O1Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.41Å | 1.44Å | Aromatic |
| C5 | C1 | sing | 1.42Å | 1.49Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.45Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C14 | S1 | sing | 1.71Å | 1.71Å | Aromatic |
| C3 | C2 | sing | 1.36Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | N2 | sing | 1.31Å | 1.36Å | Aromatic |
| N2 | C14 | doub | 1.30Å | 1.36Å | Aromatic |
| C10 | C3 | doub | 1.41Å | 1.46Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | N3 | sing | 1.38Å | 1.38Å | |
| N3 | C15 | sing | 1.46Å | 1.47Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| O3 | C11 | doub | 1.22Å | 1.36Å | |
| C10 | C4 | sing | 1.38Å | 1.47Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | C13 | sing | 1.39Å | 1.36Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| C5 | C9 | sing | 1.41Å | 1.45Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.45Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.39Å | 1.45Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | doub | 1.36Å | 1.45Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | sing | 1.48Å | 1.36Å | |
| C12 | C11 | sing | 1.41Å | 1.50Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.57Å | |
| C15 | C20 | sing | 1.53Å | 1.55Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 119.5° | 119.7° |
| C2 | C1 | C6 | 121.1° | 121.1° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C5 | C1 | C6 | 119.4° | 119.3° |
| C1 | C5 | C4 | 119.4° | 119.5° |
| C1 | C5 | C9 | 119.6° | 119.4° |
| C1 | C6 | C7 | 119.9° | 119.7° |
| C1 | C6 | H6 | 120.0° | 120.1° |
| C12 | S1 | C14 | 88.9° | 90.6° |
| S1 | C12 | C11 | 121.0° | 126.2° |
| S1 | C12 | C13 | 111.9° | 107.7° |
| S1 | C14 | N2 | 115.2° | 110.9° |
| S1 | C14 | N3 | 122.6° | 124.6° |
| C3 | C2 | H2 | 119.9° | 119.9° |
| C2 | C3 | C10 | 121.7° | 120.8° |
| C2 | C3 | H3 | 119.1° | 119.6° |
| C13 | N2 | C14 | 110.5° | 117.3° |
| N2 | C13 | N4 | 121.8° | 123.2° |
| N2 | C13 | C12 | 113.5° | 113.6° |
| N2 | C14 | N3 | 122.2° | 124.6° |
| C10 | C3 | H3 | 119.2° | 119.5° |
| C3 | C10 | C4 | 118.0° | 120.5° |
| C3 | C10 | C11 | 121.9° | 119.8° |
| C14 | N3 | C15 | 119.2° | 120.0° |
| C14 | N3 | HN3 | 106.3° | 120.0° |
| C15 | N3 | HN3 | 106.4° | 120.0° |
| N3 | C15 | C16 | 111.6° | 109.5° |
| N3 | C15 | C20 | 110.2° | 109.5° |
| N3 | C15 | H15 | 107.7° | 109.4° |
| O3 | C11 | C10 | 118.8° | 119.9° |
| O3 | C11 | C12 | 116.9° | 120.1° |
| C10 | C4 | C5 | 121.1° | 119.4° |
| C10 | C4 | H4 | 119.5° | 120.3° |
| C4 | C10 | C11 | 120.1° | 119.7° |
| C5 | C4 | H4 | 119.4° | 120.3° |
| C4 | C5 | C9 | 121.0° | 121.1° |
| C13 | N4 | HN4 | 109.5° | 120.0° |
| C13 | N4 | HN4A | 109.5° | 120.0° |
| N4 | C13 | C12 | 124.8° | 123.2° |
| HN4 | N4 | HN4A | 109.5° | 120.0° |
| C5 | C9 | C8 | 119.8° | 119.7° |
| C5 | C9 | H9 | 120.1° | 120.2° |
