79Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | N21 | sing | 1.47Å | 1.47Å | |
| N21 | C19 | sing | 1.35Å | 1.35Å | |
| O20 | C19 | doub | 1.22Å | 1.22Å | |
| C19 | C18 | sing | 1.47Å | 1.46Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C18 | C14 | sing | 1.48Å | 1.48Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C10 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C4 | sing | 1.47Å | 1.47Å | Aromatic |
| C17 | O16 | sing | 1.34Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | F28 | sing | 1.35Å | 1.34Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| O31 | C30 | sing | 1.43Å | 1.43Å | |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | O16 | sing | 1.35Å | 1.35Å | Aromatic |
| C15 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C30 | C29 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N23 | sing | 1.40Å | 1.41Å | |
| C29 | N23 | sing | 1.47Å | 1.47Å | |
| N23 | S24 | sing | 1.66Å | 1.67Å | |
| O26 | S24 | doub | 1.42Å | 1.42Å | |
| S24 | O25 | doub | 1.42Å | 1.42Å | |
| S24 | C27 | sing | 1.81Å | 1.81Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | 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 | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13A | sing | 1.08Å | 1.08Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| C22 | H122 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H322 | sing | 1.09Å | 1.10Å | |
| C27 | H127 | sing | 1.09Å | 1.10Å | |
| C27 | H227 | sing | 1.09Å | 1.10Å | |
| C27 | H327 | sing | 1.09Å | 1.10Å | |
| C29 | H129 | sing | 1.09Å | 1.10Å | |
| C29 | H229 | sing | 1.09Å | 1.10Å | |
| C30 | H130 | sing | 1.09Å | 1.10Å | |
| C30 | H230 | sing | 1.09Å | 1.10Å | |
| O31 | HO31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N21 | C19 | 122.5° | 120.0° |
| C22 | N21 | HN21 | 118.8° | 120.0° |
| N21 | C22 | H122 | 109.5° | 109.4° |
| N21 | C22 | H222 | 109.4° | 109.5° |
| N21 | C22 | H322 | 109.5° | 109.5° |
| N21 | C19 | O20 | 121.1° | 120.0° |
| N21 | C19 | C18 | 120.6° | 120.0° |
| C19 | N21 | HN21 | 118.7° | 120.0° |
| O20 | C19 | C18 | 118.2° | 120.0° |
| C19 | C18 | C14 | 124.7° | 127.2° |
| C19 | C18 | C17 | 129.9° | 127.3° |
| C3 | C1 | C2 | 60.0° | 60.0° |
| C1 | C3 | C2 | 60.2° | 60.0° |
| C3 | C1 | H11 | 130.9° | 117.5° |
| C3 | C1 | H21 | 136.0° | 117.5° |
| C1 | C3 | H13 | 130.8° | 117.5° |
| C1 | C3 | H23 | 135.9° | 117.5° |
| C1 | C2 | C3 | 59.7° | 60.0° |
| C1 | C2 | C10 | 118.2° | 117.5° |
| C2 | C1 | H11 | 130.9° | 117.5° |
| C2 | C1 | H21 | 136.0° | 117.5° |
| C1 | C2 | H2 | 136.1° | 117.6° |
| C3 | C2 | C10 | 120.6° | 117.5° |
| C3 | C2 | H2 | 134.1° | 117.6° |
