0TP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | C6 | sing | 1.53Å | 1.51Å | |
| N1 | C10 | doub | 1.32Å | 1.40Å | Aromatic |
| N1 | C13 | sing | 1.32Å | 1.36Å | Aromatic |
| O1 | C3 | sing | 1.43Å | 1.47Å | |
| S1 | C9 | sing | 1.76Å | 1.62Å | Aromatic |
| S1 | C14 | sing | 1.75Å | 1.72Å | Aromatic |
| C2 | C16 | doub | 1.40Å | 1.47Å | Aromatic |
| C2 | C17 | sing | 1.38Å | 1.44Å | Aromatic |
| N2 | C10 | sing | 1.38Å | 1.33Å | |
| O2 | C12 | doub | 1.22Å | 1.24Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| N3 | C12 | sing | 1.35Å | 1.36Å | |
| N3 | C15 | sing | 1.47Å | 1.44Å | |
| C4 | N4 | sing | 1.47Å | 1.48Å | |
| N4 | C6 | sing | 1.47Å | 1.43Å | |
| N4 | C18 | sing | 1.40Å | 1.36Å | |
| C5 | C18 | sing | 1.39Å | 1.47Å | Aromatic |
| C5 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.45Å | 1.33Å | Aromatic |
| C7 | C14 | doub | 1.33Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.44Å | Aromatic |
| C8 | C10 | sing | 1.42Å | 1.47Å | Aromatic |
| C9 | C11 | sing | 1.42Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.47Å | |
| C11 | C13 | doub | 1.39Å | 1.43Å | Aromatic |
| C14 | C16 | sing | 1.48Å | 1.47Å | |
| C16 | C19 | sing | 1.40Å | 1.46Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.46Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C6 | 111.4° | 109.3° |
| C1 | O1 | C3 | 111.1° | 113.7° |
| O1 | C1 | H1 | 108.8° | 109.5° |
| O1 | C1 | H1A | 108.8° | 109.5° |
| C1 | C6 | N4 | 105.3° | 109.3° |
| C6 | C1 | H1 | 108.9° | 109.5° |
| C6 | C1 | H1A | 108.8° | 109.5° |
| C1 | C6 | H6 | 110.9° | 109.5° |
| C1 | C6 | H6A | 110.9° | 109.5° |
| C10 | N1 | C13 | 120.4° | 122.5° |
| N1 | C10 | N2 | 116.3° | 119.5° |
| N1 | C10 | C8 | 124.0° | 121.0° |
| N1 | C13 | C11 | 121.0° | 120.9° |
| N1 | C13 | H13 | 119.5° | 119.6° |
| O1 | C3 | C4 | 108.6° | 109.3° |
| O1 | C3 | H3 | 109.8° | 109.5° |
| O1 | C3 | H3A | 109.8° | 109.5° |
| C9 | S1 | C14 | 92.8° | 92.2° |
| S1 | C9 | C8 | 109.1° | 110.0° |
| S1 | C9 | C11 | 127.2° | 131.4° |
| S1 | C14 | C7 | 113.2° | 111.2° |
| S1 | C14 | C16 | 123.6° | 124.4° |
| C16 | C2 | C17 | 119.9° | 120.0° |
| C2 | C16 | C14 | 119.1° | 120.1° |
| C2 | C16 | C19 | 120.9° | 119.8° |
| C16 | C2 | H2 | 120.1° | 120.0° |
| C2 | C17 | C18 | 118.0° | 120.1° |
| C17 | C2 | H2 | 120.1° | 120.0° |
| C2 | C17 | H17 | 121.0° | 120.0° |
| N2 | C10 | C8 | 119.7° | 119.5° |
| C10 | N2 | HN2 | 109.5° | 120.0° |
| C10 | N2 | HN2A | 109.5° | 120.0° |
| O2 | C12 | N3 | 120.7° | 120.0° |
| O2 | C12 | C11 | 124.5° | 120.0° |
| C3 | C4 | N4 | 105.7° | 109.3° |
| C4 | C3 | H3 | 109.8° | 109.5° |
| C4 | C3 | H3A | 109.7° | 109.5° |
| C3 | C4 | H4 | 110.7° | 109.5° |