| C7 | C6 | H6 | 120.1° | 120.2° |
| C6 | C7 | C8 | 120.8° | 121.0° |
| C6 | C7 | H7 | 119.6° | 119.5° |
| C8 | C7 | H7 | 119.6° | 119.5° |
| C7 | C8 | C9 | 120.5° | 120.9° |
| C7 | C8 | H8 | 119.8° | 119.6° |
| C9 | C8 | H8 | 119.7° | 119.5° |
| C8 | C9 | H9 | 120.1° | 120.2° |
| C10 | C11 | C12 | 124.3° | 120.0° |
| C11 | C12 | C13 | 127.1° | 126.1° |
| C16 | C15 | C20 | 109.9° | 109.5° |
| C16 | C15 | H15 | 108.0° | 109.5° |
| C15 | C16 | C17 | 111.2° | 109.5° |
| C15 | C16 | H16 | 108.9° | 109.5° |
| C15 | C16 | H16A | 108.9° | 109.5° |
| C20 | C15 | H15 | 109.5° | 109.5° |
| C15 | C20 | C19 | 111.2° | 109.5° |
| C15 | C20 | H20 | 108.9° | 109.5° |
| C15 | C20 | H20A | 108.9° | 109.4° |
| C17 | C16 | H16 | 108.9° | 109.4° |
| C17 | C16 | H16A | 108.9° | 109.5° |
| C16 | C17 | C18 | 111.2° | 109.5° |
| C16 | C17 | H17 | 108.9° | 109.5° |
| C16 | C17 | H17A | 108.9° | 109.4° |
| H16 | C16 | H16A | 110.0° | 109.4° |
| C18 | C17 | H17 | 108.9° | 109.5° |
| C18 | C17 | H17A | 108.9° | 109.4° |
| C17 | C18 | C19 | 112.3° | 109.5° |
| C17 | C18 | H18 | 108.5° | 109.4° |
| C17 | C18 | H18A | 108.5° | 109.5° |
| H17 | C17 | H17A | 110.1° | 109.5° |
| C19 | C18 | H18 | 108.5° | 109.5° |
| C19 | C18 | H18A | 108.5° | 109.5° |
| C18 | C19 | C20 | 112.2° | 109.5° |
| C18 | C19 | H19 | 108.5° | 109.5° |
| C18 | C19 | H19A | 108.6° | 109.5° |
| H18 | C18 | H18A | 110.4° | 109.5° |
| C20 | C19 | H19 | 108.6° | 109.5° |
| C20 | C19 | H19A | 108.6° | 109.5° |
| C19 | C20 | H20 | 108.9° | 109.5° |
| C19 | C20 | H20A | 108.9° | 109.5° |
| H19 | C19 | H19A | 110.4° | 109.4° |
| H20 | C20 | H20A | 110.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | C6 | 179.9° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C10 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C5 | C4 | 0.2° | 0.3° |
| C2 | C1 | C5 | C9 | 180.0° | 179.8° |
| C2 | C1 | C6 | C7 | 179.8° | 180.0° |
| C2 | C1 | C6 | H6 | 0.2° | 0.1° |
| C5 | C1 | C2 | C3 | 0.4° | 0.3° |
| C5 | C1 | C2 | H2 | 179.6° | 179.7° |
| C1 | C5 | C4 | C10 | 0.1° | 0.1° |
| C1 | C5 | C4 | C9 | 179.7° | 179.9° |
| C1 | C5 | C4 | H4 | 179.8° | 180.0° |
| C5 | C1 | C6 | C7 | 0.0° | 0.3° |
| C5 | C1 | C6 | H6 | 180.0° | 179.8° |
| C1 | C5 | C9 | C8 | 0.2° | 0.4° |
| C1 | C5 | C9 | H9 | 179.8° | 179.9° |
| C6 | C1 | C2 | C3 | 179.4° | 180.0° |
| C6 | C1 | C2 | H2 | 0.6° | 0.0° |
| C6 | C1 | C5 | C4 | 179.6° | 180.0° |
| C6 | C1 | C5 | C9 | 0.1° | 0.1° |
| C1 | C6 | C7 | H6 | 180.0° | 179.9° |
| C1 | C6 | C7 | C8 | 0.1° | 0.0° |
| C1 | C6 | C7 | H7 | 179.9° | 179.9° |
| S1 | C12 | C13 | N2 | 1.1° | 0.0° |
| C12 | S1 | C14 | N2 | 0.8° | 0.0° |
| C12 | S1 | C14 | N3 | 178.7° | 180.0° |
| S1 | C12 | C11 | O3 | 179.5° | 173.5° |
| S1 | C12 | C13 | N4 | 179.7° | 180.0° |
| S1 | C12 | C11 | C10 | 2.5° | 6.5° |
| S1 | C12 | C11 | C13 | 179.9° | 180.0° |
