107
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | N3 | sing | 1.34Å | 1.36Å | |
| C2 | C13 | sing | 1.50Å | 1.49Å | |
| N3 | C4 | doub | 1.34Å | 1.35Å | |
| C4 | C5 | sing | 1.39Å | 1.47Å | Aromatic |
| C4 | C12 | sing | 1.49Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.37Å | 1.48Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.42Å | 1.46Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N8 | sing | 1.35Å | 1.41Å | Aromatic |
| C7 | C11 | doub | 1.41Å | 1.51Å | Aromatic |
| N8 | C9 | doub | 1.30Å | 1.36Å | Aromatic |
| C9 | S10 | sing | 1.79Å | 1.69Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| S10 | C11 | sing | 1.77Å | 1.67Å | Aromatic |
| C11 | C12 | sing | 1.45Å | 1.46Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.45Å | |
| C13 | C14 | sing | 1.51Å | 1.35Å | |
| C14 | N15 | sing | 1.47Å | 1.46Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| N15 | C16 | sing | 1.40Å | 1.34Å | |
| N15 | H15 | sing | 0.97Å | 1.02Å | |
| C16 | C17 | doub | 1.39Å | 1.49Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.48Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.47Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.48Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.38Å | 1.49Å | Aromatic |
| C19 | S22 | sing | 1.76Å | 1.79Å | |
| C20 | C21 | doub | 1.38Å | 1.47Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| S22 | O23 | doub | 1.42Å | 1.44Å | |
| S22 | O24 | doub | 1.42Å | 1.43Å | |
| S22 | N25 | sing | 1.66Å | 1.67Å | |
| N25 | C31 | sing | 1.39Å | 1.39Å | |
| N25 | H25 | sing | 0.97Å | 1.02Å | |
| C27 | C28 | doub | 1.39Å | 1.48Å | Aromatic |
| C27 | C32 | sing | 1.38Å | 1.48Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | sing | 1.38Å | 1.48Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | N30 | doub | 1.32Å | 1.44Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| N30 | C31 | sing | 1.32Å | 1.44Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 1.49Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 126.5° | 125.9° |
| O1 | C2 | C13 | 124.1° | 125.8° |
| N3 | C2 | C13 | 109.3° | 108.4° |
| C2 | N3 | C4 | 110.4° | 110.4° |
| C2 | C13 | C12 | 103.6° | 106.1° |
| C2 | C13 | C14 | 127.3° | 126.9° |
| N3 | C4 | C5 | 129.7° | 133.8° |
| N3 | C4 | C12 | 109.4° | 108.5° |
| C5 | C4 | C12 | 120.7° | 117.7° |
| C4 | C5 | C6 | 119.8° | 122.2° |
| C4 | C5 | H5 | 119.8° | 118.9° |
| C4 | C12 | C11 | 120.9° | 117.9° |
| C4 | C12 | C13 | 107.2° | 106.6° |
| C6 | C5 | H5 | 120.4° | 118.9° |
| C5 | C6 | C7 | 119.6° | 123.3° |
| C5 | C6 | H6 | 120.8° | 118.3° |
| C7 | C6 | H6 | 119.6° | 118.3° |
| C6 | C7 | N8 | 132.0° | 127.7° |
| C6 | C7 | C11 | 119.8° | 117.0° |
| N8 | C7 | C11 | 108.2° | 115.3° |
| C7 | N8 | C9 | 114.5° | 122.9° |
| C7 | C11 | S10 | 110.7° | 102.6° |
| C7 | C11 | C12 | 119.0° | 121.8° |
