H1O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | O29 | sing | 1.43Å | 1.40Å | |
| O29 | C23 | sing | 1.36Å | 1.40Å | |
| O25 | C28 | sing | 1.43Å | 1.40Å | |
| O25 | C22 | sing | 1.36Å | 1.40Å | |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | O26 | sing | 1.36Å | 1.40Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| O26 | C27 | sing | 1.43Å | 1.40Å | |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C15 | sing | 1.48Å | 1.53Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.38Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.37Å | Aromatic |
| C18 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| N11 | C10 | sing | 1.37Å | 1.32Å | Aromatic |
| C13 | N14 | sing | 1.36Å | 1.36Å | Aromatic |
| C09 | C08 | doub | 1.34Å | 1.39Å | Aromatic |
| C09 | C04 | sing | 1.46Å | 1.42Å | Aromatic |
| C08 | N07 | sing | 1.37Å | 1.32Å | Aromatic |
| C10 | N14 | doub | 1.31Å | 1.32Å | Aromatic |
| C10 | C05 | sing | 1.48Å | 1.53Å | |
| C04 | C05 | doub | 1.41Å | 1.42Å | Aromatic |
| C04 | C03 | sing | 1.41Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| N07 | C03 | sing | 1.38Å | 1.36Å | Aromatic |
| N07 | C31 | sing | 1.47Å | 1.45Å | |
| C03 | C02 | doub | 1.39Å | 1.42Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å | |
| N11 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | O29 | C23 | 113.9° | 117.0° |
| O29 | C30 | H17 | 109.5° | 109.5° |
| O29 | C30 | H18 | 109.4° | 109.5° |
| O29 | C30 | H19 | 109.5° | 109.5° |
| O29 | C23 | C22 | 120.0° | 120.0° |
| O29 | C23 | C24 | 120.0° | 120.0° |
| C28 | O25 | C22 | 113.9° | 117.0° |
| O25 | C28 | H14 | 109.5° | 109.4° |
| O25 | C28 | H15 | 109.5° | 109.4° |
| O25 | C28 | H16 | 109.4° | 109.5° |
| O25 | C22 | C23 | 120.0° | 120.0° |
| O25 | C22 | C21 | 120.0° | 119.9° |
| C22 | C23 | C24 | 120.0° | 120.0° |
| C23 | C22 | C21 | 120.0° | 120.1° |
| C23 | C24 | C19 | 120.0° | 120.0° |
| C23 | C24 | H10 | 120.0° | 120.0° |
| C22 | C21 | O26 | 120.0° | 120.0° |
| C22 | C21 | C20 | 120.0° | 120.0° |
| C24 | C19 | C20 | 120.0° | 119.9° |
| C24 | C19 | C15 | 120.0° | 120.1° |
| C19 | C24 | H10 | 120.0° | 120.0° |
| O26 | C21 | C20 | 120.0° | 120.0° |
| C21 | O26 | C27 | 113.9° | 117.0° |
| C21 | C20 | C19 | 120.0° | 120.0° |
| C21 | C20 | H9 | 120.0° | 120.0° |
| O26 | C27 | H11 | 109.5° | 109.4° |
| O26 | C27 | H12 | 109.4° | 109.5° |
| O26 | C27 | H13 | 109.5° | 109.5° |
| C20 | C19 | C15 | 120.0° | 120.0° |
