O3H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | N5 | doub | 1.32Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| N5 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | N4 | sing | 1.39Å | 1.34Å | |
| N4 | C12 | sing | 1.47Å | 1.47Å | |
| N4 | C9 | sing | 1.47Å | 1.48Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | N3 | sing | 1.47Å | 1.48Å | |
| C10 | N3 | sing | 1.47Å | 1.50Å | |
| N3 | C18 | sing | 1.47Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | S1 | sing | 1.81Å | 1.81Å | |
| C5 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.73Å | |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| N1 | C7 | doub | 1.31Å | 1.34Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.37Å | 1.40Å | |
| C3 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C8 | sing | 1.47Å | 1.39Å | |
| N2 | C8 | sing | 1.35Å | 1.39Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H93 | sing | 1.09Å | 1.10Å | |
| C11 | H94 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H95 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H96 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H97 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C17 | C16 | 119.4° | 119.3° |
| C17 | C13 | C14 | 119.0° | 118.5° |
| C17 | C13 | H13 | 120.5° | 120.7° |
| C13 | C17 | H17 | 120.3° | 120.4° |
| C17 | C16 | N5 | 119.8° | 120.8° |
| C17 | C16 | H16 | 120.1° | 119.6° |
| C16 | C17 | H17 | 120.3° | 120.3° |
| C13 | C14 | C15 | 121.1° | 119.1° |
| C13 | C14 | H14 | 119.4° | 120.4° |
| C14 | C13 | H13 | 120.5° | 120.8° |
| C16 | N5 | C15 | 121.5° | 121.6° |
| N5 | C16 | H16 | 120.1° | 119.5° |
| C14 | C15 | N5 | 119.1° | 120.6° |
| C14 | C15 | N4 | 121.7° | 119.7° |
| C15 | C14 | H14 | 119.4° | 120.5° |
| N5 | C15 | N4 | 119.0° | 119.7° |
| C15 | N4 | C12 | 121.9° | 111.0° |
| C15 | N4 | C9 | 122.6° | 111.0° |
| C12 | N4 | C9 | 115.4° | 110.9° |
| N4 | C12 | C11 | 110.6° | 109.4° |
| N4 | C12 | H95 | 109.2° | 109.4° |
| N4 | C12 | H12 | 109.2° | 109.5° |
| N4 | C9 | C10 | 109.5° | 109.3° |
| N4 | C9 | H92 | 109.4° | 109.5° |
| N4 | C9 | H91 | 109.4° | 109.6° |
| C12 | C11 | N3 | 113.5° | 109.4° |
| C12 | C11 | H94 | 108.4° | 109.5° |
| C12 | C11 | H11 | 108.5° | 109.5° |
| C11 | C12 | H95 | 109.2° | 109.5° |
| C11 | C12 | H12 | 109.2° | 109.5° |
| C9 | C10 | N3 | 113.5° | 109.4° |
| C9 | C10 | H10 | 108.5° | 109.5° |
| C9 | C10 | H93 | 108.5° | 109.5° |
| C10 | C9 | H92 | 109.5° | 109.5° |
| C10 | C9 | H91 | 109.5° | 109.4° |
| C11 | N3 | C10 | 97.4° | 110.9° |
| C11 | N3 | C18 | 106.8° | 111.1° |
| N3 | C11 | H94 | 108.5° | 109.5° |
| N3 | C11 | H11 | 108.4° | 109.5° |
| C10 | N3 | C18 | 108.7° | 111.0° |
| N3 | C10 | H10 | 108.4° | 109.5° |
| N3 | C10 | H93 | 108.4° | 109.5° |
