ITI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C21 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | N34 | sing | 1.33Å | 1.33Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C33 | sing | 1.51Å | 1.48Å | |
| N40 | C20 | sing | 1.40Å | 1.41Å | |
| C20 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | C23 | sing | 1.47Å | 1.44Å | Aromatic |
| C21 | N35 | doub | 1.34Å | 1.32Å | Aromatic |
| C16 | C22 | sing | 1.48Å | 1.44Å | Aromatic |
| C22 | N36 | sing | 1.34Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| N34 | C24 | doub | 1.33Å | 1.33Å | Aromatic |
| C24 | N35 | sing | 1.32Å | 1.33Å | Aromatic |
| C24 | N39 | sing | 1.39Å | 1.40Å | |
| N37 | C26 | sing | 1.37Å | 1.37Å | Aromatic |
| C26 | C27 | doub | 1.32Å | 1.34Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| O41 | C28 | doub | 1.21Å | 1.23Å | |
| C28 | C33 | sing | 1.51Å | 1.49Å | |
| C28 | N40 | sing | 1.35Å | 1.38Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | N38 | sing | 1.40Å | 1.37Å | |
| N39 | C19 | sing | 1.40Å | 1.40Å | |
| C23 | N37 | sing | 1.40Å | 1.36Å | Aromatic |
| N36 | C25 | doub | 1.31Å | 1.32Å | Aromatic |
| C25 | N37 | sing | 1.36Å | 1.35Å | Aromatic |
| C25 | S43 | sing | 1.77Å | 1.74Å | Aromatic |
| S43 | C27 | sing | 1.77Å | 1.75Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| N38 | C29 | sing | 1.47Å | 1.44Å | |
| C29 | C31 | sing | 1.53Å | 1.52Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| N38 | C30 | sing | 1.47Å | 1.42Å | |
| C30 | C32 | sing | 1.53Å | 1.52Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C31 | O42 | sing | 1.43Å | 1.44Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C32 | O42 | sing | 1.43Å | 1.43Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C33 | H33A | sing | 1.09Å | 1.10Å | |
| N39 | HN39 | sing | 0.97Å | 1.00Å | |
| N40 | HN40 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C4 | C5 | 119.4° | 120.2° |
| C10 | C4 | H4 | 120.3° | 119.9° |
| C4 | C10 | C20 | 120.1° | 120.2° |
| C4 | C10 | H10 | 120.0° | 119.9° |
| C5 | C4 | H4 | 120.3° | 119.9° |
| C4 | C5 | C16 | 120.7° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C16 | C5 | H5 | 119.7° | 120.0° |
| C5 | C16 | C22 | 120.7° | 120.1° |
| C5 | C16 | C14 | 119.4° | 119.8° |
| C2 | C6 | C17 | 118.9° | 120.0° |
| C2 | C6 | H6 | 120.5° | 120.0° |
| C6 | C2 | C1 | 121.3° | 120.0° |
| C6 | C2 | H2 | 119.3° | 120.0° |
| C17 | C6 | H6 | 120.6° | 120.0° |
| C6 | C17 | C7 | 120.3° | 120.0° |
