RT3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O29 | C14 | doub | 1.21Å | 1.22Å | |
| N29 | S23 | sing | 1.66Å | 1.61Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C14 | N15 | sing | 1.35Å | 1.34Å | |
| C13 | S12 | sing | 1.81Å | 1.77Å | |
| S23 | C19 | sing | 1.76Å | 1.61Å | |
| S23 | O30 | doub | 1.42Å | 1.44Å | |
| S23 | O26 | doub | 1.42Å | 1.44Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | N15 | sing | 1.40Å | 1.36Å | |
| C16 | C21 | doub | 1.39Å | 1.49Å | Aromatic |
| S12 | C11 | sing | 1.76Å | 1.67Å | |
| C1 | C6 | sing | 1.53Å | 1.52Å | |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | CL22 | sing | 1.74Å | 1.78Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C11 | N2 | sing | 1.35Å | 1.32Å | |
| C11 | O28 | doub | 1.22Å | 1.22Å | |
| N2 | C3 | sing | 1.40Å | 1.39Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.39Å | 1.46Å | Aromatic |
| C3 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C27 | sing | 1.51Å | 1.50Å | |
| N29 | H129 | sing | 0.97Å | 1.00Å | |
| N29 | H229 | sing | 0.97Å | 1.00Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C13 | H113 | sing | 1.09Å | 1.10Å | |
| C13 | H213 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H25 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H26 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H127 | sing | 1.09Å | 1.10Å | |
| C27 | H227 | sing | 1.09Å | 1.10Å | |
| C27 | H327 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O29 | C14 | C13 | 118.2° | 120.0° |
| O29 | C14 | N15 | 123.9° | 120.0° |
| N29 | S23 | C19 | 109.4° | 107.2° |
| N29 | S23 | O30 | 109.4° | 106.4° |
| N29 | S23 | O26 | 111.4° | 106.4° |
| S23 | N29 | H129 | 109.5° | 120.0° |
| S23 | N29 | H229 | 109.5° | 120.0° |
| C17 | C18 | C19 | 122.0° | 120.1° |
| C18 | C17 | C16 | 120.1° | 119.9° |
| C17 | C18 | H18 | 119.0° | 119.9° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C18 | C19 | S23 | 121.5° | 120.0° |
| C18 | C19 | C20 | 119.7° | 120.1° |
| C19 | C18 | H18 | 119.0° | 119.9° |
| C17 | C16 | N15 | 121.2° | 120.1° |
| C17 | C16 | C21 | 117.4° | 119.8° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C13 | C14 | N15 | 117.9° | 120.0° |
| C14 | C13 | S12 | 109.7° | 109.5° |
| C14 | C13 | H113 | 109.4° | 109.5° |
| C14 | C13 | H213 | 109.3° | 109.5° |
| C14 | N15 | C16 | 122.3° | 120.0° |
| C14 | N15 | HN15 | 118.9° | 120.0° |
| C13 | S12 | C11 | 109.4° | 100.0° |
| S12 | C13 | H113 | 109.4° | 109.5° |
| S12 | C13 | H213 | 109.3° | 109.4° |
| C19 | S23 | O30 | 107.2° | 106.4° |
| C19 | S23 | O26 | 110.4° | 106.4° |
| S23 | C19 | C20 | 118.8° | 119.9° |
| O30 | S23 | O26 | 109.0° | 123.1° |
| C19 | C20 | C21 | 120.3° | 120.1° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| N15 | C16 | C21 | 121.4° | 120.1° |
| C16 | N15 | HN15 | 118.8° | 120.0° |
| C16 | C21 | C20 | 120.4° | 119.9° |
| C16 | C21 | CL22 | 121.9° | 120.0° |
