CJC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O47 | C28 | doub | 1.22Å | 1.26Å | |
| C27 | C28 | sing | 1.47Å | 1.40Å | |
| C27 | N26 | doub | 1.30Å | 1.34Å | |
| C28 | N29 | sing | 1.35Å | 1.35Å | |
| N26 | C23 | sing | 1.35Å | 1.36Å | |
| N29 | C22 | sing | 1.38Å | 1.33Å | |
| C23 | C22 | doub | 1.41Å | 1.49Å | Aromatic |
| C23 | N24 | sing | 1.34Å | 1.35Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| N24 | C25 | doub | 1.31Å | 1.35Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | S19 | sing | 1.76Å | 1.70Å | |
| N18 | C16 | sing | 1.47Å | 1.45Å | |
| S19 | C10 | sing | 1.76Å | 1.69Å | |
| C15 | C14 | sing | 1.55Å | 1.53Å | |
| C15 | C16 | sing | 1.55Å | 1.53Å | |
| C14 | N13 | sing | 1.48Å | 1.46Å | |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C10 | N9 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | N11 | sing | 1.32Å | 1.35Å | Aromatic |
| N9 | C8 | sing | 1.33Å | 1.35Å | Aromatic |
| N13 | C8 | sing | 1.38Å | 1.40Å | |
| N13 | C17 | sing | 1.48Å | 1.45Å | |
| N11 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | C3 | doub | 1.40Å | 1.50Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.49Å | Aromatic |
| C2 | N1 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.46Å | 1.48Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.48Å | Aromatic |
| C4 | CL1 | sing | 1.74Å | 1.84Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C27 | H1 | sing | 1.08Å | 1.08Å | |
| N29 | H2 | sing | 0.97Å | 1.00Å | |
| C25 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| N18 | H10 | sing | 1.01Å | 1.00Å | |
| N18 | H11 | sing | 1.01Å | 1.00Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O47 | C28 | C27 | 119.9° | 120.5° |
| O47 | C28 | N29 | 118.8° | 120.4° |
| C28 | C27 | N26 | 121.4° | 120.3° |
| C27 | C28 | N29 | 121.3° | 119.1° |
| C28 | C27 | H1 | 119.3° | 119.8° |
| C27 | N26 | C23 | 119.0° | 121.2° |
| N26 | C27 | H1 | 119.3° | 119.9° |
| C28 | N29 | C22 | 119.9° | 118.9° |
| C28 | N29 | H2 | 120.1° | 120.6° |
| N26 | C23 | C22 | 119.4° | 120.2° |
| N26 | C23 | N24 | 121.5° | 119.8° |
| N29 | C22 | C23 | 119.0° | 120.2° |
| N29 | C22 | C21 | 121.8° | 120.4° |
| C22 | N29 | H2 | 120.1° | 120.5° |
| C22 | C23 | N24 | 119.1° | 120.0° |
| C23 | C22 | C21 | 119.1° | 119.4° |
| C23 | N24 | C25 | 120.7° | 121.8° |
| C22 | C21 | C20 | 118.3° | 118.2° |
| C22 | C21 | H4 | 120.9° | 120.9° |
| N24 | C25 | C20 | 122.1° | 121.2° |
| N24 | C25 | H3 | 118.9° | 119.5° |
| C21 | C20 | C25 | 120.6° | 119.3° |
