1DN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | S23 | sing | 1.76Å | 1.73Å | Aromatic |
| C24 | C25 | doub | 1.34Å | 1.40Å | Aromatic |
| S23 | C22 | sing | 1.76Å | 1.72Å | Aromatic |
| C25 | N26 | sing | 1.31Å | 1.38Å | Aromatic |
| N26 | C22 | doub | 1.30Å | 1.35Å | Aromatic |
| C22 | C17 | sing | 1.47Å | 1.49Å | |
| N16 | C17 | doub | 1.31Å | 1.35Å | Aromatic |
| N16 | C15 | sing | 1.35Å | 1.36Å | Aromatic |
| C17 | N13 | sing | 1.37Å | 1.33Å | Aromatic |
| C15 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.50Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| N13 | C14 | sing | 1.38Å | 1.34Å | Aromatic |
| N13 | C9 | sing | 1.40Å | 1.35Å | |
| C14 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C30 | O29 | sing | 1.43Å | 1.43Å | |
| C20 | O29 | sing | 1.36Å | 1.38Å | |
| C20 | C19 | doub | 1.40Å | 1.49Å | Aromatic |
| N4 | C5 | doub | 1.34Å | 1.36Å | Aromatic |
| N4 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.48Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| N12 | C3 | sing | 1.38Å | 1.36Å | |
| C3 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C19 | O27 | sing | 1.36Å | 1.38Å | |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.42Å | 1.49Å | Aromatic |
| N2 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | N11 | sing | 1.38Å | 1.35Å | |
| O27 | C28 | sing | 1.43Å | 1.43Å | |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| N12 | H2 | sing | 0.97Å | 1.00Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å | |
| N11 | H7 | sing | 0.97Å | 1.00Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C30 | H11 | sing | 1.09Å | 1.10Å | |
| C30 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S23 | C24 | C25 | 106.9° | 108.2° |
| C24 | S23 | C22 | 92.2° | 89.8° |
| S23 | C24 | H9 | 126.5° | 125.9° |
| C24 | C25 | N26 | 117.1° | 115.8° |
| C24 | C25 | H8 | 121.5° | 122.1° |
| C25 | C24 | H9 | 126.5° | 125.9° |
| S23 | C22 | N26 | 113.0° | 109.0° |
| S23 | C22 | C17 | 121.3° | 125.5° |
| C25 | N26 | C22 | 110.7° | 117.1° |
| N26 | C25 | H8 | 121.5° | 122.1° |
| N26 | C22 | C17 | 125.6° | 125.5° |
| C22 | C17 | N16 | 119.8° | 125.1° |
| C22 | C17 | N13 | 127.3° | 125.2° |
| C17 | N16 | C15 | 105.7° | 109.7° |
| N16 | C17 | N13 | 112.9° | 109.6° |
| N16 | C15 | C21 | 132.1° | 133.2° |
| N16 | C15 | C14 | 107.8° | 107.3° |
| C17 | N13 | C14 | 109.5° | 107.1° |
| C17 | N13 | C9 | 129.3° | 126.4° |
| C21 | C15 | C14 | 120.1° | 119.5° |
| C15 | C21 | C20 | 120.0° | 119.8° |
| C15 | C21 | H10 | 120.0° | 120.1° |
| C15 | C14 | N13 | 104.0° | 106.2° |
| C15 | C14 | C18 | 120.1° | 120.0° |
| C21 | C20 | O29 | 120.8° | 119.8° |
