2WH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | O30 | sing | 1.43Å | 1.43Å | |
| O30 | C26 | sing | 1.36Å | 1.36Å | |
| C26 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C27 | N28 | sing | 1.32Å | 1.32Å | Aromatic |
| C25 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | N4 | sing | 1.46Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| N28 | C29 | doub | 1.32Å | 1.33Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C20 | sing | 1.48Å | 1.48Å | |
| N4 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| N4 | C8 | sing | 1.35Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| S23 | C22 | sing | 1.76Å | 1.73Å | Aromatic |
| S23 | C15 | sing | 1.76Å | 1.76Å | Aromatic |
| O13 | C12 | doub | 1.22Å | 1.22Å | |
| C22 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.51Å | |
| C6 | N7 | sing | 1.34Å | 1.34Å | Aromatic |
| C19 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | N11 | sing | 1.46Å | 1.46Å | |
| C12 | N11 | sing | 1.35Å | 1.34Å | |
| C12 | N14 | sing | 1.35Å | 1.37Å | |
| C17 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C17 | N16 | sing | 1.35Å | 1.35Å | Aromatic |
| C15 | N14 | sing | 1.39Å | 1.39Å | |
| C15 | N16 | doub | 1.29Å | 1.29Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| N11 | H14 | sing | 0.97Å | 1.00Å | |
| N14 | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å | |
| C31 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | O30 | C26 | 116.6° | 117.0° |
| O30 | C31 | H22 | 109.5° | 109.5° |
| O30 | C31 | H23 | 109.5° | 109.5° |
| O30 | C31 | H24 | 109.5° | 109.5° |
| O30 | C26 | C27 | 118.4° | 120.3° |
| O30 | C26 | C25 | 122.0° | 120.4° |
| C27 | C26 | C25 | 119.5° | 119.2° |
| C26 | C27 | N28 | 120.8° | 120.9° |
| C26 | C27 | H20 | 119.6° | 119.6° |
| C26 | C25 | C24 | 118.0° | 118.3° |
| C26 | C25 | H19 | 121.0° | 120.9° |
| C27 | N28 | C29 | 122.1° | 121.9° |
| N28 | C27 | H20 | 119.6° | 119.5° |
| C25 | C24 | C29 | 118.3° | 118.9° |
| C25 | C24 | C20 | 120.7° | 120.5° |
| C24 | C25 | H19 | 121.0° | 120.8° |
| C2 | C3 | N4 | 112.8° | 109.5° |
| C3 | C2 | C1 | 110.0° | 109.5° |
| C3 | C2 | H4 | 109.3° | 109.5° |
| C3 | C2 | H5 | 109.4° | 109.5° |
| C2 | C3 | H6 | 108.6° | 109.4° |
| C2 | C3 | H7 | 108.6° | 109.5° |
| C3 | N4 | C5 | 125.4° | 126.4° |
| C3 | N4 | C8 | 126.9° | 126.4° |
| N4 | C3 | H6 | 108.6° | 109.5° |
| N4 | C3 | H7 | 108.6° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.3° | 109.5° |
| C1 | C2 | H5 | 109.4° | 109.5° |
| N28 | C29 | C24 | 121.3° | 120.8° |
| N28 | C29 | H21 | 119.4° | 119.6° |
| C29 | C24 | C20 | 120.9° | 120.6° |
| C24 | C29 | H21 | 119.3° | 119.6° |
| C24 | C20 | C21 | 120.0° | 120.1° |
| C24 | C20 | C19 | 121.5° | 120.2° |
| C5 | N4 | C8 | 107.7° | 107.2° |
| N4 | C5 | C6 | 106.5° | 106.8° |
| N4 | C5 | H8 | 126.8° | 126.6° |
| N4 | C8 | N7 | 108.0° | 108.7° |
| N4 | C8 | H9 | 126.0° | 125.7° |
| C5 | C6 | C9 | 126.9° | 126.0° |
| C5 | C6 | N7 | 108.0° | 108.0° |
| C6 | C5 | H8 | 126.8° | 126.6° |
| C20 | C21 | C22 | 118.3° | 119.9° |