| C21 | C20 | S19 | 121.3° | 120.4° |
| C20 | C21 | H4 | 120.9° | 120.9° |
| C25 | C20 | S19 | 118.1° | 120.3° |
| C20 | C25 | H3 | 118.9° | 119.3° |
| C20 | S19 | C10 | 113.8° | 100.0° |
| N18 | C16 | C15 | 109.7° | 110.3° |
| N18 | C16 | C17 | 109.6° | 110.3° |
| N18 | C16 | H9 | 111.2° | 110.4° |
| C16 | N18 | H10 | 109.5° | 111.0° |
| C16 | N18 | H11 | 109.5° | 111.0° |
| S19 | C10 | N9 | 120.7° | 118.7° |
| S19 | C10 | N11 | 116.0° | 118.8° |
| C14 | C15 | C16 | 108.7° | 102.9° |
| C15 | C14 | N13 | 100.8° | 103.2° |
| C15 | C14 | H5 | 111.6° | 110.7° |
| C15 | C14 | H6 | 111.6° | 110.8° |
| C14 | C15 | H7 | 109.6° | 110.7° |
| C14 | C15 | H8 | 109.7° | 110.7° |
| C15 | C16 | C17 | 105.9° | 105.1° |
| C16 | C15 | H7 | 109.7° | 110.8° |
| C16 | C15 | H8 | 109.7° | 110.7° |
| C15 | C16 | H9 | 110.1° | 110.3° |
| C14 | N13 | C8 | 121.5° | 111.0° |
| C14 | N13 | C17 | 115.3° | 105.8° |
| N13 | C14 | H5 | 111.6° | 110.7° |
| N13 | C14 | H6 | 111.6° | 110.7° |
| C16 | C17 | N13 | 100.5° | 107.1° |
| C17 | C16 | H9 | 110.1° | 110.3° |
| C16 | C17 | H13 | 111.6° | 109.9° |
| C16 | C17 | H14 | 111.7° | 109.9° |
| N9 | C10 | N11 | 123.2° | 122.5° |
| C10 | N9 | C8 | 122.4° | 121.0° |
| C10 | N11 | C2 | 122.3° | 120.7° |
| N9 | C8 | N13 | 117.1° | 120.8° |
| N9 | C8 | C3 | 116.6° | 118.5° |
| C8 | N13 | C17 | 122.3° | 111.0° |
| N13 | C8 | C3 | 126.1° | 120.7° |
| N13 | C17 | H13 | 111.7° | 110.0° |
| N13 | C17 | H14 | 111.7° | 109.9° |
| N11 | C2 | C3 | 117.5° | 118.6° |
| N11 | C2 | N1 | 130.9° | 134.2° |
| C8 | C3 | C2 | 118.0° | 118.8° |
| C8 | C3 | C4 | 142.4° | 135.0° |
| C3 | C2 | N1 | 111.6° | 107.2° |
| C2 | C3 | C4 | 99.6° | 106.2° |
| C2 | N1 | C5 | 113.1° | 109.9° |
| C2 | N1 | H15 | 123.5° | 125.0° |
| C3 | C4 | C5 | 111.1° | 106.8° |
| C3 | C4 | CL1 | 126.2° | 126.6° |
| N1 | C5 | C4 | 104.6° | 109.8° |
| N1 | C5 | C6 | 127.5° | 125.1° |
| C5 | N1 | H15 | 123.4° | 125.0° |
| C5 | C4 | CL1 | 122.6° | 126.6° |
| C4 | C5 | C6 | 127.9° | 125.1° |
| C5 | C6 | C7 | 111.6° | 109.5° |
| C5 | C6 | H16 | 108.9° | 109.5° |
| C5 | C6 | H17 | 109.0° | 109.4° |
| C7 | C6 | H16 | 108.9° | 109.5° |
| C7 | C6 | H17 | 108.9° | 109.5° |
| C6 | C7 | H18 | 109.5° | 109.5° |
| C6 | C7 | H19 | 109.5° | 109.4° |
| C6 | C7 | H20 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 110.5° |
| H7 | C15 | H8 | 109.5° | 110.8° |
| H10 | N18 | H11 | 109.5° | 111.1° |
| H13 | C17 | H14 | 109.5° | 110.1° |
| H16 | C6 | H17 | 109.5° | 109.5° |
