4LO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N38 | N39 | sing | 1.40Å | 1.32Å | Aromatic |
| N38 | C37 | sing | 1.34Å | 1.23Å | Aromatic |
| N39 | C40 | doub | 1.32Å | 1.32Å | Aromatic |
| C37 | C36 | doub | 1.38Å | 1.50Å | Aromatic |
| C40 | N41 | sing | 1.35Å | 1.33Å | Aromatic |
| C40 | C36 | sing | 1.47Å | 1.37Å | Aromatic |
| C35 | C33 | sing | 1.53Å | 1.54Å | |
| N41 | C20 | doub | 1.32Å | 1.32Å | Aromatic |
| C36 | C22 | sing | 1.46Å | 1.38Å | Aromatic |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C33 | S30 | sing | 1.81Å | 1.79Å | |
| C20 | N19 | sing | 1.38Å | 1.36Å | |
| C20 | N21 | sing | 1.33Å | 1.31Å | Aromatic |
| C22 | N21 | doub | 1.33Å | 1.34Å | Aromatic |
| C22 | N23 | sing | 1.38Å | 1.34Å | |
| N19 | C18 | sing | 1.40Å | 1.36Å | |
| O31 | S30 | doub | 1.42Å | 1.34Å | |
| N23 | C24 | sing | 1.40Å | 1.35Å | |
| S30 | O32 | doub | 1.42Å | 1.36Å | |
| S30 | C29 | sing | 1.76Å | 1.76Å | |
| C18 | C17 | doub | 1.39Å | 1.36Å | Aromatic |
| C18 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| O4 | C5 | sing | 1.36Å | 1.35Å | |
| O4 | C2 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.55Å | |
| C14 | C8 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C28 | C27 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.38Å | 1.35Å | Aromatic |
| C13 | N11 | sing | 1.47Å | 1.47Å | |
| C12 | N11 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| N11 | C10 | sing | 1.47Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | 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 | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| C28 | H22 | sing | 1.08Å | 1.08Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å | |
| C8 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.09Å | 1.10Å | |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H28 | sing | 1.09Å | 1.10Å | |
| N19 | H30 | sing | 0.97Å | 1.00Å | |
| N23 | H31 | sing | 0.97Å | 1.00Å | |
| C33 | H32 | sing | 1.09Å | 1.10Å | |
| C34 | H33 | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H36 | sing | 1.09Å | 1.10Å | |
| C35 | H37 | sing | 1.09Å | 1.10Å | |
| C35 | H38 | sing | 1.09Å | 1.10Å | |
| C37 | H39 | sing | 1.08Å | 1.08Å | |
| N38 | H40 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N39 | N38 | C37 | 112.4° | 109.9° |
| N38 | N39 | C40 | 109.4° | 109.1° |
| N39 | N38 | H40 | 123.8° | 125.0° |
| N38 | C37 | C36 | 107.5° | 107.8° |
| N38 | C37 | H39 | 126.2° | 126.1° |