| C2 | C3 | H13 | 130.8° | 117.5° |
| C2 | C3 | H23 | 135.9° | 117.5° |
| C14 | C18 | C17 | 105.4° | 105.5° |
| C18 | C14 | C13 | 135.2° | 133.9° |
| C18 | C14 | C15 | 104.9° | 105.7° |
| C18 | C17 | C4 | 130.8° | 125.3° |
| C18 | C17 | O16 | 109.4° | 109.4° |
| C14 | C13 | C10 | 121.1° | 119.7° |
| C13 | C14 | C15 | 119.9° | 120.4° |
| C14 | C13 | H13A | 119.4° | 120.1° |
| C13 | C10 | C2 | 119.9° | 119.9° |
| C13 | C10 | C11 | 118.3° | 120.2° |
| C10 | C13 | H13A | 119.5° | 120.2° |
| C6 | C5 | C4 | 119.3° | 119.9° |
| C5 | C6 | C7 | 119.9° | 120.1° |
| C6 | C5 | H5 | 120.4° | 120.1° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C5 | C4 | C17 | 120.4° | 120.1° |
| C5 | C4 | C9 | 120.3° | 119.7° |
| C4 | C5 | H5 | 120.4° | 120.1° |
| C6 | C7 | F28 | 118.9° | 119.8° |
| C6 | C7 | C8 | 121.4° | 120.3° |
| C7 | C6 | H6 | 120.1° | 119.9° |
| C2 | C10 | C11 | 121.8° | 119.9° |
| C10 | C2 | H2 | 90.7° | 115.5° |
| C14 | C15 | O16 | 109.4° | 108.1° |
| C14 | C15 | C12 | 119.2° | 119.3° |
| C4 | C17 | O16 | 119.6° | 125.3° |
| C17 | C4 | C9 | 118.9° | 120.2° |
| C17 | O16 | C15 | 111.0° | 111.4° |
| C10 | C11 | C12 | 119.9° | 120.5° |
| C10 | C11 | N23 | 126.8° | 119.8° |
| C4 | C9 | C8 | 119.7° | 119.8° |
| C4 | C9 | H9 | 120.2° | 120.1° |
| F28 | C7 | C8 | 119.7° | 119.9° |
| C7 | C8 | C9 | 119.2° | 120.2° |
| C7 | C8 | H8 | 120.4° | 120.0° |
| O31 | C30 | C29 | 105.9° | 109.5° |
| O31 | C30 | H130 | 110.7° | 109.5° |
| O31 | C30 | H230 | 111.5° | 109.5° |
| C30 | O31 | HO31 | 109.5° | 114.0° |
| C9 | C8 | H8 | 120.4° | 119.9° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| O16 | C15 | C12 | 131.5° | 132.6° |
| C15 | C12 | C11 | 121.6° | 120.0° |
| C15 | C12 | H12 | 119.2° | 120.0° |
| C30 | C29 | N23 | 114.9° | 109.5° |
| C30 | C29 | H129 | 107.7° | 109.5° |
| C30 | C29 | H229 | 106.4° | 109.5° |
| C29 | C30 | H130 | 110.7° | 109.5° |
| C29 | C30 | H230 | 111.5° | 109.5° |
| C12 | C11 | N23 | 113.3° | 119.8° |
| C11 | C12 | H12 | 119.2° | 120.0° |
| C11 | N23 | C29 | 123.3° | 120.0° |
| C11 | N23 | S24 | 117.2° | 120.0° |
| C29 | N23 | S24 | 119.2° | 120.0° |
| N23 | C29 | H129 | 107.7° | 109.4° |
| N23 | C29 | H229 | 106.4° | 109.5° |
| N23 | S24 | O26 | 110.0° | 104.3° |
| N23 | S24 | O25 | 105.8° | 104.3° |
| N23 | S24 | C27 | 104.2° | 104.4° |
| O26 | S24 | O25 | 116.7° | 121.0° |
| O26 | S24 | C27 | 107.7° | 110.5° |
| O25 | S24 | C27 | 111.7° | 110.6° |
| S24 | C27 | H127 | 109.5° | 109.4° |
| S24 | C27 | H227 | 109.4° | 109.4° |
| S24 | C27 | H327 | 109.5° | 109.5° |
| H11 | C1 | H21 | 74.8° | 115.6° |
| H13 | C3 | H23 | 74.9° | 115.6° |
| H122 | C22 | H222 | 109.5° | 109.5° |
