070
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.51Å | 1.52Å | |
| O5 | C24 | sing | 1.43Å | 1.45Å | |
| O5 | C23 | sing | 1.43Å | 1.46Å | |
| C25 | C24 | sing | 1.53Å | 1.42Å | |
| C24 | C23 | sing | 1.53Å | 1.50Å | |
| C23 | C22 | sing | 1.53Å | 1.50Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C14 | sing | 1.53Å | 1.55Å | |
| C22 | O4 | sing | 1.43Å | 1.46Å | |
| C14 | N2 | sing | 1.47Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.56Å | |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C16 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C27 | H1 | sing | 1.08Å | 1.08Å | |
| C28 | H2 | sing | 1.08Å | 1.08Å | |
| C29 | H3 | sing | 1.08Å | 1.08Å | |
| C30 | H4 | sing | 1.08Å | 1.08Å | |
| C31 | H5 | sing | 1.08Å | 1.08Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 1.01Å | 1.00Å | |
| N2 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C30 | C29 | C28 | 120.4° | 120.0° |
| C29 | C30 | C31 | 122.4° | 120.0° |
| C30 | C29 | H3 | 119.8° | 120.0° |
| C29 | C30 | H4 | 118.8° | 119.9° |
| C29 | C28 | C27 | 118.2° | 120.0° |
| C29 | C28 | H2 | 120.9° | 120.0° |
| C28 | C29 | H3 | 119.8° | 120.0° |
| C30 | C31 | C26 | 116.7° | 120.0° |
| C31 | C30 | H4 | 118.8° | 120.1° |
| C30 | C31 | H5 | 121.7° | 119.9° |
| C28 | C27 | C26 | 120.5° | 120.0° |
| C28 | C27 | H1 | 119.8° | 120.0° |
| C27 | C28 | H2 | 120.9° | 120.0° |
| C31 | C26 | C27 | 121.7° | 120.0° |
| C31 | C26 | C25 | 118.5° | 120.0° |
| C26 | C31 | H5 | 121.6° | 120.0° |
| C27 | C26 | C25 | 119.8° | 120.0° |
| C26 | C27 | H1 | 119.7° | 119.9° |
| C26 | C25 | C24 | 106.3° | 109.5° |
| C26 | C25 | H6 | 110.5° | 109.5° |
| C26 | C25 | H7 | 110.5° | 109.5° |
| C24 | O5 | C23 | 61.9° | 64.7° |
| O5 | C24 | C25 | 112.2° | 117.8° |
| O5 | C24 | C23 | 59.6° | 57.6° |
| O5 | C24 | H8 | 135.7° | 117.8° |
| O5 | C23 | C24 | 58.6° | 57.7° |
| O5 | C23 | C22 | 112.7° | 117.7° |
| O5 | C23 | H9 | 137.6° | 117.8° |
| C25 | C24 | C23 | 112.8° | 117.8° |
| C24 | C25 | H6 | 110.5° | 109.4° |
| C24 | C25 | H7 | 110.5° | 109.5° |
| C25 | C24 | H8 | 98.6° | 115.7° |
| C24 | C23 | C22 | 117.0° | 117.8° |
| C23 | C24 | H8 | 135.3° | 117.8° |
| C24 | C23 | H9 | 134.0° | 117.8° |
| C23 | C22 | C14 | 108.6° | 109.4° |
| C23 | C22 | O4 | 107.7° | 109.5° |
| C22 | C23 | H9 | 96.0° | 115.7° |
| C23 | C22 | H10 | 110.6° | 109.5° |
| C17 | C18 | C19 | 119.3° | 120.0° |
| C18 | C17 | C16 | 120.4° | 120.0° |
| C18 | C17 | H15 | 119.8° | 120.0° |
| C17 | C18 | H16 | 120.4° | 120.0° |