| H18 | C7 | H19 | 109.5° | 109.5° |
| H18 | C7 | H20 | 109.5° | 109.5° |
| H19 | C7 | H20 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O47 | C28 | C27 | N29 | 180.0° | 179.7° |
| O47 | C28 | C27 | N26 | 179.9° | 180.0° |
| O47 | C28 | N29 | C22 | 179.8° | 180.0° |
| O47 | C28 | C27 | H1 | 0.1° | 0.0° |
| O47 | C28 | N29 | H2 | 0.2° | 0.0° |
| C28 | C27 | N26 | H1 | 180.0° | 180.0° |
| C28 | C27 | N26 | C23 | 0.1° | 0.0° |
| C27 | C28 | N29 | C22 | 0.2° | 0.3° |
| C27 | C28 | N29 | H2 | 179.8° | 179.7° |
| N26 | C27 | C28 | N29 | 0.1° | 0.3° |
| C27 | N26 | C23 | C22 | 0.2° | 0.2° |
| C27 | N26 | C23 | N24 | 179.8° | 180.0° |
| C28 | N29 | C22 | H2 | 180.0° | 180.0° |
| C28 | N29 | C22 | C23 | 0.3° | 0.1° |
| C28 | N29 | C22 | C21 | 180.0° | 180.0° |
| N29 | C28 | C27 | H1 | 179.9° | 179.7° |
| N26 | C23 | C22 | N29 | 0.3° | 0.2° |
| N26 | C23 | C22 | N24 | 179.7° | 179.7° |
| N26 | C23 | C22 | C21 | 180.0° | 179.7° |
| N26 | C23 | N24 | C25 | 179.9° | 179.7° |
| C23 | N26 | C27 | H1 | 179.9° | 180.0° |
| N29 | C22 | C23 | C21 | 179.7° | 179.9° |
| N29 | C22 | C23 | N24 | 180.0° | 180.0° |
| N29 | C22 | C21 | C20 | 179.9° | 180.0° |
| N29 | C22 | C21 | H4 | 0.1° | 0.1° |
| C22 | C23 | N24 | C25 | 0.5° | 0.0° |
| C23 | C22 | C21 | C20 | 0.4° | 0.1° |
| C23 | C22 | N29 | H2 | 179.7° | 180.0° |
| C23 | C22 | C21 | H4 | 179.6° | 180.0° |
| N24 | C23 | C22 | C21 | 0.3° | 0.0° |
| C23 | N24 | C25 | C20 | 0.8° | 0.0° |
| C23 | N24 | C25 | H3 | 179.3° | 180.0° |
| C22 | C21 | C20 | H4 | 180.0° | 179.9° |
| C22 | C21 | C20 | C25 | 0.7° | 0.0° |
| C22 | C21 | C20 | S19 | 179.3° | 179.9° |
| C21 | C22 | N29 | H2 | 0.0° | 0.0° |
| N24 | C25 | C20 | C21 | 0.9° | 0.0° |
| N24 | C25 | C20 | H3 | 180.0° | 180.0° |
| N24 | C25 | C20 | S19 | 179.5° | 180.0° |
| C21 | C20 | C25 | S19 | 178.6° | 180.0° |
| C21 | C20 | S19 | C10 | 44.4° | 85.1° |
| C21 | C20 | C25 | H3 | 179.2° | 180.0° |
| C25 | C20 | S19 | C10 | 136.9° | 94.8° |
| C25 | C20 | C21 | H4 | 179.3° | 180.0° |
| C20 | S19 | C10 | N9 | 6.6° | 174.8° |
| C20 | S19 | C10 | N11 | 174.2° | 5.0° |
| S19 | C20 | C25 | H3 | 0.5° | 0.0° |
| S19 | C20 | C21 | H4 | 0.7° | 0.0° |
| N18 | C16 | C15 | C14 | 103.2° | 97.0° |
| N18 | C16 | C15 | C17 | 118.2° | 118.9° |
| N18 | C16 | C15 | H9 | 122.7° | 122.2° |
| N18 | C16 | C17 | H9 | 122.7° | 122.2° |
| N18 | C16 | C17 | N13 | 92.3° | 120.1° |
| N18 | C16 | C15 | H7 | 136.9° | 144.7° |
| N18 | C16 | C15 | H8 | 16.6° | 21.3° |
| C16 | N18 | H10 | H11 | 120.0° | 123.9° |
