532
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.44Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| N1 | C4 | sing | 1.37Å | 1.34Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| S1 | C18 | sing | 1.76Å | 1.71Å | Aromatic |
| S1 | C19 | sing | 1.76Å | 1.71Å | Aromatic |
| C2 | C3 | sing | 1.52Å | 1.53Å | |
| N2 | C3 | sing | 1.47Å | 1.50Å | |
| N2 | C4 | doub | 1.30Å | 1.28Å | |
| C3 | C5 | sing | 1.51Å | 1.52Å | |
| C3 | C16 | sing | 1.51Å | 1.50Å | |
| N3 | C4 | sing | 1.37Å | 1.33Å | |
| N4 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C15 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.48Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C19 | doub | 1.33Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.33Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | 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) |
| C1 | N1 | C2 | 122.7° | 124.7° |
| C1 | N1 | C4 | 127.5° | 124.7° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H1A | 109.5° | 109.5° |
| N1 | C1 | H1B | 109.4° | 109.4° |
| C2 | N1 | C4 | 109.7° | 110.6° |
| N1 | C2 | O1 | 126.1° | 127.4° |
| N1 | C2 | C3 | 104.7° | 105.1° |
| N1 | C4 | N2 | 117.5° | 112.8° |
| N1 | C4 | N3 | 119.8° | 123.6° |
| O1 | C2 | C3 | 129.2° | 127.5° |
| C18 | S1 | C19 | 90.1° | 91.0° |
| S1 | C18 | C17 | 113.5° | 109.6° |
| S1 | C18 | H18 | 123.2° | 125.3° |
| S1 | C19 | C16 | 113.8° | 109.6° |
| S1 | C19 | H19 | 123.1° | 125.2° |
| C2 | C3 | N2 | 104.1° | 103.9° |
| C2 | C3 | C5 | 106.7° | 110.5° |
| C2 | C3 | C16 | 112.8° | 110.6° |
| C3 | N2 | C4 | 104.0° | 107.6° |
| N2 | C3 | C5 | 114.6° | 110.5° |
| N2 | C3 | C16 | 110.4° | 110.5° |
| N2 | C4 | N3 | 122.6° | 123.6° |
| C5 | C3 | C16 | 108.3° | 110.6° |
| C3 | C5 | C6 | 125.7° | 119.9° |
| C3 | C5 | C10 | 116.4° | 119.9° |
| C3 | C16 | C17 | 123.7° | 122.6° |
| C3 | C16 | C19 | 125.7° | 122.5° |
| C4 | N3 | HN3 | 120.0° | 120.0° |
| C4 | N3 | HN3A | 120.0° | 119.9° |
| C14 | N4 | C15 | 116.4° | 121.8° |
| N4 | C14 | C13 | 122.9° | 121.0° |
| N4 | C14 | H14 | 118.5° | 119.5° |
| N4 | C15 | C11 | 126.1° | 120.6° |
| N4 | C15 | H15 | 117.0° | 119.7° |
| C6 | C5 | C10 | 117.9° | 120.2° |
| C5 | C6 | C7 | 119.1° | 120.2° |
| C5 | C6 | H6 | 120.4° | 119.9° |
| C5 | C10 | C9 | 124.6° | 119.9° |
| C5 | C10 | H10 | 117.7° | 120.1° |
| C6 | C7 | C8 | 121.8° | 120.2° |
| C7 | C6 | H6 | 120.5° | 119.9° |
| C6 | C7 | H7 | 119.1° | 119.9° |
| C7 | C8 | C9 | 119.9° | 119.8° |
| C8 | C7 | H7 | 119.1° | 119.9° |
| C7 | C8 | H8 | 120.1° | 120.1° |
| C8 | C9 | C10 | 116.7° | 119.8° |
| C8 | C9 | C11 | 124.6° | 120.1° |
| C9 | C8 | H8 | 120.1° | 120.1° |
| C10 | C9 | C11 | 118.7° | 120.1° |
| C9 | C10 | H10 | 117.7° | 120.0° |
| C9 | C11 | C12 | 121.9° | 120.5° |
| C9 | C11 | C15 | 122.8° | 120.5° |
