | H1 | H20 | 115.7° | 120.0° |
| N9 | C10 | C11 | H12 | 119.8° | 178.4° |
| C10 | N9 | C14 | H13 | 117.4° | 60.6° |
| N9 | C10 | C11 | H22 | 123.3° | 61.6° |
| C10 | N9 | C14 | H23 | 125.2° | 179.3° |
| C14 | N9 | C3 | C2 | 178.1° | 56.2° |
| C14 | N9 | C3 | N4 | 10.0° | 123.8° |
| C14 | N9 | C10 | H1 | 125.4° | 179.3° |
| N9 | C14 | C13 | H2 | 123.1° | 178.4° |
| N9 | C14 | H13 | H23 | 115.9° | 120.1° |
| C14 | N9 | C10 | H20 | 117.3° | 60.6° |
| N9 | C14 | C13 | H21 | 120.1° | 61.6° |
| N9 | C3 | C2 | N4 | 171.8° | 180.0° |
| N9 | C3 | C2 | C1 | 176.0° | 179.9° |
| N9 | C3 | N4 | C5 | 175.3° | 180.0° |
| C3 | N9 | C10 | H1 | 63.4° | 56.8° |
| N9 | C3 | C2 | H8 | 4.1° | 0.0° |
| C3 | N9 | C14 | H13 | 53.6° | 63.2° |
| C3 | N9 | C10 | H20 | 53.8° | 63.2° |
| C3 | N9 | C14 | H23 | 63.8° | 56.8° |
| C3 | C2 | C1 | H8 | 180.0° | 179.9° |
| C2 | C3 | N4 | C5 | 3.5° | 0.0° |
| C3 | C2 | C1 | N8 | 178.2° | 180.0° |
| C3 | C2 | C1 | N6 | 2.4° | 0.3° |
| N4 | C3 | C2 | C1 | 4.2° | 0.0° |
| C3 | N4 | C5 | N6 | 0.9° | 0.2° |
| C3 | N4 | C5 | C7 | 177.9° | 179.7° |
| N4 | C3 | C2 | H8 | 175.9° | 179.9° |
| C2 | C1 | N8 | N6 | 179.4° | 179.7° |
| C2 | C1 | N8 | C17 | 174.6° | 174.8° |
| C2 | C1 | N6 | C5 | 0.1° | 0.6° |
| C2 | C1 | N8 | H19 | 5.4° | 5.3° |
| N4 | C5 | N6 | C1 | 0.9° | 0.6° |
| N4 | C5 | N6 | C7 | 178.9° | 179.5° |
| N4 | C5 | C7 | H9 | 0.0° | 90.5° |
| N4 | C5 | C7 | H10 | 120.0° | 29.4° |
| N4 | C5 | C7 | H11 | 120.0° | 149.5° |
| C1 | N8 | C17 | H19 | 180.0° | 179.9° |
| N8 | C1 | N6 | C5 | 179.3° | 179.7° |
| C1 | N8 | C17 | N21 | 178.2° | 5.1° |
| C1 | N8 | C17 | S18 | 1.8° | 174.5° |
| N8 | C1 | C2 | H8 | 1.8° | 0.1° |
| N6 | C1 | N8 | C17 | 4.8° | 4.9° |
| C1 | N6 | C5 | C7 | 179.8° | 180.0° |
| N6 | C1 | C2 | H8 | 177.7° | 179.8° |
| N6 | C1 | N8 | H19 | 175.2° | 175.0° |
| N8 | C17 | N21 | S18 | 180.0° | 179.7° |
| N8 | C17 | N21 | C20 | 179.1° | 179.7° |
| N8 | C17 | S18 | C19 | 178.8° | 179.7° |
| N6 | C5 | C7 | H9 | 178.9° | 90.0° |
| N6 | C5 | C7 | H10 | 58.9° | 150.0° |
| N6 | C5 | C7 | H11 | 61.1° | 30.0° |
| C5 | C7 | H9 | H10 | 120.0° | 120.0° |
| C5 | C7 | H9 | H11 | 120.0° | 120.1° |
| C5 | C7 | H10 | H11 | 120.0° | 120.1° |
| C17 | N21 | C20 | C19 | 0.1° | 0.0° |
| N21 | C17 | S18 | C19 | 1.2° | 0.0° |
| C17 | N21 | C20 | H5 | 179.9° | 179.9° |
| N21 | C17 | N8 | H19 | 1.8° | 174.8° |
