462
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C3 | O1 | sing | 1.43Å | 1.41Å | |
| N3 | C16 | sing | 1.37Å | 1.35Å | |
| O1 | C4 | sing | 1.36Å | 1.36Å | |
| N1 | C16 | sing | 1.38Å | 1.28Å | |
| N1 | C15 | sing | 1.35Å | 1.37Å | |
| CL1 | C22 | sing | 1.74Å | 1.74Å | |
| C16 | N2 | doub | 1.30Å | 1.35Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | O2 | doub | 1.21Å | 1.21Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.44Å | Aromatic |
| C22 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | C10 | sing | 1.48Å | 1.47Å | Aromatic |
| C13 | C10 | sing | 1.39Å | 1.44Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.42Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.43Å | Aromatic |
| C17 | C12 | sing | 1.48Å | 1.44Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.45Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.68Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | S1 | sing | 1.76Å | 1.70Å | Aromatic |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H21A | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N3 | HN31 | sing | 0.97Å | 1.00Å | |
| N3 | HN32 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.9° | 109.5° |
| C2 | C1 | H11A | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | H21A | 108.0° | 109.5° |
| C1 | C2 | H22 | 107.0° | 109.5° |
| C2 | C3 | O1 | 106.8° | 109.5° |
| C3 | C2 | H21A | 108.0° | 109.4° |
| C3 | C2 | H22 | 107.0° | 109.4° |
| C2 | C3 | H31 | 110.3° | 109.5° |
| C2 | C3 | H32 | 110.9° | 109.4° |
| C3 | O1 | C4 | 122.7° | 117.0° |
| O1 | C3 | H31 | 110.4° | 109.5° |
| O1 | C3 | H32 | 111.0° | 109.5° |
| N3 | C16 | N1 | 120.2° | 120.0° |
| N3 | C16 | N2 | 111.4° | 120.0° |
| C16 | N3 | HN31 | 111.1° | 120.0° |
| C16 | N3 | HN32 | 124.5° | 120.0° |
| O1 | C4 | C5 | 124.8° | 120.0° |
| O1 | C4 | C9 | 117.2° | 119.9° |
| C16 | N1 | C15 | 124.5° | 120.0° |
| N1 | C16 | N2 | 128.2° | 120.0° |
| C16 | N1 | HN1 | 117.7° | 120.0° |
| N1 | C15 | C14 | 110.5° | 120.0° |
| N1 | C15 | O2 | 130.0° | 120.0° |
| C15 | N1 | HN1 | 117.7° | 120.0° |
| CL1 | C22 | C21 | 116.3° | 120.1° |
| CL1 | C22 | C17 | 123.8° | 120.1° |
| C16 | N2 | HN2 | 111.1° | 120.0° |
| C5 | C4 | C9 | 118.0° | 120.2° |
| C4 | C5 | C6 | 121.3° | 120.1° |
| C4 | C5 | H5 | 119.4° | 120.0° |
| C4 | C9 | C8 | 120.3° | 120.0° |
| C4 | C9 | H9 | 119.9° | 120.1° |
| C5 | C6 | C7 | 121.2° | 119.9° |
| C6 | C5 | H5 | 119.3° | 119.9° |
| C5 | C6 | H6 | 119.4° | 120.1° |
| C15 | C14 | C13 | 108.7° | 109.5° |
| C14 | C15 | O2 | 119.2° | 120.0° |
| C15 | C14 | H141 | 109.7° | 109.4° |
| C15 | C14 | H142 | 109.9° | 109.4° |
| C14 | C13 | C10 | 125.9° | 122.7° |
| C14 | C13 | C12 | 122.0° | 122.7° |