| C6 | C17 | C33 | 122.3° | 120.0° |
| C17 | C7 | C3 | 120.2° | 120.0° |
| C17 | C7 | H7 | 119.9° | 120.0° |
| C7 | C17 | C33 | 117.3° | 120.0° |
| C3 | C7 | H7 | 119.9° | 120.0° |
| C7 | C3 | C1 | 120.1° | 120.0° |
| C7 | C3 | H3 | 120.0° | 120.0° |
| C11 | C8 | C18 | 118.5° | 120.0° |
| C11 | C8 | H8 | 120.7° | 120.0° |
| C8 | C11 | C19 | 120.1° | 120.0° |
| C8 | C11 | H11 | 119.9° | 119.9° |
| C18 | C8 | H8 | 120.7° | 120.0° |
| C8 | C18 | C9 | 122.6° | 120.0° |
| C8 | C18 | N38 | 121.8° | 120.0° |
| C20 | C10 | H10 | 120.0° | 119.9° |
| C10 | C20 | N40 | 122.1° | 120.0° |
| C10 | C20 | C14 | 120.2° | 120.0° |
| C15 | C13 | C21 | 115.8° | 118.4° |
| C15 | C13 | H13 | 122.1° | 120.8° |
| C13 | C15 | N34 | 121.0° | 119.4° |
| C13 | C15 | H15 | 119.5° | 120.3° |
| C21 | C13 | H13 | 122.1° | 120.8° |
| C13 | C21 | C23 | 120.2° | 120.5° |
| C13 | C21 | N35 | 124.7° | 118.9° |
| N34 | C15 | H15 | 119.5° | 120.3° |
| C15 | N34 | C24 | 119.1° | 121.1° |
| C17 | C33 | C28 | 113.9° | 109.5° |
| C17 | C33 | H33 | 108.0° | 109.5° |
| C17 | C33 | H33A | 108.0° | 109.5° |
| N40 | C20 | C14 | 117.6° | 120.0° |
| C20 | N40 | C28 | 123.5° | 120.0° |
| C20 | N40 | HN40 | 118.3° | 120.0° |
| C20 | C14 | C16 | 120.1° | 119.8° |
| C20 | C14 | H14 | 119.9° | 120.1° |
| C23 | C21 | N35 | 115.0° | 120.6° |
| C21 | C23 | C22 | 131.5° | 126.6° |
| C21 | C23 | N37 | 123.1° | 126.7° |
| C21 | N35 | C24 | 115.4° | 120.5° |
| C16 | C22 | N36 | 125.7° | 126.1° |
| C16 | C22 | C23 | 122.9° | 126.2° |
| C22 | C16 | C14 | 119.5° | 120.1° |
| N36 | C22 | C23 | 111.4° | 107.7° |
| C22 | N36 | C25 | 102.6° | 109.4° |
| C22 | C23 | N37 | 105.4° | 106.7° |
| N34 | C24 | N35 | 123.9° | 121.7° |
| N34 | C24 | N39 | 116.4° | 119.1° |
| N35 | C24 | N39 | 119.7° | 119.2° |
| C24 | N39 | C19 | 124.7° | 120.0° |
| C24 | N39 | HN39 | 117.6° | 119.9° |
| N37 | C26 | C27 | 109.2° | 118.7° |
| N37 | C26 | H26 | 125.4° | 120.7° |
| C26 | N37 | C23 | 136.2° | 138.6° |
| C26 | N37 | C25 | 117.6° | 115.6° |
| C27 | C26 | H26 | 125.4° | 120.6° |
| C26 | C27 | S43 | 114.7° | 105.6° |
| C26 | C27 | H27 | 122.6° | 127.2° |
| O41 | C28 | C33 | 122.7° | 120.0° |
| O41 | C28 | N40 | 128.7° | 120.0° |
| C33 | C28 | N40 | 108.6° | 120.0° |
| C28 | C33 | H33 | 108.0° | 109.4° |
| C28 | C33 | H33A | 108.0° | 109.5° |
| C28 | N40 | HN40 | 118.3° | 120.0° |
| C2 | C1 | C3 | 119.1° | 120.0° |
| C2 | C1 | H1 | 120.4° | 120.0° |
| C1 | C2 | H2 | 119.4° | 120.0° |