| S12 | C11 | N2 | 119.0° | 120.0° |
| S12 | C11 | O28 | 118.4° | 120.0° |
| C6 | C1 | N2 | 107.0° | 107.8° |
| C1 | C6 | C5 | 111.7° | 108.9° |
| C6 | C1 | H11 | 110.3° | 109.8° |
| C6 | C1 | H21 | 110.8° | 109.8° |
| C1 | C6 | H16 | 108.7° | 109.6° |
| C1 | C6 | H26 | 108.2° | 109.6° |
| C1 | N2 | C11 | 126.1° | 120.5° |
| C1 | N2 | C3 | 120.8° | 118.9° |
| N2 | C1 | H11 | 110.3° | 109.8° |
| N2 | C1 | H21 | 110.8° | 109.8° |
| C20 | C21 | CL22 | 117.7° | 120.1° |
| C21 | C20 | H20 | 119.9° | 120.0° |
| C6 | C5 | C4 | 106.4° | 110.6° |
| C6 | C5 | H15 | 110.5° | 109.0° |
| C6 | C5 | H25 | 111.2° | 109.4° |
| C5 | C6 | H16 | 108.7° | 109.5° |
| C5 | C6 | H26 | 108.2° | 109.6° |
| N2 | C11 | O28 | 122.4° | 120.0° |
| C11 | N2 | C3 | 113.0° | 120.6° |
| N2 | C3 | C4 | 121.8° | 120.8° |
| N2 | C3 | C7 | 119.1° | 119.2° |
| C5 | C4 | C3 | 118.4° | 121.5° |
| C5 | C4 | C10 | 123.6° | 118.9° |
| C4 | C5 | H15 | 110.5° | 109.3° |
| C4 | C5 | H25 | 111.2° | 109.3° |
| C4 | C3 | C7 | 119.1° | 120.0° |
| C3 | C4 | C10 | 118.0° | 119.5° |
| C3 | C7 | C8 | 120.9° | 120.0° |
| C3 | C7 | H7 | 119.5° | 120.0° |
| C4 | C10 | C9 | 120.7° | 120.3° |
| C4 | C10 | H10 | 119.7° | 119.8° |
| C7 | C8 | C9 | 120.3° | 119.9° |
| C8 | C7 | H7 | 119.5° | 119.9° |
| C7 | C8 | H8 | 119.9° | 120.1° |
| C10 | C9 | C8 | 121.0° | 120.2° |
| C10 | C9 | C27 | 121.0° | 119.9° |
| C9 | C10 | H10 | 119.6° | 119.9° |
| C8 | C9 | C27 | 118.0° | 119.9° |
| C9 | C8 | H8 | 119.9° | 120.0° |
| C9 | C27 | H127 | 109.5° | 109.4° |
| C9 | C27 | H227 | 109.5° | 109.5° |
| C9 | C27 | H327 | 109.4° | 109.4° |
| H129 | N29 | H229 | 109.5° | 119.9° |
| H113 | C13 | H213 | 109.6° | 109.5° |
| H11 | C1 | H21 | 107.5° | 109.9° |
| H15 | C5 | H25 | 107.1° | 109.3° |
| H16 | C6 | H26 | 111.3° | 109.7° |
| H127 | C27 | H227 | 109.5° | 109.5° |
| H127 | C27 | H327 | 109.4° | 109.4° |
| H227 | C27 | H327 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O29 | C14 | C13 | N15 | 179.8° | 180.0° |
| O29 | C14 | C13 | S12 | 86.0° | 0.0° |
| O29 | C14 | N15 | C16 | 110.7° | 5.7° |
| O29 | C14 | N15 | HN15 | 69.3° | 174.3° |
| O29 | C14 | C13 | H113 | 153.9° | 120.0° |
| O29 | C14 | C13 | H213 | 33.9° | 119.9° |
| N29 | S23 | C19 | C18 | 20.5° | 90.2° |
| N29 | S23 | C19 | O30 | 118.6° | 113.6° |
| N29 | S23 | C19 | O26 | 122.9° | 113.5° |
| N29 | S23 | O30 | O26 | 122.0° | 122.9° |
| N29 | S23 | C19 | C20 | 160.3° | 90.0° |
| S23 | N29 | H129 | H229 | 120.0° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C17 | C18 | C19 | S23 | 179.6° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.2° |
| C18 | C17 | C16 | N15 | 179.9° | 180.0° |
| C18 | C17 | C16 | C21 | 0.2° | 0.4° |
| C19 | C18 | C17 | C16 | 0.3° | 0.1° |
| C18 | C19 | S23 | C20 | 179.2° | 179.7° |
| C18 | C19 | S23 | O30 | 98.1° | 156.2° |
| C18 | C19 | S23 | O26 | 143.4° | 23.3° |
| C18 | C19 | C20 | C21 | 0.3° | 0.3° |
| C18 | C19 | C20 | H20 | 179.7° | 179.8° |