| C19 | C20 | H9 | 120.0° | 120.0° |
| C19 | C15 | C16 | 120.0° | 120.2° |
| C19 | C15 | C12 | 120.0° | 120.2° |
| C15 | C16 | C17 | 120.0° | 120.3° |
| C16 | C15 | C12 | 120.0° | 119.6° |
| C15 | C16 | H6 | 120.0° | 119.9° |
| C16 | C17 | C18 | 120.0° | 120.7° |
| C17 | C16 | H6 | 120.0° | 119.8° |
| C16 | C17 | H7 | 120.0° | 119.6° |
| C15 | C12 | N11 | 134.1° | 133.9° |
| C15 | C12 | C13 | 120.0° | 119.8° |
| C17 | C18 | C13 | 120.0° | 120.1° |
| C18 | C17 | H7 | 120.0° | 119.7° |
| C17 | C18 | H8 | 120.0° | 120.0° |
| N11 | C12 | C13 | 105.9° | 106.3° |
| C12 | N11 | C10 | 108.9° | 107.2° |
| C12 | N11 | H23 | 125.5° | 126.4° |
| C12 | C13 | C18 | 119.9° | 119.5° |
| C12 | C13 | N14 | 107.9° | 107.2° |
| C18 | C13 | N14 | 132.2° | 133.3° |
| C13 | C18 | H8 | 120.0° | 119.9° |
| N11 | C10 | N14 | 109.5° | 109.7° |
| N11 | C10 | C05 | 125.3° | 125.1° |
| C10 | N11 | H23 | 125.6° | 126.4° |
| C13 | N14 | C10 | 107.7° | 109.6° |
| C08 | C09 | C04 | 105.5° | 107.0° |
| C09 | C08 | N07 | 109.1° | 109.9° |
| C09 | C08 | H4 | 125.5° | 125.0° |
| C08 | C09 | H5 | 127.3° | 126.5° |
| C09 | C04 | C05 | 133.1° | 134.1° |
| C09 | C04 | C03 | 107.0° | 106.1° |
| C04 | C09 | H5 | 127.2° | 126.5° |
| C08 | N07 | C03 | 110.2° | 109.9° |
| C08 | N07 | C31 | 124.9° | 125.1° |
| N07 | C08 | H4 | 125.4° | 125.1° |
| N14 | C10 | C05 | 125.2° | 125.2° |
| C10 | C05 | C04 | 120.0° | 120.3° |
| C10 | C05 | C06 | 120.0° | 120.3° |
| C05 | C04 | C03 | 119.9° | 119.8° |
| C04 | C05 | C06 | 120.0° | 119.4° |
| C04 | C03 | N07 | 108.1° | 107.1° |
| C04 | C03 | C02 | 120.0° | 119.5° |
| C05 | C06 | C01 | 120.0° | 120.2° |
| C05 | C06 | H3 | 120.0° | 119.9° |
| C03 | N07 | C31 | 124.9° | 125.1° |
| N07 | C03 | C02 | 131.9° | 133.4° |
| N07 | C31 | H20 | 109.5° | 109.4° |
| N07 | C31 | H21 | 109.5° | 109.4° |
| N07 | C31 | H22 | 109.5° | 109.5° |
| C03 | C02 | C01 | 120.0° | 120.2° |
| C03 | C02 | H2 | 120.0° | 119.9° |
| C06 | C01 | C02 | 120.0° | 120.9° |
| C06 | C01 | H1 | 120.0° | 119.6° |
| C01 | C06 | H3 | 120.0° | 119.9° |
| C02 | C01 | H1 | 120.0° | 119.5° |
| C01 | C02 | H2 | 120.0° | 119.9° |
| H11 | C27 | H12 | 109.5° | 109.5° |
| H11 | C27 | H13 | 109.5° | 109.5° |
| H12 | C27 | H13 | 109.5° | 109.5° |
| H14 | C28 | H15 | 109.5° | 109.5° |
| H14 | C28 | H16 | 109.4° | 109.5° |
| H15 | C28 | H16 | 109.5° | 109.5° |
| H17 | C30 | H18 | 109.5° | 109.5° |
| H17 | C30 | H19 | 109.5° | 109.5° |
