29Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
| C29 | N30 | doub | 1.32Å | 1.33Å | Aromatic |
| C26 | C22 | sing | 1.48Å | 1.50Å | |
| C26 | C31 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.36Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
| N30 | C31 | sing | 1.32Å | 1.33Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | N18 | sing | 1.35Å | 1.34Å | Aromatic |
| C24 | S25 | sing | 1.76Å | 1.77Å | Aromatic |
| N18 | C17 | doub | 1.29Å | 1.30Å | Aromatic |
| C17 | S25 | sing | 1.76Å | 1.77Å | Aromatic |
| C17 | N16 | sing | 1.39Å | 1.39Å | |
| N16 | C14 | sing | 1.35Å | 1.36Å | |
| O15 | C14 | doub | 1.21Å | 1.22Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C8 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | N2 | sing | 1.47Å | 1.48Å | |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| N16 | H18 | sing | 0.97Å | 1.00Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | H23 | sing | 1.08Å | 1.08Å | |
| C29 | H24 | sing | 1.08Å | 1.08Å | |
| C31 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C28 | C29 | 118.6° | 119.3° |
| C28 | C27 | C26 | 120.1° | 118.3° |
| C28 | C27 | H22 | 120.0° | 120.8° |
| C27 | C28 | H23 | 120.7° | 120.4° |
| C28 | C29 | N30 | 120.4° | 121.0° |
| C29 | C28 | H23 | 120.7° | 120.3° |
| C28 | C29 | H24 | 119.8° | 119.5° |
| C27 | C26 | C22 | 120.9° | 120.5° |
| C27 | C26 | C31 | 117.4° | 118.9° |
| C26 | C27 | H22 | 119.9° | 120.9° |
| C29 | N30 | C31 | 122.8° | 121.8° |
| N30 | C29 | H24 | 119.7° | 119.5° |
| C22 | C26 | C31 | 121.7° | 120.5° |
| C26 | C22 | C21 | 120.2° | 120.1° |
| C26 | C22 | C23 | 120.6° | 120.1° |
| C26 | C31 | N30 | 120.7° | 120.6° |
| C26 | C31 | H25 | 119.6° | 119.8° |
| C22 | C21 | C20 | 121.7° | 120.6° |
| C21 | C22 | C23 | 119.2° | 119.7° |
| C22 | C21 | H20 | 119.1° | 119.7° |
| C21 | C20 | C19 | 119.8° | 120.7° |
| C21 | C20 | H19 | 120.1° | 119.6° |
| C20 | C21 | H20 | 119.1° | 119.7° |
| C22 | C23 | C24 | 119.4° | 120.0° |
| C22 | C23 | H21 | 120.3° | 120.1° |
| C20 | C19 | C24 | 119.0° | 118.6° |
| C20 | C19 | N18 | 128.3° | 128.6° |
| C19 | C20 | H19 | 120.1° | 119.7° |
| N30 | C31 | H25 | 119.6° | 119.6° |
| C23 | C24 | C19 | 121.0° | 120.4° |
| C23 | C24 | S25 | 130.7° | 131.2° |
| C24 | C23 | H21 | 120.3° | 120.0° |
| C24 | C19 | N18 | 112.8° | 112.8° |
| C19 | C24 | S25 | 108.3° | 108.4° |
| C19 | N18 | C17 | 118.3° | 117.9° |
| C24 | S25 | C17 | 90.6° | 90.4° |