| N18 | C16 | C17 | H13 | 149.2° | 0.7° |
| N18 | C16 | C17 | H14 | 26.3° | 120.5° |
| S19 | C10 | N9 | N11 | 179.1° | 179.8° |
| S19 | C10 | N9 | C8 | 177.2° | 180.0° |
| S19 | C10 | N11 | C2 | 177.8° | 179.8° |
| C14 | C15 | C16 | H7 | 119.8° | 118.3° |
| C14 | C15 | C16 | H8 | 119.9° | 118.3° |
| C15 | C14 | N13 | H5 | 118.6° | 118.5° |
| C15 | C14 | N13 | H6 | 118.6° | 118.6° |
| C14 | C15 | C16 | C17 | 15.0° | 22.0° |
| C15 | C14 | N13 | C8 | 147.8° | 159.7° |
| C15 | C14 | N13 | C17 | 21.8° | 39.2° |
| C15 | C14 | H5 | H6 | 124.0° | 123.1° |
| C14 | C15 | H7 | H8 | 120.3° | 123.2° |
| C14 | C15 | C16 | H9 | 134.0° | 140.8° |
| C16 | C15 | C14 | N13 | 2.7° | 37.4° |
| C15 | C16 | C17 | H9 | 119.0° | 118.9° |
| C15 | C16 | C17 | N13 | 26.0° | 1.2° |
| C16 | C15 | C14 | H5 | 121.3° | 155.9° |
| C16 | C15 | C14 | H6 | 115.9° | 81.1° |
| C16 | C15 | H7 | H8 | 120.4° | 123.3° |
| C15 | C16 | N18 | H10 | 180.0° | 61.4° |
| C15 | C16 | N18 | H11 | 60.0° | 62.5° |
| C15 | C16 | C17 | H13 | 92.6° | 118.2° |
| C15 | C16 | C17 | H14 | 144.5° | 120.6° |
| C14 | N13 | C17 | C16 | 31.0° | 25.3° |
| C14 | N13 | C8 | N9 | 11.1° | 52.8° |
| C14 | N13 | C8 | C17 | 168.9° | 117.4° |
| C14 | N13 | C8 | C3 | 174.5° | 127.2° |
| N13 | C14 | H5 | H6 | 124.0° | 123.0° |
| N13 | C14 | C15 | H7 | 122.6° | 81.0° |
| N13 | C14 | C15 | H8 | 117.2° | 155.8° |
| C14 | N13 | C17 | H13 | 87.5° | 94.0° |
| C14 | N13 | C17 | H14 | 149.6° | 144.7° |
| C16 | C17 | N13 | C8 | 138.5° | 145.8° |
| C16 | C17 | N13 | H13 | 118.5° | 119.3° |
| C16 | C17 | N13 | H14 | 118.5° | 119.3° |
| C17 | C16 | C15 | H7 | 104.8° | 96.4° |
| C17 | C16 | C15 | H8 | 134.9° | 140.3° |
| C17 | C16 | N18 | H10 | 64.1° | 177.2° |
| C17 | C16 | N18 | H11 | 175.9° | 53.2° |
| C16 | C17 | H13 | H14 | 124.1° | 121.1° |
| C10 | N9 | C8 | N13 | 177.0° | 180.0° |
| N9 | C10 | N11 | C2 | 1.3° | 0.5° |
| C10 | N9 | C8 | C3 | 2.0° | 0.0° |
| N11 | C10 | N9 | C8 | 1.9° | 0.2° |
| C10 | N11 | C2 | C3 | 1.0° | 0.4° |
| C10 | N11 | C2 | N1 | 179.8° | 179.8° |
| N9 | C8 | N13 | C3 | 174.4° | 180.0° |
| N9 | C8 | N13 | C17 | 157.8° | 64.6° |
| N9 | C8 | C3 | C2 | 1.7° | 0.1° |
| N9 | C8 | C3 | C4 | 179.5° | 180.0° |
| N13 | C8 | C3 | C2 | 176.2° | 180.0° |
| N13 | C8 | C3 | C4 | 6.1° | 0.1° |
| C8 | N13 | C14 | H5 | 29.2° | 81.8° |
| C8 | N13 | C14 | H6 | 93.6° | 41.1° |
| C8 | N13 | C17 | H13 | 103.0° | 26.5° |
| C8 | N13 | C17 | H14 | 19.9° | 94.8° |
| C17 | N13 | C8 | C3 | 16.6° | 115.4° |