| S1 | C14 | N2 | C13 | 0.4° | 0.0° |
| S1 | C14 | N2 | N3 | 179.5° | 179.9° |
| S1 | C14 | N3 | C15 | 13.5° | 180.0° |
| S1 | C14 | N3 | HN3 | 106.5° | 0.0° |
| C14 | S1 | C12 | C11 | 178.9° | 180.0° |
| C14 | S1 | C12 | C13 | 1.0° | 0.0° |
| C2 | C3 | C10 | H3 | 180.0° | 179.9° |
| C2 | C3 | C10 | C4 | 0.2° | 0.2° |
| C2 | C3 | C10 | C11 | 178.3° | 180.0° |
| H2 | C2 | C3 | C10 | 179.8° | 179.9° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C13 | N2 | C14 | N3 | 179.1° | 180.0° |
| N2 | C13 | N4 | C12 | 179.1° | 180.0° |
| N2 | C13 | N4 | HN4 | 0.0° | 0.0° |
| N2 | C13 | N4 | HN4A | 120.0° | 180.0° |
| N2 | C13 | C12 | C11 | 178.8° | 180.0° |
| N2 | C14 | N3 | C15 | 166.0° | 0.0° |
| N2 | C14 | N3 | HN3 | 74.0° | 179.9° |
| C14 | N2 | C13 | N4 | 179.7° | 180.0° |
| C14 | N2 | C13 | C12 | 0.4° | 0.0° |
| C3 | C10 | C11 | O3 | 45.8° | 28.1° |
| C3 | C10 | C4 | C11 | 178.5° | 179.8° |
| C3 | C10 | C4 | C5 | 0.3° | 0.1° |
| C3 | C10 | C4 | H4 | 179.6° | 179.8° |
| C3 | C10 | C11 | C12 | 131.1° | 151.9° |
| H3 | C3 | C10 | C4 | 179.8° | 179.7° |
| H3 | C3 | C10 | C11 | 1.7° | 0.1° |
| C14 | N3 | C15 | HN3 | 120.0° | 179.9° |
| C14 | N3 | C15 | C16 | 75.2° | 155.0° |
| C14 | N3 | C15 | C20 | 162.5° | 85.0° |
| C14 | N3 | C15 | H15 | 43.1° | 35.0° |
| N3 | C15 | C16 | C20 | 122.5° | 120.0° |
| N3 | C15 | C16 | H15 | 118.2° | 119.9° |
| N3 | C15 | C20 | H15 | 118.2° | 119.9° |
| N3 | C15 | C16 | C17 | 179.6° | 180.0° |
| N3 | C15 | C16 | H16 | 60.4° | 60.0° |
| N3 | C15 | C16 | H16A | 59.7° | 60.0° |
| N3 | C15 | C20 | C19 | 179.9° | 180.0° |
| N3 | C15 | C20 | H20 | 59.9° | 60.0° |
| N3 | C15 | C20 | H20A | 60.2° | 60.1° |
| HN3 | N3 | C15 | C16 | 164.8° | 25.1° |
| HN3 | N3 | C15 | C20 | 42.4° | 95.0° |
| HN3 | N3 | C15 | H15 | 76.9° | 145.0° |
| O3 | C11 | C10 | C4 | 135.8° | 151.7° |
| O3 | C11 | C10 | C12 | 177.0° | 180.0° |
| O3 | C11 | C12 | C13 | 0.4° | 6.5° |
| C10 | C4 | C5 | H4 | 180.0° | 179.9° |
| C10 | C4 | C5 | C9 | 179.6° | 180.0° |
| C4 | C10 | C11 | C12 | 47.3° | 28.3° |
| C4 | C5 | C9 | C8 | 179.5° | 179.5° |
| C4 | C5 | C9 | H9 | 0.5° | 0.0° |
| C5 | C4 | C10 | C11 | 178.1° | 179.9° |
| H4 | C4 | C5 | C9 | 0.4° | 0.1° |
| H4 | C4 | C10 | C11 | 1.9° | 0.0° |
| C13 | N4 | HN4 | HN4A | 120.0° | 179.9° |
| N4 | C13 | C12 | C11 | 0.4° | 0.0° |
| HN4 | N4 | C13 | C12 | 179.1° | 180.0° |
| HN4A | N4 | C13 | C12 | 60.9° | 0.0° |
| C5 | C9 | C8 | C7 | 0.1° | 0.7° |
| C5 | C9 | C8 | H9 | 180.0° | 179.5° |
| C5 | C9 | C8 | H8 | 179.9° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.5° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| H6 | C6 | C7 | C8 | 179.9° | 179.9° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.4° |
| C7 | C8 | C9 | H9 | 179.9° | 179.8° |
| H7 | C7 | C8 | C9 | 179.9° | 179.5° |
| H7 | C7 | C8 | H8 | 0.0° | 0.1° |
| H8 | C8 | C9 | H9 | 0.2° | 0.3° |