| N18 | C17 | S25 | 110.1° | 110.4° |
| N18 | C17 | N16 | 122.7° | 124.8° |
| S25 | C17 | N16 | 127.2° | 124.8° |
| C17 | N16 | C14 | 127.9° | 120.0° |
| C17 | N16 | H18 | 116.0° | 120.0° |
| N16 | C14 | O15 | 121.7° | 120.0° |
| N16 | C14 | C13 | 117.5° | 120.0° |
| C14 | N16 | H18 | 116.1° | 120.0° |
| O15 | C14 | C13 | 120.8° | 120.0° |
| C14 | C13 | C12 | 119.6° | 117.5° |
| C14 | C13 | C11 | 121.4° | 117.5° |
| C14 | C13 | H17 | 115.1° | 115.6° |
| C13 | C12 | C11 | 60.0° | 60.0° |
| C12 | C13 | C11 | 60.0° | 60.0° |
| C13 | C12 | H15 | 120.0° | 117.6° |
| C13 | C12 | H16 | 120.0° | 117.5° |
| C12 | C13 | H17 | 114.8° | 117.5° |
| C12 | C11 | C13 | 60.0° | 60.0° |
| C12 | C11 | C8 | 119.6° | 117.5° |
| C12 | C11 | H14 | 115.5° | 117.5° |
| C11 | C12 | H15 | 120.0° | 117.5° |
| C11 | C12 | H16 | 120.0° | 117.5° |
| C13 | C11 | C8 | 119.1° | 117.5° |
| C13 | C11 | H14 | 115.5° | 117.5° |
| C11 | C13 | H17 | 114.8° | 117.5° |
| C11 | C8 | C9 | 122.5° | 120.0° |
| C11 | C8 | C7 | 118.5° | 120.0° |
| C8 | C11 | H14 | 115.8° | 115.5° |
| C8 | C9 | C10 | 120.5° | 120.0° |
| C9 | C8 | C7 | 119.0° | 120.0° |
| C8 | C9 | H12 | 119.8° | 120.0° |
| C9 | C10 | C5 | 120.4° | 119.9° |
| C10 | C9 | H12 | 119.7° | 119.9° |
| C9 | C10 | H13 | 119.8° | 120.1° |
| C8 | C7 | C6 | 120.7° | 120.0° |
| C8 | C7 | H11 | 119.7° | 120.0° |
| C10 | C5 | C6 | 119.3° | 120.0° |
| C10 | C5 | C4 | 118.9° | 120.0° |
| C5 | C10 | H13 | 119.8° | 120.0° |
| C7 | C6 | C5 | 120.1° | 120.0° |
| C7 | C6 | H10 | 119.9° | 120.0° |
| C6 | C7 | H11 | 119.7° | 120.0° |
| C6 | C5 | C4 | 121.8° | 120.0° |
| C5 | C6 | H10 | 120.0° | 120.0° |
| C5 | C4 | N2 | 113.9° | 109.5° |
| C5 | C4 | H8 | 108.3° | 109.5° |
| C5 | C4 | H9 | 108.4° | 109.5° |
| C4 | N2 | C1 | 110.5° | 111.0° |
| C4 | N2 | C3 | 111.0° | 111.0° |
| N2 | C4 | H8 | 108.3° | 109.5° |
| N2 | C4 | H9 | 108.3° | 109.5° |
| C1 | N2 | C3 | 109.9° | 111.0° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H2 | 109.5° | 109.4° |
| N2 | C1 | H3 | 109.4° | 109.4° |
| N2 | C3 | H5 | 109.5° | 109.5° |
| N2 | C3 | H6 | 109.5° | 109.5° |
| N2 | C3 | H7 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.4° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C28 | C29 | H23 | 180.0° | 179.9° |
| C28 | C27 | C26 | H22 | 180.0° | 179.9° |
| C27 | C28 | C29 | N30 | 1.2° | 0.0° |
| C28 | C27 | C26 | C22 | 179.6° | 180.0° |
| C28 | C27 | C26 | C31 | 0.7° | 0.3° |
| C27 | C28 | C29 | H24 | 178.9° | 180.0° |