| C13 | C14 | H141 | 109.7° | 109.5° |
| C13 | C14 | H142 | 109.9° | 109.5° |
| C9 | C8 | C7 | 122.4° | 120.0° |
| C9 | C8 | H8 | 118.8° | 120.1° |
| C8 | C9 | H9 | 119.8° | 119.9° |
| C6 | C7 | C8 | 116.7° | 119.8° |
| C6 | C7 | C10 | 120.5° | 120.1° |
| C7 | C6 | H6 | 119.4° | 120.0° |
| C22 | C21 | C20 | 120.4° | 120.1° |
| C21 | C22 | C17 | 119.9° | 119.8° |
| C22 | C21 | H21 | 119.8° | 120.0° |
| C21 | C20 | C19 | 120.4° | 120.3° |
| C21 | C20 | H20 | 119.8° | 119.9° |
| C20 | C21 | H21 | 119.8° | 119.9° |
| C8 | C7 | C10 | 122.7° | 120.1° |
| C7 | C8 | H8 | 118.8° | 120.0° |
| C22 | C17 | C12 | 123.2° | 120.2° |
| C22 | C17 | C18 | 118.9° | 119.7° |
| C7 | C10 | C13 | 127.4° | 122.6° |
| C7 | C10 | C11 | 123.4° | 122.7° |
| C10 | C13 | C12 | 111.9° | 114.6° |
| C13 | C10 | C11 | 109.1° | 114.6° |
| C13 | C12 | C17 | 125.0° | 125.1° |
| C13 | C12 | S1 | 113.1° | 109.8° |
| C20 | C19 | C18 | 120.4° | 120.2° |
| C20 | C19 | H19 | 119.8° | 119.9° |
| C19 | C20 | H20 | 119.8° | 119.8° |
| C10 | C11 | S1 | 113.7° | 109.7° |
| C10 | C11 | H11 | 123.1° | 125.1° |
| C12 | C17 | C18 | 117.8° | 120.1° |
| C17 | C12 | S1 | 121.8° | 125.1° |
| C17 | C18 | C19 | 119.8° | 119.9° |
| C17 | C18 | H18 | 120.1° | 120.1° |
| C12 | S1 | C11 | 92.1° | 91.2° |
| C19 | C18 | H18 | 120.1° | 120.1° |
| C18 | C19 | H19 | 119.8° | 119.9° |
| S1 | C11 | H11 | 123.1° | 125.2° |
| H11A | C1 | H12 | 109.5° | 109.5° |
| H11A | C1 | H13 | 109.4° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H21A | C2 | H22 | 113.0° | 109.4° |
| H31 | C3 | H32 | 107.4° | 109.4° |
| H141 | C14 | H142 | 108.8° | 109.5° |
| HN31 | N3 | HN32 | 124.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H21A | 120.0° | 120.0° |
| C1 | C2 | C3 | H22 | 118.1° | 120.0° |
| C1 | C2 | C3 | O1 | 173.6° | 180.0° |
| C2 | C1 | H11A | H12 | 120.0° | 120.0° |
| C2 | C1 | H11A | H13 | 120.0° | 119.9° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | H21A | H22 | 118.2° | 120.0° |
| C1 | C2 | C3 | H31 | 53.6° | 60.0° |
| C1 | C2 | C3 | H32 | 65.3° | 60.0° |
| C2 | C3 | O1 | H31 | 120.0° | 120.1° |
| C2 | C3 | O1 | H32 | 121.0° | 120.0° |
| C2 | C3 | O1 | C4 | 158.9° | 180.0° |
| C3 | C2 | C1 | H11A | 112.3° | 179.9° |
| C3 | C2 | C1 | H12 | 7.7° | 60.0° |
| C3 | C2 | C1 | H13 | 127.7° | 60.0° |
| C3 | C2 | H21A | H22 | 118.2° | 119.9° |
| C2 | C3 | H31 | H32 | 121.1° | 120.0° |
| C3 | O1 | C4 | C5 | 156.8° | 180.0° |
| C3 | O1 | C4 | C9 | 21.3° | 0.3° |
| O1 | C3 | C2 | H21A | 66.4° | 59.9° |
| O1 | C3 | C2 | H22 | 55.5° | 60.0° |
| O1 | C3 | H31 | H32 | 121.1° | 120.0° |
| N3 | C16 | N1 | N2 | 174.7° | 179.9° |
| N3 | C16 | N1 | C15 | 177.2° | 174.9° |
| N3 | C16 | N1 | HN1 | 2.8° | 5.2° |
| N3 | C16 | N2 | HN2 | 1.7° | 0.0° |