| C37 | N38 | H40 | 123.8° | 125.1° |
| N39 | C40 | N41 | 131.2° | 135.7° |
| N39 | C40 | C36 | 108.8° | 106.5° |
| C37 | C36 | C40 | 101.9° | 106.6° |
| C37 | C36 | C22 | 136.6° | 136.0° |
| C36 | C37 | H39 | 126.3° | 126.1° |
| N41 | C40 | C36 | 120.0° | 117.8° |
| C40 | N41 | C20 | 118.9° | 120.9° |
| C40 | C36 | C22 | 121.6° | 117.4° |
| C35 | C33 | C34 | 115.6° | 109.5° |
| C35 | C33 | S30 | 110.0° | 109.5° |
| C35 | C33 | H32 | 110.6° | 109.5° |
| C33 | C35 | H36 | 109.5° | 109.5° |
| C33 | C35 | H37 | 109.5° | 109.4° |
| C33 | C35 | H38 | 109.5° | 109.4° |
| N41 | C20 | N19 | 121.2° | 117.9° |
| N41 | C20 | N21 | 120.1° | 124.3° |
| C36 | C22 | N21 | 113.3° | 117.6° |
| C36 | C22 | N23 | 120.6° | 121.2° |
| C34 | C33 | S30 | 101.7° | 109.5° |
| C34 | C33 | H32 | 110.8° | 109.5° |
| C33 | C34 | H33 | 109.5° | 109.5° |
| C33 | C34 | H34 | 109.5° | 109.5° |
| C33 | C34 | H35 | 109.5° | 109.4° |
| C33 | S30 | O31 | 108.1° | 110.6° |
| C33 | S30 | O32 | 106.7° | 110.5° |
| C33 | S30 | C29 | 111.1° | 104.5° |
| S30 | C33 | H32 | 107.6° | 109.4° |
| N19 | C20 | N21 | 118.7° | 117.8° |
| C20 | N19 | C18 | 126.9° | 120.0° |
| C20 | N19 | H30 | 116.6° | 120.0° |
| C20 | N21 | C22 | 126.2° | 122.1° |
| N21 | C22 | N23 | 126.2° | 121.2° |
| C22 | N23 | C24 | 129.1° | 120.0° |
| C22 | N23 | H31 | 115.4° | 120.0° |
| N19 | C18 | C17 | 123.1° | 120.1° |
| N19 | C18 | C5 | 119.0° | 120.1° |
| C18 | N19 | H30 | 116.6° | 120.0° |
| O31 | S30 | O32 | 114.2° | 121.1° |
| O31 | S30 | C29 | 108.3° | 104.3° |
| N23 | C24 | C29 | 122.0° | 120.1° |
| N23 | C24 | C25 | 121.1° | 120.0° |
| C24 | N23 | H31 | 115.5° | 120.0° |
| O32 | S30 | C29 | 108.4° | 104.3° |
| S30 | C29 | C24 | 122.0° | 120.0° |
| S30 | C29 | C28 | 116.6° | 120.0° |
| C17 | C18 | C5 | 117.8° | 119.9° |
| C18 | C17 | C15 | 123.7° | 119.9° |
| C18 | C17 | H18 | 118.2° | 120.0° |
| C18 | C5 | O4 | 115.4° | 120.1° |
| C18 | C5 | C6 | 119.8° | 119.8° |
| C17 | C15 | C16 | 119.6° | 119.9° |
| C17 | C15 | C7 | 117.7° | 120.2° |
| C15 | C17 | H18 | 118.1° | 120.0° |
| C3 | C2 | O4 | 105.5° | 109.5° |
| C3 | C2 | C1 | 113.7° | 109.5° |
| C3 | C2 | H4 | 108.8° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C5 | O4 | C2 | 123.4° | 117.0° |
| O4 | C5 | C6 | 124.7° | 120.1° |
| O4 | C2 | C1 | 109.7° | 109.5° |
| O4 | C2 | H4 | 110.3° | 109.5° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C5 | C6 | H23 | 119.5° | 120.0° |
| C29 | C24 | C25 | 116.9° | 119.9° |