| N8 | C9 | S10 | 112.9° | 102.2° |
| N8 | C9 | H9 | 114.2° | 128.9° |
| S10 | C9 | H9 | 132.9° | 128.9° |
| C9 | S10 | C11 | 93.6° | 97.0° |
| S10 | C11 | C12 | 130.3° | 135.6° |
| C11 | C12 | C13 | 131.4° | 135.5° |
| C12 | C13 | C14 | 128.8° | 126.9° |
| C13 | C14 | N15 | 122.1° | 109.5° |
| C13 | C14 | H141 | 107.7° | 109.5° |
| C13 | C14 | H142 | 107.8° | 109.5° |
| N15 | C14 | H141 | 107.7° | 109.4° |
| N15 | C14 | H142 | 107.7° | 109.5° |
| C14 | N15 | C16 | 127.1° | 120.0° |
| C14 | N15 | H15 | 106.0° | 120.0° |
| H141 | C14 | H142 | 102.0° | 109.5° |
| C16 | N15 | H15 | 106.0° | 120.0° |
| N15 | C16 | C17 | 122.6° | 120.1° |
| N15 | C16 | C21 | 116.8° | 120.1° |
| C17 | C16 | C21 | 120.3° | 119.8° |
| C16 | C17 | C18 | 119.8° | 119.9° |
| C16 | C17 | H17 | 120.8° | 120.0° |
| C16 | C21 | C20 | 119.7° | 119.9° |
| C16 | C21 | H21 | 120.3° | 120.0° |
| C18 | C17 | H17 | 119.4° | 120.0° |
| C17 | C18 | C19 | 120.5° | 120.1° |
| C17 | C18 | H18 | 119.4° | 120.0° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C18 | C19 | C20 | 119.6° | 120.2° |
| C18 | C19 | S22 | 119.3° | 119.9° |
| C20 | C19 | S22 | 121.1° | 119.9° |
| C19 | C20 | C21 | 120.2° | 120.1° |
| C19 | C20 | H20 | 120.5° | 120.0° |
| C19 | S22 | O23 | 103.7° | 105.7° |
| C19 | S22 | O24 | 111.0° | 105.7° |
| C19 | S22 | N25 | 107.9° | 107.4° |
| C21 | C20 | H20 | 119.3° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.1° |
| O23 | S22 | O24 | 116.7° | 125.4° |
| O23 | S22 | N25 | 110.9° | 105.8° |
| O24 | S22 | N25 | 106.6° | 105.8° |
| S22 | N25 | C31 | 130.1° | 120.0° |
| S22 | N25 | H25 | 105.1° | 119.9° |
| C31 | N25 | H25 | 105.0° | 120.1° |
| N25 | C31 | N30 | 117.7° | 119.8° |
| N25 | C31 | C32 | 122.6° | 119.7° |
| C28 | C27 | C32 | 122.6° | 118.5° |
| C28 | C27 | H27 | 118.8° | 120.7° |
| C27 | C28 | C29 | 116.8° | 119.3° |
| C27 | C28 | H28 | 121.8° | 120.3° |
| C32 | C27 | H27 | 118.7° | 120.7° |
| C27 | C32 | C31 | 117.7° | 119.1° |
| C27 | C32 | H32 | 120.8° | 120.5° |
| C29 | C28 | H28 | 121.4° | 120.3° |
| C28 | C29 | N30 | 121.1° | 120.8° |
| C28 | C29 | H29 | 120.6° | 119.6° |
| N30 | C29 | H29 | 118.3° | 119.6° |
| C29 | N30 | C31 | 122.0° | 121.6° |
| N30 | C31 | C32 | 119.7° | 120.5° |
| C31 | C32 | H32 | 121.5° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C13 | 179.7° | 179.7° |
| O1 | C2 | N3 | C4 | 177.9° | 180.0° |
| O1 | C2 | C13 | C12 | 179.7° | 179.9° |
| O1 | C2 | C13 | C14 | 6.2° | 0.2° |
| C2 | N3 | C4 | C5 | 170.9° | 180.0° |
| C2 | N3 | C4 | C12 | 3.5° | 0.1° |
| N3 | C2 | C13 | C12 | 0.5° | 0.4° |
| N3 | C2 | C13 | C14 | 173.5° | 179.5° |
| C13 | C2 | N3 | C4 | 1.8° | 0.3° |
| C2 | C13 | C12 | C4 | 2.5° | 0.4° |
| C2 | C13 | C12 | C11 | 174.1° | 179.9° |
| C2 | C13 | C12 | C14 | 173.9° | 180.0° |
| C2 | C13 | C14 | N15 | 22.9° | 60.0° |