| C18 | C19 | C20 | 120.4° | 120.0° |
| C19 | C18 | H16 | 120.4° | 120.0° |
| C18 | C19 | H17 | 119.8° | 120.0° |
| C17 | C16 | C15 | 123.9° | 120.0° |
| C17 | C16 | C21 | 120.9° | 120.0° |
| C16 | C17 | H15 | 119.8° | 120.0° |
| C14 | C22 | O4 | 107.7° | 109.5° |
| C22 | C14 | N2 | 114.3° | 109.5° |
| C22 | C14 | C15 | 112.0° | 109.5° |
| C14 | C22 | H10 | 110.6° | 109.5° |
| C22 | C14 | H12 | 103.3° | 109.5° |
| O4 | C22 | H10 | 111.5° | 109.5° |
| C22 | O4 | H11 | 109.5° | 114.0° |
| N2 | C14 | C15 | 106.0° | 109.5° |
| N2 | C14 | H12 | 109.5° | 109.5° |
| C14 | N2 | H20 | 109.5° | 111.0° |
| C14 | N2 | H21 | 109.4° | 110.9° |
| C14 | C15 | C16 | 108.6° | 109.5° |
| C15 | C14 | H12 | 112.0° | 109.4° |
| C14 | C15 | H13 | 109.8° | 109.4° |
| C14 | C15 | H14 | 109.8° | 109.5° |
| C19 | C20 | C21 | 120.4° | 120.0° |
| C20 | C19 | H17 | 119.8° | 119.9° |
| C19 | C20 | H18 | 119.8° | 120.0° |
| C15 | C16 | C21 | 115.2° | 120.0° |
| C16 | C15 | H13 | 109.8° | 109.5° |
| C16 | C15 | H14 | 109.7° | 109.5° |
| C16 | C21 | C20 | 118.6° | 120.1° |
| C16 | C21 | H19 | 120.7° | 120.0° |
| C21 | C20 | H18 | 119.8° | 120.0° |
| C20 | C21 | H19 | 120.7° | 120.0° |
| H6 | C25 | H7 | 108.4° | 109.4° |
| H13 | C15 | H14 | 109.2° | 109.5° |
| H20 | N2 | H21 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C30 | C29 | C28 | H3 | 180.0° | 180.0° |
| C29 | C30 | C31 | H4 | 180.0° | 180.0° |
| C30 | C29 | C28 | C27 | 0.9° | 0.0° |
| C29 | C30 | C31 | C26 | 3.1° | 0.1° |
| C30 | C29 | C28 | H2 | 179.1° | 180.0° |
| C29 | C30 | C31 | H5 | 176.9° | 180.0° |
| C28 | C29 | C30 | C31 | 2.5° | 0.0° |
| C29 | C28 | C27 | H2 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.0° | 0.0° |
| C29 | C28 | C27 | H1 | 180.0° | 179.8° |
| C28 | C29 | C30 | H4 | 177.5° | 180.0° |
| C30 | C31 | C26 | H5 | 180.0° | 179.9° |
| C30 | C31 | C26 | C27 | 2.1° | 0.1° |
| C30 | C31 | C26 | C25 | 179.3° | 179.8° |
| C31 | C30 | C29 | H3 | 177.5° | 180.0° |
| C28 | C27 | C26 | C31 | 0.7° | 0.0° |
| C28 | C27 | C26 | H1 | 180.0° | 179.7° |
| C28 | C27 | C26 | C25 | 179.2° | 179.7° |
| C27 | C28 | C29 | H3 | 179.1° | 179.9° |
| C31 | C26 | C27 | C25 | 178.5° | 179.7° |
| C31 | C26 | C25 | C24 | 85.0° | 90.3° |
| C31 | C26 | C27 | H1 | 179.3° | 179.7° |
| C26 | C31 | C30 | H4 | 176.9° | 179.9° |
| C31 | C26 | C25 | H6 | 35.0° | 29.7° |
| C31 | C26 | C25 | H7 | 155.0° | 149.7° |
| C27 | C26 | C25 | C24 | 96.5° | 90.0° |
| C26 | C27 | C28 | H2 | 180.0° | 180.0° |
| C27 | C26 | C31 | H5 | 177.9° | 180.0° |