| C24 | C29 | C28 | 121.4° | 119.9° |
| C24 | C25 | C26 | 121.6° | 119.9° |
| C24 | C25 | H19 | 119.2° | 120.1° |
| C16 | C15 | C7 | 122.7° | 119.9° |
| C15 | C16 | H15 | 109.5° | 109.4° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H17 | 109.5° | 109.4° |
| C15 | C7 | C6 | 120.0° | 120.2° |
| C15 | C7 | C8 | 120.4° | 119.9° |
| C29 | C28 | C27 | 119.2° | 120.1° |
| C29 | C28 | H22 | 120.4° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C1 | C2 | H4 | 108.7° | 109.5° |
| C6 | C7 | C8 | 119.7° | 119.9° |
| C7 | C6 | H23 | 119.5° | 120.0° |
| C25 | C26 | C27 | 120.1° | 120.1° |
| C26 | C25 | H19 | 119.2° | 120.0° |
| C25 | C26 | H20 | 120.0° | 120.0° |
| C7 | C8 | C14 | 112.1° | 109.5° |
| C7 | C8 | C9 | 109.4° | 109.5° |
| C7 | C8 | H24 | 108.4° | 109.5° |
| C8 | C14 | C13 | 112.7° | 109.2° |
| C14 | C8 | C9 | 109.5° | 109.2° |
| C8 | C14 | H13 | 108.6° | 109.5° |
| C8 | C14 | H14 | 108.6° | 109.5° |
| C14 | C8 | H24 | 108.7° | 109.6° |
| C14 | C13 | N11 | 108.3° | 109.5° |
| C14 | C13 | H11 | 109.8° | 109.4° |
| C14 | C13 | H12 | 109.8° | 109.5° |
| C13 | C14 | H13 | 108.7° | 109.5° |
| C13 | C14 | H14 | 108.7° | 109.5° |
| C28 | C27 | C26 | 120.8° | 120.1° |
| C28 | C27 | H21 | 119.6° | 120.0° |
| C27 | C28 | H22 | 120.4° | 119.9° |
| C8 | C9 | C10 | 107.2° | 109.2° |
| C9 | C8 | H24 | 108.7° | 109.6° |
| C8 | C9 | H25 | 110.0° | 109.5° |
| C8 | C9 | H26 | 110.1° | 109.5° |
| C27 | C26 | H20 | 119.9° | 119.9° |
| C26 | C27 | H21 | 119.6° | 119.9° |
| C13 | N11 | C12 | 117.8° | 111.0° |
| C13 | N11 | C10 | 113.4° | 111.2° |
| N11 | C13 | H11 | 109.7° | 109.4° |
| N11 | C13 | H12 | 109.8° | 109.5° |
| C12 | N11 | C10 | 113.6° | 111.0° |
| N11 | C12 | H8 | 109.5° | 109.4° |
| N11 | C12 | H9 | 109.5° | 109.5° |
| N11 | C12 | H10 | 109.5° | 109.5° |
| C9 | C10 | N11 | 109.3° | 109.6° |
| C10 | C9 | H25 | 110.0° | 109.5° |
| C10 | C9 | H26 | 110.0° | 109.5° |
| C9 | C10 | H27 | 109.5° | 109.5° |
| C9 | C10 | H28 | 109.5° | 109.5° |
| N11 | C10 | H27 | 109.5° | 109.5° |
| N11 | C10 | H28 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H7 | 109.4° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.4° |
| H8 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.4° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.4° | 109.6° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H15 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H25 | C9 | H26 | 109.4° | 109.6° |
