66H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| O23 | C22 | doub | 1.22Å | 1.22Å | |
| C20 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | N21 | sing | 1.40Å | 1.40Å | |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | N21 | sing | 1.35Å | 1.39Å | |
| C22 | C24 | sing | 1.47Å | 1.44Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C1 | sing | 1.51Å | 1.51Å | |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C1 | sing | 1.51Å | 1.52Å | |
| C24 | C28 | doub | 1.37Å | 1.38Å | Aromatic |
| C24 | O25 | sing | 1.35Å | 1.36Å | Aromatic |
| C28 | C27 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | N5 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| O25 | C26 | sing | 1.34Å | 1.36Å | Aromatic |
| C27 | C26 | doub | 1.35Å | 1.37Å | Aromatic |
| O8 | C2 | doub | 1.21Å | 1.23Å | |
| N5 | C4 | sing | 1.37Å | 1.36Å | |
| C2 | N3 | sing | 1.35Å | 1.39Å | |
| C4 | N3 | sing | 1.37Å | 1.38Å | |
| C4 | N6 | doub | 1.30Å | 1.29Å | |
| N3 | C7 | sing | 1.46Å | 1.46Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å | |
| N21 | H15 | sing | 0.97Å | 1.00Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.08Å | 1.08Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 121.0° | 120.1° |
| C19 | C18 | C17 | 119.4° | 120.0° |
| C19 | C18 | H10 | 120.3° | 120.0° |
| C18 | C19 | H11 | 119.5° | 120.0° |
| C19 | C20 | C9 | 120.4° | 120.1° |
| C20 | C19 | H11 | 119.5° | 120.0° |
| C19 | C20 | H12 | 119.8° | 119.9° |
| C18 | C17 | N21 | 124.4° | 120.1° |
| C18 | C17 | C16 | 119.0° | 119.8° |
| C17 | C18 | H10 | 120.3° | 120.0° |
| O23 | C22 | N21 | 124.7° | 120.0° |
| O23 | C22 | C24 | 121.5° | 119.9° |
| C20 | C9 | C16 | 117.8° | 120.1° |
| C20 | C9 | C1 | 122.1° | 119.9° |
| C9 | C20 | H12 | 119.8° | 120.0° |
| C13 | C12 | C11 | 119.5° | 120.1° |
| C12 | C13 | C14 | 120.1° | 119.9° |
| C13 | C12 | H5 | 120.3° | 120.0° |
| C12 | C13 | H6 | 119.9° | 120.0° |
| C12 | C11 | C10 | 122.0° | 120.0° |
| C12 | C11 | H4 | 119.0° | 120.1° |
| C11 | C12 | H5 | 120.2° | 119.9° |
| C13 | C14 | C15 | 119.3° | 120.0° |
| C14 | C13 | H6 | 119.9° | 120.1° |
| C13 | C14 | H7 | 120.3° | 119.9° |
| N21 | C17 | C16 | 116.6° | 120.1° |
| C17 | N21 | C22 | 128.5° | 120.0° |
| C17 | N21 | H15 | 115.8° | 120.0° |
| C17 | C16 | C9 | 122.4° | 119.9° |
| C17 | C16 | H9 | 118.8° | 120.0° |
| N21 | C22 | C24 | 113.8° | 120.0° |
| C22 | N21 | H15 | 115.7° | 120.0° |
| C22 | C24 | C28 | 132.8° | 126.0° |
| C22 | C24 | O25 | 118.6° | 126.0° |
| C11 | C10 | C15 | 117.3° | 120.0° |
| C11 | C10 | C1 | 119.8° | 120.0° |