| C3 | C1 | H1 | 120.4° | 120.0° |
| C1 | C3 | H3 | 120.0° | 120.0° |
| C12 | C9 | C18 | 117.5° | 119.9° |
| C12 | C9 | H9 | 121.2° | 120.0° |
| C9 | C12 | C19 | 121.2° | 120.1° |
| C9 | C12 | H12 | 119.4° | 119.9° |
| C18 | C9 | H9 | 121.3° | 120.0° |
| C9 | C18 | N38 | 115.6° | 120.0° |
| C19 | C11 | H11 | 119.9° | 120.0° |
| C11 | C19 | C12 | 119.9° | 120.0° |
| C11 | C19 | N39 | 120.9° | 120.0° |
| C19 | C12 | H12 | 119.4° | 120.0° |
| C12 | C19 | N39 | 119.1° | 120.0° |
| C16 | C14 | H14 | 119.9° | 120.1° |
| C18 | N38 | C29 | 120.9° | 111.0° |
| C18 | N38 | C30 | 116.7° | 111.0° |
| C19 | N39 | HN39 | 117.7° | 120.1° |
| C23 | N37 | C25 | 106.2° | 105.8° |
| N36 | C25 | N37 | 114.4° | 110.3° |
| N36 | C25 | S43 | 135.8° | 143.9° |
| N37 | C25 | S43 | 109.8° | 105.7° |
| C25 | S43 | C27 | 88.6° | 94.3° |
| S43 | C27 | H27 | 122.6° | 127.2° |
| N38 | C29 | C31 | 106.2° | 109.3° |
| N38 | C29 | H29 | 110.5° | 109.5° |
| N38 | C29 | H29A | 110.6° | 109.6° |
| C29 | N38 | C30 | 121.2° | 110.7° |
| C31 | C29 | H29 | 110.6° | 109.5° |
| C31 | C29 | H29A | 110.5° | 109.5° |
| C29 | C31 | O42 | 111.8° | 109.2° |
| C29 | C31 | H31 | 108.7° | 109.5° |
| C29 | C31 | H31A | 108.7° | 109.5° |
| H29 | C29 | H29A | 108.4° | 109.5° |
| N38 | C30 | C32 | 101.8° | 109.2° |
| N38 | C30 | H30 | 112.1° | 109.5° |
| N38 | C30 | H30A | 112.1° | 109.6° |
| C32 | C30 | H30 | 112.1° | 109.5° |
| C32 | C30 | H30A | 112.1° | 109.4° |
| C30 | C32 | O42 | 109.8° | 109.2° |
| C30 | C32 | H32 | 109.4° | 109.6° |
| C30 | C32 | H32A | 109.4° | 109.5° |
| H30 | C30 | H30A | 106.7° | 109.5° |
| O42 | C31 | H31 | 108.7° | 109.5° |
| O42 | C31 | H31A | 108.7° | 109.5° |
| C31 | O42 | C32 | 113.0° | 113.7° |
| H31 | C31 | H31A | 110.2° | 109.5° |
| O42 | C32 | H32 | 109.4° | 109.5° |
| O42 | C32 | H32A | 109.4° | 109.4° |
| H32 | C32 | H32A | 109.5° | 109.5° |
| H33 | C33 | H33A | 110.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C4 | C5 | H4 | 180.0° | 179.7° |
| C10 | C4 | C5 | C16 | 1.7° | 0.2° |
| C10 | C4 | C5 | H5 | 178.3° | 179.7° |
| C4 | C10 | C20 | H10 | 180.0° | 179.9° |
| C4 | C10 | C20 | N40 | 177.7° | 180.0° |
| C4 | C10 | C20 | C14 | 0.7° | 0.1° |
| C4 | C5 | C16 | H5 | 180.0° | 180.0° |
| C5 | C4 | C10 | C20 | 1.7° | 0.1° |
| C5 | C4 | C10 | H10 | 178.3° | 180.0° |
| C4 | C5 | C16 | C22 | 173.0° | 180.0° |
| C4 | C5 | C16 | C14 | 0.6° | 0.5° |
| H4 | C4 | C5 | C16 | 178.3° | 179.9° |