| H27 | C10 | H28 | 109.5° | 109.4° |
| H33 | C34 | H34 | 109.5° | 109.5° |
| H33 | C34 | H35 | 109.4° | 109.4° |
| H34 | C34 | H35 | 109.5° | 109.4° |
| H36 | C35 | H37 | 109.5° | 109.5° |
| H36 | C35 | H38 | 109.5° | 109.5° |
| H37 | C35 | H38 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N39 | N38 | C37 | H40 | 180.0° | 179.8° |
| N39 | N38 | C37 | C36 | 0.1° | 0.0° |
| N38 | N39 | C40 | N41 | 178.7° | 179.8° |
| N38 | N39 | C40 | C36 | 0.7° | 0.3° |
| N39 | N38 | C37 | H39 | 179.9° | 180.0° |
| C37 | N38 | N39 | C40 | 0.4° | 0.2° |
| N38 | C37 | C36 | H39 | 180.0° | 180.0° |
| N38 | C37 | C36 | C40 | 0.5° | 0.2° |
| N38 | C37 | C36 | C22 | 179.5° | 180.0° |
| N39 | C40 | C36 | C37 | 0.7° | 0.4° |
| N39 | C40 | N41 | C36 | 179.4° | 179.4° |
| N39 | C40 | N41 | C20 | 179.0° | 179.4° |
| N39 | C40 | C36 | C22 | 179.3° | 179.8° |
| C40 | N39 | N38 | H40 | 179.6° | 180.0° |
| C37 | C36 | C40 | N41 | 178.8° | 180.0° |
| C37 | C36 | C40 | C22 | 180.0° | 179.8° |
| C37 | C36 | C22 | N21 | 179.4° | 180.0° |
| C37 | C36 | C22 | N23 | 0.5° | 0.0° |
| C36 | C37 | N38 | H40 | 179.9° | 179.8° |
| N41 | C40 | C36 | C22 | 1.2° | 0.2° |
| C40 | N41 | C20 | N19 | 177.9° | 180.0° |
| C40 | N41 | C20 | N21 | 2.7° | 0.3° |
| C36 | C40 | N41 | C20 | 0.4° | 0.0° |
| C40 | C36 | C22 | N21 | 0.5° | 0.3° |
| C40 | C36 | C22 | N23 | 179.5° | 179.7° |
| C40 | C36 | C37 | H39 | 179.5° | 179.8° |
| C35 | C33 | C34 | S30 | 119.1° | 120.0° |
| C35 | C33 | C34 | H32 | 126.8° | 120.0° |
| C35 | C33 | S30 | H32 | 120.5° | 120.0° |
| C35 | C33 | S30 | O31 | 57.4° | 166.6° |
| C35 | C33 | S30 | O32 | 179.3° | 56.6° |
| C35 | C33 | S30 | C29 | 61.3° | 55.0° |
| C35 | C33 | C34 | H33 | 180.0° | 60.0° |
| C35 | C33 | C34 | H34 | 60.0° | 60.0° |
| C35 | C33 | C34 | H35 | 60.0° | 180.0° |
| C33 | C35 | H36 | H37 | 120.0° | 119.9° |
| C33 | C35 | H36 | H38 | 120.0° | 120.0° |
| C33 | C35 | H37 | H38 | 120.0° | 119.9° |
| N41 | C20 | N19 | N21 | 179.5° | 179.7° |
| N41 | C20 | N21 | C22 | 3.6° | 0.3° |
| N41 | C20 | N19 | C18 | 169.5° | 1.7° |
| N41 | C20 | N19 | H30 | 10.5° | 178.3° |
| C36 | C22 | N21 | C20 | 1.9° | 0.0° |
| C36 | C22 | N21 | N23 | 178.9° | 180.0° |
| C36 | C22 | N23 | C24 | 177.5° | 173.8° |
| C36 | C22 | N23 | H31 | 2.4° | 6.2° |
| C22 | C36 | C37 | H39 | 0.5° | 0.0° |
| C34 | C33 | S30 | H32 | 116.5° | 120.0° |
| C34 | C33 | S30 | O31 | 179.6° | 73.4° |
| C34 | C33 | S30 | O32 | 56.3° | 63.4° |
