9ID
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.50Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| O1 | C14 | doub | 1.22Å | 1.23Å | |
| C14 | C15 | sing | 1.48Å | 1.49Å | |
| C14 | N5 | sing | 1.35Å | 1.34Å | |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | N5 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | doub | 1.31Å | 1.37Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.50Å | 1.51Å | |
| C8 | C5 | sing | 1.48Å | 1.48Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.51Å | |
| C3 | N1 | sing | 1.38Å | 1.41Å | |
| N4 | C7 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | N | sing | 1.36Å | 1.34Å | Aromatic |
| C7 | O | doub | 1.22Å | 1.24Å | |
| N1 | C2 | sing | 1.41Å | 1.40Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| C2 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| N | N6 | sing | 1.40Å | 1.36Å | Aromatic |
| C21 | N6 | doub | 1.31Å | 1.32Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C1 | H20 | sing | 1.08Å | 1.08Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C15 | 120.3° | 119.9° |
| C20 | C19 | C18 | 120.4° | 120.2° |
| C19 | C20 | H8 | 119.8° | 120.1° |
| C20 | C19 | H10 | 119.8° | 120.0° |
| C20 | C15 | C14 | 120.2° | 120.2° |
| C20 | C15 | C16 | 118.8° | 119.7° |
| C15 | C20 | H8 | 119.8° | 120.1° |
| C19 | C18 | C17 | 119.8° | 120.3° |
| C18 | C19 | H10 | 119.9° | 119.9° |
| C19 | C18 | H11 | 120.1° | 119.8° |
| C11 | C10 | C9 | 112.5° | 110.2° |
| C10 | C11 | C12 | 112.6° | 108.5° |
| C11 | C10 | H3 | 108.7° | 109.4° |
| C11 | C10 | H4 | 108.7° | 109.4° |
| C10 | C11 | H15 | 108.7° | 109.6° |
| C10 | C11 | H16 | 108.7° | 109.6° |
| C10 | C9 | C8 | 124.2° | 123.9° |
| C9 | C10 | H3 | 108.7° | 109.5° |
| C9 | C10 | H4 | 108.7° | 109.1° |
| C10 | C9 | H17 | 117.9° | 118.1° |
| C11 | C12 | N5 | 110.9° | 109.6° |
| C11 | C12 | C13 | 109.7° | 108.5° |
| C11 | C12 | H14 | 108.7° | 109.8° |
| C12 | C11 | H15 | 108.7° | 109.8° |
| C12 | C11 | H16 | 108.7° | 109.5° |
| O1 | C14 | C15 | 120.7° | 120.0° |
| O1 | C14 | N5 | 122.4° | 120.0° |
| C15 | C14 | N5 | 116.9° | 120.0° |
| C14 | C15 | C16 | 121.0° | 120.1° |
| C14 | N5 | C12 | 122.7° | 120.0° |
| C14 | N5 | H13 | 118.6° | 120.0° |
| C15 | C16 | C17 | 120.5° | 119.8° |
| C15 | C16 | H12 | 119.7° | 120.1° |
| C18 | C17 | C16 | 120.3° | 120.2° |
| C18 | C17 | H7 | 119.9° | 119.9° |
| C17 | C18 | H11 | 120.1° | 119.9° |
| N5 | C12 | C13 | 109.2° | 109.6° |
| C12 | N5 | H13 | 118.7° | 120.0° |
| N5 | C12 | H14 | 109.6° | 109.6° |
| C12 | C13 | C8 | 111.7° | 110.2° |
| C12 | C13 | H5 | 108.9° | 109.4° |
| C12 | C13 | H6 | 108.9° | 109.3° |
| C13 | C12 | H14 | 108.7° | 109.6° |
| C9 | C8 | C13 | 121.2° | 123.8° |
| C9 | C8 | C5 | 122.8° | 118.1° |
| C8 | C9 | H17 | 117.9° | 118.0° |