| C27 | C26 | C25 | H6 | 143.5° | 150.0° |
| C27 | C26 | C25 | H7 | 23.6° | 30.0° |
| C26 | C25 | C24 | O5 | 69.7° | 118.9° |
| C26 | C25 | C24 | H6 | 120.0° | 120.0° |
| C26 | C25 | C24 | H7 | 120.0° | 120.1° |
| C26 | C25 | C24 | C23 | 134.8° | 175.0° |
| C25 | C26 | C27 | H1 | 0.8° | 0.0° |
| C25 | C26 | C31 | H5 | 0.7° | 0.3° |
| C26 | C25 | H6 | H7 | 121.3° | 120.0° |
| C26 | C25 | C24 | H8 | 77.8° | 28.1° |
| O5 | C24 | C25 | C23 | 65.1° | 66.0° |
| O5 | C24 | C25 | H8 | 147.5° | 147.0° |
| O5 | C24 | C23 | H8 | 125.9° | 106.9° |
| C24 | O5 | C23 | C22 | 108.7° | 106.8° |
| O5 | C24 | C25 | H6 | 50.3° | 1.1° |
| O5 | C24 | C25 | H7 | 170.3° | 121.0° |
| C24 | O5 | C23 | H9 | 122.5° | 106.9° |
| O5 | C23 | C22 | H9 | 148.1° | 147.0° |
| O5 | C23 | C22 | C14 | 81.5° | 114.0° |
| O5 | C23 | C22 | O4 | 162.1° | 126.0° |
| O5 | C23 | C22 | H10 | 40.1° | 6.0° |
| C25 | C24 | C23 | H8 | 130.8° | 146.3° |
| C25 | C24 | C23 | C22 | 155.4° | 146.3° |
| C24 | C25 | H6 | H7 | 121.3° | 120.0° |
| C25 | C24 | C23 | H9 | 24.5° | 0.0° |
| C24 | C23 | C22 | H9 | 146.8° | 147.0° |
| C24 | C23 | C22 | C14 | 146.6° | 180.0° |
| C24 | C23 | C22 | O4 | 97.0° | 60.0° |
| C23 | C24 | C25 | H6 | 14.8° | 65.0° |
| C23 | C24 | C25 | H7 | 105.2° | 54.9° |
| C24 | C23 | C22 | H10 | 25.0° | 60.0° |
| C23 | C22 | C14 | O4 | 116.4° | 120.0° |
| C23 | C22 | C14 | H10 | 121.6° | 120.0° |
| C23 | C22 | O4 | H10 | 121.5° | 120.0° |
| C23 | C22 | C14 | N2 | 59.5° | 60.0° |
| C23 | C22 | C14 | C15 | 179.9° | 180.0° |
| C22 | C23 | C24 | H8 | 24.6° | 0.0° |
| C23 | C22 | O4 | H11 | 180.0° | 60.0° |
| C23 | C22 | C14 | H12 | 59.3° | 60.0° |
| C17 | C18 | C19 | H16 | 180.0° | 179.9° |
| C18 | C17 | C16 | H15 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.3° | 0.1° |
| C18 | C17 | C16 | C15 | 179.7° | 179.9° |
| C18 | C17 | C16 | C21 | 0.6° | 0.4° |
| C17 | C18 | C19 | H17 | 178.7° | 180.0° |
| C19 | C18 | C17 | C16 | 1.7° | 0.1° |
| C18 | C19 | C20 | H17 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.3° |
| C19 | C18 | C17 | H15 | 178.3° | 180.0° |
| C18 | C19 | C20 | H18 | 179.7° | 179.9° |
| C17 | C16 | C15 | C14 | 69.5° | 89.7° |
| C17 | C16 | C15 | C21 | 179.2° | 179.7° |
| C17 | C16 | C21 | C20 | 1.0° | 0.5° |
| C17 | C16 | C15 | H13 | 170.5° | 150.3° |
| C17 | C16 | C15 | H14 | 50.5° | 30.3° |
| C16 | C17 | C18 | H16 | 178.3° | 180.0° |
| C17 | C16 | C21 | H19 | 179.0° | 179.7° |
| C14 | C22 | O4 | H10 | 121.5° | 120.0° |
| C22 | C14 | N2 | C15 | 123.8° | 120.0° |