| C10 | C11 | H4 | 119.0° | 119.9° |
| C14 | C15 | C10 | 121.8° | 120.0° |
| C15 | C14 | H7 | 120.3° | 120.0° |
| C14 | C15 | H8 | 119.1° | 120.0° |
| C16 | C9 | C1 | 120.0° | 119.9° |
| C9 | C16 | H9 | 118.8° | 120.0° |
| C9 | C1 | C10 | 116.1° | 110.5° |
| C9 | C1 | N5 | 108.8° | 110.4° |
| C9 | C1 | C2 | 105.8° | 110.5° |
| C15 | C10 | C1 | 122.8° | 120.0° |
| C10 | C15 | H8 | 119.1° | 120.0° |
| C10 | C1 | N5 | 109.5° | 110.4° |
| C10 | C1 | C2 | 114.4° | 110.5° |
| C28 | C24 | O25 | 108.5° | 108.0° |
| C24 | C28 | C27 | 106.8° | 106.7° |
| C24 | C28 | H18 | 126.6° | 126.7° |
| C24 | O25 | C26 | 109.1° | 109.4° |
| C28 | C27 | C26 | 106.6° | 107.1° |
| C28 | C27 | H17 | 126.7° | 126.5° |
| C27 | C28 | H18 | 126.6° | 126.6° |
| N5 | C1 | C2 | 101.2° | 104.4° |
| C1 | N5 | C4 | 111.7° | 106.6° |
| C1 | N5 | H19 | 124.1° | 126.7° |
| C1 | C2 | O8 | 124.7° | 126.7° |
| C1 | C2 | N3 | 107.5° | 106.5° |
| O25 | C26 | C27 | 109.1° | 108.8° |
| O25 | C26 | H16 | 125.5° | 125.6° |
| C27 | C26 | H16 | 125.5° | 125.7° |
| C26 | C27 | H17 | 126.7° | 126.4° |
| O8 | C2 | N3 | 127.7° | 126.7° |
| N5 | C4 | N3 | 108.2° | 111.3° |
| N5 | C4 | N6 | 126.6° | 124.4° |
| C4 | N5 | H19 | 124.2° | 126.7° |
| C2 | N3 | C4 | 110.8° | 111.3° |
| C2 | N3 | C7 | 122.8° | 124.3° |
| N3 | C4 | N6 | 125.1° | 124.3° |
| C4 | N3 | C7 | 126.2° | 124.4° |
| C4 | N6 | H13 | 112.0° | 120.0° |
| N3 | C7 | H1 | 109.5° | 109.5° |
| N3 | C7 | H2 | 109.5° | 109.4° |
| N3 | C7 | H3 | 109.5° | 109.5° |
| H1 | C7 | H2 | 109.4° | 109.4° |
| H1 | C7 | H3 | 109.5° | 109.4° |
| H2 | C7 | H3 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H11 | 180.0° | 179.7° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C18 | C19 | C20 | C9 | 0.2° | 0.6° |
| C19 | C18 | C17 | N21 | 179.9° | 180.0° |
| C19 | C18 | C17 | C16 | 0.5° | 0.0° |
| C18 | C19 | C20 | H12 | 179.8° | 180.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.3° |
| C19 | C20 | C9 | H12 | 180.0° | 179.4° |
| C19 | C20 | C9 | C16 | 0.2° | 0.6° |
| C19 | C20 | C9 | C1 | 178.8° | 179.8° |
| C20 | C19 | C18 | H10 | 179.8° | 179.7° |
| C18 | C17 | N21 | C16 | 179.6° | 180.0° |
| C18 | C17 | N21 | C22 | 25.6° | 35.1° |
| C18 | C17 | C16 | C9 | 0.4° | 0.0° |
| C18 | C17 | C16 | H9 | 179.6° | 180.0° |
| C17 | C18 | C19 | H11 | 179.8° | 180.0° |
| C18 | C17 | N21 | H15 | 154.4° | 144.9° |
| O23 | C22 | N21 | C17 | 12.7° | 4.5° |
| O23 | C22 | N21 | C24 | 178.6° | 179.9° |
| O23 | C22 | C24 | C28 | 11.6° | 0.1° |
| O23 | C22 | C24 | O25 | 168.2° | 179.7° |
| O23 | C22 | N21 | H15 | 167.3° | 175.5° |