| C16 | C17 | H7 | 119.8° | 119.9° |
| C17 | C16 | H12 | 119.8° | 120.1° |
| C13 | C8 | C5 | 116.0° | 118.1° |
| C8 | C13 | H5 | 108.9° | 109.3° |
| C8 | C13 | H6 | 108.9° | 109.3° |
| C8 | C5 | C4 | 123.0° | 120.0° |
| C8 | C5 | N3 | 116.8° | 119.9° |
| C4 | C5 | N3 | 120.0° | 120.1° |
| C5 | C4 | N2 | 122.2° | 120.2° |
| C5 | C4 | H2 | 118.9° | 119.9° |
| C5 | N3 | C6 | 118.4° | 119.9° |
| C4 | N2 | C3 | 118.0° | 120.1° |
| N2 | C4 | H2 | 118.9° | 119.9° |
| N3 | C6 | C3 | 121.7° | 119.8° |
| N3 | C6 | C7 | 114.9° | 120.1° |
| N2 | C3 | C6 | 119.7° | 119.9° |
| N2 | C3 | N1 | 118.2° | 120.0° |
| C3 | C6 | C7 | 123.4° | 120.1° |
| C6 | C3 | N1 | 121.9° | 120.0° |
| C6 | C7 | N4 | 116.1° | 120.0° |
| C6 | C7 | O | 120.9° | 120.0° |
| C3 | N1 | C2 | 127.3° | 120.0° |
| C3 | N1 | H1 | 116.3° | 120.0° |
| N4 | C7 | O | 123.0° | 120.1° |
| C7 | N4 | H18 | 120.0° | 120.0° |
| C7 | N4 | H19 | 120.0° | 120.0° |
| C2 | C1 | N | 106.5° | 107.5° |
| C1 | C2 | N1 | 132.7° | 126.0° |
| C1 | C2 | C21 | 106.0° | 107.9° |
| C2 | C1 | H20 | 126.7° | 126.2° |
| C1 | N | C | 127.7° | 126.0° |
| C1 | N | N6 | 112.1° | 107.9° |
| N | C1 | H20 | 126.8° | 126.2° |
| N1 | C2 | C21 | 121.3° | 126.1° |
| C2 | N1 | H1 | 116.3° | 120.1° |
| C | N | N6 | 120.2° | 126.1° |
| N | C | H21 | 109.5° | 109.5° |
| N | C | H22 | 109.5° | 109.4° |
| N | C | H23 | 109.5° | 109.4° |
| C2 | C21 | N6 | 110.5° | 108.3° |
| C2 | C21 | H9 | 124.8° | 125.8° |
| N | N6 | C21 | 105.0° | 108.4° |
| N6 | C21 | H9 | 124.7° | 125.9° |
| H3 | C10 | H4 | 109.5° | 109.3° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H15 | C11 | H16 | 109.5° | 109.8° |
| H18 | N4 | H19 | 120.0° | 120.0° |
| H21 | C | H22 | 109.5° | 109.5° |
| H21 | C | H23 | 109.4° | 109.5° |
| H22 | C | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C15 | H8 | 180.0° | 179.9° |
| C20 | C19 | C18 | H10 | 180.0° | 180.0° |
| C19 | C20 | C15 | C14 | 178.3° | 179.7° |
| C19 | C20 | C15 | C16 | 0.3° | 0.0° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C20 | C19 | C18 | H11 | 179.7° | 180.0° |
| C15 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C15 | C14 | O1 | 34.1° | 179.8° |
| C20 | C15 | C14 | C16 | 178.0° | 179.7° |
| C20 | C15 | C14 | N5 | 145.0° | 0.3° |
| C20 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C20 | C19 | H10 | 179.5° | 179.9° |
| C20 | C15 | C16 | H12 | 179.9° | 180.0° |
| C19 | C18 | C17 | H11 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C19 | C18 | C17 | H7 | 180.0° | 180.0° |
| C18 | C19 | C20 | H8 | 179.5° | 179.9° |
| C11 | C10 | C9 | H3 | 120.5° | 120.3° |
| C11 | C10 | C9 | H4 | 120.5° | 120.1° |
| C10 | C11 | C12 | H15 | 120.5° | 119.8° |
| C10 | C11 | C12 | H16 | 120.4° | 119.6° |
| C10 | C11 | C12 | N5 | 178.6° | 172.4° |