| H18 | C30 | H19 | 109.5° | 109.4° |
| H20 | C31 | H21 | 109.5° | 109.5° |
| H20 | C31 | H22 | 109.4° | 109.5° |
| H21 | C31 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | O29 | C23 | C22 | 161.2° | 180.0° |
| C30 | O29 | C23 | C24 | 18.9° | 0.3° |
| O29 | C30 | H17 | H18 | 120.0° | 120.0° |
| O29 | C30 | H17 | H19 | 120.0° | 120.0° |
| O29 | C30 | H18 | H19 | 120.0° | 120.0° |
| O29 | C23 | C22 | O25 | 0.1° | 0.0° |
| O29 | C23 | C22 | C24 | 179.9° | 179.7° |
| O29 | C23 | C22 | C21 | 180.0° | 180.0° |
| O29 | C23 | C24 | C19 | 180.0° | 179.7° |
| O29 | C23 | C24 | H10 | 0.0° | 0.3° |
| C23 | O29 | C30 | H17 | 180.0° | 60.0° |
| C23 | O29 | C30 | H18 | 60.0° | 180.0° |
| C23 | O29 | C30 | H19 | 60.0° | 60.1° |
| C28 | O25 | C22 | C23 | 106.5° | 90.0° |
| C28 | O25 | C22 | C21 | 73.4° | 90.1° |
| O25 | C28 | H14 | H15 | 120.0° | 120.0° |
| O25 | C28 | H14 | H16 | 120.0° | 120.0° |
| O25 | C28 | H15 | H16 | 120.0° | 120.0° |
| O25 | C22 | C23 | C21 | 179.9° | 180.0° |
| O25 | C22 | C23 | C24 | 180.0° | 179.7° |
| O25 | C22 | C21 | O26 | 0.1° | 0.1° |
| O25 | C22 | C21 | C20 | 179.9° | 180.0° |
| C22 | O25 | C28 | H14 | 180.0° | 179.9° |
| C22 | O25 | C28 | H15 | 60.0° | 60.0° |
| C22 | O25 | C28 | H16 | 60.0° | 60.0° |
| C22 | C23 | C24 | C19 | 0.1° | 0.6° |
| C23 | C22 | C21 | O26 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.0° | 0.1° |
| C22 | C23 | C24 | H10 | 179.9° | 180.0° |
| C24 | C23 | C22 | C21 | 0.1° | 0.3° |
| C23 | C24 | C19 | H10 | 180.0° | 179.4° |
| C23 | C24 | C19 | C20 | 0.0° | 0.6° |
| C23 | C24 | C19 | C15 | 180.0° | 179.7° |
| C22 | C21 | O26 | C20 | 180.0° | 179.9° |
| C22 | C21 | O26 | C27 | 149.3° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.1° |
| C22 | C21 | C20 | H9 | 180.0° | 179.9° |
| C24 | C19 | C20 | C21 | 0.0° | 0.4° |
| C24 | C19 | C20 | C15 | 180.0° | 179.6° |
| C24 | C19 | C15 | C16 | 35.7° | 129.7° |
| C24 | C19 | C15 | C12 | 144.4° | 50.3° |
| C24 | C19 | C20 | H9 | 180.0° | 179.8° |
| O26 | C21 | C20 | C19 | 180.0° | 180.0° |
| O26 | C21 | C20 | H9 | 0.0° | 0.2° |
| C21 | O26 | C27 | H11 | 180.0° | 60.0° |
| C21 | O26 | C27 | H12 | 60.0° | 60.0° |
| C21 | O26 | C27 | H13 | 60.0° | 180.0° |
| C20 | C21 | O26 | C27 | 30.6° | 0.1° |
| C21 | C20 | C19 | H9 | 180.0° | 179.8° |
| C21 | C20 | C19 | C15 | 180.0° | 180.0° |
| O26 | C27 | H11 | H12 | 120.0° | 120.0° |
| O26 | C27 | H11 | H13 | 120.0° | 120.0° |
| O26 | C27 | H12 | H13 | 120.0° | 120.0° |
