OFT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.50Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.47Å | |
| C3 | N9 | sing | 1.39Å | 1.36Å | |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.47Å | |
| C8 | C10 | doub | 1.39Å | 1.49Å | |
| N9 | C8 | sing | 1.37Å | 1.35Å | |
| C10 | C11 | sing | 1.48Å | 1.47Å | |
| C10 | C14 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.40Å | 1.50Å | Aromatic |
| C12 | N13 | sing | 1.39Å | 1.36Å | |
| C12 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | N13 | sing | 1.34Å | 1.34Å | |
| C15 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| O19 | C14 | doub | 1.22Å | 1.28Å | |
| N20 | C7 | doub | 1.31Å | 1.36Å | |
| O21 | N20 | sing | 1.42Å | 1.39Å | |
| S22 | C16 | sing | 1.76Å | 1.60Å | |
| S22 | O23 | doub | 1.42Å | 1.43Å | |
| S22 | O24 | doub | 1.42Å | 1.44Å | |
| N25 | S22 | sing | 1.66Å | 1.54Å | |
| C26 | N25 | sing | 1.47Å | 1.47Å | |
| C27 | C26 | sing | 1.53Å | 1.51Å | |
| C28 | N25 | sing | 1.47Å | 1.47Å | |
| C29 | C28 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| O21 | H10 | sing | 0.97Å | 0.95Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H151 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 122.3° | 120.3° |
| C1 | C2 | C7 | 134.0° | 132.8° |
| C2 | C1 | C6 | 117.3° | 119.8° |
| C2 | C1 | H1 | 121.3° | 120.1° |
| C3 | C2 | C7 | 103.7° | 106.9° |
| C2 | C3 | N9 | 110.6° | 109.6° |
| C2 | C3 | C4 | 117.1° | 119.1° |
| C2 | C7 | C8 | 105.3° | 105.0° |
| C2 | C7 | N20 | 127.4° | 127.5° |
| N9 | C3 | C4 | 132.2° | 131.4° |
| C3 | N9 | C8 | 109.3° | 111.1° |
| C3 | N9 | HN9 | 125.4° | 124.4° |
| C3 | C4 | C5 | 119.7° | 120.2° |
| C3 | C4 | H4 | 120.1° | 119.9° |
| C4 | C5 | C6 | 122.1° | 120.6° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | H5 | 119.0° | 119.7° |
| C1 | C6 | C5 | 121.4° | 120.0° |
| C6 | C1 | H1 | 121.3° | 120.1° |
| C1 | C6 | H6 | 119.3° | 120.0° |
| C6 | C5 | H5 | 119.0° | 119.6° |
| C5 | C6 | H6 | 119.3° | 120.0° |
| C7 | C8 | C10 | 126.9° | 126.3° |
| C7 | C8 | N9 | 111.2° | 107.5° |
| C8 | C7 | N20 | 127.4° | 127.5° |
| C10 | C8 | N9 | 121.9° | 126.3° |
| C8 | C10 | C11 | 130.9° | 127.4° |
| C8 | C10 | C14 | 124.1° | 127.5° |
| C8 | N9 | HN9 | 125.4° | 124.5° |
| C11 | C10 | C14 | 105.0° | 105.1° |
| C10 | C11 | C12 | 103.1° | 106.4° |
| C10 | C11 | C15 | 135.1° | 133.3° |
| C10 | C14 | N13 | 112.3° | 108.0° |
| C10 | C14 | O19 | 123.1° | 125.9° |
| C11 | C12 | N13 | 111.3° | 109.1° |
| C11 | C12 | C18 | 116.9° | 119.1° |
| C12 | C11 | C15 | 121.8° | 120.3° |
| N13 | C12 | C18 | 131.8° | 131.8° |
| C12 | N13 | C14 | 108.3° | 111.4° |
| C12 | N13 | HN13 | 125.9° | 124.3° |
| C12 | C18 | C17 | 119.9° | 120.1° |
| C12 | C18 | H18 | 120.1° | 120.0° |
| N13 | C14 | O19 | 124.6° | 126.0° |
| C14 | N13 | HN13 | 125.9° | 124.3° |