| S18 | C17 | N21 | C20 | 0.9° | 0.0° |
| C17 | S18 | C19 | C20 | 1.1° | 0.0° |
| C17 | S18 | C19 | C22 | 179.4° | 180.0° |
| S18 | C17 | N8 | H19 | 178.2° | 5.6° |
| N21 | C20 | C19 | H5 | 180.0° | 179.9° |
| N21 | C20 | C19 | S18 | 0.8° | 0.0° |
| N21 | C20 | C19 | C22 | 179.7° | 180.0° |
| C20 | C19 | S18 | C22 | 179.5° | 180.0° |
| C20 | C19 | C22 | C27 | 159.7° | 180.0° |
| C20 | C19 | C22 | C23 | 17.9° | 0.3° |
| S18 | C19 | C22 | C27 | 20.9° | 0.0° |
| S18 | C19 | C22 | C23 | 161.5° | 179.7° |
| S18 | C19 | C20 | H5 | 179.2° | 179.9° |
| C19 | C22 | C27 | C23 | 177.6° | 179.7° |
| C19 | C22 | C27 | C26 | 178.0° | 179.7° |
| C19 | C22 | C23 | C24 | 177.8° | 179.8° |
| C22 | C19 | C20 | H5 | 0.3° | 0.1° |
| C19 | C22 | C23 | H17 | 2.2° | 0.3° |
| C19 | C22 | C27 | H18 | 2.0° | 0.2° |
| C22 | C27 | C26 | H18 | 180.0° | 179.9° |
| C27 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C27 | C26 | N25 | 0.2° | 0.1° |
| C22 | C27 | C26 | H7 | 179.8° | 180.0° |
| C27 | C22 | C23 | H17 | 179.9° | 180.0° |
| C23 | C22 | C27 | C26 | 0.4° | 0.0° |
| C22 | C23 | C24 | H17 | 180.0° | 179.9° |
| C22 | C23 | C24 | N25 | 0.3° | 0.1° |
| C22 | C23 | C24 | H6 | 179.7° | 180.0° |
| C23 | C22 | C27 | H18 | 179.6° | 179.9° |
| C27 | C26 | N25 | H7 | 180.0° | 180.0° |
| C27 | C26 | N25 | C24 | 0.2° | 0.0° |
| C23 | C24 | N25 | C26 | 0.5° | 0.1° |
| C23 | C24 | N25 | H6 | 180.0° | 179.9° |
| C26 | N25 | C24 | H6 | 179.5° | 180.0° |
| N25 | C26 | C27 | H18 | 179.8° | 179.9° |
| C24 | N25 | C26 | H7 | 179.8° | 180.0° |
| N25 | C24 | C23 | H17 | 179.7° | 180.0° |
| H1 | C10 | C11 | H12 | 1.6° | 61.7° |
| H1 | C10 | C11 | H22 | 115.4° | 58.3° |
| H2 | C13 | C14 | H13 | 1.8° | 58.4° |
| H2 | C13 | C14 | H23 | 115.6° | 61.7° |
| H3 | C15 | C16 | H14 | 59.7° | 180.0° |
| H3 | C15 | C16 | H15 | 179.7° | 60.0° |
| H3 | C15 | C16 | H16 | 60.3° | 60.0° |
| H4 | C15 | C16 | H14 | 59.7° | 60.0° |
| H4 | C15 | C16 | H15 | 60.3° | 180.0° |
| H4 | C15 | C16 | H16 | 179.7° | 59.9° |
| H6 | C24 | C23 | H17 | 0.3° | 0.1° |
| H7 | C26 | C27 | H18 | 0.2° | 0.1° |
| H9 | C7 | H10 | H11 | 120.0° | 120.0° |
| H12 | C11 | C10 | H20 | 118.9° | 58.5° |
| H13 | C14 | C13 | H21 | 118.6° | 178.5° |
| H14 | C16 | H15 | H16 | 120.0° | 120.0° |
| H20 | C10 | C11 | H22 | 1.9° | 178.5° |
| H21 | C13 | C14 | H23 | 1.2° | 58.4° |