| C21 | C20 | C19 | 120.0° | 120.4° |
| C20 | C21 | H10 | 120.0° | 120.1° |
| C14 | N13 | C9 | 121.1° | 126.4° |
| N13 | C14 | C18 | 135.8° | 133.8° |
| N13 | C9 | C10 | 124.4° | 119.6° |
| N13 | C9 | C8 | 119.5° | 119.7° |
| C14 | C18 | C19 | 119.6° | 119.9° |
| C14 | C18 | H14 | 120.2° | 120.0° |
| C9 | C10 | C5 | 122.3° | 119.4° |
| C10 | C9 | C8 | 116.0° | 120.7° |
| C9 | C10 | H3 | 118.8° | 120.3° |
| C10 | C5 | N4 | 123.1° | 121.8° |
| C10 | C5 | C6 | 119.0° | 119.4° |
| C5 | C10 | H3 | 118.9° | 120.3° |
| C9 | C8 | C7 | 125.2° | 120.8° |
| C9 | C8 | H4 | 117.4° | 119.6° |
| C30 | O29 | C20 | 121.3° | 117.0° |
| O29 | C30 | H11 | 109.5° | 109.4° |
| O29 | C30 | H12 | 109.5° | 109.4° |
| O29 | C30 | H13 | 109.5° | 109.5° |
| O29 | C20 | C19 | 119.3° | 119.8° |
| C20 | C19 | C18 | 120.2° | 120.3° |
| C20 | C19 | O27 | 118.6° | 119.8° |
| C5 | N4 | C3 | 121.8° | 120.4° |
| N4 | C5 | C6 | 117.9° | 118.8° |
| N4 | C3 | N12 | 118.6° | 118.6° |
| N4 | C3 | N2 | 122.8° | 122.7° |
| C5 | C6 | C7 | 119.0° | 119.9° |
| C5 | C6 | C1 | 117.9° | 118.3° |
| C8 | C7 | C6 | 118.6° | 119.8° |
| C7 | C8 | H4 | 117.4° | 119.6° |
| C8 | C7 | H5 | 120.7° | 120.1° |
| C18 | C19 | O27 | 121.2° | 119.9° |
| C19 | C18 | H14 | 120.2° | 120.1° |
| N12 | C3 | N2 | 118.6° | 118.7° |
| C3 | N12 | H1 | 109.5° | 119.9° |
| C3 | N12 | H2 | 109.4° | 120.0° |
| C3 | N2 | C1 | 121.6° | 121.5° |
| C19 | O27 | C28 | 121.5° | 117.0° |
| C7 | C6 | C1 | 123.1° | 121.9° |
| C6 | C7 | H5 | 120.7° | 120.1° |
| C6 | C1 | N2 | 118.0° | 118.4° |
| C6 | C1 | N11 | 120.7° | 120.8° |
| N2 | C1 | N11 | 121.2° | 120.8° |
| C1 | N11 | H6 | 109.5° | 120.0° |
| C1 | N11 | H7 | 109.5° | 120.0° |
| O27 | C28 | H15 | 109.5° | 109.5° |
| O27 | C28 | H16 | 109.5° | 109.5° |
| O27 | C28 | H17 | 109.5° | 109.5° |
| H1 | N12 | H2 | 109.5° | 120.0° |
| H6 | N11 | H7 | 109.5° | 120.0° |
| H11 | C30 | H12 | 109.5° | 109.5° |
| H11 | C30 | H13 | 109.5° | 109.4° |
| H12 | C30 | H13 | 109.4° | 109.6° |
| H15 | C28 | H16 | 109.5° | 109.5° |
| H15 | C28 | H17 | 109.5° | 109.4° |
| H16 | C28 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S23 | C24 | C25 | H9 | 180.0° | 179.7° |
| S23 | C24 | C25 | N26 | 0.0° | 0.2° |
| C24 | S23 | C22 | N26 | 1.1° | 0.3° |
| C24 | S23 | C22 | C17 | 178.4° | 179.9° |
| S23 | C24 | C25 | H8 | 180.0° | 179.7° |
| C25 | C24 | S23 | C22 | 0.6° | 0.3° |
| C24 | C25 | N26 | H8 | 180.0° | 180.0° |
| C24 | C25 | N26 | C22 | 0.7° | 0.0° |
| S23 | C22 | N26 | C25 | 1.2° | 0.2° |
| S23 | C22 | N26 | C17 | 177.3° | 179.8° |
| S23 | C22 | C17 | N16 | 14.4° | 179.7° |