| C17 | N13 | C14 | H5 | 140.4° | 157.7° |
| C17 | N13 | C14 | H6 | 96.8° | 79.4° |
| N13 | C17 | C16 | H9 | 145.0° | 117.7° |
| N13 | C17 | H13 | H14 | 124.2° | 121.3° |
| N11 | C2 | C3 | C8 | 1.2° | 0.2° |
| N11 | C2 | C3 | N1 | 179.4° | 179.8° |
| N11 | C2 | C3 | C4 | 179.8° | 179.8° |
| N11 | C2 | N1 | C5 | 179.6° | 179.7° |
| N11 | C2 | N1 | H15 | 0.4° | 0.2° |
| C8 | C3 | C2 | C4 | 178.6° | 179.9° |
| C8 | C3 | C2 | N1 | 179.4° | 180.0° |
| C8 | C3 | C4 | C5 | 178.2° | 179.9° |
| C8 | C3 | C4 | CL1 | 0.7° | 0.1° |
| C3 | C2 | N1 | C5 | 1.2° | 0.1° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | CL1 | 177.3° | 180.0° |
| C3 | C2 | N1 | H15 | 178.9° | 180.0° |
| N1 | C2 | C3 | C4 | 0.8° | 0.1° |
| C2 | N1 | C5 | H15 | 180.0° | 179.9° |
| C2 | N1 | C5 | C4 | 0.9° | 0.1° |
| C2 | N1 | C5 | C6 | 180.0° | 180.0° |
| C3 | C4 | C5 | N1 | 0.4° | 0.0° |
| C3 | C4 | C5 | CL1 | 177.6° | 180.0° |
| C3 | C4 | C5 | C6 | 179.4° | 180.0° |
| N1 | C5 | C4 | C6 | 179.1° | 180.0° |
| N1 | C5 | C4 | CL1 | 178.0° | 179.9° |
| N1 | C5 | C6 | C7 | 35.9° | 95.0° |
| N1 | C5 | C6 | H16 | 156.2° | 25.0° |
| N1 | C5 | C6 | H17 | 84.4° | 145.0° |
| C4 | C5 | C6 | C7 | 145.3° | 85.0° |
| C4 | C5 | N1 | H15 | 179.1° | 180.0° |
| C4 | C5 | C6 | H16 | 25.0° | 155.0° |
| C4 | C5 | C6 | H17 | 94.4° | 35.0° |
| CL1 | C4 | C5 | C6 | 3.0° | 0.0° |
| C5 | C6 | C7 | H16 | 120.3° | 120.0° |
| C5 | C6 | C7 | H17 | 120.3° | 119.9° |
| C6 | C5 | N1 | H15 | 0.0° | 0.0° |
| C5 | C6 | H16 | H17 | 119.1° | 119.9° |
| C5 | C6 | C7 | H18 | 180.0° | 59.9° |
| C5 | C6 | C7 | H19 | 60.0° | 60.0° |
| C5 | C6 | C7 | H20 | 60.0° | 180.0° |
| C7 | C6 | H16 | H17 | 119.0° | 120.1° |
| C6 | C7 | H18 | H19 | 120.0° | 120.0° |
| C6 | C7 | H18 | H20 | 120.0° | 120.1° |
| C6 | C7 | H19 | H20 | 120.0° | 120.0° |
| H5 | C14 | C15 | H7 | 118.8° | 37.5° |
| H5 | C14 | C15 | H8 | 1.4° | 85.7° |
| H6 | C14 | C15 | H7 | 4.0° | 160.5° |
| H6 | C14 | C15 | H8 | 124.2° | 37.2° |
| H7 | C15 | C16 | H9 | 14.2° | 22.5° |
| H8 | C15 | C16 | H9 | 106.1° | 100.8° |
| H9 | C16 | N18 | H10 | 57.9° | 60.7° |
| H9 | C16 | N18 | H11 | 62.1° | 175.4° |
| H9 | C16 | C17 | H13 | 26.5° | 122.9° |
| H9 | C16 | C17 | H14 | 96.4° | 1.7° |
| H16 | C6 | C7 | H18 | 59.7° | 180.0° |
| H16 | C6 | C7 | H19 | 179.7° | 60.0° |
| H16 | C6 | C7 | H20 | 60.3° | 60.0° |
| H17 | C6 | C7 | H18 | 59.7° | 60.0° |
| H17 | C6 | C7 | H19 | 60.3° | 180.0° |
| H17 | C6 | C7 | H20 | 179.7° | 60.1° |
| H18 | C7 | H19 | H20 | 120.0° | 120.0° |