| C34 | C33 | S30 | C29 | 61.7° | 175.0° |
| C33 | C34 | H33 | H34 | 120.0° | 120.1° |
| C33 | C34 | H33 | H35 | 120.0° | 120.0° |
| C33 | C34 | H34 | H35 | 120.0° | 120.0° |
| C34 | C33 | C35 | H36 | 180.0° | 180.0° |
| C34 | C33 | C35 | H37 | 60.0° | 60.0° |
| C34 | C33 | C35 | H38 | 60.0° | 60.0° |
| C33 | S30 | O31 | O32 | 118.6° | 131.5° |
| C33 | S30 | O31 | C29 | 120.4° | 111.7° |
| C33 | S30 | O32 | C29 | 119.7° | 111.7° |
| C33 | S30 | C29 | C24 | 92.5° | 65.0° |
| C33 | S30 | C29 | C28 | 89.3° | 115.1° |
| S30 | C33 | C34 | H33 | 61.0° | 60.0° |
| S30 | C33 | C34 | H34 | 59.1° | 180.0° |
| S30 | C33 | C34 | H35 | 179.1° | 60.0° |
| S30 | C33 | C35 | H36 | 65.6° | 60.0° |
| S30 | C33 | C35 | H37 | 174.4° | 180.0° |
| S30 | C33 | C35 | H38 | 54.4° | 60.0° |
| N19 | C20 | N21 | C22 | 177.0° | 180.0° |
| C20 | N19 | C18 | H30 | 180.0° | 180.0° |
| C20 | N19 | C18 | C17 | 25.2° | 35.8° |
| C20 | N19 | C18 | C5 | 154.6° | 144.3° |
| C20 | N21 | C22 | N23 | 177.0° | 180.0° |
| N21 | C20 | N19 | C18 | 11.1° | 178.0° |
| N21 | C20 | N19 | H30 | 168.9° | 2.0° |
| N21 | C22 | N23 | C24 | 3.6° | 6.2° |
| N21 | C22 | N23 | H31 | 176.4° | 173.8° |
| C22 | N23 | C24 | H31 | 180.0° | 180.0° |
| C22 | N23 | C24 | C29 | 161.9° | 150.2° |
| C22 | N23 | C24 | C25 | 18.9° | 29.6° |
| N19 | C18 | C17 | C5 | 179.8° | 180.0° |
| N19 | C18 | C17 | C15 | 179.4° | 179.9° |
| N19 | C18 | C5 | O4 | 0.8° | 0.0° |
| N19 | C18 | C5 | C6 | 179.5° | 180.0° |
| N19 | C18 | C17 | H18 | 0.6° | 0.0° |
| O31 | S30 | O32 | C29 | 120.9° | 116.7° |
| O31 | S30 | C29 | C24 | 26.1° | 51.1° |
| O31 | S30 | C29 | C28 | 152.1° | 128.8° |
| O31 | S30 | C33 | H32 | 63.1° | 46.6° |
| N23 | C24 | C29 | S30 | 0.3° | 0.3° |
| N23 | C24 | C29 | C25 | 179.2° | 179.8° |
| N23 | C24 | C29 | C28 | 177.7° | 179.8° |
| N23 | C24 | C25 | C26 | 177.3° | 179.7° |
| N23 | C24 | C25 | H19 | 2.7° | 0.3° |
| O32 | S30 | C29 | C24 | 150.6° | 178.9° |
| O32 | S30 | C29 | C28 | 27.6° | 1.0° |
| O32 | S30 | C33 | H32 | 60.2° | 176.6° |
| S30 | C29 | C24 | C28 | 178.1° | 179.9° |
| S30 | C29 | C24 | C25 | 179.5° | 179.9° |
| S30 | C29 | C28 | C27 | 178.2° | 180.0° |
| S30 | C29 | C28 | H22 | 1.8° | 0.0° |
| C29 | S30 | C33 | H32 | 178.2° | 65.0° |
| C18 | C17 | C15 | H18 | 180.0° | 179.9° |
| C17 | C18 | C5 | O4 | 179.0° | 180.0° |
| C17 | C18 | C5 | C6 | 0.6° | 0.0° |
| C18 | C17 | C15 | C16 | 179.8° | 180.0° |
| C18 | C17 | C15 | C7 | 1.2° | 0.3° |