| H4 | C4 | C5 | H5 | 1.7° | 0.0° |
| H4 | C4 | C10 | C20 | 178.4° | 179.6° |
| H4 | C4 | C10 | H10 | 1.6° | 0.3° |
| C5 | C16 | C14 | C20 | 3.0° | 0.5° |
| C5 | C16 | C22 | C14 | 172.4° | 179.5° |
| C5 | C16 | C22 | N36 | 121.2° | 145.0° |
| C5 | C16 | C22 | C23 | 59.8° | 34.6° |
| C5 | C16 | C14 | H14 | 177.0° | 179.8° |
| H5 | C5 | C16 | C22 | 7.0° | 0.0° |
| H5 | C5 | C16 | C14 | 179.4° | 179.5° |
| C2 | C6 | C17 | H6 | 180.0° | 179.7° |
| C2 | C6 | C17 | C7 | 0.1° | 0.3° |
| C2 | C6 | C17 | C33 | 179.5° | 179.7° |
| C6 | C2 | C1 | H2 | 180.0° | 180.0° |
| C6 | C2 | C1 | C3 | 0.6° | 0.5° |
| C6 | C2 | C1 | H1 | 179.4° | 179.7° |
| C6 | C17 | C7 | C33 | 179.5° | 180.0° |
| C6 | C17 | C7 | C3 | 0.5° | 0.0° |
| C6 | C17 | C7 | H7 | 179.5° | 180.0° |
| C6 | C17 | C33 | C28 | 8.0° | 90.0° |
| C17 | C6 | C2 | C1 | 0.5° | 0.0° |
| C17 | C6 | C2 | H2 | 179.5° | 180.0° |
| C6 | C17 | C33 | H33 | 112.0° | 150.0° |
| C6 | C17 | C33 | H33A | 128.0° | 30.0° |
| H6 | C6 | C17 | C7 | 180.0° | 180.0° |
| H6 | C6 | C17 | C33 | 0.5° | 0.0° |
| H6 | C6 | C2 | C1 | 179.5° | 179.7° |
| H6 | C6 | C2 | H2 | 0.5° | 0.3° |
| C17 | C7 | C3 | H7 | 180.0° | 180.0° |
| C7 | C17 | C33 | C28 | 172.5° | 90.0° |
| C17 | C7 | C3 | C1 | 0.4° | 0.6° |
| C17 | C7 | C3 | H3 | 179.6° | 179.4° |
| C7 | C17 | C33 | H33 | 67.5° | 30.0° |
| C7 | C17 | C33 | H33A | 52.5° | 150.0° |
| C3 | C7 | C17 | C33 | 179.0° | 180.0° |
| C7 | C3 | C1 | C2 | 0.2° | 0.8° |
| C7 | C3 | C1 | H3 | 180.0° | 180.0° |
| C7 | C3 | C1 | H1 | 179.9° | 180.0° |
| H7 | C7 | C17 | C33 | 1.0° | 0.0° |
| H7 | C7 | C3 | C1 | 179.6° | 179.5° |
| H7 | C7 | C3 | H3 | 0.4° | 0.5° |
| C11 | C8 | C18 | H8 | 180.0° | 179.7° |
| C11 | C8 | C18 | C9 | 4.2° | 0.3° |
| C8 | C11 | C19 | H11 | 180.0° | 179.9° |
| C8 | C11 | C19 | C12 | 2.2° | 0.1° |
| C11 | C8 | C18 | N38 | 178.1° | 179.7° |
| C8 | C11 | C19 | N39 | 178.2° | 180.0° |
| C8 | C18 | C9 | C12 | 3.0° | 0.5° |
| C8 | C18 | C9 | N38 | 177.9° | 179.9° |
| C8 | C18 | C9 | H9 | 177.0° | 179.9° |
| C18 | C8 | C11 | C19 | 1.4° | 0.1° |
| C18 | C8 | C11 | H11 | 178.6° | 180.0° |
| C8 | C18 | N38 | C29 | 6.7° | 180.0° |
| C8 | C18 | N38 | C30 | 174.4° | 56.4° |
| H8 | C8 | C18 | C9 | 175.8° | 179.9° |
| H8 | C8 | C11 | C19 | 178.5° | 179.8° |
| H8 | C8 | C11 | H11 | 1.4° | 0.3° |
| H8 | C8 | C18 | N38 | 1.9° | 0.0° |
| C10 | C20 | N40 | C14 | 177.1° | 179.9° |
| C10 | C20 | N40 | C28 | 10.4° | 144.3° |
| C10 | C20 | C14 | C16 | 3.1° | 0.2° |