| C29 | C28 | C27 | C26 | 1.2° | 0.0° |
| C28 | C29 | N30 | H24 | 180.0° | 179.9° |
| C28 | C29 | N30 | C31 | 0.7° | 0.3° |
| C29 | C28 | C27 | H22 | 178.8° | 179.9° |
| C27 | C26 | C22 | C31 | 179.7° | 179.7° |
| C27 | C26 | C22 | C21 | 44.7° | 0.2° |
| C27 | C26 | C22 | C23 | 134.9° | 179.7° |
| C27 | C26 | C31 | N30 | 0.2° | 0.6° |
| C26 | C27 | C28 | H23 | 178.8° | 179.9° |
| C27 | C26 | C31 | H25 | 179.8° | 179.7° |
| C29 | N30 | C31 | C26 | 0.2° | 0.6° |
| N30 | C29 | C28 | H23 | 178.8° | 179.9° |
| C29 | N30 | C31 | H25 | 179.8° | 179.7° |
| C26 | C22 | C21 | C23 | 179.6° | 180.0° |
| C26 | C22 | C21 | C20 | 179.8° | 180.0° |
| C22 | C26 | C31 | N30 | 179.9° | 179.7° |
| C26 | C22 | C23 | C24 | 179.2° | 180.0° |
| C26 | C22 | C21 | H20 | 0.3° | 0.0° |
| C26 | C22 | C23 | H21 | 0.8° | 0.0° |
| C22 | C26 | C27 | H22 | 0.4° | 0.1° |
| C22 | C26 | C31 | H25 | 0.1° | 0.0° |
| C31 | C26 | C22 | C21 | 135.0° | 180.0° |
| C31 | C26 | C22 | C23 | 45.4° | 0.0° |
| C26 | C31 | N30 | H25 | 180.0° | 179.7° |
| C31 | C26 | C27 | H22 | 179.3° | 179.8° |
| C22 | C21 | C20 | H20 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 1.2° | 0.0° |
| C21 | C22 | C23 | C24 | 1.2° | 0.0° |
| C22 | C21 | C20 | H19 | 178.9° | 179.9° |
| C21 | C22 | C23 | H21 | 178.8° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| C21 | C20 | C19 | H19 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 1.4° | 0.0° |
| C21 | C20 | C19 | N18 | 179.8° | 180.0° |
| C22 | C23 | C24 | H21 | 180.0° | 180.0° |
| C22 | C23 | C24 | C19 | 1.0° | 0.1° |
| C22 | C23 | C24 | S25 | 180.0° | 179.9° |
| C23 | C22 | C21 | H20 | 179.9° | 180.0° |
| C20 | C19 | C24 | C23 | 0.3° | 0.1° |
| C20 | C19 | C24 | N18 | 179.0° | 180.0° |
| C20 | C19 | C24 | S25 | 178.9° | 180.0° |
| C20 | C19 | N18 | C17 | 178.3° | 180.0° |
| C19 | C20 | C21 | H20 | 178.8° | 180.0° |
| C31 | N30 | C29 | H24 | 179.3° | 179.7° |
| C23 | C24 | C19 | S25 | 179.2° | 179.9° |
| C23 | C24 | C19 | N18 | 179.3° | 179.9° |
| C23 | C24 | S25 | C17 | 178.8° | 179.9° |
| C24 | C19 | N18 | C17 | 0.5° | 0.0° |
| C19 | C24 | S25 | C17 | 0.2° | 0.0° |
| C24 | C19 | C20 | H19 | 178.6° | 180.0° |
| C19 | C24 | C23 | H21 | 179.0° | 180.0° |
| N18 | C19 | C24 | S25 | 0.1° | 0.0° |
| C19 | N18 | C17 | S25 | 0.7° | 0.0° |
| C19 | N18 | C17 | N16 | 177.9° | 179.7° |
| N18 | C19 | C20 | H19 | 0.2° | 0.0° |
| C24 | S25 | C17 | N18 | 0.5° | 0.0° |
| C24 | S25 | C17 | N16 | 177.6° | 179.7° |