| C17 | C18 | N19 | H30 | 154.8° | 144.3° |
| C5 | C18 | C17 | C15 | 0.8° | 0.1° |
| C18 | C5 | O4 | C6 | 179.6° | 180.0° |
| C18 | C5 | O4 | C2 | 174.3° | 178.4° |
| C18 | C5 | C6 | C7 | 1.0° | 0.2° |
| C5 | C18 | C17 | H18 | 179.2° | 180.0° |
| C18 | C5 | C6 | H23 | 179.0° | 180.0° |
| C5 | C18 | N19 | H30 | 25.4° | 35.7° |
| C17 | C15 | C16 | C7 | 178.9° | 179.6° |
| C17 | C15 | C7 | C6 | 1.5° | 0.6° |
| C17 | C15 | C7 | C8 | 179.9° | 179.7° |
| C17 | C15 | C16 | H15 | 89.5° | 92.1° |
| C17 | C15 | C16 | H16 | 150.5° | 27.9° |
| C17 | C15 | C16 | H17 | 30.5° | 147.9° |
| C3 | C2 | O4 | C5 | 73.6° | 159.5° |
| C3 | C2 | O4 | C1 | 122.9° | 120.0° |
| C3 | C2 | O4 | H4 | 117.3° | 120.0° |
| C3 | C2 | C1 | H4 | 121.4° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C5 | O4 | C2 | C1 | 163.6° | 80.5° |
| O4 | C5 | C6 | C7 | 178.6° | 179.8° |
| C5 | O4 | C2 | H4 | 43.8° | 39.5° |
| O4 | C5 | C6 | H23 | 1.4° | 0.0° |
| C2 | O4 | C5 | C6 | 6.1° | 1.6° |
| O4 | C2 | C1 | H4 | 120.8° | 120.0° |
| O4 | C2 | C1 | H1 | 62.2° | 180.0° |
| O4 | C2 | C1 | H2 | 57.8° | 60.0° |
| O4 | C2 | C1 | H3 | 177.8° | 60.0° |
| O4 | C2 | C3 | H5 | 180.0° | 60.0° |
| O4 | C2 | C3 | H6 | 60.0° | 60.0° |
| O4 | C2 | C3 | H7 | 60.0° | 179.9° |
| C5 | C6 | C7 | C15 | 1.5° | 0.5° |
| C5 | C6 | C7 | H23 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 179.9° | 179.7° |
| C29 | C24 | C25 | C26 | 1.9° | 0.0° |
| C24 | C29 | C28 | C27 | 0.0° | 0.1° |
| C29 | C24 | C25 | H19 | 178.1° | 180.0° |
| C24 | C29 | C28 | H22 | 180.0° | 180.0° |
| C29 | C24 | N23 | H31 | 18.1° | 29.8° |
| C25 | C24 | C29 | C28 | 1.5° | 0.0° |
| C24 | C25 | C26 | H19 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.8° | 0.1° |
| C24 | C25 | C26 | H20 | 179.2° | 180.0° |
| C25 | C24 | N23 | H31 | 161.1° | 150.4° |
| C16 | C15 | C7 | C6 | 179.6° | 179.8° |
| C16 | C15 | C7 | C8 | 1.0° | 0.1° |
| C15 | C16 | H15 | H16 | 120.0° | 120.0° |
| C15 | C16 | H15 | H17 | 120.0° | 119.9° |
| C15 | C16 | H16 | H17 | 120.0° | 120.0° |
| C16 | C15 | C17 | H18 | 0.2° | 0.1° |
| C15 | C7 | C6 | C8 | 178.6° | 179.7° |
| C15 | C7 | C8 | C14 | 89.4° | 117.5° |
| C15 | C7 | C8 | C9 | 148.9° | 122.8° |
| C7 | C15 | C16 | H15 | 89.4° | 87.5° |
| C7 | C15 | C16 | H16 | 30.6° | 152.5° |
| C7 | C15 | C16 | H17 | 150.6° | 32.4° |
| C7 | C15 | C17 | H18 | 178.8° | 179.7° |
| C15 | C7 | C6 | H23 | 178.5° | 179.7° |
| C15 | C7 | C8 | H24 | 30.6° | 2.6° |