| C2 | C13 | C14 | H141 | 148.2° | 60.0° |
| C2 | C13 | C14 | H142 | 102.4° | 180.0° |
| N3 | C4 | C5 | C12 | 173.8° | 179.9° |
| N3 | C4 | C5 | C6 | 172.6° | 180.0° |
| N3 | C4 | C5 | H5 | 7.4° | 0.1° |
| N3 | C4 | C12 | C11 | 176.4° | 180.0° |
| N3 | C4 | C12 | C13 | 3.8° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.8° | 0.0° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C5 | C4 | C12 | C11 | 1.5° | 0.1° |
| C5 | C4 | C12 | C13 | 171.2° | 179.7° |
| C12 | C4 | C5 | C6 | 1.2° | 0.0° |
| C12 | C4 | C5 | H5 | 178.8° | 180.0° |
| C4 | C12 | C11 | C7 | 4.4° | 0.1° |
| C4 | C12 | C11 | S10 | 178.1° | 180.0° |
| C4 | C12 | C11 | C13 | 170.7° | 179.7° |
| C4 | C12 | C13 | C14 | 171.4° | 179.6° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | N8 | 176.1° | 179.9° |
| C5 | C6 | C7 | C11 | 2.1° | 0.0° |
| H5 | C5 | C6 | C7 | 179.2° | 180.0° |
| H5 | C5 | C6 | H6 | 0.8° | 0.0° |
| C6 | C7 | N8 | C11 | 178.4° | 179.9° |
| C6 | C7 | N8 | C9 | 179.7° | 180.0° |
| C6 | C7 | C11 | S10 | 177.3° | 180.0° |
| C6 | C7 | C11 | C12 | 4.7° | 0.1° |
| H6 | C6 | C7 | N8 | 3.9° | 0.1° |
| H6 | C6 | C7 | C11 | 177.9° | 180.0° |
| C7 | N8 | C9 | S10 | 1.1° | 0.1° |
| C7 | N8 | C9 | H9 | 178.9° | 180.0° |
| N8 | C7 | C11 | S10 | 4.0° | 0.0° |
| N8 | C7 | C11 | C12 | 173.9° | 180.0° |
| C11 | C7 | N8 | C9 | 1.9° | 0.1° |
| C7 | C11 | S10 | C9 | 4.0° | 0.0° |
| C7 | C11 | S10 | C12 | 177.6° | 179.9° |
| C7 | C11 | C12 | C13 | 166.3° | 179.7° |
| N8 | C9 | S10 | H9 | 180.0° | 180.0° |
| N8 | C9 | S10 | C11 | 3.1° | 0.0° |
| C9 | S10 | C11 | C12 | 173.6° | 180.0° |
| H9 | C9 | S10 | C11 | 176.9° | 180.0° |
| S10 | C11 | C12 | C13 | 11.2° | 0.3° |
| C11 | C12 | C13 | C14 | 0.2° | 0.2° |
| C12 | C13 | C14 | N15 | 149.6° | 120.0° |
| C12 | C13 | C14 | H141 | 24.3° | 120.1° |
| C12 | C13 | C14 | H142 | 85.1° | 0.0° |
| C13 | C14 | N15 | H141 | 125.3° | 120.0° |
| C13 | C14 | N15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 113.3° | 120.0° |
| C13 | C14 | N15 | C16 | 175.9° | 180.0° |
| C13 | C14 | N15 | H15 | 50.6° | 0.0° |
| N15 | C14 | H141 | H142 | 113.2° | 120.0° |
| C14 | N15 | C16 | H15 | 125.2° | 180.0° |
| C14 | N15 | C16 | C17 | 60.3° | 180.0° |
| C14 | N15 | C16 | C21 | 125.5° | 0.3° |
| H141 | C14 | N15 | C16 | 50.5° | 60.0° |
| H141 | C14 | N15 | H15 | 74.7° | 120.0° |
| H142 | C14 | N15 | C16 | 58.8° | 60.0° |
| H142 | C14 | N15 | H15 | 175.9° | 120.0° |
| N15 | C16 | C17 | C21 | 174.0° | 179.7° |
| N15 | C16 | C17 | C18 | 173.0° | 179.9° |
| N15 | C16 | C17 | H17 | 7.0° | 0.0° |
| N15 | C16 | C21 | C20 | 171.8° | 179.7° |
| N15 | C16 | C21 | H21 | 8.2° | 0.3° |
| H15 | N15 | C16 | C17 | 64.9° | 0.1° |
| H15 | N15 | C16 | C21 | 109.3° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.1° |
| C16 | C17 | C18 | H18 | 179.5° | 180.0° |
| C17 | C16 | C21 | C20 | 2.5° | 0.6° |
