H0O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | doub | 1.31Å | 1.27Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.46Å | Aromatic |
| N1 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| C19 | N20 | sing | 1.34Å | 1.28Å | Aromatic |
| C19 | C13 | doub | 1.38Å | 1.51Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.51Å | |
| C3 | C4 | doub | 1.37Å | 1.33Å | Aromatic |
| N20 | N22 | sing | 1.40Å | 1.37Å | Aromatic |
| N5 | C8 | sing | 1.40Å | 1.36Å | |
| N5 | C4 | sing | 1.35Å | 1.31Å | Aromatic |
| C13 | C7 | sing | 1.46Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.39Å | Aromatic |
| C7 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| N22 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C17 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C21 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | N24 | sing | 1.40Å | 1.42Å | |
| C28 | C26 | sing | 1.53Å | 1.54Å | |
| N24 | C25 | sing | 1.35Å | 1.36Å | |
| C25 | O27 | doub | 1.21Å | 1.22Å | |
| C25 | C26 | sing | 1.51Å | 1.48Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | 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 | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å | |
| N20 | H22 | sing | 0.97Å | 1.00Å | |
| N24 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C2 | N1 | 125.7° | 125.9° |
| C6 | C2 | C3 | 128.3° | 125.9° |
| C2 | C6 | H17 | 109.5° | 109.5° |
| C2 | C6 | H18 | 109.5° | 109.5° |
| C2 | C6 | H19 | 109.5° | 109.5° |
| N1 | C2 | C3 | 106.0° | 108.1° |
| C2 | N1 | N5 | 110.4° | 108.6° |
| C2 | C3 | C7 | 126.0° | 126.2° |
| C2 | C3 | C4 | 105.5° | 107.5° |
| N1 | N5 | C8 | 123.0° | 125.9° |
| N1 | N5 | C4 | 109.3° | 108.2° |
| N20 | C19 | C13 | 107.7° | 107.9° |
| C19 | N20 | N22 | 111.9° | 109.9° |
| N20 | C19 | H8 | 126.2° | 126.0° |
| C19 | N20 | H22 | 124.0° | 125.0° |
| C19 | C13 | C7 | 135.6° | 135.0° |
| C19 | C13 | C14 | 102.2° | 106.6° |
| C13 | C19 | H8 | 126.2° | 126.1° |
| C7 | C3 | C4 | 128.5° | 126.2° |
| C3 | C7 | C13 | 119.3° | 120.7° |
| C3 | C7 | C17 | 123.7° | 120.7° |
| C3 | C4 | N5 | 108.5° | 107.5° |
| C3 | C4 | C21 | 125.7° | 126.2° |
| N20 | N22 | C14 | 107.6° | 108.9° |
| N22 | N20 | H22 | 124.0° | 125.1° |
| C8 | N5 | C4 | 126.6° | 125.9° |
| N5 | C8 | C12 | 124.2° | 120.0° |
| N5 | C8 | C9 | 116.0° | 120.0° |
| N5 | C4 | C21 | 125.8° | 126.2° |
| C7 | C13 | C14 | 122.1° | 118.3° |
| C13 | C7 | C17 | 116.9° | 118.6° |
| C13 | C14 | N22 | 110.5° | 106.7° |
| C13 | C14 | C15 | 121.3° | 118.6° |
| C7 | C17 | C18 | 120.5° | 119.3° |
| C7 | C17 | C16 | 120.7° | 121.4° |
| C8 | C12 | C11 | 120.2° | 120.0° |
| C12 | C8 | C9 | 118.8° | 120.0° |
| C8 | C12 | H2 | 119.9° | 120.0° |
| C12 | C11 | C23 | 119.9° | 120.0° |
| C12 | C11 | H1 | 120.0° | 120.0° |
| C11 | C12 | H2 | 119.9° | 119.9° |
| N22 | C14 | C15 | 128.1° | 134.7° |
| C14 | C15 | C16 | 117.3° | 120.5° |