| C3 | C4 | H4A | 110.7° | 109.5° |
| C12 | N3 | C15 | 118.1° | 120.0° |
| N3 | C12 | C11 | 114.8° | 120.0° |
| C12 | N3 | HN3 | 121.0° | 120.0° |
| C15 | N3 | HN3 | 121.0° | 120.0° |
| N3 | C15 | H15 | 109.5° | 109.4° |
| N3 | C15 | H15A | 109.5° | 109.5° |
| N3 | C15 | H15B | 109.5° | 109.5° |
| C4 | N4 | C6 | 116.5° | 110.8° |
| C4 | N4 | C18 | 120.1° | 111.0° |
| N4 | C4 | H4 | 110.8° | 109.5° |
| N4 | C4 | H4A | 110.8° | 109.5° |
| C6 | N4 | C18 | 123.3° | 111.0° |
| N4 | C6 | H6 | 110.9° | 109.5° |
| N4 | C6 | H6A | 110.9° | 109.5° |
| N4 | C18 | C5 | 120.3° | 119.9° |
| N4 | C18 | C17 | 117.4° | 120.0° |
| C18 | C5 | C19 | 119.0° | 120.1° |
| C5 | C18 | C17 | 122.3° | 120.1° |
| C18 | C5 | H5 | 120.5° | 120.0° |
| C5 | C19 | C16 | 120.0° | 119.9° |
| C19 | C5 | H5 | 120.5° | 119.9° |
| C5 | C19 | H19 | 120.0° | 120.1° |
| C8 | C7 | C14 | 106.3° | 114.7° |
| C7 | C8 | C9 | 118.6° | 112.0° |
| C7 | C8 | C10 | 128.7° | 130.0° |
| C8 | C7 | H7 | 126.9° | 122.6° |
| C7 | C14 | C16 | 123.2° | 124.4° |
| C14 | C7 | H7 | 126.9° | 122.7° |
| C9 | C8 | C10 | 112.7° | 118.0° |
| C8 | C9 | C11 | 123.7° | 118.7° |
| C9 | C11 | C12 | 120.8° | 120.5° |
| C9 | C11 | C13 | 118.2° | 119.0° |
| C12 | C11 | C13 | 120.9° | 120.5° |
| C11 | C13 | H13 | 119.5° | 119.6° |
| C14 | C16 | C19 | 119.9° | 120.1° |
| C16 | C19 | H19 | 120.0° | 120.0° |
| C18 | C17 | H17 | 121.0° | 119.9° |
| H1 | C1 | H1A | 110.1° | 109.5° |
| HN2 | N2 | HN2A | 109.4° | 120.0° |
| H3 | C3 | H3A | 109.2° | 109.5° |
| H4 | C4 | H4A | 108.1° | 109.5° |
| H6 | C6 | H6A | 108.0° | 109.6° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.4° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C6 | H1 | 120.0° | 119.9° |
| O1 | C1 | C6 | H1A | 120.0° | 120.0° |
| C1 | O1 | C3 | C4 | 60.9° | 58.6° |
| O1 | C1 | C6 | N4 | 57.2° | 56.8° |
| O1 | C1 | H1 | H1A | 119.2° | 120.1° |
| C1 | O1 | C3 | H3 | 179.1° | 178.6° |
| C1 | O1 | C3 | H3A | 59.1° | 61.3° |
| O1 | C1 | C6 | H6 | 177.2° | 176.8° |
| O1 | C1 | C6 | H6A | 62.8° | 63.1° |
| C6 | C1 | O1 | C3 | 61.6° | 58.6° |
| C1 | C6 | N4 | C4 | 59.5° | 58.6° |
| C1 | C6 | N4 | H6 | 120.0° | 119.9° |
| C1 | C6 | N4 | H6A | 120.0° | 119.9° |
| C1 | C6 | N4 | C18 | 125.0° | 177.6° |
| C6 | C1 | H1 | H1A | 119.2° | 120.1° |
| C1 | C6 | H6 | H6A | 121.7° | 120.0° |
| N1 | C10 | N2 | C8 | 179.6° | 179.9° |
| N1 | C10 | C8 | C7 | 178.7° | 180.0° |
| N1 | C10 | C8 | C9 | 0.5° | 0.1° |
| C10 | N1 | C13 | C11 | 0.5° | 0.1° |
| N1 | C10 | N2 | HN2 | 0.0° | 0.0° |
| N1 | C10 | N2 | HN2A | 120.0° | 180.0° |
| C10 | N1 | C13 | H13 | 179.5° | 179.9° |
| C13 | N1 | C10 | N2 | 179.7° | 179.9° |