| C10 | C11 | C12 | C13 | 60.6° | 67.9° |
| C11 | C10 | C9 | C8 | 7.6° | 16.7° |
| C11 | C10 | H3 | H4 | 118.6° | 119.7° |
| C10 | C11 | C12 | H14 | 58.1° | 51.9° |
| C10 | C11 | H15 | H16 | 118.6° | 120.5° |
| C11 | C10 | C9 | H17 | 172.4° | 162.8° |
| C9 | C10 | C11 | C12 | 37.6° | 49.5° |
| C10 | C9 | C8 | H17 | 180.0° | 179.5° |
| C10 | C9 | C8 | C13 | 0.3° | 0.1° |
| C10 | C9 | C8 | C5 | 179.4° | 179.8° |
| C9 | C10 | H3 | H4 | 118.6° | 119.5° |
| C9 | C10 | C11 | H15 | 158.1° | 169.4° |
| C9 | C10 | C11 | H16 | 82.8° | 70.0° |
| C11 | C12 | N5 | C14 | 93.2° | 86.0° |
| C11 | C12 | N5 | C13 | 121.1° | 119.0° |
| C11 | C12 | N5 | H14 | 120.0° | 120.6° |
| C11 | C12 | C13 | H14 | 118.8° | 119.9° |
| C11 | C12 | C13 | C8 | 51.7° | 49.7° |
| C12 | C11 | C10 | H3 | 158.1° | 169.9° |
| C12 | C11 | C10 | H4 | 82.8° | 70.5° |
| C11 | C12 | C13 | H5 | 172.0° | 70.5° |
| C11 | C12 | C13 | H6 | 68.7° | 169.8° |
| C11 | C12 | N5 | H13 | 86.8° | 94.1° |
| C12 | C11 | H15 | H16 | 118.6° | 120.4° |
| O1 | C14 | C15 | N5 | 179.1° | 180.0° |
| O1 | C14 | C15 | C16 | 147.9° | 0.0° |
| O1 | C14 | N5 | C12 | 1.7° | 0.0° |
| O1 | C14 | N5 | H13 | 178.3° | 180.0° |
| C15 | C14 | N5 | C12 | 179.2° | 180.0° |
| C14 | C15 | C16 | C17 | 178.0° | 179.7° |
| C14 | C15 | C20 | H8 | 1.7° | 0.2° |
| C14 | C15 | C16 | H12 | 2.0° | 0.3° |
| C15 | C14 | N5 | H13 | 0.8° | 0.0° |
| N5 | C14 | C15 | C16 | 33.1° | 180.0° |
| C14 | N5 | C12 | H13 | 180.0° | 180.0° |
| C14 | N5 | C12 | C13 | 145.7° | 155.0° |
| C14 | N5 | C12 | H14 | 26.8° | 34.6° |
| C15 | C16 | C17 | C18 | 0.3° | 0.1° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | H7 | 179.7° | 180.0° |
| C16 | C15 | C20 | H8 | 179.8° | 180.0° |
| C18 | C17 | C16 | H7 | 180.0° | 180.0° |
| C17 | C18 | C19 | H10 | 179.7° | 180.0° |
| C18 | C17 | C16 | H12 | 179.7° | 180.0° |
| N5 | C12 | C13 | H14 | 119.5° | 120.4° |
| N5 | C12 | C13 | C8 | 173.4° | 169.4° |
| N5 | C12 | C13 | H5 | 66.3° | 49.2° |
| N5 | C12 | C13 | H6 | 53.1° | 70.5° |
| N5 | C12 | C11 | H15 | 58.2° | 52.6° |
| N5 | C12 | C11 | H16 | 60.9° | 68.0° |
| C12 | C13 | C8 | C9 | 22.9° | 16.9° |
| C12 | C13 | C8 | H5 | 120.4° | 120.2° |
| C12 | C13 | C8 | H6 | 120.3° | 120.1° |
| C12 | C13 | C8 | C5 | 158.1° | 162.8° |
| C12 | C13 | H5 | H6 | 119.0° | 119.6° |
| C13 | C12 | N5 | H13 | 34.3° | 25.0° |
| C13 | C12 | C11 | H15 | 179.0° | 172.3° |
| C13 | C12 | C11 | H16 | 59.8° | 51.7° |
| C9 | C8 | C13 | C5 | 179.1° | 179.7° |
| C9 | C8 | C5 | C4 | 12.4° | 174.9° |
| C9 | C8 | C5 | N3 | 171.4° | 5.2° |
| C8 | C9 | C10 | H3 | 128.1° | 137.0° |
| C8 | C9 | C10 | H4 | 112.8° | 103.4° |
| C9 | C8 | C13 | H5 | 143.2° | 103.3° |
| C9 | C8 | C13 | H6 | 97.5° | 137.0° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C13 | C8 | C5 | C4 | 166.6° | 5.4° |