| C14 | C15 | H3 | 121.4° | 119.8° |
| C18 | C17 | C16 | 118.8° | 119.3° |
| C17 | C18 | H5 | 109.5° | 109.5° |
| C17 | C18 | H6 | 109.5° | 109.5° |
| C17 | C18 | H7 | 109.5° | 109.5° |
| C17 | C16 | C15 | 121.5° | 122.6° |
| C17 | C16 | H4 | 119.2° | 118.7° |
| C8 | C9 | C10 | 120.4° | 120.0° |
| C8 | C9 | H20 | 119.8° | 120.0° |
| C4 | C21 | H9 | 109.5° | 109.4° |
| C4 | C21 | H10 | 109.5° | 109.5° |
| C4 | C21 | H11 | 109.5° | 109.5° |
| C16 | C15 | H3 | 121.4° | 119.7° |
| C15 | C16 | H4 | 119.3° | 118.7° |
| C11 | C23 | C10 | 118.4° | 120.0° |
| C11 | C23 | N24 | 124.8° | 119.9° |
| C23 | C11 | H1 | 120.1° | 120.0° |
| C9 | C10 | C23 | 121.7° | 120.0° |
| C10 | C9 | H20 | 119.9° | 119.9° |
| C9 | C10 | H21 | 119.2° | 120.0° |
| C10 | C23 | N24 | 116.6° | 120.0° |
| C23 | C10 | H21 | 119.1° | 120.0° |
| C23 | N24 | C25 | 129.4° | 120.0° |
| C23 | N24 | H23 | 115.3° | 119.9° |
| C28 | C26 | C25 | 110.9° | 109.5° |
| C28 | C26 | H12 | 109.1° | 109.5° |
| C28 | C26 | H13 | 109.1° | 109.5° |
| C26 | C28 | H14 | 109.5° | 109.5° |
| C26 | C28 | H15 | 109.5° | 109.5° |
| C26 | C28 | H16 | 109.5° | 109.5° |
| N24 | C25 | O27 | 125.6° | 120.0° |
| N24 | C25 | C26 | 117.6° | 120.0° |
| C25 | N24 | H23 | 115.3° | 120.0° |
| O27 | C25 | C26 | 116.6° | 120.0° |
| C25 | C26 | H12 | 109.1° | 109.4° |
| C25 | C26 | H13 | 109.1° | 109.5° |
| H5 | C18 | H6 | 109.4° | 109.4° |
| H5 | C18 | H7 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.4° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H9 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H14 | C28 | H15 | 109.5° | 109.4° |
| H14 | C28 | H16 | 109.5° | 109.5° |
| H15 | C28 | H16 | 109.5° | 109.5° |
| H17 | C6 | H18 | 109.5° | 109.5° |
| H17 | C6 | H19 | 109.5° | 109.5° |
| H18 | C6 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C2 | N1 | C3 | 178.1° | 179.8° |
| C6 | C2 | N1 | N5 | 178.3° | 179.7° |
| C6 | C2 | C3 | C7 | 0.8° | 0.3° |
| C6 | C2 | C3 | C4 | 179.1° | 179.7° |
| C2 | C6 | H17 | H18 | 120.0° | 120.0° |
| C2 | C6 | H17 | H19 | 120.0° | 120.0° |
| C2 | C6 | H18 | H19 | 120.0° | 120.0° |
| N1 | C2 | C3 | C7 | 177.2° | 180.0° |
| N1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | N1 | N5 | C8 | 174.1° | 180.0° |
| C2 | N1 | N5 | C4 | 4.9° | 0.0° |
| N1 | C2 | C6 | H17 | 0.0° | 90.0° |
| N1 | C2 | C6 | H18 | 120.0° | 150.0° |
| N1 | C2 | C6 | H19 | 120.0° | 30.0° |
| C3 | C2 | N1 | N5 | 3.6° | 0.0° |
| C2 | C3 | C7 | C4 | 177.9° | 180.0° |
| C2 | C3 | C4 | N5 | 1.8° | 0.0° |
| C2 | C3 | C7 | C13 | 68.9° | 90.0° |
| C2 | C3 | C7 | C17 | 108.7° | 90.0° |
| C2 | C3 | C4 | C21 | 178.1° | 180.0° |
| C3 | C2 | C6 | H17 | 177.7° | 89.7° |
| C3 | C2 | C6 | H18 | 57.7° | 30.3° |
| C3 | C2 | C6 | H19 | 62.3° | 150.3° |
| N1 | N5 | C4 | C3 | 4.0° | 0.0° |
| N1 | N5 | C8 | C4 | 167.3° | 180.0° |
| N1 | N5 | C8 | C12 | 76.1° | 137.4° |
| N1 | N5 | C8 | C9 | 92.6° | 42.5° |