| C13 | N1 | C10 | C8 | 0.1° | 0.0° |
| N1 | C13 | C11 | C9 | 0.4° | 0.1° |
| N1 | C13 | C11 | C12 | 179.0° | 179.8° |
| N1 | C13 | C11 | H13 | 180.0° | 179.8° |
| O1 | C3 | C4 | H3 | 120.0° | 119.9° |
| O1 | C3 | C4 | H3A | 120.0° | 119.9° |
| O1 | C3 | C4 | N4 | 56.6° | 56.8° |
| C3 | O1 | C1 | H1 | 58.4° | 61.3° |
| C3 | O1 | C1 | H1A | 178.4° | 178.6° |
| O1 | C3 | H3 | H3A | 120.4° | 120.1° |
| O1 | C3 | C4 | H4 | 63.4° | 63.1° |
| O1 | C3 | C4 | H4A | 176.7° | 176.8° |
| S1 | C9 | C8 | C7 | 0.9° | 0.1° |
| C9 | S1 | C14 | C7 | 0.7° | 0.0° |
| S1 | C9 | C8 | C11 | 179.6° | 179.9° |
| S1 | C9 | C8 | C10 | 179.8° | 180.0° |
| S1 | C9 | C11 | C12 | 1.1° | 0.1° |
| S1 | C9 | C11 | C13 | 179.8° | 179.9° |
| C9 | S1 | C14 | C16 | 179.4° | 180.0° |
| S1 | C14 | C16 | C2 | 3.4° | 0.0° |
| S1 | C14 | C7 | C8 | 0.3° | 0.0° |
| S1 | C14 | C7 | C16 | 179.9° | 180.0° |
| C14 | S1 | C9 | C8 | 0.8° | 0.0° |
| C14 | S1 | C9 | C11 | 178.7° | 179.9° |
| S1 | C14 | C16 | C19 | 172.1° | 180.0° |
| S1 | C14 | C7 | H7 | 179.7° | 180.0° |
| C16 | C2 | C17 | H2 | 180.0° | 179.7° |
| C2 | C16 | C19 | C5 | 0.9° | 0.0° |
| C2 | C16 | C14 | C7 | 176.6° | 180.0° |
| C2 | C16 | C14 | C19 | 175.6° | 180.0° |
| C16 | C2 | C17 | C18 | 0.1° | 0.0° |
| C16 | C2 | C17 | H17 | 179.9° | 180.0° |
| C2 | C16 | C19 | H19 | 179.1° | 180.0° |
| C2 | C17 | C18 | N4 | 176.3° | 180.0° |
| C2 | C17 | C18 | C5 | 0.7° | 0.0° |
| C17 | C2 | C16 | C14 | 174.7° | 180.0° |
| C17 | C2 | C16 | C19 | 0.9° | 0.0° |
| C2 | C17 | C18 | H17 | 180.0° | 180.0° |
| N2 | C10 | C8 | C7 | 1.7° | 0.1° |
| N2 | C10 | C8 | C9 | 179.1° | 180.0° |
| C10 | N2 | HN2 | HN2A | 120.0° | 180.0° |
| O2 | C12 | N3 | C11 | 179.6° | 179.9° |
| O2 | C12 | N3 | C15 | 4.0° | 0.1° |
| O2 | C12 | C11 | C9 | 6.5° | 0.1° |
| O2 | C12 | C11 | C13 | 172.1° | 180.0° |
| O2 | C12 | N3 | HN3 | 176.0° | 179.9° |
| C3 | C4 | N4 | H4 | 120.0° | 119.9° |
| C3 | C4 | N4 | H4A | 120.0° | 120.0° |
| C3 | C4 | N4 | C6 | 60.8° | 58.6° |
| C3 | C4 | N4 | C18 | 123.6° | 177.6° |
| C4 | C3 | H3 | H3A | 120.3° | 120.1° |
| C3 | C4 | H4 | H4A | 121.5° | 120.1° |
| C12 | N3 | C15 | HN3 | 180.0° | 180.0° |
| N3 | C12 | C11 | C9 | 173.9° | 180.0° |
| N3 | C12 | C11 | C13 | 7.5° | 0.1° |
| C12 | N3 | C15 | H15 | 180.0° | 60.0° |
| C12 | N3 | C15 | H15A | 60.0° | 60.0° |
| C12 | N3 | C15 | H15B | 60.0° | 180.0° |
| C15 | N3 | C12 | C11 | 176.4° | 180.0° |
| N3 | C15 | H15 | H15A | 120.0° | 120.0° |
| N3 | C15 | H15 | H15B | 120.0° | 120.0° |
| N3 | C15 | H15A | H15B | 120.0° | 120.0° |
| C4 | N4 | C6 | C18 | 175.5° | 123.8° |
| C4 | N4 | C18 | C5 | 118.3° | 180.0° |
| C4 | N4 | C18 | C17 | 58.8° | 0.0° |