| N3 | C18 | C19 | 109.1° | 109.4° |
| N3 | C18 | H18 | 109.6° | 109.5° |
| N3 | C18 | H96 | 109.6° | 109.4° |
| C18 | C19 | S1 | 111.0° | 109.4° |
| C19 | C18 | H18 | 109.6° | 109.5° |
| C19 | C18 | H96 | 109.6° | 109.4° |
| C18 | C19 | H19 | 109.1° | 109.5° |
| C18 | C19 | H97 | 109.1° | 109.5° |
| C19 | S1 | C7 | 103.0° | 100.0° |
| S1 | C19 | H19 | 109.1° | 109.5° |
| S1 | C19 | H97 | 109.1° | 109.4° |
| C4 | C5 | C6 | 120.1° | 119.7° |
| C5 | C4 | C3 | 120.0° | 120.9° |
| C5 | C4 | H4 | 120.0° | 119.6° |
| C4 | C5 | H5 | 120.0° | 120.2° |
| C5 | C6 | N1 | 120.0° | 121.6° |
| C5 | C6 | C1 | 119.6° | 119.2° |
| C6 | C5 | H5 | 119.9° | 120.1° |
| S1 | C7 | N1 | 121.7° | 118.4° |
| S1 | C7 | N2 | 117.8° | 118.5° |
| C6 | N1 | C7 | 120.9° | 121.6° |
| N1 | C6 | C1 | 120.4° | 119.2° |
| N1 | C7 | N2 | 120.6° | 123.1° |
| C4 | C3 | C2 | 120.0° | 120.8° |
| C4 | C3 | H31 | 120.0° | 119.6° |
| C3 | C4 | H4 | 120.0° | 119.5° |
| C6 | C1 | C2 | 120.6° | 119.9° |
| C6 | C1 | C8 | 119.9° | 118.2° |
| C7 | N2 | C8 | 119.8° | 120.5° |
| C7 | N2 | H22 | 120.1° | 119.8° |
| C3 | C2 | C1 | 119.7° | 119.5° |
| C3 | C2 | H21 | 120.1° | 120.2° |
| C2 | C3 | H31 | 120.0° | 119.6° |
| C2 | C1 | C8 | 119.5° | 121.9° |
| C1 | C2 | H21 | 120.1° | 120.3° |
| C1 | C8 | N2 | 118.4° | 117.5° |
| C1 | C8 | O1 | 121.5° | 121.3° |
| N2 | C8 | O1 | 120.1° | 121.2° |
| C8 | N2 | H22 | 120.1° | 119.8° |
| H10 | C10 | H93 | 109.5° | 109.5° |
| H94 | C11 | H11 | 109.5° | 109.5° |
| H95 | C12 | H12 | 109.5° | 109.5° |
| H18 | C18 | H96 | 109.4° | 109.5° |
| H19 | C19 | H97 | 109.5° | 109.5° |
| H92 | C9 | H91 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C17 | C16 | N5 | 0.0° | 0.2° |
| C17 | C13 | C14 | C15 | 3.3° | 0.0° |
| C17 | C13 | C14 | H14 | 176.7° | 179.7° |
| C13 | C17 | C16 | H16 | 180.0° | 179.7° |
| C16 | C17 | C13 | C14 | 1.1° | 0.1° |
| C17 | C16 | N5 | H16 | 180.0° | 179.5° |
| C17 | C16 | N5 | C15 | 1.2° | 0.5° |
| C16 | C17 | C13 | H13 | 178.9° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | N5 | 4.4° | 0.3° |
| C13 | C14 | C15 | N4 | 179.9° | 179.7° |
| C14 | C13 | C17 | H17 | 178.9° | 180.0° |
| C16 | N5 | C15 | C14 | 3.4° | 0.5° |
| C16 | N5 | C15 | N4 | 179.1° | 179.5° |
| N5 | C16 | C17 | H17 | 179.9° | 179.8° |
| C14 | C15 | N5 | N4 | 175.8° | 180.0° |
| C14 | C15 | N4 | C12 | 0.1° | 180.0° |
| C14 | C15 | N4 | C9 | 176.1° | 56.2° |
| C15 | C14 | C13 | H13 | 176.7° | 180.0° |
| N5 | C15 | N4 | C12 | 175.7° | 0.0° |
| N5 | C15 | N4 | C9 | 0.4° | 123.8° |
| N5 | C15 | C14 | H14 | 175.6° | 180.0° |
| C15 | N5 | C16 | H16 | 178.8° | 180.0° |
| C15 | N4 | C12 | C9 | 176.4° | 123.8° |
| C15 | N4 | C12 | C11 | 141.8° | 176.8° |
| C15 | N4 | C9 | C10 | 141.6° | 176.8° |
| C15 | N4 | C12 | H95 | 98.0° | 56.9° |