| C21 | C20 | C19 | 118.5° | 119.7° |
| C20 | C21 | H18 | 120.8° | 120.0° |
| C21 | C22 | S23 | 128.3° | 131.1° |
| C21 | C22 | C17 | 123.8° | 120.4° |
| C22 | C21 | H18 | 120.8° | 120.0° |
| C20 | C19 | C18 | 123.4° | 120.6° |
| C20 | C19 | H17 | 118.3° | 119.7° |
| C22 | S23 | C15 | 91.6° | 90.4° |
| S23 | C22 | C17 | 107.9° | 108.5° |
| S23 | C15 | N14 | 124.1° | 124.8° |
| S23 | C15 | N16 | 109.7° | 110.4° |
| O13 | C12 | N11 | 117.5° | 120.0° |
| O13 | C12 | N14 | 123.4° | 120.0° |
| C22 | C17 | C18 | 117.2° | 118.6° |
| C22 | C17 | N16 | 113.6° | 112.8° |
| C8 | N7 | C6 | 109.7° | 109.3° |
| N7 | C8 | H9 | 126.0° | 125.6° |
| C9 | C6 | N7 | 125.1° | 126.1° |
| C6 | C9 | C10 | 110.8° | 109.5° |
| C6 | C9 | H10 | 109.1° | 109.4° |
| C6 | C9 | H11 | 109.1° | 109.5° |
| C19 | C18 | C17 | 118.8° | 120.7° |
| C19 | C18 | H16 | 120.6° | 119.6° |
| C18 | C19 | H17 | 118.3° | 119.7° |
| C9 | C10 | N11 | 109.0° | 109.5° |
| C10 | C9 | H10 | 109.1° | 109.4° |
| C10 | C9 | H11 | 109.1° | 109.5° |
| C9 | C10 | H12 | 109.6° | 109.5° |
| C9 | C10 | H13 | 109.6° | 109.5° |
| C10 | N11 | C12 | 119.3° | 120.0° |
| N11 | C10 | H12 | 109.6° | 109.5° |
| N11 | C10 | H13 | 109.6° | 109.5° |
| C10 | N11 | H14 | 120.3° | 120.0° |
| N11 | C12 | N14 | 119.1° | 120.0° |
| C12 | N11 | H14 | 120.4° | 120.0° |
| C12 | N14 | C15 | 123.9° | 120.0° |
| C12 | N14 | H15 | 118.1° | 120.0° |
| C18 | C17 | N16 | 129.3° | 128.6° |
| C17 | C18 | H16 | 120.6° | 119.7° |
| C17 | N16 | C15 | 117.3° | 118.0° |
| N14 | C15 | N16 | 126.1° | 124.8° |
| C15 | N14 | H15 | 118.0° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.6° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.4° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.4° |
| H22 | C31 | H23 | 109.4° | 109.5° |
| H22 | C31 | H24 | 109.5° | 109.5° |
| H23 | C31 | H24 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | O30 | C26 | C27 | 118.6° | 0.0° |
| C31 | O30 | C26 | C25 | 60.8° | 180.0° |
| O30 | C31 | H22 | H23 | 120.0° | 120.0° |
| O30 | C31 | H22 | H24 | 120.0° | 120.0° |
| O30 | C31 | H23 | H24 | 120.0° | 120.0° |
| O30 | C26 | C27 | C25 | 179.5° | 180.0° |
| O30 | C26 | C27 | N28 | 180.0° | 180.0° |
| O30 | C26 | C25 | C24 | 179.7° | 180.0° |
| O30 | C26 | C25 | H19 | 0.3° | 0.0° |
| O30 | C26 | C27 | H20 | 0.0° | 0.0° |
| C26 | O30 | C31 | H22 | 180.0° | 60.0° |
| C26 | O30 | C31 | H23 | 60.0° | 60.0° |
| C26 | O30 | C31 | H24 | 60.0° | 180.0° |
| C26 | C27 | N28 | H20 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 0.9° | 0.0° |
| C26 | C27 | N28 | C29 | 0.8° | 0.1° |
| C27 | C26 | C25 | H19 | 179.1° | 180.0° |
| C25 | C26 | C27 | N28 | 0.6° | 0.1° |
| C26 | C25 | C24 | H19 | 180.0° | 180.0° |
| C26 | C25 | C24 | C29 | 1.5° | 0.0° |
| C26 | C25 | C24 | C20 | 178.0° | 179.7° |
| C25 | C26 | C27 | H20 | 179.4° | 180.0° |
| C27 | N28 | C29 | C24 | 1.5° | 0.1° |
| C27 | N28 | C29 | H21 | 178.5° | 179.6° |
| C25 | C24 | C29 | N28 | 1.8° | 0.0° |
| C25 | C24 | C29 | C20 | 176.5° | 179.7° |