| S25 | C24 | C23 | H21 | 0.0° | 0.1° |
| N18 | C17 | S25 | N16 | 177.1° | 179.7° |
| N18 | C17 | N16 | C14 | 177.1° | 0.3° |
| N18 | C17 | N16 | H18 | 2.9° | 179.7° |
| S25 | C17 | N16 | C14 | 6.2° | 180.0° |
| S25 | C17 | N16 | H18 | 173.8° | 0.1° |
| C17 | N16 | C14 | H18 | 180.0° | 179.9° |
| C17 | N16 | C14 | O15 | 3.1° | 0.0° |
| C17 | N16 | C14 | C13 | 179.5° | 180.0° |
| N16 | C14 | O15 | C13 | 177.3° | 180.0° |
| N16 | C14 | C13 | C12 | 155.4° | 111.4° |
| N16 | C14 | C13 | C11 | 133.8° | 180.0° |
| N16 | C14 | C13 | H17 | 12.3° | 34.3° |
| O15 | C14 | C13 | C12 | 22.1° | 68.6° |
| O15 | C14 | C13 | C11 | 48.8° | 0.0° |
| O15 | C14 | C13 | H17 | 165.2° | 145.7° |
| O15 | C14 | N16 | H18 | 176.9° | 179.9° |
| C14 | C13 | C12 | C11 | 111.3° | 107.5° |
| C14 | C13 | C12 | H17 | 143.2° | 145.1° |
| C14 | C13 | C11 | H17 | 146.1° | 145.0° |
| C14 | C13 | C11 | C8 | 142.3° | 145.0° |
| C14 | C13 | C11 | H14 | 2.4° | 0.0° |
| C14 | C13 | C12 | H15 | 139.2° | 0.0° |
| C14 | C13 | C12 | H16 | 1.8° | 145.0° |
| C13 | C14 | N16 | H18 | 0.5° | 0.1° |
| C13 | C12 | C11 | H15 | 109.5° | 107.6° |
| C13 | C12 | C11 | H16 | 109.5° | 107.5° |
| C12 | C13 | C11 | H17 | 105.5° | 107.5° |
| C13 | C12 | C11 | C8 | 108.5° | 107.5° |
| C13 | C12 | C11 | H14 | 106.0° | 107.5° |
| C13 | C12 | H15 | H16 | 144.7° | 145.8° |
| C12 | C11 | C8 | H14 | 145.5° | 145.6° |
| C12 | C11 | C8 | C9 | 1.9° | 8.8° |
| C12 | C11 | C8 | C7 | 175.6° | 171.2° |
| C11 | C12 | H15 | H16 | 144.7° | 145.6° |
| C13 | C11 | C8 | H14 | 144.6° | 145.8° |
| C13 | C11 | C8 | C9 | 68.1° | 59.8° |
| C13 | C11 | C8 | C7 | 114.5° | 120.1° |
| C11 | C8 | C9 | C7 | 177.5° | 180.0° |
| C11 | C8 | C9 | C10 | 179.6° | 179.8° |
| C11 | C8 | C7 | C6 | 179.7° | 179.9° |
| C11 | C8 | C7 | H11 | 0.3° | 0.0° |
| C11 | C8 | C9 | H12 | 0.4° | 0.0° |
| C8 | C11 | C12 | H15 | 1.0° | 144.9° |
| C8 | C11 | C12 | H16 | 142.0° | 0.0° |
| C8 | C11 | C13 | H17 | 3.8° | 0.1° |
| C8 | C9 | C10 | H12 | 180.0° | 179.8° |
| C8 | C9 | C10 | C5 | 0.7° | 0.6° |
| C9 | C8 | C7 | C6 | 2.2° | 0.0° |
| C9 | C8 | C7 | H11 | 177.8° | 180.0° |
| C8 | C9 | C10 | H13 | 179.3° | 180.0° |
| C9 | C8 | C11 | H14 | 147.4° | 154.4° |
| C10 | C9 | C8 | C7 | 2.2° | 0.3° |
| C9 | C10 | C5 | H13 | 180.0° | 179.4° |
| C9 | C10 | C5 | C6 | 0.9° | 0.6° |
| C9 | C10 | C5 | C4 | 178.2° | 179.7° |
| C8 | C7 | C6 | H11 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.6° | 0.0° |