| C20 | C9 | C16 | C17 | 0.0° | 0.3° |
| C20 | C9 | C16 | C1 | 178.6° | 179.7° |
| C20 | C9 | C1 | C10 | 23.6° | 98.1° |
| C20 | C9 | C1 | N5 | 147.6° | 24.4° |
| C20 | C9 | C1 | C2 | 104.4° | 139.4° |
| C20 | C9 | C16 | H9 | 180.0° | 179.7° |
| C9 | C20 | C19 | H11 | 179.8° | 179.7° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.7° | 0.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.1° |
| C13 | C12 | C11 | H4 | 179.3° | 180.0° |
| C12 | C13 | C14 | H7 | 179.4° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.9° | 0.0° |
| C12 | C11 | C10 | C1 | 179.7° | 179.7° |
| C11 | C12 | C13 | H6 | 179.5° | 179.9° |
| C13 | C14 | C15 | H7 | 180.0° | 179.8° |
| C13 | C14 | C15 | C10 | 0.9° | 0.1° |
| C14 | C13 | C12 | H5 | 179.5° | 180.0° |
| C13 | C14 | C15 | H8 | 179.1° | 179.8° |
| C17 | N21 | C22 | H15 | 180.0° | 180.0° |
| C17 | N21 | C22 | C24 | 168.7° | 175.5° |
| N21 | C17 | C16 | C9 | 180.0° | 180.0° |
| N21 | C17 | C16 | H9 | 0.0° | 0.0° |
| N21 | C17 | C18 | H10 | 0.1° | 0.1° |
| C16 | C17 | N21 | C22 | 154.8° | 144.9° |
| C17 | C16 | C9 | H9 | 180.0° | 179.9° |
| C17 | C16 | C9 | C1 | 178.6° | 180.0° |
| C16 | C17 | C18 | H10 | 179.5° | 179.9° |
| C16 | C17 | N21 | H15 | 25.3° | 35.1° |
| N21 | C22 | C24 | C28 | 169.7° | 180.0° |
| N21 | C22 | C24 | O25 | 10.5° | 0.2° |
| C22 | C24 | C28 | O25 | 179.8° | 179.8° |
| C22 | C24 | C28 | C27 | 179.7° | 179.8° |
| C22 | C24 | O25 | C26 | 179.3° | 180.0° |
| C24 | C22 | N21 | H15 | 11.3° | 4.5° |
| C22 | C24 | C28 | H18 | 0.3° | 0.1° |
| C11 | C10 | C15 | C14 | 1.1° | 0.0° |
| C11 | C10 | C1 | C9 | 74.8° | 127.7° |
| C11 | C10 | C15 | C1 | 178.7° | 179.7° |
| C11 | C10 | C1 | N5 | 48.8° | 5.2° |
| C11 | C10 | C1 | C2 | 161.6° | 109.8° |
| C10 | C11 | C12 | H5 | 179.4° | 179.9° |
| C11 | C10 | C15 | H8 | 178.9° | 179.7° |
| C14 | C15 | C10 | H8 | 180.0° | 179.7° |
| C14 | C15 | C10 | C1 | 179.8° | 179.6° |
| C15 | C14 | C13 | H6 | 179.4° | 179.9° |
| C16 | C9 | C1 | C10 | 157.9° | 82.3° |
| C16 | C9 | C1 | N5 | 33.9° | 155.3° |
| C16 | C9 | C1 | C2 | 74.1° | 40.3° |
| C16 | C9 | C20 | H12 | 179.7° | 180.0° |
| C9 | C1 | C10 | C15 | 103.9° | 52.7° |
| C9 | C1 | C10 | N5 | 123.6° | 122.5° |
| C9 | C1 | C10 | C2 | 123.7° | 122.6° |
| C9 | C1 | N5 | C2 | 111.1° | 118.8° |
| C9 | C1 | C2 | O8 | 71.6° | 61.3° |
| C9 | C1 | N5 | C4 | 105.5° | 118.8° |
| C9 | C1 | C2 | N3 | 106.5° | 118.7° |
| C1 | C9 | C16 | H9 | 1.4° | 0.1° |
| C1 | C9 | C20 | H12 | 1.2° | 0.3° |
| C9 | C1 | N5 | H19 | 74.5° | 61.3° |
| C15 | C10 | C1 | N5 | 132.5° | 175.1° |