| C16 | N3 | HN31 | HN32 | 179.9° | 179.9° |
| O1 | C4 | C5 | C9 | 178.1° | 179.7° |
| O1 | C4 | C5 | C6 | 179.4° | 180.0° |
| O1 | C4 | C9 | C8 | 179.2° | 179.7° |
| C4 | O1 | C3 | H31 | 81.1° | 59.9° |
| C4 | O1 | C3 | H32 | 37.8° | 60.0° |
| O1 | C4 | C5 | H5 | 0.6° | 0.1° |
| O1 | C4 | C9 | H9 | 0.8° | 0.0° |
| C16 | N1 | C15 | HN1 | 180.0° | 179.9° |
| C16 | N1 | C15 | C14 | 176.7° | 174.9° |
| C16 | N1 | C15 | O2 | 9.0° | 5.1° |
| N1 | C16 | N2 | HN2 | 176.7° | 180.0° |
| N1 | C16 | N3 | HN31 | 0.0° | 5.1° |
| N1 | C16 | N3 | HN32 | 180.0° | 175.0° |
| C15 | N1 | C16 | N2 | 8.1° | 5.1° |
| N1 | C15 | C14 | O2 | 175.0° | 180.0° |
| N1 | C15 | C14 | C13 | 158.0° | 180.0° |
| N1 | C15 | C14 | H141 | 38.1° | 59.9° |
| N1 | C15 | C14 | H142 | 81.6° | 60.0° |
| CL1 | C22 | C21 | C17 | 177.6° | 179.4° |
| CL1 | C22 | C21 | C20 | 179.7° | 180.0° |
| CL1 | C22 | C17 | C12 | 3.3° | 0.3° |
| CL1 | C22 | C17 | C18 | 179.6° | 180.0° |
| CL1 | C22 | C21 | H21 | 0.3° | 0.6° |
| N2 | C16 | N1 | HN1 | 171.8° | 174.9° |
| N2 | C16 | N3 | HN31 | 175.5° | 175.0° |
| N2 | C16 | N3 | HN32 | 4.5° | 5.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C9 | C8 | 2.5° | 0.6° |
| C4 | C5 | C6 | C7 | 2.6° | 0.1° |
| C4 | C5 | C6 | H6 | 177.4° | 180.0° |
| C5 | C4 | C9 | H9 | 177.5° | 179.7° |
| C9 | C4 | C5 | C6 | 2.5° | 0.3° |
| C4 | C9 | C8 | H9 | 180.0° | 179.7° |
| C4 | C9 | C8 | C7 | 2.7° | 0.6° |
| C9 | C4 | C5 | H5 | 177.5° | 179.8° |
| C4 | C9 | C8 | H8 | 177.4° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 2.5° | 0.1° |
| C5 | C6 | C7 | C10 | 179.7° | 180.0° |
| C15 | C14 | C13 | H141 | 120.0° | 120.0° |
| C15 | C14 | C13 | H142 | 120.3° | 119.9° |
| C15 | C14 | C13 | C10 | 84.3° | 95.9° |
| C15 | C14 | C13 | C12 | 90.6° | 83.9° |
| C15 | C14 | H141 | H142 | 120.3° | 119.9° |
| C14 | C15 | N1 | HN1 | 3.4° | 5.2° |
| C13 | C14 | C15 | O2 | 27.0° | 0.0° |
| C14 | C13 | C10 | C7 | 5.4° | 0.0° |
| C14 | C13 | C10 | C12 | 175.3° | 179.8° |
| C14 | C13 | C10 | C11 | 178.3° | 179.7° |
| C14 | C13 | C12 | C17 | 4.3° | 0.0° |
| C14 | C13 | C12 | S1 | 178.6° | 179.7° |
| C13 | C14 | H141 | H142 | 120.3° | 120.1° |
| C9 | C8 | C7 | C6 | 2.6° | 0.3° |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| C9 | C8 | C7 | C10 | 179.6° | 179.8° |
| O2 | C15 | C14 | H141 | 147.0° | 120.1° |
| O2 | C15 | C14 | H142 | 93.4° | 120.0° |
| O2 | C15 | N1 | HN1 | 170.9° | 174.8° |
| C6 | C7 | C8 | C10 | 177.8° | 179.9° |
| C6 | C7 | C10 | C13 | 126.4° | 129.8° |
| C6 | C7 | C10 | C11 | 49.4° | 49.9° |
| C7 | C6 | C5 | H5 | 177.4° | 180.0° |
| C6 | C7 | C8 | H8 | 177.4° | 180.0° |
| C22 | C21 | C20 | H21 | 180.0° | 179.4° |
| C22 | C21 | C20 | C19 | 2.3° | 0.3° |