| C19 | C18 | C17 | H17 | 179.7° | 180.0° |
| C17 | C16 | N15 | C14 | 32.8° | 24.8° |
| C17 | C16 | N15 | C21 | 179.9° | 179.7° |
| C17 | C16 | C21 | C20 | 0.2° | 0.3° |
| C17 | C16 | C21 | CL22 | 179.8° | 179.7° |
| C16 | C17 | C18 | H18 | 179.7° | 180.0° |
| C17 | C16 | N15 | HN15 | 147.2° | 155.2° |
| C14 | C13 | S12 | H113 | 120.0° | 120.0° |
| C14 | C13 | S12 | H213 | 119.9° | 120.0° |
| C13 | C14 | N15 | C16 | 69.6° | 174.3° |
| C14 | C13 | S12 | C11 | 120.1° | 180.0° |
| C13 | C14 | N15 | HN15 | 110.4° | 5.7° |
| C14 | C13 | H113 | H213 | 119.9° | 120.0° |
| N15 | C14 | C13 | S12 | 93.7° | 180.0° |
| C14 | N15 | C16 | HN15 | 180.0° | 180.0° |
| C14 | N15 | C16 | C21 | 147.3° | 155.6° |
| N15 | C14 | C13 | H113 | 26.3° | 60.0° |
| N15 | C14 | C13 | H213 | 146.4° | 60.0° |
| C13 | S12 | C11 | N2 | 125.5° | 180.0° |
| C13 | S12 | C11 | O28 | 59.4° | 0.0° |
| S12 | C13 | H113 | H213 | 119.9° | 119.9° |
| C19 | S23 | O30 | O26 | 119.4° | 122.9° |
| S23 | C19 | C20 | C21 | 179.6° | 180.0° |
| C19 | S23 | N29 | H129 | 14.2° | 0.0° |
| C19 | S23 | N29 | H229 | 134.2° | 180.0° |
| S23 | C19 | C20 | H20 | 0.4° | 0.0° |
| S23 | C19 | C18 | H18 | 0.4° | 0.0° |
| O30 | S23 | C19 | C20 | 81.1° | 23.6° |
| O30 | S23 | N29 | H129 | 103.0° | 113.6° |
| O30 | S23 | N29 | H229 | 17.1° | 66.5° |
| O26 | S23 | C19 | C20 | 37.4° | 156.5° |
| O26 | S23 | N29 | H129 | 136.5° | 113.5° |
| O26 | S23 | N29 | H229 | 103.5° | 66.4° |
| C19 | C20 | C21 | C16 | 0.2° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | CL22 | 179.8° | 180.0° |
| C20 | C19 | C18 | H18 | 179.7° | 179.7° |
| N15 | C16 | C21 | C20 | 179.9° | 180.0° |
| N15 | C16 | C21 | CL22 | 0.1° | 0.0° |
| N15 | C16 | C17 | H17 | 0.1° | 0.1° |
| C16 | C21 | C20 | CL22 | 180.0° | 180.0° |
| C16 | C21 | C20 | H20 | 179.8° | 180.0° |
| C21 | C16 | C17 | H17 | 179.8° | 179.8° |
| C21 | C16 | N15 | HN15 | 32.7° | 24.5° |
| S12 | C11 | N2 | C1 | 41.4° | 4.2° |
| S12 | C11 | N2 | O28 | 174.9° | 180.0° |
| S12 | C11 | N2 | C3 | 134.7° | 176.0° |
| C11 | S12 | C13 | H113 | 0.1° | 60.0° |
| C11 | S12 | C13 | H213 | 120.0° | 60.0° |
| C6 | C1 | N2 | H11 | 120.0° | 119.5° |
| C6 | C1 | N2 | H21 | 121.0° | 119.5° |
| C1 | C6 | C5 | H16 | 120.0° | 119.8° |
| C1 | C6 | C5 | H26 | 119.0° | 119.8° |
| C6 | C1 | N2 | C11 | 153.0° | 135.4° |
| C6 | C1 | N2 | C3 | 31.1° | 44.8° |
| C1 | C6 | C5 | C4 | 61.9° | 51.1° |
| C6 | C1 | H11 | H21 | 121.0° | 120.8° |
| C1 | C6 | C5 | H15 | 178.1° | 69.0° |
| C1 | C6 | C5 | H25 | 59.3° | 171.6° |
| C1 | C6 | H16 | H26 | 119.1° | 120.3° |
| N2 | C1 | C6 | C5 | 63.4° | 63.1° |
| C1 | N2 | C11 | C3 | 176.1° | 179.8° |
| C1 | N2 | C11 | O28 | 143.7° | 175.7° |
| C1 | N2 | C3 | C4 | 1.0° | 13.6° |
| C1 | N2 | C3 | C7 | 178.6° | 166.4° |
| N2 | C1 | H11 | H21 | 121.0° | 120.9° |
| N2 | C1 | C6 | H16 | 56.6° | 56.6° |
| N2 | C1 | C6 | H26 | 177.6° | 177.0° |