| C25 | C24 | C20 | C21 | 17.4° | 179.7° |
| C25 | C24 | C20 | C19 | 160.1° | 0.3° |
| C25 | C24 | C29 | H21 | 178.2° | 179.7° |
| C2 | C3 | N4 | H6 | 120.5° | 120.0° |
| C2 | C3 | N4 | H7 | 120.5° | 120.0° |
| C3 | C2 | C1 | H4 | 120.1° | 120.0° |
| C3 | C2 | C1 | H5 | 120.1° | 120.0° |
| C2 | C3 | N4 | C5 | 139.7° | 90.0° |
| C2 | C3 | N4 | C8 | 40.8° | 90.3° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 119.8° | 120.0° |
| C2 | C3 | H6 | H7 | 118.4° | 120.0° |
| N4 | C3 | C2 | C1 | 69.3° | 180.0° |
| C3 | N4 | C5 | C8 | 179.6° | 179.7° |
| C3 | N4 | C5 | C6 | 180.0° | 180.0° |
| C3 | N4 | C8 | N7 | 180.0° | 179.8° |
| N4 | C3 | C2 | H4 | 50.8° | 60.0° |
| N4 | C3 | C2 | H5 | 170.6° | 60.0° |
| N4 | C3 | H6 | H7 | 118.5° | 120.0° |
| C3 | N4 | C5 | H8 | 0.0° | 0.1° |
| C3 | N4 | C8 | H9 | 0.0° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.8° | 120.0° |
| C1 | C2 | C3 | H6 | 51.2° | 60.0° |
| C1 | C2 | C3 | H7 | 170.2° | 60.0° |
| N28 | C29 | C24 | H21 | 180.0° | 179.7° |
| N28 | C29 | C24 | C20 | 178.3° | 179.7° |
| C29 | N28 | C27 | H20 | 179.1° | 180.0° |
| C29 | C24 | C20 | C21 | 166.1° | 0.0° |
| C29 | C24 | C20 | C19 | 16.4° | 180.0° |
| C29 | C24 | C25 | H19 | 178.5° | 180.0° |
| C24 | C20 | C21 | C19 | 177.6° | 180.0° |
| C24 | C20 | C21 | C22 | 178.2° | 180.0° |
| C24 | C20 | C19 | C18 | 177.9° | 179.9° |
| C24 | C20 | C19 | H17 | 2.1° | 0.0° |
| C24 | C20 | C21 | H18 | 1.8° | 0.0° |
| C20 | C24 | C25 | H19 | 2.0° | 0.3° |
| C20 | C24 | C29 | H21 | 1.7° | 0.0° |
| N4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C5 | N4 | C8 | N7 | 0.3° | 0.5° |
| N4 | C5 | C6 | C9 | 179.7° | 180.0° |
| N4 | C5 | C6 | N7 | 0.2° | 0.1° |
| C5 | N4 | C3 | H6 | 19.2° | 29.9° |
| C5 | N4 | C3 | H7 | 99.8° | 149.9° |
| C5 | N4 | C8 | H9 | 179.7° | 179.7° |
| C8 | N4 | C5 | C6 | 0.3° | 0.3° |
| N4 | C8 | N7 | H9 | 180.0° | 179.8° |
| N4 | C8 | N7 | C6 | 0.2° | 0.4° |
| C8 | N4 | C3 | H6 | 161.2° | 149.7° |
| C8 | N4 | C3 | H7 | 79.8° | 29.7° |
| C8 | N4 | C5 | H8 | 179.7° | 179.8° |
| C5 | C6 | N7 | C8 | 0.0° | 0.2° |
| C5 | C6 | C9 | N7 | 179.5° | 179.9° |
| C5 | C6 | C9 | C10 | 32.8° | 125.0° |
| C5 | C6 | C9 | H10 | 87.4° | 115.1° |
| C5 | C6 | C9 | H11 | 153.1° | 4.9° |
| C20 | C21 | C22 | H18 | 180.0° | 179.9° |
| C20 | C21 | C22 | S23 | 179.8° | 179.7° |
| C20 | C21 | C22 | C17 | 0.7° | 0.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.1° |
| C21 | C20 | C19 | H17 | 179.7° | 180.0° |
| C22 | C21 | C20 | C19 | 0.6° | 0.1° |
| C21 | C22 | S23 | C17 | 179.6° | 179.7° |
| C21 | C22 | S23 | C15 | 179.5° | 180.0° |
| C21 | C22 | C17 | C18 | 0.4° | 0.0° |
| C21 | C22 | C17 | N16 | 179.8° | 180.0° |
| C20 | C19 | C18 | H17 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C20 | C19 | C18 | H16 | 180.0° | 179.9° |
| C19 | C20 | C21 | H18 | 179.4° | 180.0° |
| S23 | C22 | C17 | C18 | 180.0° | 179.8° |
| S23 | C22 | C17 | N16 | 0.1° | 0.2° |
| C22 | S23 | C15 | N14 | 178.2° | 180.0° |
| C22 | S23 | C15 | N16 | 1.5° | 0.3° |