| C21 | C22 | C17 | C12 | 179.2° | 179.7° |
| C21 | C22 | C17 | C18 | 2.9° | 0.6° |
| C22 | C21 | C20 | H20 | 177.7° | 179.7° |
| C20 | C21 | C22 | C17 | 2.6° | 0.6° |
| C21 | C20 | C19 | H20 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 2.4° | 0.0° |
| C21 | C20 | C19 | H19 | 177.6° | 180.0° |
| C8 | C7 | C10 | C13 | 55.9° | 50.3° |
| C8 | C7 | C10 | C11 | 128.3° | 129.9° |
| C8 | C7 | C6 | H6 | 177.5° | 180.0° |
| C7 | C8 | C9 | H9 | 177.4° | 179.7° |
| C22 | C17 | C12 | C13 | 68.2° | 128.9° |
| C22 | C17 | C12 | C18 | 176.3° | 179.8° |
| C22 | C17 | C12 | S1 | 108.6° | 51.4° |
| C22 | C17 | C18 | C19 | 3.0° | 0.3° |
| C22 | C17 | C18 | H18 | 177.0° | 179.7° |
| C17 | C22 | C21 | H21 | 177.4° | 180.0° |
| C7 | C10 | C13 | C11 | 176.3° | 179.8° |
| C7 | C10 | C13 | C12 | 179.3° | 179.8° |
| C7 | C10 | C11 | S1 | 178.2° | 180.0° |
| C10 | C7 | C6 | H6 | 0.3° | 0.1° |
| C10 | C7 | C8 | H8 | 0.3° | 0.1° |
| C7 | C10 | C11 | H11 | 1.8° | 0.0° |
| C10 | C13 | C12 | C17 | 179.8° | 179.8° |
| C10 | C13 | C12 | S1 | 3.1° | 0.4° |
| C13 | C10 | C11 | S1 | 1.7° | 0.2° |
| C13 | C10 | C11 | H11 | 178.3° | 179.7° |
| C10 | C13 | C14 | H141 | 35.7° | 144.1° |
| C10 | C13 | C14 | H142 | 155.4° | 24.0° |
| C12 | C13 | C10 | C11 | 3.0° | 0.4° |
| C13 | C12 | C17 | S1 | 176.8° | 179.8° |
| C13 | C12 | C17 | C18 | 108.1° | 50.9° |
| C13 | C12 | S1 | C11 | 1.8° | 0.3° |
| C12 | C13 | C14 | H141 | 149.4° | 36.1° |
| C12 | C13 | C14 | H142 | 29.8° | 156.2° |
| C20 | C19 | C18 | C17 | 2.7° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | H18 | 177.3° | 180.0° |
| C19 | C20 | C21 | H21 | 177.6° | 179.7° |
| C10 | C11 | S1 | C12 | 0.0° | 0.0° |
| C10 | C11 | S1 | H11 | 180.0° | 180.0° |
| C12 | C17 | C18 | C19 | 179.5° | 180.0° |
| C17 | C12 | S1 | C11 | 178.9° | 180.0° |
| C12 | C17 | C18 | H18 | 0.5° | 0.0° |
| C18 | C17 | C12 | S1 | 75.1° | 128.9° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 177.3° | 180.0° |
| C12 | S1 | C11 | H11 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 177.6° | 179.9° |
| H11A | C1 | H12 | H13 | 120.0° | 120.0° |
| H11A | C1 | C2 | H21A | 7.7° | 60.1° |
| H11A | C1 | C2 | H22 | 129.6° | 59.9° |
| H12 | C1 | C2 | H21A | 127.7° | 60.0° |
| H12 | C1 | C2 | H22 | 110.4° | 180.0° |
| H13 | C1 | C2 | H21A | 112.3° | 180.0° |
| H13 | C1 | C2 | H22 | 9.6° | 60.0° |
| H21A | C2 | C3 | H31 | 173.6° | 180.0° |
| H21A | C2 | C3 | H32 | 54.7° | 60.1° |
| H22 | C2 | C3 | H31 | 64.5° | 60.0° |
| H22 | C2 | C3 | H32 | 176.6° | 180.0° |
| H5 | C5 | C6 | H6 | 2.6° | 0.1° |
| H8 | C8 | C9 | H9 | 2.6° | 0.0° |
| H18 | C18 | C19 | H19 | 2.7° | 0.0° |
| H19 | C19 | C20 | H20 | 2.4° | 0.1° |
| H20 | C20 | C21 | H21 | 2.4° | 0.3° |