| C8 | C7 | C6 | H10 | 179.4° | 180.0° |
| C7 | C8 | C9 | H12 | 177.8° | 180.0° |
| C7 | C8 | C11 | H14 | 30.1° | 25.6° |
| C10 | C5 | C6 | C7 | 0.9° | 0.3° |
| C10 | C5 | C6 | C4 | 177.3° | 179.7° |
| C10 | C5 | C4 | N2 | 147.6° | 90.3° |
| C10 | C5 | C4 | H8 | 27.0° | 149.7° |
| C10 | C5 | C4 | H9 | 91.8° | 29.7° |
| C10 | C5 | C6 | H10 | 179.1° | 179.7° |
| C5 | C10 | C9 | H12 | 179.3° | 179.7° |
| C7 | C6 | C5 | H10 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 178.2° | 180.0° |
| C6 | C5 | C4 | N2 | 35.1° | 90.0° |
| C6 | C5 | C4 | H8 | 155.7° | 30.1° |
| C6 | C5 | C4 | H9 | 85.5° | 150.0° |
| C5 | C6 | C7 | H11 | 179.4° | 180.0° |
| C6 | C5 | C10 | H13 | 179.1° | 180.0° |
| C5 | C4 | N2 | H8 | 120.6° | 120.0° |
| C5 | C4 | N2 | H9 | 120.7° | 120.0° |
| C5 | C4 | N2 | C1 | 124.4° | 66.0° |
| C5 | C4 | N2 | C3 | 113.3° | 170.0° |
| C5 | C4 | H8 | H9 | 118.0° | 120.0° |
| C4 | C5 | C6 | H10 | 1.8° | 0.1° |
| C4 | C5 | C10 | H13 | 1.8° | 0.3° |
| C4 | N2 | C1 | C3 | 122.9° | 124.0° |
| C4 | N2 | C1 | H1 | 180.0° | 176.1° |
| C4 | N2 | C1 | H2 | 60.0° | 56.0° |
| C4 | N2 | C1 | H3 | 60.0° | 64.0° |
| C4 | N2 | C3 | H5 | 180.0° | 60.1° |
| C4 | N2 | C3 | H6 | 60.0° | 60.0° |
| C4 | N2 | C3 | H7 | 60.0° | 180.0° |
| N2 | C4 | H8 | H9 | 118.0° | 120.0° |
| N2 | C1 | H1 | H2 | 120.0° | 120.0° |
| N2 | C1 | H1 | H3 | 120.0° | 120.0° |
| N2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N2 | C3 | H5 | 57.4° | 63.9° |
| C1 | N2 | C3 | H6 | 62.7° | 176.0° |
| C1 | N2 | C3 | H7 | 177.4° | 56.0° |
| C1 | N2 | C4 | H8 | 3.8° | 173.9° |
| C1 | N2 | C4 | H9 | 115.0° | 54.0° |
| C3 | N2 | C1 | H1 | 57.1° | 60.0° |
| C3 | N2 | C1 | H2 | 177.1° | 180.0° |
| C3 | N2 | C1 | H3 | 62.9° | 60.0° |
| N2 | C3 | H5 | H6 | 120.0° | 120.1° |
| N2 | C3 | H5 | H7 | 120.0° | 120.0° |
| N2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C3 | N2 | C4 | H8 | 126.1° | 50.0° |
| C3 | N2 | C4 | H9 | 7.3° | 70.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C3 | H6 | H7 | 120.0° | 119.9° |
| H10 | C6 | C7 | H11 | 0.6° | 0.1° |
| H12 | C9 | C10 | H13 | 0.7° | 0.2° |
| H14 | C11 | C12 | H15 | 144.5° | 0.0° |
| H14 | C11 | C12 | H16 | 3.5° | 145.0° |
| H14 | C11 | C13 | H17 | 148.5° | 145.0° |
| H15 | C12 | C13 | H17 | 4.0° | 145.1° |
| H16 | C12 | C13 | H17 | 145.0° | 0.0° |
| H19 | C20 | C21 | H20 | 1.2° | 0.0° |
| H22 | C27 | C28 | H23 | 1.2° | 0.0° |
| H23 | C28 | C29 | H24 | 1.2° | 0.1° |