| C10 | C11 | C12 | C13 | 177.4° | 173.6° |
| C16 | C15 | C20 | H15 | 118.4° | 120.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 119.3° | 120.0° |
| C15 | C16 | C17 | C18 | 55.8° | 60.0° |
| C15 | C16 | C17 | H17 | 175.8° | 180.0° |
| C15 | C16 | C17 | H17A | 64.2° | 60.0° |
| C16 | C15 | C20 | C19 | 56.8° | 60.0° |
| C16 | C15 | C20 | H20 | 176.8° | 180.0° |
| C16 | C15 | C20 | H20A | 63.2° | 60.0° |
| C20 | C15 | C16 | C17 | 57.9° | 60.0° |
| C20 | C15 | C16 | H16 | 62.1° | 60.0° |
| C20 | C15 | C16 | H16A | 177.8° | 180.0° |
| C15 | C20 | C19 | C18 | 54.5° | 60.0° |
| C15 | C20 | C19 | H20 | 120.0° | 120.0° |
| C15 | C20 | C19 | H20A | 120.0° | 120.0° |
| C15 | C20 | C19 | H19 | 174.5° | 180.0° |
| C15 | C20 | C19 | H19A | 65.5° | 60.0° |
| C15 | C20 | H20 | H20A | 119.3° | 120.0° |
| H15 | C15 | C16 | C17 | 61.5° | 60.0° |
| H15 | C15 | C16 | H16 | 178.5° | 180.0° |
| H15 | C15 | C16 | H16A | 58.5° | 60.0° |
| H15 | C15 | C20 | C19 | 61.6° | 60.0° |
| H15 | C15 | C20 | H20 | 58.4° | 60.0° |
| H15 | C15 | C20 | H20A | 178.4° | 180.0° |
| C17 | C16 | H16 | H16A | 119.3° | 120.0° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C16 | C17 | H17 | H17A | 119.3° | 120.0° |
| C16 | C17 | C18 | C19 | 52.8° | 60.0° |
| C16 | C17 | C18 | H18 | 67.2° | 60.0° |
| C16 | C17 | C18 | H18A | 172.8° | 180.0° |
| H16 | C16 | C17 | C18 | 64.3° | 60.0° |
| H16 | C16 | C17 | H17 | 55.7° | 60.0° |
| H16 | C16 | C17 | H17A | 175.8° | 180.0° |
| H16A | C16 | C17 | C18 | 175.8° | 180.0° |
| H16A | C16 | C17 | H17 | 64.3° | 60.0° |
| H16A | C16 | C17 | H17A | 55.8° | 60.0° |
| C18 | C17 | H17 | H17A | 119.3° | 120.0° |
| C17 | C18 | C19 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18A | 118.8° | 120.0° |
| C17 | C18 | C19 | C20 | 52.4° | 60.0° |
| C17 | C18 | C19 | H19 | 172.4° | 180.0° |
| C17 | C18 | C19 | H19A | 67.6° | 60.1° |
| H17 | C17 | C18 | C19 | 172.8° | 180.0° |
| H17 | C17 | C18 | H18 | 52.8° | 60.0° |
| H17 | C17 | C18 | H18A | 67.2° | 60.0° |
| H17A | C17 | C18 | C19 | 67.2° | 60.0° |
| H17A | C17 | C18 | H18 | 172.8° | 180.0° |
| H17A | C17 | C18 | H18A | 52.8° | 60.0° |
| C19 | C18 | H18 | H18A | 118.8° | 120.0° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19A | 118.9° | 120.0° |
| C18 | C19 | C20 | H20 | 174.5° | 180.0° |
| C18 | C19 | C20 | H20A | 65.4° | 60.0° |
| H18 | C18 | C19 | C20 | 67.6° | 60.0° |
| H18 | C18 | C19 | H19 | 52.4° | 60.0° |
| H18 | C18 | C19 | H19A | 172.4° | 180.0° |
| H18A | C18 | C19 | C20 | 172.4° | 180.0° |
| H18A | C18 | C19 | H19 | 67.6° | 60.0° |
| H18A | C18 | C19 | H19A | 52.4° | 59.9° |
| C20 | C19 | H19 | H19A | 118.9° | 120.0° |
| C19 | C20 | H20 | H20A | 119.3° | 120.0° |
| H19 | C19 | C20 | H20 | 65.5° | 60.0° |
| H19 | C19 | C20 | H20A | 54.5° | 60.0° |
| H19A | C19 | C20 | H20 | 54.5° | 60.0° |
| H19A | C19 | C20 | H20A | 174.5° | 180.0° |