| C12 | C11 | C15 | 115.3° | 118.9° |
| C11 | C12 | C13 | 120.1° | 118.3° |
| C11 | C12 | H12 | 119.9° | 120.8° |
| C11 | C15 | H15 | 117.0° | 119.7° |
| C12 | C13 | C14 | 119.3° | 119.3° |
| C13 | C12 | H12 | 119.9° | 120.9° |
| C12 | C13 | H13 | 120.4° | 120.3° |
| C14 | C13 | H13 | 120.4° | 120.4° |
| C13 | C14 | H14 | 118.6° | 119.5° |
| C17 | C16 | C19 | 110.6° | 114.9° |
| C16 | C17 | C18 | 111.9° | 114.9° |
| C16 | C17 | H17 | 124.0° | 122.6° |
| C16 | C19 | H19 | 123.1° | 125.2° |
| C18 | C17 | H17 | 124.1° | 122.5° |
| C17 | C18 | H18 | 123.2° | 125.1° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| HN3 | N3 | HN3A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C4 | 178.7° | 179.8° |
| C1 | N1 | C2 | O1 | 0.6° | 0.1° |
| C1 | N1 | C2 | C3 | 178.5° | 179.9° |
| C1 | N1 | C4 | N2 | 176.8° | 179.7° |
| C1 | N1 | C4 | N3 | 7.8° | 0.0° |
| N1 | C1 | H1 | H1A | 120.0° | 120.0° |
| N1 | C1 | H1 | H1B | 120.0° | 119.9° |
| N1 | C1 | H1A | H1B | 120.0° | 119.9° |
| N1 | C2 | O1 | C3 | 177.4° | 180.0° |
| N1 | C2 | C3 | N2 | 1.1° | 0.0° |
| C2 | N1 | C4 | N2 | 1.8° | 0.5° |
| N1 | C2 | C3 | C5 | 122.7° | 118.6° |
| N1 | C2 | C3 | C16 | 118.6° | 118.6° |
| C2 | N1 | C4 | N3 | 173.6° | 179.8° |
| C2 | N1 | C1 | H1 | 180.0° | 89.9° |
| C2 | N1 | C1 | H1A | 60.0° | 150.0° |
| C2 | N1 | C1 | H1B | 60.0° | 30.1° |
| C4 | N1 | C2 | O1 | 178.1° | 179.7° |
| C4 | N1 | C2 | C3 | 0.2° | 0.3° |
| N1 | C4 | N2 | C3 | 2.4° | 0.5° |
| N1 | C4 | N2 | N3 | 175.3° | 179.8° |
| C4 | N1 | C1 | H1 | 1.6° | 90.3° |
| C4 | N1 | C1 | H1A | 118.4° | 29.8° |
| C4 | N1 | C1 | H1B | 121.6° | 149.7° |
| N1 | C4 | N3 | HN3 | 175.2° | 0.0° |
| N1 | C4 | N3 | HN3A | 4.9° | 179.9° |
| O1 | C2 | C3 | N2 | 176.7° | 180.0° |
| O1 | C2 | C3 | C5 | 55.1° | 61.4° |
| O1 | C2 | C3 | C16 | 63.6° | 61.4° |
| S1 | C18 | C17 | C16 | 0.0° | 0.0° |
| C18 | S1 | C19 | C16 | 0.3° | 0.0° |
| S1 | C18 | C17 | H18 | 180.0° | 180.0° |
| S1 | C18 | C17 | H17 | 180.0° | 180.0° |
| C18 | S1 | C19 | H19 | 179.7° | 179.9° |
| S1 | C19 | C16 | C3 | 180.0° | 180.0° |
| S1 | C19 | C16 | C17 | 0.3° | 0.0° |
| S1 | C19 | C16 | H19 | 180.0° | 179.9° |
| C19 | S1 | C18 | C17 | 0.1° | 0.0° |
| C19 | S1 | C18 | H18 | 179.8° | 180.0° |
| C2 | C3 | N2 | C5 | 116.2° | 118.6° |
| C2 | C3 | N2 | C16 | 121.3° | 118.6° |
| C2 | C3 | N2 | C4 | 2.0° | 0.3° |
| C2 | C3 | C5 | C16 | 121.7° | 122.8° |
| C2 | C3 | C5 | C6 | 116.2° | 53.3° |
| C2 | C3 | C5 | C10 | 63.1° | 126.4° |
| C2 | C3 | C16 | C17 | 149.3° | 132.0° |
| C2 | C3 | C16 | C19 | 30.3° | 47.9° |
| N2 | C3 | C5 | C16 | 123.7° | 122.7° |
| C3 | N2 | C4 | N3 | 172.9° | 179.8° |
| N2 | C3 | C5 | C6 | 129.1° | 167.7° |
| N2 | C3 | C5 | C10 | 51.5° | 12.0° |
| N2 | C3 | C16 | C17 | 33.3° | 17.5° |
| N2 | C3 | C16 | C19 | 146.3° | 162.4° |