| C10 | C20 | C14 | H14 | 176.9° | 179.9° |
| C10 | C20 | N40 | HN40 | 169.6° | 35.6° |
| H10 | C10 | C20 | N40 | 2.3° | 0.1° |
| H10 | C10 | C20 | C14 | 179.3° | 180.0° |
| C15 | C13 | C21 | H13 | 180.0° | 179.8° |
| C13 | C15 | N34 | H15 | 180.0° | 179.9° |
| C15 | C13 | C21 | C23 | 179.5° | 179.8° |
| C15 | C13 | C21 | N35 | 1.9° | 0.2° |
| C13 | C15 | N34 | C24 | 1.4° | 0.0° |
| C21 | C13 | C15 | N34 | 0.2° | 0.0° |
| C21 | C13 | C15 | H15 | 179.8° | 179.9° |
| C13 | C21 | C23 | N35 | 178.7° | 180.0° |
| C13 | C21 | C23 | C22 | 17.7° | 155.1° |
| C13 | C21 | N35 | C24 | 2.5° | 0.6° |
| C13 | C21 | C23 | N37 | 160.4° | 25.0° |
| H13 | C13 | C15 | N34 | 179.9° | 179.7° |
| H13 | C13 | C15 | H15 | 0.2° | 0.3° |
| H13 | C13 | C21 | C23 | 0.5° | 0.0° |
| H13 | C13 | C21 | N35 | 178.1° | 180.0° |
| C15 | N34 | C24 | N35 | 0.7° | 0.4° |
| C15 | N34 | C24 | N39 | 179.6° | 179.7° |
| H15 | C15 | N34 | C24 | 178.6° | 180.0° |
| C17 | C33 | C28 | O41 | 83.4° | 0.0° |
| C17 | C33 | C28 | H33 | 120.0° | 120.0° |
| C17 | C33 | C28 | H33A | 120.0° | 120.1° |
| C17 | C33 | C28 | N40 | 96.7° | 180.0° |
| C17 | C33 | H33 | H33A | 118.2° | 120.0° |
| C20 | N40 | C28 | O41 | 0.1° | 4.7° |
| C20 | N40 | C28 | C33 | 179.8° | 175.3° |
| C20 | N40 | C28 | HN40 | 180.0° | 179.9° |
| N40 | C20 | C14 | C16 | 179.8° | 179.7° |
| N40 | C20 | C14 | H14 | 0.2° | 0.0° |
| C20 | C14 | C16 | C22 | 175.5° | 180.0° |
| C14 | C20 | N40 | C28 | 172.5° | 35.6° |
| C20 | C14 | C16 | H14 | 180.0° | 179.8° |
| C14 | C20 | N40 | HN40 | 7.5° | 144.5° |
| C21 | C23 | C22 | C16 | 1.1° | 0.4° |
| C21 | C23 | C22 | N36 | 178.0° | 180.0° |
| C21 | C23 | C22 | N37 | 178.3° | 179.9° |
| C23 | C21 | N35 | C24 | 178.8° | 179.4° |
| C21 | C23 | N37 | C26 | 3.0° | 0.0° |
| C21 | C23 | N37 | C25 | 178.7° | 180.0° |
| N35 | C21 | C23 | C22 | 163.6° | 24.9° |
| C21 | N35 | C24 | N34 | 1.2° | 0.6° |
| C21 | N35 | C24 | N39 | 177.7° | 180.0° |
| N35 | C21 | C23 | N37 | 18.4° | 155.0° |
| C16 | C22 | N36 | C23 | 179.1° | 179.7° |
| C22 | C16 | C14 | H14 | 4.5° | 0.3° |
| C16 | C22 | C23 | N37 | 179.4° | 179.7° |
| C16 | C22 | N36 | C25 | 179.8° | 179.7° |
| N36 | C22 | C16 | C14 | 66.4° | 34.5° |
| N36 | C22 | C23 | N37 | 0.3° | 0.0° |
| C22 | N36 | C25 | N37 | 0.8° | 0.0° |
| C22 | N36 | C25 | S43 | 178.7° | 180.0° |
| C22 | C23 | N37 | C26 | 178.5° | 179.9° |
| C23 | C22 | C16 | C14 | 112.6° | 145.9° |
| C23 | C22 | N36 | C25 | 0.7° | 0.0° |