| C11 | C15 | C16 | 118.1° | 119.7° |
| C11 | C15 | H15 | 120.9° | 120.1° |
| C15 | C16 | C17 | 120.6° | 120.1° |
| C15 | C16 | S22 | 122.3° | 119.9° |
| C16 | C15 | H15 | 120.9° | 120.2° |
| C16 | C17 | C18 | 122.7° | 120.6° |
| C17 | C16 | S22 | 117.2° | 120.0° |
| C16 | C17 | H17 | 118.7° | 119.7° |
| C18 | C17 | H17 | 118.7° | 119.7° |
| C17 | C18 | H18 | 120.0° | 119.9° |
| C7 | N20 | O21 | 121.8° | 120.0° |
| N20 | O21 | H10 | 109.5° | 114.1° |
| C16 | S22 | O23 | 107.6° | 106.4° |
| C16 | S22 | O24 | 107.9° | 106.4° |
| C16 | S22 | N25 | 114.6° | 107.2° |
| O23 | S22 | O24 | 108.0° | 123.2° |
| O23 | S22 | N25 | 108.5° | 106.4° |
| O24 | S22 | N25 | 110.0° | 106.4° |
| S22 | N25 | C26 | 119.2° | 120.0° |
| S22 | N25 | C28 | 119.8° | 120.0° |
| N25 | C26 | C27 | 115.1° | 109.5° |
| C26 | N25 | C28 | 120.9° | 120.0° |
| N25 | C26 | H26 | 107.7° | 109.5° |
| N25 | C26 | H12 | 107.6° | 109.5° |
| C27 | C26 | H26 | 107.6° | 109.5° |
| C27 | C26 | H12 | 107.6° | 109.5° |
| C26 | C27 | H27 | 109.5° | 109.4° |
| C26 | C27 | H27A | 109.5° | 109.5° |
| C26 | C27 | H151 | 109.5° | 109.5° |
| N25 | C28 | C29 | 112.5° | 109.5° |
| N25 | C28 | H28 | 108.5° | 109.5° |
| N25 | C28 | H28A | 108.5° | 109.5° |
| C29 | C28 | H28 | 108.5° | 109.4° |
| C29 | C28 | H28A | 108.4° | 109.5° |
| C28 | C29 | H29 | 109.5° | 109.5° |
| C28 | C29 | H29A | 109.4° | 109.5° |
| C28 | C29 | H29B | 109.4° | 109.4° |
| H26 | C26 | H12 | 111.2° | 109.5° |
| H27 | C27 | H27A | 109.4° | 109.5° |
| H27 | C27 | H151 | 109.5° | 109.4° |
| H27A | C27 | H151 | 109.5° | 109.5° |
| H28 | C28 | H28A | 110.5° | 109.5° |
| H29 | C29 | H29A | 109.5° | 109.5° |
| H29 | C29 | H29B | 109.4° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.9° | 179.9° |
| C1 | C2 | C3 | N9 | 179.8° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 0.2° | 0.6° |
| C1 | C2 | C7 | C8 | 180.0° | 180.0° |
| C1 | C2 | C7 | N20 | 0.4° | 0.1° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C2 | C3 | N9 | C4 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.2° |
| C3 | C2 | C7 | C8 | 0.1° | 0.1° |
| C2 | C3 | N9 | C8 | 0.4° | 0.0° |
| C3 | C2 | C7 | N20 | 179.5° | 180.0° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C2 | C3 | N9 | HN9 | 179.6° | 179.9° |
| C7 | C2 | C3 | N9 | 0.3° | 0.0° |
| C7 | C2 | C3 | C4 | 179.9° | 180.0° |
| C7 | C2 | C1 | C6 | 179.9° | 179.7° |
| C2 | C7 | C8 | N20 | 179.6° | 179.9° |
| C2 | C7 | C8 | C10 | 179.8° | 180.0° |
| C2 | C7 | C8 | N9 | 0.1° | 0.1° |
| C2 | C7 | N20 | O21 | 0.2° | 0.1° |
| C7 | C2 | C1 | H1 | 0.1° | 0.1° |
| N9 | C3 | C4 | C5 | 179.7° | 180.0° |
| C3 | N9 | C8 | C7 | 0.3° | 0.1° |
| C3 | N9 | C8 | C10 | 179.9° | 180.0° |
| C3 | N9 | C8 | HN9 | 180.0° | 179.9° |
| N9 | C3 | C4 | H4 | 0.3° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | N9 | C8 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | N9 | HN9 | 0.1° | 0.1° |