| N1 | N5 | C4 | C21 | 175.9° | 180.0° |
| N20 | C19 | C13 | H8 | 180.0° | 179.8° |
| C19 | N20 | N22 | H22 | 180.0° | 179.8° |
| N20 | C19 | C13 | C7 | 177.9° | 179.9° |
| N20 | C19 | C13 | C14 | 0.0° | 0.3° |
| C19 | N20 | N22 | C14 | 2.0° | 0.1° |
| C19 | C13 | C7 | C3 | 1.9° | 0.4° |
| C13 | C19 | N20 | N22 | 1.2° | 0.3° |
| C19 | C13 | C7 | C14 | 177.6° | 179.6° |
| C19 | C13 | C7 | C17 | 179.6° | 179.6° |
| C19 | C13 | C14 | N22 | 1.2° | 0.2° |
| C19 | C13 | C14 | C15 | 177.9° | 179.7° |
| C13 | C19 | N20 | H22 | 178.8° | 180.0° |
| C7 | C3 | C4 | N5 | 179.9° | 180.0° |
| C3 | C7 | C13 | C17 | 177.7° | 180.0° |
| C3 | C7 | C13 | C14 | 179.5° | 180.0° |
| C3 | C7 | C17 | C18 | 1.7° | 0.1° |
| C3 | C7 | C17 | C16 | 179.9° | 180.0° |
| C7 | C3 | C4 | C21 | 0.1° | 0.0° |
| C3 | C4 | N5 | C8 | 172.7° | 180.0° |
| C3 | C4 | N5 | C21 | 179.9° | 180.0° |
| C4 | C3 | C7 | C13 | 109.0° | 90.0° |
| C4 | C3 | C7 | C17 | 73.4° | 90.0° |
| C3 | C4 | C21 | H9 | 90.0° | 86.6° |
| C3 | C4 | C21 | H10 | 150.0° | 153.4° |
| C3 | C4 | C21 | H11 | 30.1° | 33.4° |
| N20 | N22 | C14 | C13 | 2.0° | 0.1° |
| N20 | N22 | C14 | C15 | 178.3° | 179.9° |
| N22 | N20 | C19 | H8 | 178.8° | 180.0° |
| N5 | C8 | C12 | C9 | 168.4° | 180.0° |
| N5 | C8 | C12 | C11 | 176.6° | 180.0° |
| C8 | N5 | C4 | C21 | 7.2° | 0.0° |
| N5 | C8 | C9 | C10 | 177.2° | 179.7° |
| N5 | C8 | C12 | H2 | 3.4° | 0.0° |
| N5 | C8 | C9 | H20 | 2.8° | 0.0° |
| C4 | N5 | C8 | C12 | 116.6° | 42.6° |
| C4 | N5 | C8 | C9 | 74.7° | 137.4° |
| N5 | C4 | C21 | H9 | 90.0° | 93.4° |
| N5 | C4 | C21 | H10 | 30.0° | 26.6° |
| N5 | C4 | C21 | H11 | 150.0° | 146.6° |
| C7 | C13 | C14 | N22 | 179.5° | 180.0° |
| C7 | C13 | C14 | C15 | 3.9° | 0.0° |
| C13 | C7 | C17 | C18 | 179.3° | 180.0° |
| C13 | C7 | C17 | C16 | 2.3° | 0.1° |
| C7 | C13 | C19 | H8 | 2.1° | 0.3° |
| C14 | C13 | C7 | C17 | 2.8° | 0.0° |
| C13 | C14 | N22 | C15 | 176.4° | 180.0° |
| C13 | C14 | C15 | C16 | 4.2° | 0.0° |
| C13 | C14 | C15 | H3 | 175.8° | 179.9° |
| C14 | C13 | C19 | H8 | 180.0° | 179.9° |
| C7 | C17 | C18 | C16 | 178.4° | 179.9° |
| C7 | C17 | C16 | C15 | 2.9° | 0.1° |
| C7 | C17 | C16 | H4 | 177.1° | 180.0° |
| C7 | C17 | C18 | H5 | 90.8° | 90.0° |
| C7 | C17 | C18 | H6 | 149.2° | 29.9° |
| C7 | C17 | C18 | H7 | 29.2° | 150.0° |
| C8 | C12 | C11 | H2 | 180.0° | 179.9° |
| C8 | C12 | C11 | C23 | 3.0° | 0.0° |
| C12 | C8 | C9 | C10 | 7.8° | 0.2° |
| C8 | C12 | C11 | H1 | 177.0° | 179.7° |
| C12 | C8 | C9 | H20 | 172.2° | 179.9° |
| C11 | C12 | C8 | C9 | 8.2° | 0.1° |
| C12 | C11 | C23 | H1 | 180.0° | 179.8° |
| C12 | C11 | C23 | C10 | 2.8° | 0.2° |
| C12 | C11 | C23 | N24 | 176.6° | 179.7° |
| N22 | C14 | C15 | C16 | 179.8° | 179.9° |
| N22 | C14 | C15 | H3 | 0.2° | 0.1° |
| C14 | N22 | N20 | H22 | 178.0° | 179.9° |
| C14 | C15 | C16 | C17 | 3.7° | 0.1° |
| C14 | C15 | C16 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | H4 | 176.3° | 180.0° |