| C22 | C23 | N37 | C25 | 0.2° | 0.0° |
| N34 | C24 | N35 | N39 | 178.8° | 179.4° |
| N34 | C24 | N39 | C19 | 175.7° | 5.7° |
| N34 | C24 | N39 | HN39 | 4.3° | 174.2° |
| N35 | C24 | N39 | C19 | 3.2° | 174.9° |
| N35 | C24 | N39 | HN39 | 176.8° | 5.2° |
| C24 | N39 | C19 | C11 | 27.3° | 147.0° |
| C24 | N39 | C19 | C12 | 156.6° | 33.1° |
| C24 | N39 | C19 | HN39 | 180.0° | 179.9° |
| N37 | C26 | C27 | H26 | 180.0° | 179.9° |
| C26 | N37 | C23 | C25 | 178.3° | 180.0° |
| C26 | N37 | C25 | N36 | 179.4° | 180.0° |
| C26 | N37 | C25 | S43 | 2.2° | 0.0° |
| N37 | C26 | C27 | S43 | 0.3° | 0.1° |
| N37 | C26 | C27 | H27 | 179.7° | 180.0° |
| C27 | C26 | N37 | C23 | 179.5° | 180.0° |
| C27 | C26 | N37 | C25 | 1.3° | 0.1° |
| C26 | C27 | S43 | C25 | 1.2° | 0.0° |
| C26 | C27 | S43 | H27 | 180.0° | 179.9° |
| H26 | C26 | N37 | C23 | 0.5° | 0.1° |
| H26 | C26 | N37 | C25 | 178.7° | 180.0° |
| H26 | C26 | C27 | S43 | 179.7° | 180.0° |
| H26 | C26 | C27 | H27 | 0.3° | 0.1° |
| O41 | C28 | C33 | N40 | 179.9° | 179.9° |
| O41 | C28 | C33 | H33 | 36.6° | 120.1° |
| O41 | C28 | C33 | H33A | 156.6° | 120.0° |
| O41 | C28 | N40 | HN40 | 179.9° | 175.3° |
| C28 | C33 | H33 | H33A | 118.2° | 119.9° |
| C33 | C28 | N40 | HN40 | 0.2° | 4.6° |
| N40 | C28 | C33 | H33 | 143.3° | 60.0° |
| N40 | C28 | C33 | H33A | 23.3° | 59.9° |
| C2 | C1 | C3 | H1 | 180.0° | 179.2° |
| C2 | C1 | C3 | H3 | 179.8° | 179.2° |
| C3 | C1 | C2 | H2 | 179.4° | 179.4° |
| H1 | C1 | C2 | H2 | 0.6° | 0.2° |
| H1 | C1 | C3 | H3 | 0.1° | 0.0° |
| C12 | C9 | C18 | H9 | 180.0° | 179.5° |
| C9 | C12 | C19 | C11 | 3.3° | 0.3° |
| C9 | C12 | C19 | H12 | 180.0° | 180.0° |
| C12 | C9 | C18 | N38 | 179.1° | 179.5° |
| C9 | C12 | C19 | N39 | 179.5° | 179.8° |
| C18 | C9 | C12 | C19 | 0.8° | 0.5° |
| C18 | C9 | C12 | H12 | 179.2° | 179.5° |
| C9 | C18 | N38 | C29 | 175.4° | 0.1° |
| C9 | C18 | N38 | C30 | 7.7° | 123.7° |
| H9 | C9 | C12 | C19 | 179.2° | 180.0° |
| H9 | C9 | C12 | H12 | 0.8° | 0.0° |
| H9 | C9 | C18 | N38 | 0.9° | 0.0° |
| C11 | C19 | C12 | N39 | 176.1° | 179.9° |
| C11 | C19 | C12 | H12 | 176.7° | 179.7° |
| C11 | C19 | N39 | HN39 | 152.7° | 33.0° |
| H11 | C11 | C19 | C12 | 177.8° | 180.0° |
| H11 | C11 | C19 | N39 | 1.7° | 0.1° |
| C12 | C19 | N39 | HN39 | 23.4° | 146.9° |
| H12 | C12 | C19 | N39 | 0.5° | 0.2° |
| C18 | N38 | C29 | C30 | 167.1° | 123.7° |
| C18 | N38 | C29 | C31 | 171.1° | 177.6° |
| C18 | N38 | C29 | H29 | 68.9° | 57.7° |