| S23 | C22 | C21 | H18 | 0.2° | 0.4° |
| C15 | S23 | C22 | C17 | 0.9° | 0.3° |
| S23 | C15 | N14 | C12 | 4.2° | 179.7° |
| S23 | C15 | N16 | C17 | 1.7° | 0.3° |
| S23 | C15 | N14 | N16 | 176.2° | 179.7° |
| S23 | C15 | N14 | H15 | 175.8° | 0.3° |
| O13 | C12 | N11 | C10 | 1.9° | 0.1° |
| O13 | C12 | N11 | N14 | 179.8° | 179.9° |
| O13 | C12 | N14 | C15 | 3.8° | 0.0° |
| O13 | C12 | N11 | H14 | 178.1° | 180.0° |
| O13 | C12 | N14 | H15 | 176.2° | 180.0° |
| C22 | C17 | C18 | C19 | 0.1° | 0.0° |
| C22 | C17 | C18 | N16 | 179.8° | 180.0° |
| C22 | C17 | N16 | C15 | 1.1° | 0.0° |
| C22 | C17 | C18 | H16 | 179.9° | 180.0° |
| C17 | C22 | C21 | H18 | 179.4° | 179.9° |
| C8 | N7 | C6 | C9 | 179.5° | 179.7° |
| C6 | C9 | C10 | H10 | 120.2° | 120.0° |
| C6 | C9 | C10 | H11 | 120.2° | 120.1° |
| C6 | C9 | C10 | N11 | 65.6° | 180.0° |
| C9 | C6 | C5 | H8 | 0.3° | 0.2° |
| C6 | C9 | H10 | H11 | 119.4° | 120.0° |
| C6 | C9 | C10 | H12 | 54.4° | 60.0° |
| C6 | C9 | C10 | H13 | 174.5° | 59.9° |
| N7 | C6 | C9 | C10 | 147.7° | 55.0° |
| N7 | C6 | C5 | H8 | 179.8° | 179.9° |
| C6 | N7 | C8 | H9 | 179.8° | 179.7° |
| N7 | C6 | C9 | H10 | 92.1° | 65.0° |
| N7 | C6 | C9 | H11 | 27.5° | 175.0° |
| C19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C19 | C18 | C17 | N16 | 179.9° | 179.9° |
| C9 | C10 | N11 | H12 | 119.9° | 120.0° |
| C9 | C10 | N11 | H13 | 119.9° | 120.0° |
| C9 | C10 | N11 | C12 | 174.9° | 180.0° |
| C10 | C9 | H10 | H11 | 119.4° | 120.0° |
| C9 | C10 | H12 | H13 | 120.2° | 120.0° |
| C9 | C10 | N11 | H14 | 5.1° | 0.0° |
| C10 | N11 | C12 | H14 | 180.0° | 179.9° |
| C10 | N11 | C12 | N14 | 178.3° | 180.0° |
| N11 | C10 | C9 | H10 | 174.2° | 60.0° |
| N11 | C10 | C9 | H11 | 54.7° | 59.9° |
| N11 | C10 | H12 | H13 | 120.2° | 120.0° |
| N11 | C12 | N14 | C15 | 176.4° | 180.0° |
| C12 | N11 | C10 | H12 | 54.9° | 60.0° |
| C12 | N11 | C10 | H13 | 65.2° | 60.0° |
| N11 | C12 | N14 | H15 | 3.6° | 0.1° |
| C12 | N14 | C15 | H15 | 180.0° | 180.0° |
| C12 | N14 | C15 | N16 | 172.0° | 0.0° |
| N14 | C12 | N11 | H14 | 1.7° | 0.1° |
| C18 | C17 | N16 | C15 | 178.7° | 180.0° |
| C17 | C18 | C19 | H17 | 179.9° | 180.0° |
| C17 | N16 | C15 | N14 | 178.4° | 180.0° |
| N16 | C17 | C18 | H16 | 0.1° | 0.0° |
| N16 | C15 | N14 | H15 | 8.0° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 59.9° | 60.0° |
| H1 | C1 | C2 | H5 | 59.9° | 60.0° |
| H2 | C1 | C2 | H4 | 179.9° | 60.0° |
| H2 | C1 | C2 | H5 | 60.1° | 180.0° |
| H3 | C1 | C2 | H4 | 60.0° | 180.0° |
| H3 | C1 | C2 | H5 | 179.9° | 60.0° |
| H4 | C2 | C3 | H6 | 171.3° | 180.0° |
| H4 | C2 | C3 | H7 | 69.8° | 60.1° |
| H5 | C2 | C3 | H6 | 68.9° | 60.0° |
| H5 | C2 | C3 | H7 | 50.1° | 180.0° |
| H10 | C9 | C10 | H12 | 65.9° | 180.0° |
| H10 | C9 | C10 | H13 | 54.3° | 60.0° |
| H11 | C9 | C10 | H12 | 174.6° | 60.1° |
| H11 | C9 | C10 | H13 | 65.2° | 180.0° |
| H12 | C10 | N11 | H14 | 125.1° | 120.0° |
| H13 | C10 | N11 | H14 | 114.8° | 120.0° |
| H16 | C18 | C19 | H17 | 0.0° | 0.0° |
| H22 | C31 | H23 | H24 | 120.0° | 120.0° |