| C4 | C5 | C6 | C1 | 0.2° | 0.6° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C5 | C6 | C1 | H1 | 179.8° | 179.6° |
| C6 | C5 | C4 | H4 | 179.8° | 179.7° |
| C7 | C8 | C10 | N9 | 179.7° | 179.9° |
| C7 | C8 | C10 | C11 | 0.7° | 11.5° |
| C7 | C8 | C10 | C14 | 179.7° | 168.3° |
| C8 | C7 | N20 | O21 | 179.7° | 180.0° |
| C7 | C8 | N9 | HN9 | 179.7° | 180.0° |
| C8 | C10 | C11 | C14 | 179.7° | 179.8° |
| C8 | C10 | C11 | C12 | 179.4° | 179.9° |
| C8 | C10 | C14 | N13 | 179.3° | 179.8° |
| C8 | C10 | C11 | C15 | 0.7° | 0.1° |
| C8 | C10 | C14 | O19 | 0.1° | 0.0° |
| C10 | C8 | C7 | N20 | 0.6° | 0.1° |
| C10 | C8 | N9 | HN9 | 0.1° | 0.1° |
| N9 | C8 | C10 | C11 | 179.6° | 168.6° |
| N9 | C8 | C10 | C14 | 0.0° | 11.7° |
| N9 | C8 | C7 | N20 | 179.7° | 180.0° |
| C10 | C11 | C12 | C15 | 179.9° | 180.0° |
| C10 | C11 | C12 | N13 | 0.1° | 0.0° |
| C10 | C11 | C12 | C18 | 180.0° | 180.0° |
| C11 | C10 | C14 | N13 | 0.4° | 0.4° |
| C10 | C11 | C15 | C16 | 179.9° | 180.0° |
| C11 | C10 | C14 | O19 | 179.7° | 179.8° |
| C10 | C11 | C15 | H15 | 0.1° | 0.1° |
| C14 | C10 | C11 | C12 | 0.3° | 0.2° |
| C10 | C14 | N13 | C12 | 0.4° | 0.5° |
| C10 | C14 | N13 | O19 | 179.2° | 179.8° |
| C14 | C10 | C11 | C15 | 179.6° | 179.7° |
| C10 | C14 | N13 | HN13 | 179.6° | 179.8° |
| C11 | C12 | N13 | C18 | 179.9° | 180.0° |
| C11 | C12 | N13 | C14 | 0.2° | 0.3° |
| C12 | C11 | C15 | C16 | 0.2° | 0.0° |
| C11 | C12 | C18 | C17 | 0.1° | 0.0° |
| C11 | C12 | N13 | HN13 | 179.8° | 180.0° |
| C12 | C11 | C15 | H15 | 179.8° | 180.0° |
| C11 | C12 | C18 | H18 | 179.9° | 180.0° |
| C12 | N13 | C14 | HN13 | 180.0° | 179.7° |
| N13 | C12 | C11 | C15 | 179.8° | 180.0° |
| N13 | C12 | C18 | C17 | 179.8° | 180.0° |
| C12 | N13 | C14 | O19 | 179.6° | 179.7° |
| N13 | C12 | C18 | H18 | 0.2° | 0.0° |
| C18 | C12 | N13 | C14 | 179.7° | 179.7° |
| C18 | C12 | C11 | C15 | 0.1° | 0.0° |
| C12 | C18 | C17 | C16 | 0.3° | 0.0° |
| C12 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C12 | N13 | HN13 | 0.3° | 0.0° |
| C12 | C18 | C17 | H17 | 179.7° | 180.0° |
| C11 | C15 | C16 | H15 | 180.0° | 179.9° |
| C11 | C15 | C16 | C17 | 0.4° | 0.1° |
| C11 | C15 | C16 | S22 | 179.9° | 180.0° |
| C15 | C16 | C17 | S22 | 179.5° | 179.9° |
| C15 | C16 | C17 | C18 | 0.4° | 0.1° |
| C15 | C16 | S22 | O23 | 96.4° | 156.5° |
| C15 | C16 | S22 | O24 | 147.3° | 23.6° |
| C15 | C16 | S22 | N25 | 24.4° | 90.0° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C17 | C16 | S22 | O23 | 83.1° | 23.6° |
| C17 | C16 | S22 | O24 | 33.2° | 156.5° |
| C17 | C16 | S22 | N25 | 156.1° | 90.0° |
| C17 | C16 | C15 | H15 | 179.6° | 180.0° |
| C16 | C17 | C18 | H18 | 179.7° | 180.0° |
| C18 | C17 | C16 | S22 | 180.0° | 180.0° |