| C29 | C28 | C27 | H22 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 1.1° | 0.1° |
| C29 | C28 | C27 | H21 | 178.9° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | C3 | H5 | 59.8° | 60.0° |
| C1 | C2 | C3 | H6 | 60.3° | 180.0° |
| C1 | C2 | C3 | H7 | 179.8° | 59.9° |
| C6 | C7 | C8 | C14 | 89.2° | 62.7° |
| C6 | C7 | C8 | C9 | 32.4° | 57.0° |
| C6 | C7 | C8 | H24 | 150.8° | 177.1° |
| C25 | C26 | C27 | C28 | 0.7° | 0.0° |
| C25 | C26 | C27 | H20 | 180.0° | 179.9° |
| C25 | C26 | C27 | H21 | 179.3° | 179.9° |
| C7 | C8 | C14 | C9 | 121.6° | 119.9° |
| C7 | C8 | C14 | H24 | 119.8° | 120.1° |
| C7 | C8 | C14 | C13 | 176.5° | 177.6° |
| C7 | C8 | C9 | H24 | 118.2° | 120.1° |
| C7 | C8 | C9 | C10 | 179.2° | 177.6° |
| C7 | C8 | C14 | H13 | 55.9° | 62.5° |
| C7 | C8 | C14 | H14 | 63.0° | 57.7° |
| C8 | C7 | C6 | H23 | 0.1° | 0.0° |
| C7 | C8 | C9 | H25 | 59.5° | 62.5° |
| C7 | C8 | C9 | H26 | 61.2° | 57.6° |
| C8 | C14 | C13 | H13 | 120.5° | 120.0° |
| C8 | C14 | C13 | H14 | 120.5° | 119.9° |
| C14 | C8 | C9 | H24 | 118.6° | 120.0° |
| C8 | C14 | C13 | N11 | 52.5° | 59.2° |
| C14 | C8 | C9 | C10 | 57.6° | 57.7° |
| C8 | C14 | C13 | H11 | 172.3° | 179.1° |
| C8 | C14 | C13 | H12 | 67.4° | 60.9° |
| C8 | C14 | H13 | H14 | 118.5° | 120.1° |
| C14 | C8 | C9 | H25 | 177.3° | 177.6° |
| C14 | C8 | C9 | H26 | 62.0° | 62.3° |
| C13 | C14 | C8 | C9 | 54.9° | 57.7° |
| C14 | C13 | N11 | H11 | 119.8° | 120.0° |
| C14 | C13 | N11 | H12 | 119.8° | 120.0° |
| C14 | C13 | N11 | C12 | 78.3° | 62.3° |
| C14 | C13 | N11 | C10 | 57.9° | 61.7° |
| C14 | C13 | H11 | H12 | 120.5° | 120.0° |
| C13 | C14 | H13 | H14 | 118.6° | 120.1° |
| C13 | C14 | C8 | H24 | 63.7° | 62.4° |
| C28 | C27 | C26 | H21 | 180.0° | 179.9° |
| C28 | C27 | C26 | H20 | 179.3° | 180.0° |
| C8 | C9 | C10 | H25 | 119.7° | 119.9° |
| C8 | C9 | C10 | H26 | 119.7° | 119.9° |
| C8 | C9 | C10 | N11 | 62.5° | 59.2° |
| C9 | C8 | C14 | H13 | 65.6° | 177.6° |
| C9 | C8 | C14 | H14 | 175.4° | 62.2° |
| C8 | C9 | H25 | H26 | 121.1° | 120.1° |
| C8 | C9 | C10 | H27 | 57.5° | 60.9° |
| C8 | C9 | C10 | H28 | 177.6° | 179.2° |
| C27 | C26 | C25 | H19 | 179.2° | 180.0° |
| C26 | C27 | C28 | H22 | 178.9° | 180.0° |
| C13 | N11 | C12 | C10 | 136.1° | 124.1° |
| C13 | N11 | C10 | C9 | 64.6° | 61.8° |
| C13 | N11 | C12 | H8 | 180.0° | 60.1° |
| C13 | N11 | C12 | H9 | 60.0° | 180.0° |
| C13 | N11 | C12 | H10 | 60.0° | 60.0° |
| N11 | C13 | H11 | H12 | 120.5° | 120.0° |