| C20 | C19 | C15 | C16 | 144.3° | 49.9° |
| C20 | C19 | C15 | C12 | 35.7° | 130.0° |
| C20 | C19 | C24 | H10 | 179.9° | 180.0° |
| C19 | C15 | C16 | C12 | 180.0° | 180.0° |
| C19 | C15 | C16 | C17 | 180.0° | 180.0° |
| C19 | C15 | C12 | N11 | 0.0° | 0.0° |
| C19 | C15 | C12 | C13 | 180.0° | 179.7° |
| C19 | C15 | C16 | H6 | 0.0° | 0.0° |
| C15 | C19 | C20 | H9 | 0.0° | 0.1° |
| C15 | C19 | C24 | H10 | 0.1° | 0.3° |
| C15 | C16 | C17 | H6 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C16 | C15 | C12 | N11 | 180.0° | 180.0° |
| C16 | C15 | C12 | C13 | 0.0° | 0.3° |
| C15 | C16 | C17 | H7 | 180.0° | 179.9° |
| C17 | C16 | C15 | C12 | 0.0° | 0.1° |
| C16 | C17 | C18 | H7 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 0.0° | 0.4° |
| C16 | C17 | C18 | H8 | 180.0° | 180.0° |
| C15 | C12 | N11 | C13 | 180.0° | 179.7° |
| C15 | C12 | C13 | C18 | 0.0° | 0.2° |
| C15 | C12 | N11 | C10 | 180.0° | 180.0° |
| C15 | C12 | C13 | N14 | 180.0° | 179.8° |
| C12 | C15 | C16 | H6 | 180.0° | 180.0° |
| C15 | C12 | N11 | H23 | 0.0° | 0.0° |
| C17 | C18 | C13 | C12 | 0.0° | 0.1° |
| C17 | C18 | C13 | H8 | 180.0° | 179.6° |
| C17 | C18 | C13 | N14 | 180.0° | 179.4° |
| C18 | C17 | C16 | H6 | 180.0° | 179.7° |
| N11 | C12 | C13 | C18 | 180.0° | 180.0° |
| C12 | N11 | C10 | H23 | 180.0° | 180.0° |
| N11 | C12 | C13 | N14 | 0.0° | 0.4° |
| C12 | N11 | C10 | N14 | 0.0° | 0.0° |
| C12 | N11 | C10 | C05 | 180.0° | 179.8° |
| C12 | C13 | C18 | N14 | 180.0° | 179.5° |
| C13 | C12 | N11 | C10 | 0.0° | 0.2° |
| C12 | C13 | N14 | C10 | 0.0° | 0.4° |
| C12 | C13 | C18 | H8 | 180.0° | 179.7° |
| C13 | C12 | N11 | H23 | 180.0° | 179.7° |
| C18 | C13 | N14 | C10 | 180.0° | 179.9° |
| C13 | C18 | C17 | H7 | 180.0° | 180.0° |
| N11 | C10 | N14 | C13 | 0.0° | 0.2° |
| N11 | C10 | N14 | C05 | 180.0° | 179.8° |
| N11 | C10 | C05 | C04 | 25.0° | 179.7° |
| N11 | C10 | C05 | C06 | 155.0° | 0.5° |
| C13 | N14 | C10 | C05 | 180.0° | 180.0° |
| N14 | C13 | C18 | H8 | 0.0° | 0.2° |
| C08 | C09 | C04 | H5 | 180.0° | 179.8° |
| C09 | C08 | N07 | H4 | 180.0° | 179.9° |
| C08 | C09 | C04 | C05 | 180.0° | 180.0° |
| C08 | C09 | C04 | C03 | 0.0° | 0.2° |
| C09 | C08 | N07 | C03 | 0.0° | 0.1° |
| C09 | C08 | N07 | C31 | 180.0° | 180.0° |
| C04 | C09 | C08 | N07 | 0.0° | 0.2° |
| C09 | C04 | C05 | C10 | 0.1° | 0.2° |
| C09 | C04 | C05 | C03 | 179.9° | 179.8° |
| C09 | C04 | C05 | C06 | 180.0° | 180.0° |