| C22 | C14 | N2 | H12 | 115.2° | 120.0° |
| C22 | C14 | C15 | H12 | 115.4° | 120.0° |
| C22 | C14 | C15 | C16 | 167.3° | 175.0° |
| C14 | C22 | C23 | H9 | 66.6° | 33.0° |
| C14 | C22 | O4 | H11 | 63.1° | 60.0° |
| C22 | C14 | C15 | H13 | 72.7° | 65.0° |
| C22 | C14 | C15 | H14 | 47.3° | 54.9° |
| C22 | C14 | N2 | H20 | 180.0° | 63.9° |
| C22 | C14 | N2 | H21 | 60.0° | 60.0° |
| O4 | C22 | C14 | N2 | 56.8° | 60.0° |
| O4 | C22 | C14 | C15 | 63.7° | 60.0° |
| O4 | C22 | C23 | H9 | 49.8° | 87.0° |
| O4 | C22 | C14 | H12 | 175.7° | 180.0° |
| N2 | C14 | C15 | H12 | 119.3° | 120.0° |
| N2 | C14 | C15 | C16 | 67.4° | 64.9° |
| N2 | C14 | C22 | H10 | 178.9° | 180.0° |
| N2 | C14 | C15 | H13 | 52.6° | 55.0° |
| N2 | C14 | C15 | H14 | 172.6° | 175.0° |
| C14 | N2 | H20 | H21 | 120.0° | 123.9° |
| C14 | C15 | C16 | H13 | 120.0° | 120.0° |
| C14 | C15 | C16 | H14 | 120.0° | 120.0° |
| C14 | C15 | C16 | C21 | 109.7° | 90.0° |
| C15 | C14 | C22 | H10 | 58.3° | 60.0° |
| C14 | C15 | H13 | H14 | 120.4° | 120.0° |
| C15 | C14 | N2 | H20 | 56.2° | 176.1° |
| C15 | C14 | N2 | H21 | 176.2° | 60.0° |
| C19 | C20 | C21 | C16 | 1.4° | 0.5° |
| C19 | C20 | C21 | H18 | 180.0° | 179.8° |
| C20 | C19 | C18 | H16 | 178.8° | 180.0° |
| C19 | C20 | C21 | H19 | 178.5° | 179.8° |
| C15 | C16 | C21 | C20 | 178.2° | 179.8° |
| C16 | C15 | C14 | H12 | 51.9° | 55.0° |
| C16 | C15 | H13 | H14 | 120.3° | 120.0° |
| C15 | C16 | C17 | H15 | 0.3° | 0.0° |
| C15 | C16 | C21 | H19 | 1.8° | 0.0° |
| C16 | C21 | C20 | H19 | 180.0° | 179.7° |
| C21 | C16 | C15 | H13 | 10.3° | 30.0° |
| C21 | C16 | C15 | H14 | 130.3° | 150.0° |
| C21 | C16 | C17 | H15 | 179.5° | 179.8° |
| C16 | C21 | C20 | H18 | 178.6° | 179.7° |
| C21 | C20 | C19 | H17 | 179.7° | 179.8° |
| H1 | C27 | C28 | H2 | 0.0° | 0.3° |
| H2 | C28 | C29 | H3 | 0.9° | 0.0° |
| H3 | C29 | C30 | H4 | 2.5° | 0.0° |
| H4 | C30 | C31 | H5 | 3.1° | 0.0° |
| H6 | C25 | C24 | H8 | 162.2° | 148.1° |
| H7 | C25 | C24 | H8 | 42.2° | 92.0° |
| H8 | C24 | C23 | H9 | 106.3° | 146.2° |
| H9 | C23 | C22 | H10 | 171.8° | 153.0° |
| H10 | C22 | O4 | H11 | 58.5° | 180.0° |
| H10 | C22 | C14 | H12 | 62.3° | 60.0° |
| H12 | C14 | C15 | H13 | 171.9° | 175.0° |
| H12 | C14 | C15 | H14 | 68.1° | 65.0° |
| H12 | C14 | N2 | H20 | 64.8° | 56.1° |
| H12 | C14 | N2 | H21 | 55.2° | 180.0° |
| H15 | C17 | C18 | H16 | 1.7° | 0.1° |
| H16 | C18 | C19 | H17 | 1.2° | 0.1° |
| H17 | C19 | C20 | H18 | 0.3° | 0.0° |
| H18 | C20 | C21 | H19 | 1.5° | 0.0° |