| C4 | N2 | C3 | C5 | 118.1° | 118.3° |
| C4 | N2 | C3 | C16 | 119.3° | 118.9° |
| N2 | C4 | N3 | HN3 | 0.0° | 179.8° |
| N2 | C4 | N3 | HN3A | 180.0° | 0.3° |
| C3 | C5 | C6 | C10 | 179.3° | 179.7° |
| C3 | C5 | C6 | C7 | 179.7° | 179.9° |
| C3 | C5 | C10 | C9 | 180.0° | 179.7° |
| C5 | C3 | C16 | C17 | 92.9° | 105.2° |
| C5 | C3 | C16 | C19 | 87.5° | 74.9° |
| C3 | C5 | C6 | H6 | 0.2° | 0.0° |
| C3 | C5 | C10 | H10 | 0.0° | 0.1° |
| C16 | C3 | C5 | C6 | 5.5° | 69.6° |
| C16 | C3 | C5 | C10 | 175.2° | 110.7° |
| C3 | C16 | C17 | C19 | 179.7° | 179.9° |
| C3 | C16 | C17 | C18 | 179.9° | 180.0° |
| C3 | C16 | C17 | H17 | 0.1° | 0.1° |
| C3 | C16 | C19 | H19 | 0.0° | 0.1° |
| C4 | N3 | HN3 | HN3A | 180.0° | 179.9° |
| C14 | N4 | C15 | C11 | 0.2° | 0.0° |
| N4 | C14 | C13 | C12 | 0.1° | 0.1° |
| N4 | C14 | C13 | H14 | 180.0° | 180.0° |
| N4 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | N4 | C15 | H15 | 179.8° | 180.0° |
| N4 | C15 | C11 | C9 | 180.0° | 179.9° |
| N4 | C15 | C11 | C12 | 0.2° | 0.1° |
| N4 | C15 | C11 | H15 | 180.0° | 180.0° |
| C15 | N4 | C14 | C13 | 0.1° | 0.0° |
| C15 | N4 | C14 | H14 | 179.9° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C6 | C5 | C10 | C9 | 0.6° | 0.5° |
| C5 | C6 | C7 | H7 | 179.4° | 180.0° |
| C6 | C5 | C10 | H10 | 179.4° | 179.7° |
| C10 | C5 | C6 | C7 | 0.4° | 0.4° |
| C5 | C10 | C9 | C8 | 0.8° | 0.5° |
| C5 | C10 | C9 | H10 | 180.0° | 179.8° |
| C5 | C10 | C9 | C11 | 179.1° | 179.7° |
| C10 | C5 | C6 | H6 | 179.5° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.9° | 0.1° |
| C6 | C7 | C8 | H8 | 179.2° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.3° |
| C7 | C8 | C9 | C11 | 179.1° | 179.9° |
| C8 | C7 | C6 | H6 | 179.4° | 180.0° |
| C8 | C9 | C10 | C11 | 178.3° | 179.8° |
| C8 | C9 | C11 | C12 | 42.9° | 0.1° |
| C8 | C9 | C11 | C15 | 137.3° | 180.0° |
| C9 | C8 | C7 | H7 | 179.2° | 180.0° |
| C8 | C9 | C10 | H10 | 179.2° | 179.7° |
| C10 | C9 | C11 | C12 | 135.3° | 179.7° |
| C10 | C9 | C11 | C15 | 44.5° | 0.1° |
| C10 | C9 | C8 | H8 | 179.1° | 179.8° |
| C9 | C11 | C12 | C15 | 179.8° | 179.9° |
| C9 | C11 | C12 | C13 | 180.0° | 180.0° |
| C11 | C9 | C8 | H8 | 0.9° | 0.0° |
| C11 | C9 | C10 | H10 | 0.9° | 0.1° |
| C9 | C11 | C12 | H12 | 0.0° | 0.1° |
| C9 | C11 | C15 | H15 | 0.0° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C12 | C11 | C15 | H15 | 179.8° | 179.9° |
| C15 | C11 | C12 | C13 | 0.1° | 0.1° |
| C15 | C11 | C12 | H12 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C17 | C16 | C19 | H19 | 179.7° | 180.0° |
| C19 | C16 | C17 | C18 | 0.2° | 0.0° |
| C19 | C16 | C17 | H17 | 179.8° | 180.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H6 | C6 | C7 | H7 | 0.6° | 0.1° |
| H7 | C7 | C8 | H8 | 0.8° | 0.1° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.1° |