| C09 | C04 | C03 | N07 | 0.0° | 0.2° |
| C09 | C04 | C03 | C02 | 180.0° | 179.8° |
| C04 | C09 | C08 | H4 | 180.0° | 179.9° |
| C08 | N07 | C03 | C04 | 0.0° | 0.0° |
| C08 | N07 | C03 | C31 | 180.0° | 180.0° |
| C08 | N07 | C03 | C02 | 179.9° | 179.9° |
| N07 | C08 | C09 | H5 | 180.0° | 180.0° |
| C08 | N07 | C31 | H20 | 180.0° | 90.0° |
| C08 | N07 | C31 | H21 | 60.0° | 150.0° |
| C08 | N07 | C31 | H22 | 60.0° | 30.0° |
| N14 | C10 | C05 | C04 | 155.0° | 0.0° |
| N14 | C10 | C05 | C06 | 24.9° | 179.8° |
| N14 | C10 | N11 | H23 | 180.0° | 179.9° |
| C10 | C05 | C04 | C06 | 180.0° | 179.8° |
| C10 | C05 | C04 | C03 | 180.0° | 180.0° |
| C10 | C05 | C06 | C01 | 180.0° | 179.7° |
| C10 | C05 | C06 | H3 | 0.0° | 0.1° |
| C05 | C10 | N11 | H23 | 0.0° | 0.3° |
| C05 | C04 | C03 | N07 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.0° |
| C04 | C05 | C06 | C01 | 0.0° | 0.5° |
| C04 | C05 | C06 | H3 | 179.9° | 180.0° |
| C05 | C04 | C09 | H5 | 0.0° | 0.1° |
| C03 | C04 | C05 | C06 | 0.1° | 0.2° |
| C04 | C03 | N07 | C02 | 179.9° | 180.0° |
| C04 | C03 | N07 | C31 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C04 | C03 | C02 | H2 | 179.9° | 180.0° |
| C03 | C04 | C09 | H5 | 179.9° | 179.9° |
| C05 | C06 | C01 | H3 | 180.0° | 179.6° |
| C05 | C06 | C01 | C02 | 0.1° | 0.5° |
| C05 | C06 | C01 | H1 | 179.9° | 179.8° |
| N07 | C03 | C02 | C01 | 180.0° | 180.0° |
| N07 | C03 | C02 | H2 | 0.0° | 0.1° |
| C03 | N07 | C08 | H4 | 180.0° | 180.0° |
| C03 | N07 | C31 | H20 | 0.0° | 90.1° |
| C03 | N07 | C31 | H21 | 120.0° | 30.0° |
| C03 | N07 | C31 | H22 | 120.0° | 149.9° |
| C31 | N07 | C03 | C02 | 0.1° | 0.1° |
| C31 | N07 | C08 | H4 | 0.0° | 0.0° |
| N07 | C31 | H20 | H21 | 120.0° | 120.0° |
| N07 | C31 | H20 | H22 | 120.0° | 120.0° |
| N07 | C31 | H21 | H22 | 120.0° | 120.0° |
| C03 | C02 | C01 | C06 | 0.1° | 0.3° |
| C03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | H1 | 179.9° | 180.0° |
| C06 | C01 | C02 | H1 | 180.0° | 179.7° |
| C06 | C01 | C02 | H2 | 179.9° | 179.7° |
| C02 | C01 | C06 | H3 | 179.9° | 179.9° |
| H1 | C01 | C02 | H2 | 0.1° | 0.0° |
| H1 | C01 | C06 | H3 | 0.1° | 0.2° |
| H4 | C08 | C09 | H5 | 0.0° | 0.1° |
| H6 | C16 | C17 | H7 | 0.0° | 0.0° |
| H7 | C17 | C18 | H8 | 0.0° | 0.4° |
| H11 | C27 | H12 | H13 | 120.0° | 120.0° |
| H14 | C28 | H15 | H16 | 120.0° | 120.0° |
| H17 | C30 | H18 | H19 | 120.0° | 120.0° |
| H20 | C31 | H21 | H22 | 119.9° | 120.1° |