| O19 | C14 | N13 | HN13 | 0.4° | 0.0° |
| C7 | N20 | O21 | H10 | 180.0° | 180.0° |
| C16 | S22 | O23 | O24 | 116.2° | 122.9° |
| C16 | S22 | O23 | N25 | 124.5° | 114.1° |
| C16 | S22 | O24 | N25 | 125.6° | 114.1° |
| C16 | S22 | N25 | C26 | 47.6° | 90.0° |
| C16 | S22 | N25 | C28 | 135.0° | 90.1° |
| S22 | C16 | C15 | H15 | 0.1° | 0.1° |
| S22 | C16 | C17 | H17 | 0.0° | 0.1° |
| O23 | S22 | O24 | N25 | 118.3° | 123.0° |
| O23 | S22 | N25 | C26 | 167.9° | 23.5° |
| O23 | S22 | N25 | C28 | 14.7° | 156.5° |
| O24 | S22 | N25 | C26 | 74.1° | 156.5° |
| O24 | S22 | N25 | C28 | 103.3° | 23.5° |
| S22 | N25 | C26 | C28 | 177.4° | 180.0° |
| S22 | N25 | C26 | C27 | 155.0° | 95.0° |
| S22 | N25 | C28 | C29 | 95.2° | 95.0° |
| S22 | N25 | C26 | H26 | 35.0° | 145.0° |
| S22 | N25 | C26 | H12 | 85.0° | 25.0° |
| S22 | N25 | C28 | H28 | 144.7° | 145.0° |
| S22 | N25 | C28 | H28A | 24.7° | 25.0° |
| N25 | C26 | C27 | H26 | 120.0° | 120.0° |
| N25 | C26 | C27 | H12 | 120.0° | 120.0° |
| C26 | N25 | C28 | C29 | 87.3° | 85.0° |
| N25 | C26 | H26 | H12 | 117.7° | 120.0° |
| N25 | C26 | C27 | H27 | 180.0° | 60.0° |
| N25 | C26 | C27 | H27A | 60.0° | 60.0° |
| N25 | C26 | C27 | H151 | 60.0° | 180.0° |
| C26 | N25 | C28 | H28 | 32.7° | 35.0° |
| C26 | N25 | C28 | H28A | 152.7° | 155.0° |
| C27 | C26 | N25 | C28 | 27.6° | 85.0° |
| C27 | C26 | H26 | H12 | 117.7° | 120.0° |
| C26 | C27 | H27 | H27A | 120.0° | 120.0° |
| C26 | C27 | H27 | H151 | 120.0° | 119.9° |
| C26 | C27 | H27A | H151 | 120.0° | 120.0° |
| N25 | C28 | C29 | H28 | 120.0° | 120.0° |
| N25 | C28 | C29 | H28A | 120.0° | 120.0° |
| C28 | N25 | C26 | H26 | 147.6° | 35.0° |
| C28 | N25 | C26 | H12 | 92.4° | 155.0° |
| N25 | C28 | H28 | H28A | 118.8° | 120.1° |
| N25 | C28 | C29 | H29 | 180.0° | 60.0° |
| N25 | C28 | C29 | H29A | 60.0° | 60.0° |
| N25 | C28 | C29 | H29B | 60.0° | 180.0° |
| C29 | C28 | H28 | H28A | 118.7° | 120.0° |
| C28 | C29 | H29 | H29A | 120.0° | 120.0° |
| C28 | C29 | H29 | H29B | 120.0° | 120.0° |
| C28 | C29 | H29A | H29B | 120.0° | 120.0° |
| H1 | C1 | C6 | H6 | 0.2° | 0.2° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| H5 | C5 | C6 | H6 | 0.1° | 0.3° |
| H17 | C17 | C18 | H18 | 0.3° | 0.0° |
| H26 | C26 | C27 | H27 | 60.0° | 180.0° |
| H26 | C26 | C27 | H27A | 180.0° | 60.0° |
| H26 | C26 | C27 | H151 | 60.0° | 60.0° |
| H12 | C26 | C27 | H27 | 60.0° | 60.0° |
| H12 | C26 | C27 | H27A | 60.0° | 180.0° |
| H12 | C26 | C27 | H151 | 180.0° | 60.0° |
| H27 | C27 | H27A | H151 | 120.0° | 120.0° |
| H28 | C28 | C29 | H29 | 59.9° | 180.0° |
| H28 | C28 | C29 | H29A | 180.0° | 60.0° |
| H28 | C28 | C29 | H29B | 60.0° | 60.0° |
| H28A | C28 | C29 | H29 | 60.0° | 60.0° |
| H28A | C28 | C29 | H29A | 60.0° | 180.0° |
| H28A | C28 | C29 | H29B | 180.0° | 60.0° |
| H29 | C29 | H29A | H29B | 120.0° | 120.0° |