| N11 | C13 | C14 | H13 | 68.0° | 179.1° |
| N11 | C13 | C14 | H14 | 172.9° | 60.7° |
| C13 | N11 | C10 | H27 | 55.4° | 58.3° |
| C13 | N11 | C10 | H28 | 175.4° | 178.2° |
| C12 | N11 | C10 | C9 | 73.5° | 62.3° |
| N11 | C12 | H8 | H9 | 120.0° | 119.9° |
| N11 | C12 | H8 | H10 | 120.0° | 120.0° |
| N11 | C12 | H9 | H10 | 120.0° | 120.0° |
| C12 | N11 | C13 | H11 | 41.5° | 57.7° |
| C12 | N11 | C13 | H12 | 161.9° | 177.7° |
| C12 | N11 | C10 | H27 | 166.5° | 177.6° |
| C12 | N11 | C10 | H28 | 46.5° | 57.7° |
| C9 | C10 | N11 | H27 | 120.0° | 120.1° |
| C9 | C10 | N11 | H28 | 120.0° | 120.0° |
| C10 | C9 | C8 | H24 | 61.0° | 62.3° |
| C10 | C9 | H25 | H26 | 121.0° | 120.1° |
| C9 | C10 | H27 | H28 | 120.1° | 119.9° |
| C10 | N11 | C12 | H8 | 43.9° | 175.8° |
| C10 | N11 | C12 | H9 | 76.1° | 55.8° |
| C10 | N11 | C12 | H10 | 163.9° | 64.2° |
| C10 | N11 | C13 | H11 | 177.8° | 178.3° |
| C10 | N11 | C13 | H12 | 61.9° | 58.3° |
| N11 | C10 | C9 | H25 | 177.9° | 179.1° |
| N11 | C10 | C9 | H26 | 57.2° | 60.8° |
| N11 | C10 | H27 | H28 | 120.1° | 119.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 58.6° | 60.0° |
| H2 | C1 | C2 | H4 | 178.6° | 60.0° |
| H3 | C1 | C2 | H4 | 61.4° | 180.0° |
| H4 | C2 | C3 | H5 | 61.6° | 180.0° |
| H4 | C2 | C3 | H6 | 178.4° | 60.0° |
| H4 | C2 | C3 | H7 | 58.4° | 60.0° |
| H5 | C3 | H6 | H7 | 120.0° | 119.9° |
| H8 | C12 | H9 | H10 | 120.0° | 120.1° |
| H11 | C13 | C14 | H13 | 51.8° | 60.9° |
| H11 | C13 | C14 | H14 | 67.2° | 59.3° |
| H12 | C13 | C14 | H13 | 172.1° | 59.1° |
| H12 | C13 | C14 | H14 | 53.1° | 179.3° |
| H13 | C14 | C8 | H24 | 175.8° | 57.6° |
| H14 | C14 | C8 | H24 | 56.8° | 177.7° |
| H15 | C16 | H16 | H17 | 120.0° | 120.0° |
| H19 | C25 | C26 | H20 | 0.8° | 0.0° |
| H20 | C26 | C27 | H21 | 0.7° | 0.0° |
| H21 | C27 | C28 | H22 | 1.2° | 0.0° |
| H24 | C8 | C9 | H25 | 58.7° | 57.6° |
| H24 | C8 | C9 | H26 | 179.4° | 177.7° |
| H25 | C9 | C10 | H27 | 62.1° | 59.0° |
| H25 | C9 | C10 | H28 | 57.9° | 60.9° |
| H26 | C9 | C10 | H27 | 177.2° | 179.2° |
| H26 | C9 | C10 | H28 | 62.8° | 59.3° |
| H32 | C33 | C34 | H33 | 53.2° | 179.9° |
| H32 | C33 | C34 | H34 | 173.3° | 60.0° |
| H32 | C33 | C34 | H35 | 66.8° | 60.0° |
| H32 | C33 | C35 | H36 | 53.1° | 59.9° |
| H32 | C33 | C35 | H37 | 66.9° | 60.1° |
| H32 | C33 | C35 | H38 | 173.1° | 180.0° |
| H33 | C34 | H34 | H35 | 120.0° | 120.0° |
| H36 | C35 | H37 | H38 | 120.0° | 120.1° |
| H39 | C37 | N38 | H40 | 0.1° | 0.2° |