| C17 | C16 | C21 | H21 | 177.5° | 180.0° |
| C21 | C16 | C17 | C18 | 0.9° | 0.2° |
| C21 | C16 | C17 | H17 | 179.0° | 179.7° |
| C16 | C21 | C20 | C19 | 2.6° | 0.6° |
| C16 | C21 | C20 | H21 | 180.0° | 179.4° |
| C16 | C21 | C20 | H20 | 177.4° | 179.7° |
| C17 | C18 | C19 | H18 | 179.9° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.1° |
| C17 | C18 | C19 | S22 | 177.8° | 179.9° |
| H17 | C17 | C18 | C19 | 179.6° | 179.9° |
| H17 | C17 | C18 | H18 | 0.5° | 0.1° |
| C18 | C19 | C20 | S22 | 177.4° | 180.0° |
| C18 | C19 | C20 | C21 | 1.3° | 0.3° |
| C18 | C19 | C20 | H20 | 178.8° | 179.9° |
| C18 | C19 | S22 | O23 | 135.9° | 157.4° |
| C18 | C19 | S22 | O24 | 9.8° | 22.6° |
| C18 | C19 | S22 | N25 | 106.5° | 90.0° |
| H18 | C18 | C19 | C20 | 179.6° | 180.0° |
| H18 | C18 | C19 | S22 | 2.1° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | H21 | 177.3° | 180.0° |
| C20 | C19 | S22 | O23 | 46.7° | 22.6° |
| C20 | C19 | S22 | O24 | 172.7° | 157.4° |
| C20 | C19 | S22 | N25 | 70.9° | 90.0° |
| S22 | C19 | C20 | C21 | 176.2° | 179.7° |
| S22 | C19 | C20 | H20 | 3.8° | 0.0° |
| C19 | S22 | O23 | O24 | 122.3° | 123.1° |
| C19 | S22 | O23 | N25 | 115.5° | 113.7° |
| C19 | S22 | O24 | N25 | 117.2° | 113.7° |
| C19 | S22 | N25 | C31 | 67.2° | 60.0° |
| C19 | S22 | N25 | H25 | 58.1° | 120.0° |
| H20 | C20 | C21 | H21 | 2.7° | 0.3° |
| O23 | S22 | O24 | N25 | 124.4° | 123.2° |
| O23 | S22 | N25 | C31 | 45.7° | 52.6° |
| O23 | S22 | N25 | H25 | 171.0° | 127.4° |
| O24 | S22 | N25 | C31 | 173.6° | 172.6° |
| O24 | S22 | N25 | H25 | 61.1° | 7.5° |
| S22 | N25 | C31 | H25 | 125.3° | 180.0° |
| S22 | N25 | C31 | N30 | 142.3° | 0.3° |
| S22 | N25 | C31 | C32 | 37.3° | 180.0° |
| N25 | C31 | C32 | C27 | 179.8° | 180.0° |
| N25 | C31 | N30 | C29 | 178.7° | 179.7° |
| N25 | C31 | N30 | C32 | 179.7° | 179.8° |
| N25 | C31 | C32 | H32 | 0.2° | 0.0° |
| H25 | N25 | C31 | N30 | 17.0° | 179.8° |
| H25 | N25 | C31 | C32 | 162.6° | 0.0° |
| C28 | C27 | C32 | H27 | 180.0° | 180.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | N30 | 1.4° | 0.3° |
| C27 | C28 | C29 | H29 | 178.6° | 180.0° |
| C28 | C27 | C32 | C31 | 2.2° | 0.0° |
| C28 | C27 | C32 | H32 | 177.7° | 180.0° |
| C32 | C27 | C28 | C29 | 3.0° | 0.0° |
| C32 | C27 | C28 | H28 | 177.0° | 179.9° |
| C27 | C32 | C31 | N30 | 0.2° | 0.2° |
| C27 | C32 | C31 | H32 | 179.9° | 180.0° |
| H27 | C27 | C28 | C29 | 177.1° | 179.9° |
| H27 | C27 | C28 | H28 | 3.0° | 0.1° |
| H27 | C27 | C32 | C31 | 177.8° | 180.0° |
| H27 | C27 | C32 | H32 | 2.2° | 0.0° |
| C28 | C29 | N30 | H29 | 180.0° | 179.7° |
| C28 | C29 | N30 | C31 | 0.9° | 0.6° |
| H28 | C28 | C29 | N30 | 178.6° | 179.8° |
| H28 | C28 | C29 | H29 | 1.4° | 0.1° |
| C29 | N30 | C31 | C32 | 1.7° | 0.5° |
| H29 | C29 | N30 | C31 | 179.1° | 179.7° |
| N30 | C31 | C32 | H32 | 179.9° | 179.8° |