| C15 | C10 | C1 | C2 | 19.7° | 69.9° |
| C15 | C10 | C11 | H4 | 179.1° | 180.0° |
| C10 | C15 | C14 | H7 | 179.1° | 180.0° |
| C10 | C1 | N5 | C2 | 121.1° | 118.7° |
| C10 | C1 | C2 | O8 | 57.5° | 61.3° |
| C10 | C1 | N5 | C4 | 126.6° | 118.7° |
| C10 | C1 | C2 | N3 | 124.4° | 118.7° |
| C1 | C10 | C11 | H4 | 0.3° | 0.3° |
| C1 | C10 | C15 | H8 | 0.2° | 0.0° |
| C10 | C1 | N5 | H19 | 53.4° | 61.2° |
| C24 | C28 | C27 | H18 | 180.0° | 179.9° |
| C28 | C24 | O25 | C26 | 0.8° | 0.2° |
| C24 | C28 | C27 | C26 | 0.0° | 0.4° |
| C24 | C28 | C27 | H17 | 180.0° | 179.9° |
| O25 | C24 | C28 | C27 | 0.5° | 0.4° |
| C24 | O25 | C26 | C27 | 0.8° | 0.0° |
| C24 | O25 | C26 | H16 | 179.1° | 180.0° |
| O25 | C24 | C28 | H18 | 179.5° | 179.7° |
| C28 | C27 | C26 | O25 | 0.5° | 0.3° |
| C28 | C27 | C26 | H17 | 180.0° | 179.8° |
| C28 | C27 | C26 | H16 | 179.5° | 179.8° |
| N5 | C1 | C2 | O8 | 175.0° | 180.0° |
| C1 | N5 | C4 | H19 | 180.0° | 179.9° |
| N5 | C1 | C2 | N3 | 6.8° | 0.0° |
| C1 | N5 | C4 | N3 | 2.2° | 0.1° |
| C1 | N5 | C4 | N6 | 175.1° | 179.9° |
| C1 | C2 | O8 | N3 | 177.7° | 180.0° |
| C2 | C1 | N5 | C4 | 5.5° | 0.0° |
| C1 | C2 | N3 | C4 | 6.1° | 0.0° |
| C1 | C2 | N3 | C7 | 179.5° | 180.0° |
| C2 | C1 | N5 | H19 | 174.5° | 180.0° |
| O25 | C26 | C27 | H16 | 180.0° | 180.0° |
| O25 | C26 | C27 | H17 | 179.5° | 180.0° |
| C26 | C27 | C28 | H18 | 180.0° | 179.7° |
| O8 | C2 | N3 | C4 | 175.8° | 180.0° |
| O8 | C2 | N3 | C7 | 1.5° | 0.0° |
| N5 | C4 | N3 | C2 | 2.6° | 0.1° |
| N5 | C4 | N3 | N6 | 177.4° | 179.9° |
| N5 | C4 | N3 | C7 | 176.7° | 179.9° |
| N5 | C4 | N6 | H13 | 176.9° | 180.0° |
| C2 | N3 | C4 | C7 | 174.1° | 180.0° |
| C2 | N3 | C4 | N6 | 180.0° | 179.9° |
| C2 | N3 | C7 | H1 | 180.0° | 90.0° |
| C2 | N3 | C7 | H2 | 60.0° | 150.0° |
| C2 | N3 | C7 | H3 | 60.0° | 29.9° |
| C4 | N3 | C7 | H1 | 6.6° | 90.0° |
| C4 | N3 | C7 | H2 | 126.6° | 30.0° |
| C4 | N3 | C7 | H3 | 113.4° | 150.1° |
| N3 | C4 | N6 | H13 | 0.0° | 0.1° |
| N3 | C4 | N5 | H19 | 177.8° | 180.0° |
| N6 | C4 | N3 | C7 | 5.9° | 0.1° |
| N6 | C4 | N5 | H19 | 4.9° | 0.1° |
| N3 | C7 | H1 | H2 | 120.0° | 119.9° |
| N3 | C7 | H1 | H3 | 120.0° | 120.0° |
| N3 | C7 | H2 | H3 | 120.0° | 120.1° |
| H1 | C7 | H2 | H3 | 120.0° | 120.0° |
| H4 | C11 | C12 | H5 | 0.7° | 0.1° |
| H5 | C12 | C13 | H6 | 0.5° | 0.0° |
| H6 | C13 | C14 | H7 | 0.6° | 0.0° |
| H7 | C14 | C15 | H8 | 0.9° | 0.4° |
| H10 | C18 | C19 | H11 | 0.2° | 0.0° |
| H11 | C19 | C20 | H12 | 0.2° | 0.3° |
| H16 | C26 | C27 | H17 | 0.5° | 0.0° |
| H17 | C27 | C28 | H18 | 0.0° | 0.1° |