| C15 | N4 | C12 | H12 | 21.6° | 63.1° |
| N4 | C15 | C14 | H14 | 0.1° | 0.0° |
| C15 | N4 | C9 | H92 | 21.6° | 63.2° |
| C15 | N4 | C9 | H91 | 98.3° | 56.9° |
| N4 | C12 | C11 | H95 | 120.1° | 119.9° |
| N4 | C12 | C11 | H12 | 120.2° | 120.0° |
| C12 | N4 | C9 | C10 | 42.0° | 59.3° |
| N4 | C12 | C11 | N3 | 59.1° | 58.4° |
| N4 | C12 | C11 | H94 | 179.7° | 178.4° |
| N4 | C12 | C11 | H11 | 61.5° | 61.5° |
| N4 | C12 | H95 | H12 | 119.5° | 120.0° |
| C12 | N4 | C9 | H92 | 162.1° | 60.6° |
| C12 | N4 | C9 | H91 | 78.0° | 179.3° |
| C9 | N4 | C12 | C11 | 41.8° | 59.4° |
| N4 | C9 | C10 | H92 | 120.0° | 120.0° |
| N4 | C9 | C10 | H91 | 120.0° | 120.0° |
| N4 | C9 | C10 | N3 | 59.3° | 58.4° |
| N4 | C9 | C10 | H10 | 61.3° | 61.6° |
| N4 | C9 | C10 | H93 | 179.9° | 178.4° |
| C9 | N4 | C12 | H95 | 78.3° | 179.3° |
| C9 | N4 | C12 | H12 | 162.0° | 60.7° |
| N4 | C9 | H92 | H91 | 119.9° | 120.2° |
| C12 | C11 | N3 | H94 | 120.6° | 120.0° |
| C12 | C11 | N3 | H11 | 120.6° | 120.0° |
| C12 | C11 | N3 | C10 | 68.7° | 59.3° |
| C12 | C11 | N3 | C18 | 179.2° | 176.8° |
| C12 | C11 | H94 | H11 | 118.1° | 120.1° |
| C11 | C12 | H95 | H12 | 119.5° | 120.1° |
| C9 | C10 | N3 | C11 | 69.4° | 59.3° |
| C9 | C10 | N3 | H10 | 120.6° | 119.9° |
| C9 | C10 | N3 | H93 | 120.6° | 119.9° |
| C9 | C10 | N3 | C18 | 180.0° | 176.8° |
| C9 | C10 | H10 | H93 | 118.2° | 120.0° |
| C10 | C9 | H92 | H91 | 120.0° | 120.0° |
| C11 | N3 | C10 | C18 | 110.6° | 123.9° |
| C11 | N3 | C18 | C19 | 75.6° | 66.2° |
| C11 | N3 | C10 | H10 | 51.2° | 60.6° |
| C11 | N3 | C10 | H93 | 170.0° | 179.3° |
| N3 | C11 | H94 | H11 | 118.1° | 120.0° |
| N3 | C11 | C12 | H95 | 61.1° | 178.4° |
| N3 | C11 | C12 | H12 | 179.2° | 61.6° |
| C11 | N3 | C18 | H18 | 44.4° | 173.8° |
| C11 | N3 | C18 | H96 | 164.4° | 53.7° |
| C10 | N3 | C18 | C19 | 179.8° | 170.0° |
| N3 | C10 | H10 | H93 | 118.1° | 120.1° |
| C10 | N3 | C11 | H94 | 170.7° | 179.3° |
| C10 | N3 | C11 | H11 | 51.9° | 60.7° |
| C10 | N3 | C18 | H18 | 59.8° | 50.0° |
| C10 | N3 | C18 | H96 | 60.3° | 70.1° |
| N3 | C10 | C9 | H92 | 179.3° | 61.6° |
| N3 | C10 | C9 | H91 | 60.7° | 178.4° |
| N3 | C18 | C19 | H18 | 120.0° | 120.0° |
| N3 | C18 | C19 | H96 | 120.0° | 119.9° |
| N3 | C18 | C19 | S1 | 59.0° | 179.9° |
| C18 | N3 | C10 | H10 | 59.4° | 63.3° |
| C18 | N3 | C10 | H93 | 59.4° | 56.8° |
| C18 | N3 | C11 | H94 | 58.6° | 56.9° |
| C18 | N3 | C11 | H11 | 60.2° | 63.2° |
| N3 | C18 | H18 | H96 | 120.2° | 120.0° |
| N3 | C18 | C19 | H19 | 61.2° | 60.1° |
| N3 | C18 | C19 | H97 | 179.2° | 60.0° |
| C18 | C19 | S1 | H19 | 120.2° | 120.0° |
| C18 | C19 | S1 | H97 | 120.2° | 120.0° |
| C18 | C19 | S1 | C7 | 179.7° | 180.0° |
| C19 | C18 | H18 | H96 | 120.2° | 120.0° |