| N4 | C4 | C3 | H3 | 176.6° | 176.7° |
| N4 | C4 | C3 | H3A | 63.4° | 63.1° |
| N4 | C4 | H4 | H4A | 121.6° | 120.1° |
| C4 | N4 | C6 | H6 | 179.6° | 178.5° |
| C4 | N4 | C6 | H6A | 60.5° | 61.3° |
| C6 | N4 | C18 | C5 | 57.1° | 56.4° |
| C6 | N4 | C18 | C17 | 125.9° | 123.7° |
| N4 | C6 | C1 | H1 | 62.8° | 63.1° |
| N4 | C6 | C1 | H1A | 177.2° | 176.8° |
| C6 | N4 | C4 | H4 | 59.2° | 61.3° |
| C6 | N4 | C4 | H4A | 179.2° | 178.6° |
| N4 | C6 | H6 | H6A | 121.7° | 120.2° |
| N4 | C18 | C5 | C17 | 176.9° | 180.0° |
| N4 | C18 | C5 | C19 | 176.3° | 180.0° |
| C18 | N4 | C4 | H4 | 116.4° | 62.5° |
| C18 | N4 | C4 | H4A | 3.6° | 57.6° |
| N4 | C18 | C5 | H5 | 3.8° | 0.0° |
| C18 | N4 | C6 | H6 | 4.9° | 57.7° |
| C18 | N4 | C6 | H6A | 115.0° | 62.5° |
| N4 | C18 | C17 | H17 | 3.7° | 0.0° |
| C18 | C5 | C19 | H5 | 180.0° | 180.0° |
| C18 | C5 | C19 | C16 | 0.2° | 0.0° |
| C5 | C18 | C17 | H17 | 179.3° | 180.0° |
| C18 | C5 | C19 | H19 | 179.8° | 180.0° |
| C5 | C19 | C16 | C14 | 174.6° | 180.0° |
| C5 | C19 | C16 | H19 | 180.0° | 179.9° |
| C19 | C5 | C18 | C17 | 0.6° | 0.0° |
| C8 | C7 | C14 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.3° | 179.9° |
| C7 | C8 | C9 | C11 | 178.7° | 180.0° |
| C8 | C7 | C14 | C16 | 179.8° | 180.0° |
| C14 | C7 | C8 | C9 | 0.4° | 0.1° |
| C14 | C7 | C8 | C10 | 179.6° | 180.0° |
| C7 | C14 | C16 | C19 | 7.8° | 0.0° |
| C8 | C9 | C11 | C12 | 178.4° | 180.0° |
| C8 | C9 | C11 | C13 | 0.2° | 0.0° |
| C9 | C8 | C7 | H7 | 179.6° | 180.0° |
| C10 | C8 | C9 | C11 | 0.6° | 0.1° |
| C8 | C10 | N2 | HN2 | 179.6° | 179.9° |
| C8 | C10 | N2 | HN2A | 60.4° | 0.0° |
| C10 | C8 | C7 | H7 | 0.4° | 0.1° |
| C9 | C11 | C12 | C13 | 178.6° | 179.9° |
| C9 | C11 | C13 | H13 | 179.6° | 179.9° |
| C11 | C12 | N3 | HN3 | 3.6° | 0.0° |
| C12 | C11 | C13 | H13 | 1.0° | 0.0° |
| C14 | C16 | C2 | H2 | 5.3° | 0.3° |
| C16 | C14 | C7 | H7 | 0.2° | 0.0° |
| C14 | C16 | C19 | H19 | 5.4° | 0.1° |
| C19 | C16 | C2 | H2 | 179.1° | 179.8° |
| C16 | C19 | C5 | H5 | 179.8° | 179.9° |
| C18 | C17 | C2 | H2 | 179.9° | 179.7° |
| C17 | C18 | C5 | H5 | 179.4° | 180.0° |
| H1 | C1 | C6 | H6 | 57.2° | 56.8° |
| H1 | C1 | C6 | H6A | 177.2° | 177.0° |
| H1A | C1 | C6 | H6 | 62.8° | 63.2° |
| H1A | C1 | C6 | H6A | 57.2° | 56.9° |
| H2 | C2 | C17 | H17 | 0.1° | 0.3° |
| H3 | C3 | C4 | H4 | 56.6° | 56.8° |
| H3 | C3 | C4 | H4A | 63.3° | 63.3° |
| H3A | C3 | C4 | H4 | 176.6° | 177.0° |
| H3A | C3 | C4 | H4A | 56.7° | 56.9° |
| HN3 | N3 | C15 | H15 | 0.0° | 120.0° |
| HN3 | N3 | C15 | H15A | 120.0° | 120.0° |
| HN3 | N3 | C15 | H15B | 120.0° | 0.0° |
| H5 | C5 | C19 | H19 | 0.2° | 0.0° |
| H15 | C15 | H15A | H15B | 119.9° | 120.0° |