| H122 | C22 | H322 | 109.4° | 109.5° |
| H222 | C22 | H322 | 109.5° | 109.5° |
| H127 | C27 | H227 | 109.5° | 109.4° |
| H127 | C27 | H327 | 109.5° | 109.5° |
| H227 | C27 | H327 | 109.5° | 109.5° |
| H129 | C29 | H229 | 113.8° | 109.5° |
| H130 | C30 | H230 | 106.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | N21 | C19 | HN21 | 180.0° | 180.0° |
| C22 | N21 | C19 | O20 | 1.8° | 0.0° |
| C22 | N21 | C19 | C18 | 179.7° | 180.0° |
| N21 | C22 | H122 | H222 | 120.0° | 120.0° |
| N21 | C22 | H122 | H322 | 120.0° | 120.0° |
| N21 | C22 | H222 | H322 | 120.0° | 120.0° |
| N21 | C19 | O20 | C18 | 178.0° | 180.0° |
| N21 | C19 | C18 | C14 | 113.0° | 90.0° |
| N21 | C19 | C18 | C17 | 66.3° | 89.9° |
| C19 | N21 | C22 | H122 | 128.9° | 60.0° |
| C19 | N21 | C22 | H222 | 111.1° | 60.0° |
| C19 | N21 | C22 | H322 | 8.9° | 180.0° |
| O20 | C19 | C18 | C14 | 65.0° | 90.0° |
| O20 | C19 | C18 | C17 | 115.7° | 90.0° |
| O20 | C19 | N21 | HN21 | 178.2° | 180.0° |
| C19 | C18 | C14 | C17 | 179.5° | 180.0° |
| C19 | C18 | C14 | C13 | 0.4° | 0.0° |
| C19 | C18 | C14 | C15 | 179.6° | 180.0° |
| C19 | C18 | C17 | C4 | 4.5° | 0.1° |
| C19 | C18 | C17 | O16 | 179.3° | 180.0° |
| C18 | C19 | N21 | HN21 | 0.3° | 0.0° |
| C3 | C1 | C2 | H11 | 120.0° | 107.5° |
| C3 | C1 | C2 | H21 | 126.7° | 107.5° |
| C1 | C3 | C2 | H13 | 120.0° | 107.5° |
| C1 | C3 | C2 | H23 | 126.7° | 107.5° |
| C3 | C1 | C2 | C10 | 110.8° | 107.5° |
| C3 | C1 | H11 | H21 | 138.6° | 145.7° |
| C3 | C1 | C2 | H2 | 123.8° | 107.5° |
| C1 | C3 | H13 | H23 | 138.5° | 145.6° |
| C1 | C2 | C10 | C13 | 50.8° | 60.3° |
| C1 | C2 | C10 | H2 | 145.6° | 145.7° |
| C1 | C2 | C10 | C11 | 127.1° | 120.0° |
| C2 | C1 | H11 | H21 | 138.6° | 145.7° |
| C3 | C2 | C10 | C13 | 18.9° | 8.3° |
| C3 | C2 | C10 | H2 | 144.7° | 145.7° |
| C3 | C2 | C10 | C11 | 163.2° | 171.4° |
| C2 | C3 | H13 | H23 | 138.5° | 145.7° |
| C18 | C14 | C13 | C15 | 179.9° | 179.9° |
| C18 | C14 | C13 | C10 | 179.0° | 180.0° |
| C14 | C18 | C17 | C4 | 176.1° | 180.0° |
| C14 | C18 | C17 | O16 | 1.3° | 0.0° |
| C18 | C14 | C15 | O16 | 0.3° | 0.1° |
| C18 | C14 | C15 | C12 | 179.9° | 179.8° |
| C18 | C14 | C13 | H13A | 1.0° | 0.1° |
| C17 | C18 | C14 | C13 | 179.1° | 180.0° |
| C18 | C17 | C4 | C5 | 25.0° | 0.2° |
| C17 | C18 | C14 | C15 | 1.0° | 0.0° |
| C18 | C17 | C4 | O16 | 174.4° | 179.9° |
| C18 | C17 | C4 | C9 | 161.2° | 180.0° |
| C18 | C17 | O16 | C15 | 1.2° | 0.0° |
| C14 | C13 | C10 | H13A | 180.0° | 179.9° |
| C14 | C13 | C10 | C2 | 179.6° | 180.0° |
| C14 | C13 | C10 | C11 | 1.7° | 0.2° |
| C13 | C14 | C15 | O16 | 179.7° | 180.0° |
| C13 | C14 | C15 | C12 | 0.0° | 0.3° |