| S23 | C22 | C17 | N13 | 165.2° | 0.2° |
| C22 | S23 | C24 | H9 | 179.4° | 180.0° |
| C25 | N26 | C22 | C17 | 178.4° | 180.0° |
| N26 | C25 | C24 | H9 | 180.0° | 179.9° |
| N26 | C22 | C17 | N16 | 168.5° | 0.1° |
| N26 | C22 | C17 | N13 | 11.8° | 180.0° |
| C22 | N26 | C25 | H8 | 179.3° | 179.9° |
| C22 | C17 | N16 | N13 | 179.7° | 180.0° |
| C22 | C17 | N16 | C15 | 178.8° | 180.0° |
| C22 | C17 | N13 | C14 | 177.9° | 180.0° |
| C22 | C17 | N13 | C9 | 2.9° | 0.3° |
| C17 | N16 | C15 | C21 | 179.6° | 179.9° |
| C17 | N16 | C15 | C14 | 0.3° | 0.0° |
| N16 | C17 | N13 | C14 | 1.8° | 0.0° |
| N16 | C17 | N13 | C9 | 176.8° | 179.8° |
| C15 | N16 | C17 | N13 | 0.9° | 0.0° |
| N16 | C15 | C21 | C14 | 179.9° | 180.0° |
| N16 | C15 | C21 | C20 | 179.9° | 179.9° |
| N16 | C15 | C14 | N13 | 1.3° | 0.0° |
| N16 | C15 | C14 | C18 | 179.8° | 179.9° |
| N16 | C15 | C21 | H10 | 0.1° | 0.1° |
| C17 | N13 | C14 | C15 | 1.8° | 0.0° |
| C17 | N13 | C14 | C9 | 175.5° | 179.8° |
| C17 | N13 | C14 | C18 | 180.0° | 179.9° |
| C17 | N13 | C9 | C10 | 116.0° | 64.7° |
| C17 | N13 | C9 | C8 | 67.2° | 115.3° |
| C15 | C21 | C20 | H10 | 180.0° | 180.0° |
| C21 | C15 | C14 | N13 | 178.7° | 179.9° |
| C21 | C15 | C14 | C18 | 0.1° | 0.0° |
| C15 | C21 | C20 | O29 | 180.0° | 180.0° |
| C15 | C21 | C20 | C19 | 0.1° | 0.0° |
| C14 | C15 | C21 | C20 | 0.0° | 0.0° |
| C15 | C14 | N13 | C18 | 178.2° | 179.9° |
| C15 | C14 | N13 | C9 | 177.3° | 179.8° |
| C15 | C14 | C18 | C19 | 0.3° | 0.0° |
| C14 | C15 | C21 | H10 | 180.0° | 180.0° |
| C15 | C14 | C18 | H14 | 179.7° | 180.0° |
| C21 | C20 | O29 | C30 | 29.7° | 0.1° |
| C21 | C20 | O29 | C19 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C21 | C20 | C19 | O27 | 179.9° | 179.9° |
| C14 | N13 | C9 | C10 | 69.4° | 115.1° |
| C14 | N13 | C9 | C8 | 107.4° | 65.0° |
| N13 | C14 | C18 | C19 | 178.3° | 179.9° |
| N13 | C14 | C18 | H14 | 1.7° | 0.2° |
| C9 | N13 | C14 | C18 | 4.5° | 0.1° |
| N13 | C9 | C10 | C8 | 176.9° | 180.0° |
| N13 | C9 | C10 | C5 | 177.7° | 180.0° |
| N13 | C9 | C8 | C7 | 178.0° | 179.9° |
| N13 | C9 | C10 | H3 | 2.3° | 0.0° |
| N13 | C9 | C8 | H4 | 2.0° | 0.1° |
| C14 | C18 | C19 | C20 | 0.4° | 0.0° |
| C14 | C18 | C19 | H14 | 180.0° | 179.9° |
| C14 | C18 | C19 | O27 | 180.0° | 179.9° |
| C9 | C10 | C5 | H3 | 180.0° | 180.0° |
| C9 | C10 | C5 | N4 | 179.3° | 180.0° |
| C9 | C10 | C5 | C6 | 0.4° | 0.0° |
| C10 | C9 | C8 | C7 | 0.9° | 0.1° |
| C10 | C9 | C8 | H4 | 179.1° | 179.9° |
| C5 | C10 | C9 | C8 | 0.8° | 0.0° |
| C10 | C5 | N4 | C6 | 179.6° | 179.9° |
| C10 | C5 | N4 | C3 | 179.9° | 179.9° |
| C10 | C5 | C6 | C7 | 0.1° | 0.0° |