| C18 | N38 | C29 | H29A | 51.1° | 62.4° |
| C18 | N38 | C30 | C32 | 130.0° | 177.6° |
| C18 | N38 | C30 | H30 | 110.0° | 62.4° |
| C18 | N38 | C30 | H30A | 10.0° | 57.7° |
| C23 | N37 | C25 | N36 | 0.7° | 0.0° |
| C23 | N37 | C25 | S43 | 179.1° | 180.0° |
| N36 | C25 | N37 | S43 | 178.4° | 180.0° |
| N36 | C25 | S43 | C27 | 179.7° | 180.0° |
| N37 | C25 | S43 | C27 | 1.8° | 0.0° |
| C25 | S43 | C27 | H27 | 178.7° | 180.0° |
| N38 | C29 | C31 | H29 | 120.0° | 119.9° |
| N38 | C29 | C31 | H29A | 120.0° | 120.0° |
| N38 | C29 | H29 | H29A | 121.4° | 120.2° |
| C29 | N38 | C30 | C32 | 37.7° | 58.7° |
| C29 | N38 | C30 | H30 | 82.3° | 61.3° |
| C29 | N38 | C30 | H30A | 157.7° | 178.6° |
| N38 | C29 | C31 | O42 | 57.6° | 56.9° |
| N38 | C29 | C31 | H31 | 177.6° | 176.8° |
| N38 | C29 | C31 | H31A | 62.4° | 63.0° |
| C31 | C29 | H29 | H29A | 121.3° | 120.0° |
| C31 | C29 | N38 | C30 | 21.7° | 58.7° |
| C29 | C31 | O42 | H31 | 120.0° | 120.0° |
| C29 | C31 | O42 | H31A | 120.0° | 119.9° |
| C29 | C31 | H31 | H31A | 119.1° | 120.1° |
| C29 | C31 | O42 | C32 | 27.0° | 58.7° |
| H29 | C29 | N38 | C30 | 98.2° | 178.6° |
| H29 | C29 | C31 | O42 | 62.3° | 176.8° |
| H29 | C29 | C31 | H31 | 57.6° | 63.3° |
| H29 | C29 | C31 | H31A | 177.7° | 56.9° |
| H29A | C29 | N38 | C30 | 141.7° | 61.3° |
| H29A | C29 | C31 | O42 | 177.7° | 63.1° |
| H29A | C29 | C31 | H31 | 62.4° | 56.8° |
| H29A | C29 | C31 | H31A | 57.7° | 176.9° |
| N38 | C30 | C32 | H30 | 120.0° | 120.0° |
| N38 | C30 | C32 | H30A | 120.0° | 120.0° |
| N38 | C30 | H30 | H30A | 123.1° | 120.2° |
| N38 | C30 | C32 | O42 | 70.6° | 56.9° |
| N38 | C30 | C32 | H32 | 169.4° | 63.1° |
| N38 | C30 | C32 | H32A | 49.4° | 176.8° |
| C32 | C30 | H30 | H30A | 123.1° | 120.0° |
| C30 | C32 | O42 | C31 | 38.0° | 58.7° |
| C30 | C32 | O42 | H32 | 120.0° | 120.0° |
| C30 | C32 | O42 | H32A | 120.0° | 119.9° |
| C30 | C32 | H32 | H32A | 119.9° | 120.2° |
| H30 | C30 | C32 | O42 | 49.4° | 63.1° |
| H30 | C30 | C32 | H32 | 70.6° | 177.0° |
| H30 | C30 | C32 | H32A | 169.4° | 56.8° |
| H30A | C30 | C32 | O42 | 169.4° | 176.9° |
| H30A | C30 | C32 | H32 | 49.4° | 56.9° |
| H30A | C30 | C32 | H32A | 70.6° | 63.3° |
| O42 | C31 | H31 | H31A | 119.1° | 120.1° |
| C31 | O42 | C32 | H32 | 158.0° | 61.3° |
| C31 | O42 | C32 | H32A | 82.0° | 178.6° |
| H31 | C31 | O42 | C32 | 147.0° | 178.6° |
| H31A | C31 | O42 | C32 | 93.0° | 61.2° |
| O42 | C32 | H32 | H32A | 119.9° | 120.0° |