| C13 | C10 | C2 | C11 | 177.8° | 179.7° |
| C10 | C13 | C14 | C15 | 1.0° | 0.0° |
| C13 | C10 | C11 | C12 | 1.6° | 0.3° |
| C13 | C10 | C11 | N23 | 178.6° | 179.7° |
| C13 | C10 | C2 | H2 | 163.6° | 154.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | C17 | 176.8° | 179.7° |
| C6 | C5 | C4 | C9 | 3.2° | 0.0° |
| C5 | C6 | C7 | F28 | 179.3° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C4 | C5 | C6 | C7 | 1.7° | 0.0° |
| C5 | C4 | C17 | C9 | 173.8° | 179.7° |
| C5 | C4 | C17 | O16 | 149.3° | 179.7° |
| C5 | C4 | C9 | C8 | 3.4° | 0.0° |
| C4 | C5 | C6 | H6 | 178.3° | 180.0° |
| C5 | C4 | C9 | H9 | 176.7° | 180.0° |
| C6 | C7 | F28 | C8 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.0° |
| C7 | C6 | C5 | H5 | 178.3° | 180.0° |
| C6 | C7 | C8 | H8 | 179.4° | 180.0° |
| C2 | C10 | C11 | C12 | 179.4° | 180.0° |
| C2 | C10 | C11 | N23 | 3.6° | 0.0° |
| C10 | C2 | C1 | H11 | 9.2° | 145.0° |
| C10 | C2 | C1 | H21 | 122.5° | 0.0° |
| C10 | C2 | C3 | H13 | 133.1° | 145.1° |
| C10 | C2 | C3 | H23 | 19.8° | 0.0° |
| C2 | C10 | C13 | H13A | 0.4° | 0.0° |
| C14 | C15 | O16 | C17 | 0.5° | 0.1° |
| C14 | C15 | O16 | C12 | 179.7° | 179.6° |
| C14 | C15 | C12 | C11 | 0.1° | 0.3° |
| C14 | C15 | C12 | H12 | 179.9° | 179.7° |
| C15 | C14 | C13 | H13A | 179.1° | 180.0° |
| C17 | C4 | C9 | C8 | 177.1° | 179.7° |
| C4 | C17 | O16 | C15 | 176.7° | 179.9° |
| C17 | C4 | C5 | H5 | 3.2° | 0.2° |
| C17 | C4 | C9 | H9 | 2.9° | 0.2° |
| O16 | C17 | C4 | C9 | 24.4° | 0.0° |
| C17 | O16 | C15 | C12 | 179.2° | 179.7° |
| C10 | C11 | C12 | C15 | 0.7° | 0.0° |
| C10 | C11 | C12 | N23 | 177.4° | 180.0° |
| C10 | C11 | N23 | C29 | 91.5° | 95.0° |
| C10 | C11 | N23 | S24 | 94.1° | 85.0° |
| C11 | C10 | C2 | H2 | 18.5° | 25.7° |
| C10 | C11 | C12 | H12 | 179.3° | 180.0° |
| C11 | C10 | C13 | H13A | 178.3° | 179.7° |
| C4 | C9 | C8 | C7 | 2.0° | 0.0° |
| C4 | C9 | C8 | H9 | 180.0° | 180.0° |
| C9 | C4 | C5 | H5 | 176.8° | 180.0° |
| C4 | C9 | C8 | H8 | 178.0° | 180.0° |
| F28 | C7 | C8 | C9 | 179.1° | 180.0° |
| F28 | C7 | C6 | H6 | 0.7° | 0.0° |
| F28 | C7 | C8 | H8 | 0.9° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | H6 | 179.6° | 180.0° |
| C7 | C8 | C9 | H9 | 178.0° | 180.0° |
| O31 | C30 | C29 | H130 | 120.0° | 120.0° |
| O31 | C30 | C29 | H230 | 121.4° | 120.0° |
| O31 | C30 | C29 | N23 | 146.8° | 65.0° |
| O31 | C30 | C29 | H129 | 26.8° | 55.0° |
| O31 | C30 | C29 | H229 | 95.6° | 175.0° |
| O31 | C30 | H130 | H230 | 121.4° | 120.0° |
| O16 | C15 | C12 | C11 | 179.8° | 179.9° |
| O16 | C15 | C12 | H12 | 0.2° | 0.1° |
| C15 | C12 | C11 | H12 | 180.0° | 180.0° |
| C15 | C12 | C11 | N23 | 178.1° | 180.0° |