| CL22 | C21 | C20 | H20 | 0.2° | 0.0° |
| C6 | C5 | C4 | H15 | 120.0° | 119.9° |
| C6 | C5 | C4 | H25 | 121.2° | 120.5° |
| C6 | C5 | C4 | C3 | 29.1° | 20.4° |
| C6 | C5 | C4 | C10 | 150.7° | 159.7° |
| C5 | C6 | C1 | H11 | 56.7° | 177.3° |
| C5 | C6 | C1 | H21 | 175.7° | 56.4° |
| C6 | C5 | H15 | H25 | 121.3° | 119.5° |
| C5 | C6 | H16 | H26 | 119.1° | 120.3° |
| C11 | N2 | C3 | C4 | 177.4° | 166.6° |
| C11 | N2 | C3 | C7 | 2.3° | 13.4° |
| C11 | N2 | C1 | H11 | 86.9° | 15.9° |
| C11 | N2 | C1 | H21 | 32.1° | 105.1° |
| O28 | C11 | N2 | C3 | 40.2° | 4.1° |
| N2 | C3 | C4 | C5 | 0.1° | 0.4° |
| N2 | C3 | C4 | C7 | 179.6° | 180.0° |
| N2 | C3 | C4 | C10 | 179.9° | 179.7° |
| N2 | C3 | C7 | C8 | 179.9° | 179.9° |
| C3 | N2 | C1 | H11 | 88.9° | 164.3° |
| C3 | N2 | C1 | H21 | 152.1° | 74.7° |
| N2 | C3 | C7 | H7 | 0.1° | 0.2° |
| C5 | C4 | C3 | C10 | 179.8° | 179.9° |
| C5 | C4 | C3 | C7 | 179.7° | 179.6° |
| C5 | C4 | C10 | C9 | 179.8° | 179.7° |
| C4 | C5 | H15 | H25 | 121.3° | 119.6° |
| C4 | C5 | C6 | H16 | 58.1° | 68.7° |
| C4 | C5 | C6 | H26 | 179.1° | 171.0° |
| C5 | C4 | C10 | H10 | 0.2° | 0.3° |
| C4 | C3 | C7 | C8 | 0.4° | 0.1° |
| C3 | C4 | C10 | C9 | 0.4° | 0.2° |
| C4 | C3 | C7 | H7 | 179.6° | 179.8° |
| C3 | C4 | C5 | H15 | 149.1° | 99.5° |
| C3 | C4 | C5 | H25 | 92.1° | 140.9° |
| C3 | C4 | C10 | H10 | 179.6° | 179.8° |
| C7 | C3 | C4 | C10 | 0.5° | 0.2° |
| C3 | C7 | C8 | H7 | 180.0° | 179.9° |
| C3 | C7 | C8 | C9 | 0.3° | 0.1° |
| C3 | C7 | C8 | H8 | 179.7° | 179.9° |
| C4 | C10 | C9 | H10 | 180.0° | 179.9° |
| C4 | C10 | C9 | C8 | 0.3° | 0.1° |
| C4 | C10 | C9 | C27 | 179.9° | 180.0° |
| C10 | C4 | C5 | H15 | 30.7° | 80.3° |
| C10 | C4 | C5 | H25 | 88.1° | 39.2° |
| C7 | C8 | C9 | C10 | 0.2° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C27 | 179.9° | 179.9° |
| C10 | C9 | C8 | C27 | 179.6° | 179.9° |
| C10 | C9 | C27 | H127 | 118.7° | 90.0° |
| C10 | C9 | C27 | H227 | 1.3° | 149.9° |
| C10 | C9 | C27 | H327 | 121.3° | 29.9° |
| C10 | C9 | C8 | H8 | 179.8° | 179.9° |
| C9 | C8 | C7 | H7 | 179.7° | 180.0° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| C8 | C9 | C27 | H127 | 60.9° | 90.1° |
| C8 | C9 | C27 | H227 | 179.1° | 30.0° |
| C8 | C9 | C27 | H327 | 59.1° | 150.0° |
| C27 | C9 | C10 | H10 | 0.1° | 0.1° |
| C9 | C27 | H127 | H227 | 120.0° | 120.0° |
| C9 | C27 | H127 | H327 | 120.0° | 119.9° |
| C9 | C27 | H227 | H327 | 120.0° | 120.0° |
| C27 | C9 | C8 | H8 | 0.1° | 0.2° |
| H18 | C18 | C17 | H17 | 0.3° | 0.1° |
| H11 | C1 | C6 | H16 | 176.6° | 63.0° |
| H11 | C1 | C6 | H26 | 62.4° | 57.4° |
| H21 | C1 | C6 | H16 | 64.4° | 176.1° |
| H21 | C1 | C6 | H26 | 56.6° | 63.5° |
| H7 | C7 | C8 | H8 | 0.3° | 0.0° |
| H15 | C5 | C6 | H16 | 61.9° | 171.2° |
| H15 | C5 | C6 | H26 | 59.1° | 50.8° |
| H25 | C5 | C6 | H16 | 179.3° | 51.8° |
| H25 | C5 | C6 | H26 | 59.7° | 68.5° |
| H127 | C27 | H227 | H327 | 120.0° | 120.0° |