| C18 | C19 | H19 | H97 | 119.3° | 120.1° |
| C19 | S1 | C7 | N1 | 2.7° | 0.3° |
| C19 | S1 | C7 | N2 | 178.0° | 180.0° |
| S1 | C19 | C18 | H18 | 178.9° | 60.1° |
| S1 | C19 | C18 | H96 | 61.0° | 60.0° |
| S1 | C19 | H19 | H97 | 119.3° | 120.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 180.0° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.3° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H31 | 179.9° | 180.0° |
| C5 | C6 | N1 | C1 | 179.8° | 179.7° |
| C5 | C6 | N1 | C7 | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.6° |
| C5 | C6 | C1 | C8 | 179.9° | 180.0° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| S1 | C7 | N1 | C6 | 179.8° | 179.7° |
| S1 | C7 | N1 | N2 | 179.3° | 179.7° |
| S1 | C7 | N2 | C8 | 180.0° | 180.0° |
| C7 | S1 | C19 | H19 | 60.1° | 60.0° |
| C7 | S1 | C19 | H97 | 59.5° | 60.1° |
| S1 | C7 | N2 | H22 | 0.0° | 0.3° |
| C6 | N1 | C7 | N2 | 0.6° | 0.0° |
| N1 | C6 | C1 | C2 | 180.0° | 179.7° |
| N1 | C6 | C1 | C8 | 0.1° | 0.3° |
| N1 | C6 | C5 | H5 | 0.0° | 0.1° |
| C7 | N1 | C6 | C1 | 0.2° | 0.3° |
| N1 | C7 | N2 | C8 | 0.8° | 0.3° |
| N1 | C7 | N2 | H22 | 179.2° | 180.0° |
| C4 | C3 | C2 | H31 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.3° |
| C4 | C3 | C2 | H21 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.6° |
| C6 | C1 | C2 | C8 | 179.9° | 179.4° |
| C6 | C1 | C8 | N2 | 0.1° | 0.0° |
| C6 | C1 | C8 | O1 | 180.0° | 180.0° |
| C6 | C1 | C2 | H21 | 179.9° | 179.7° |
| C1 | C6 | C5 | H5 | 179.8° | 179.8° |
| C7 | N2 | C8 | C1 | 0.5° | 0.3° |
| C7 | N2 | C8 | H22 | 180.0° | 179.7° |
| C7 | N2 | C8 | O1 | 179.6° | 179.8° |
| C3 | C2 | C1 | H21 | 180.0° | 179.7° |
| C3 | C2 | C1 | C8 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| C2 | C1 | C8 | N2 | 179.8° | 179.4° |
| C2 | C1 | C8 | O1 | 0.1° | 0.5° |
| C1 | C2 | C3 | H31 | 179.9° | 179.7° |
| C1 | C8 | N2 | O1 | 179.9° | 180.0° |
| C8 | C1 | C2 | H21 | 0.0° | 0.3° |
| C1 | C8 | N2 | H22 | 179.5° | 180.0° |
| O1 | C8 | N2 | H22 | 0.4° | 0.1° |
| H21 | C2 | C3 | H31 | 0.0° | 0.0° |
| H31 | C3 | C4 | H4 | 0.1° | 0.1° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H10 | C10 | C9 | H92 | 58.7° | 178.4° |
| H10 | C10 | C9 | H91 | 178.7° | 58.4° |
| H93 | C10 | C9 | H92 | 60.1° | 58.4° |
| H93 | C10 | C9 | H91 | 59.9° | 61.6° |
| H94 | C11 | C12 | H95 | 59.5° | 61.7° |
| H94 | C11 | C12 | H12 | 60.2° | 58.4° |
| H11 | C11 | C12 | H95 | 178.3° | 58.4° |
| H11 | C11 | C12 | H12 | 58.6° | 178.5° |
| H14 | C14 | C13 | H13 | 3.3° | 0.3° |
| H16 | C16 | C17 | H17 | 0.0° | 0.3° |
| H18 | C18 | C19 | H19 | 58.7° | 59.9° |
| H18 | C18 | C19 | H97 | 60.9° | 180.0° |
| H96 | C18 | C19 | H19 | 178.8° | 180.0° |
| H96 | C18 | C19 | H97 | 59.2° | 59.9° |
| H13 | C13 | C17 | H17 | 1.1° | 0.0° |