| C30 | C29 | N23 | C11 | 62.3° | 85.0° |
| C30 | C29 | N23 | H129 | 120.0° | 120.0° |
| C30 | C29 | N23 | H229 | 117.6° | 120.0° |
| C30 | C29 | N23 | S24 | 123.4° | 95.0° |
| C30 | C29 | H129 | H229 | 117.7° | 120.0° |
| C29 | C30 | H130 | H230 | 121.5° | 120.0° |
| C29 | C30 | O31 | HO31 | 43.3° | 179.9° |
| C12 | C11 | N23 | C29 | 91.3° | 85.0° |
| C12 | C11 | N23 | S24 | 83.1° | 95.0° |
| C11 | N23 | C29 | S24 | 174.3° | 180.0° |
| C11 | N23 | S24 | O26 | 10.7° | 22.1° |
| C11 | N23 | S24 | O25 | 137.6° | 150.0° |
| C11 | N23 | S24 | C27 | 104.5° | 93.9° |
| N23 | C11 | C12 | H12 | 1.9° | 0.0° |
| C11 | N23 | C29 | H129 | 57.7° | 155.0° |
| C11 | N23 | C29 | H229 | 179.8° | 35.0° |
| C29 | N23 | S24 | O26 | 174.7° | 157.9° |
| C29 | N23 | S24 | O25 | 47.8° | 30.0° |
| C29 | N23 | S24 | C27 | 70.1° | 86.1° |
| N23 | C29 | H129 | H229 | 117.8° | 120.0° |
| N23 | C29 | C30 | H130 | 93.2° | 175.0° |
| N23 | C29 | C30 | H230 | 25.4° | 55.1° |
| N23 | S24 | O26 | O25 | 120.5° | 116.8° |
| N23 | S24 | O26 | C27 | 113.0° | 111.7° |
| N23 | S24 | O25 | C27 | 112.8° | 111.8° |
| N23 | S24 | C27 | H127 | 153.9° | 68.4° |
| N23 | S24 | C27 | H227 | 86.1° | 171.7° |
| N23 | S24 | C27 | H327 | 33.9° | 51.6° |
| S24 | N23 | C29 | H129 | 116.6° | 25.0° |
| S24 | N23 | C29 | H229 | 5.9° | 145.0° |
| O26 | S24 | O25 | C27 | 124.4° | 131.5° |
| O26 | S24 | C27 | H127 | 89.2° | 180.0° |
| O26 | S24 | C27 | H227 | 30.8° | 60.1° |
| O26 | S24 | C27 | H327 | 150.8° | 60.0° |
| O25 | S24 | C27 | H127 | 40.1° | 43.2° |
| O25 | S24 | C27 | H227 | 160.1° | 76.7° |
| O25 | S24 | C27 | H327 | 79.9° | 163.3° |
| S24 | C27 | H127 | H227 | 120.0° | 119.9° |
| S24 | C27 | H127 | H327 | 120.0° | 120.0° |
| S24 | C27 | H227 | H327 | 120.0° | 120.0° |
| H11 | C1 | C2 | H2 | 116.2° | 0.1° |
| H11 | C1 | C3 | H13 | 120.0° | 0.0° |
| H11 | C1 | C3 | H23 | 6.8° | 145.0° |
| H21 | C1 | C2 | H2 | 2.9° | 144.9° |
| H21 | C1 | C3 | H13 | 6.6° | 145.0° |
| H21 | C1 | C3 | H23 | 106.6° | 0.0° |
| H2 | C2 | C3 | H13 | 6.7° | 0.0° |
| H2 | C2 | C3 | H23 | 106.6° | 145.0° |
| H5 | C5 | C6 | H6 | 1.7° | 0.0° |
| H8 | C8 | C9 | H9 | 2.0° | 0.0° |
| HN21 | N21 | C22 | H122 | 51.1° | 120.0° |
| HN21 | N21 | C22 | H222 | 68.9° | 120.0° |
| HN21 | N21 | C22 | H322 | 171.1° | 0.0° |
| H122 | C22 | H222 | H322 | 120.0° | 120.1° |
| H127 | C27 | H227 | H327 | 120.0° | 120.1° |
| H129 | C29 | C30 | H130 | 146.8° | 65.1° |
| H129 | C29 | C30 | H230 | 94.6° | 175.0° |
| H229 | C29 | C30 | H130 | 24.4° | 55.0° |
| H229 | C29 | C30 | H230 | 143.0° | 64.9° |
| H130 | C30 | O31 | HO31 | 76.7° | 59.9° |
| H230 | C30 | O31 | HO31 | 164.7° | 60.0° |