| C10 | C5 | C6 | C1 | 179.9° | 179.8° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.5° | 0.1° |
| C8 | C9 | C10 | H3 | 179.2° | 180.0° |
| C9 | C8 | C7 | H5 | 179.5° | 180.0° |
| C30 | O29 | C20 | C19 | 150.2° | 179.9° |
| O29 | C30 | H11 | H12 | 120.0° | 120.0° |
| O29 | C30 | H11 | H13 | 120.0° | 119.9° |
| O29 | C30 | H12 | H13 | 120.0° | 120.0° |
| O29 | C20 | C19 | C18 | 179.8° | 180.0° |
| O29 | C20 | C19 | O27 | 0.2° | 0.1° |
| O29 | C20 | C21 | H10 | 0.0° | 0.0° |
| C20 | O29 | C30 | H11 | 180.0° | 60.1° |
| C20 | O29 | C30 | H12 | 60.0° | 59.9° |
| C20 | O29 | C30 | H13 | 60.0° | 180.0° |
| C20 | C19 | C18 | O27 | 179.6° | 179.9° |
| C20 | C19 | O27 | C28 | 159.9° | 180.0° |
| C19 | C20 | C21 | H10 | 179.9° | 180.0° |
| C20 | C19 | C18 | H14 | 179.6° | 180.0° |
| C5 | N4 | C3 | N12 | 179.4° | 179.9° |
| C5 | N4 | C3 | N2 | 0.1° | 0.3° |
| N4 | C5 | C6 | C7 | 179.8° | 180.0° |
| N4 | C5 | C6 | C1 | 0.4° | 0.2° |
| N4 | C5 | C10 | H3 | 0.8° | 0.1° |
| C3 | N4 | C5 | C6 | 0.5° | 0.0° |
| N4 | C3 | N12 | N2 | 179.3° | 179.7° |
| N4 | C3 | N2 | C1 | 0.8° | 0.3° |
| N4 | C3 | N12 | H1 | 0.0° | 179.7° |
| N4 | C3 | N12 | H2 | 120.0° | 0.6° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | C1 | 179.8° | 179.7° |
| C5 | C6 | C1 | N2 | 0.2° | 0.2° |
| C5 | C6 | C1 | N11 | 179.8° | 179.8° |
| C6 | C5 | C10 | H3 | 179.6° | 180.0° |
| C5 | C6 | C7 | H5 | 179.9° | 180.0° |
| C8 | C7 | C6 | H5 | 180.0° | 179.9° |
| C8 | C7 | C6 | C1 | 179.9° | 179.8° |
| C18 | C19 | O27 | C28 | 20.6° | 0.1° |
| N12 | C3 | N2 | C1 | 180.0° | 180.0° |
| C3 | N12 | H1 | H2 | 120.0° | 179.7° |
| C3 | N2 | C1 | C6 | 0.8° | 0.0° |
| C3 | N2 | C1 | N11 | 179.2° | 180.0° |
| N2 | C3 | N12 | H1 | 179.3° | 0.0° |
| N2 | C3 | N12 | H2 | 60.7° | 179.7° |
| O27 | C19 | C18 | H14 | 0.0° | 0.0° |
| C19 | O27 | C28 | H15 | 180.0° | 60.0° |
| C19 | O27 | C28 | H16 | 60.0° | 60.0° |
| C19 | O27 | C28 | H17 | 60.0° | 180.0° |
| C7 | C6 | C1 | N2 | 179.6° | 180.0° |
| C7 | C6 | C1 | N11 | 0.4° | 0.0° |
| C6 | C7 | C8 | H4 | 179.5° | 180.0° |
| C6 | C1 | N2 | N11 | 180.0° | 180.0° |
| C1 | C6 | C7 | H5 | 0.1° | 0.3° |
| C6 | C1 | N11 | H6 | 180.0° | 180.0° |
| C6 | C1 | N11 | H7 | 60.0° | 0.0° |
| N2 | C1 | N11 | H6 | 0.0° | 0.0° |
| N2 | C1 | N11 | H7 | 120.0° | 180.0° |
| C1 | N11 | H6 | H7 | 120.0° | 180.0° |
| O27 | C28 | H15 | H16 | 120.0° | 120.0° |
| O27 | C28 | H15 | H17 | 120.0° | 120.0° |
| O27 | C28 | H16 | H17 | 120.0° | 120.0° |
| H4 | C8 | C7 | H5 | 0.5° | 0.2° |
| H8 | C25 | C24 | H9 | 0.0° | 0.0° |
| H11 | C30 | H12 | H13 | 120.0° | 120.0° |
| H15 | C28 | H16 | H17 | 120.0° | 120.0° |