| C18 | C17 | C16 | C15 | 178.7° | 180.0° |
| C18 | C17 | C16 | H4 | 1.3° | 0.1° |
| C17 | C18 | H5 | H6 | 120.0° | 120.0° |
| C17 | C18 | H5 | H7 | 120.0° | 120.0° |
| C17 | C18 | H6 | H7 | 120.0° | 120.1° |
| C17 | C16 | C15 | H4 | 180.0° | 179.9° |
| C17 | C16 | C15 | H3 | 176.3° | 179.9° |
| C16 | C17 | C18 | H5 | 90.8° | 90.1° |
| C16 | C17 | C18 | H6 | 29.2° | 150.0° |
| C16 | C17 | C18 | H7 | 149.2° | 29.9° |
| C8 | C9 | C10 | H20 | 180.0° | 179.7° |
| C8 | C9 | C10 | C23 | 2.1° | 0.5° |
| C9 | C8 | C12 | H2 | 171.8° | 180.0° |
| C8 | C9 | C10 | H21 | 177.9° | 180.0° |
| C4 | C21 | H9 | H10 | 120.0° | 120.0° |
| C4 | C21 | H9 | H11 | 120.0° | 120.0° |
| C4 | C21 | H10 | H11 | 120.0° | 120.0° |
| C11 | C23 | C10 | C9 | 3.3° | 0.5° |
| C11 | C23 | C10 | N24 | 174.3° | 180.0° |
| C11 | C23 | N24 | C25 | 35.1° | 33.1° |
| C23 | C11 | C12 | H2 | 177.0° | 180.0° |
| C11 | C23 | C10 | H21 | 176.7° | 180.0° |
| C11 | C23 | N24 | H23 | 144.9° | 147.0° |
| C9 | C10 | C23 | H21 | 180.0° | 179.5° |
| C9 | C10 | C23 | N24 | 177.6° | 179.4° |
| C10 | C23 | N24 | C25 | 150.9° | 147.0° |
| C10 | C23 | C11 | H1 | 177.2° | 180.0° |
| C23 | C10 | C9 | H20 | 177.9° | 179.8° |
| C10 | C23 | N24 | H23 | 29.1° | 32.9° |
| C23 | N24 | C25 | H23 | 180.0° | 179.9° |
| C23 | N24 | C25 | O27 | 4.1° | 5.3° |
| C23 | N24 | C25 | C26 | 178.6° | 174.6° |
| N24 | C23 | C11 | H1 | 3.4° | 0.0° |
| N24 | C23 | C10 | H21 | 2.4° | 0.1° |
| C28 | C26 | C25 | N24 | 110.9° | 180.0° |
| C28 | C26 | C25 | O27 | 64.1° | 0.1° |
| C28 | C26 | C25 | H12 | 120.2° | 120.0° |
| C28 | C26 | C25 | H13 | 120.2° | 120.0° |
| C28 | C26 | H12 | H13 | 119.3° | 120.0° |
| C26 | C28 | H14 | H15 | 120.0° | 120.0° |
| C26 | C28 | H14 | H16 | 120.0° | 120.0° |
| C26 | C28 | H15 | H16 | 120.0° | 120.0° |
| N24 | C25 | O27 | C26 | 174.6° | 179.9° |
| N24 | C25 | C26 | H12 | 9.3° | 60.1° |
| N24 | C25 | C26 | H13 | 128.9° | 59.9° |
| O27 | C25 | C26 | H12 | 175.7° | 120.0° |
| O27 | C25 | C26 | H13 | 56.1° | 120.0° |
| O27 | C25 | N24 | H23 | 175.9° | 174.6° |
| C25 | C26 | H12 | H13 | 119.3° | 120.0° |
| C25 | C26 | C28 | H14 | 180.0° | 60.0° |
| C25 | C26 | C28 | H15 | 60.0° | 59.9° |
| C25 | C26 | C28 | H16 | 60.0° | 180.0° |
| C26 | C25 | N24 | H23 | 1.4° | 5.5° |
| H1 | C11 | C12 | H2 | 3.0° | 0.2° |
| H3 | C15 | C16 | H4 | 3.7° | 0.0° |
| H5 | C18 | H6 | H7 | 120.0° | 120.0° |
| H8 | C19 | N20 | H22 | 1.2° | 0.2° |
| H9 | C21 | H10 | H11 | 120.0° | 120.0° |
| H12 | C26 | C28 | H14 | 59.8° | 180.0° |
| H12 | C26 | C28 | H15 | 60.2° | 60.0° |
| H12 | C26 | C28 | H16 | 179.8° | 60.0° |
| H13 | C26 | C28 | H14 | 59.8° | 60.0° |
| H13 | C26 | C28 | H15 | 179.8° | 180.0° |
| H13 | C26 | C28 | H16 | 60.2° | 60.0° |
| H14 | C28 | H15 | H16 | 120.0° | 120.0° |
| H17 | C6 | H18 | H19 | 120.0° | 120.0° |
| H20 | C9 | C10 | H21 | 2.1° | 0.3° |