| C13 | C8 | C5 | N3 | 9.5° | 174.6° |
| C8 | C13 | H5 | H6 | 119.0° | 119.7° |
| C8 | C13 | C12 | H14 | 67.1° | 70.2° |
| C13 | C8 | C9 | H17 | 179.7° | 179.6° |
| C8 | C5 | C4 | N3 | 176.1° | 180.0° |
| C8 | C5 | C4 | N2 | 173.8° | 180.0° |
| C8 | C5 | N3 | C6 | 173.8° | 179.9° |
| C8 | C5 | C4 | H2 | 6.2° | 0.0° |
| C5 | C8 | C13 | H5 | 37.7° | 77.0° |
| C5 | C8 | C13 | H6 | 81.6° | 42.7° |
| C5 | C8 | C9 | H17 | 0.7° | 0.7° |
| C5 | C4 | N2 | H2 | 180.0° | 180.0° |
| C4 | C5 | N3 | C6 | 2.5° | 0.1° |
| C5 | C4 | N2 | C3 | 0.0° | 0.0° |
| N3 | C5 | C4 | N2 | 2.2° | 0.0° |
| C5 | N3 | C6 | C3 | 0.7° | 0.1° |
| C5 | N3 | C6 | C7 | 179.4° | 180.0° |
| N3 | C5 | C4 | H2 | 177.8° | 180.0° |
| C4 | N2 | C3 | C6 | 1.8° | 0.1° |
| C4 | N2 | C3 | N1 | 174.6° | 180.0° |
| N3 | C6 | C3 | N2 | 1.5° | 0.1° |
| N3 | C6 | C3 | C7 | 179.9° | 179.9° |
| N3 | C6 | C3 | N1 | 174.7° | 179.9° |
| N3 | C6 | C7 | N4 | 5.2° | 5.3° |
| N3 | C6 | C7 | O | 176.0° | 174.6° |
| N2 | C3 | C6 | N1 | 176.2° | 180.0° |
| N2 | C3 | C6 | C7 | 178.4° | 180.0° |
| N2 | C3 | N1 | C2 | 6.3° | 5.7° |
| N2 | C3 | N1 | H1 | 173.7° | 174.0° |
| C3 | N2 | C4 | H2 | 180.0° | 180.0° |
| C3 | C6 | C7 | N4 | 175.0° | 174.5° |
| C3 | C6 | C7 | O | 3.9° | 5.5° |
| C6 | C3 | N1 | C2 | 177.4° | 174.4° |
| C6 | C3 | N1 | H1 | 2.5° | 6.0° |
| C7 | C6 | C3 | N1 | 5.4° | 0.1° |
| C6 | C7 | N4 | O | 178.8° | 179.9° |
| C6 | C7 | N4 | H18 | 178.8° | 0.0° |
| C6 | C7 | N4 | H19 | 1.1° | 179.9° |
| C3 | N1 | C2 | C1 | 2.3° | 179.7° |
| C3 | N1 | C2 | H1 | 180.0° | 179.6° |
| C3 | N1 | C2 | C21 | 174.2° | 0.3° |
| C7 | N4 | H18 | H19 | 180.0° | 180.0° |
| C2 | C1 | N | H20 | 180.0° | 180.0° |
| C1 | C2 | N1 | C21 | 176.6° | 180.0° |
| C2 | C1 | N | C | 179.0° | 180.0° |
| C2 | C1 | N | N6 | 0.1° | 0.0° |
| C1 | C2 | C21 | N6 | 0.4° | 0.0° |
| C1 | C2 | N1 | H1 | 177.7° | 0.1° |
| C1 | C2 | C21 | H9 | 179.6° | 179.7° |
| N | C1 | C2 | N1 | 177.3° | 180.0° |
| C1 | N | C | N6 | 179.0° | 179.9° |
| N | C1 | C2 | C21 | 0.3° | 0.0° |
| C1 | N | N6 | C21 | 0.2° | 0.0° |
| C1 | N | C | H21 | 179.0° | 90.0° |
| C1 | N | C | H22 | 59.0° | 150.0° |
| C1 | N | C | H23 | 61.0° | 30.1° |
| O | C7 | N4 | H18 | 0.0° | 180.0° |
| O | C7 | N4 | H19 | 180.0° | 0.0° |
| N1 | C2 | C21 | N6 | 177.8° | 180.0° |
| N1 | C2 | C21 | H9 | 2.2° | 0.3° |
| N1 | C2 | C1 | H20 | 2.7° | 0.0° |
| C | N | N6 | C21 | 179.3° | 180.0° |
| C | N | C1 | H20 | 1.0° | 0.1° |
| N | C | H21 | H22 | 120.0° | 120.0° |
| N | C | H21 | H23 | 120.0° | 120.0° |
| N | C | H22 | H23 | 120.0° | 119.9° |
| C2 | C21 | N6 | N | 0.4° | 0.0° |
| C2 | C21 | N6 | H9 | 180.0° | 179.7° |
| C21 | C2 | N1 | H1 | 5.7° | 179.9° |
| C21 | C2 | C1 | H20 | 179.7° | 180.0° |
| N | N6 | C21 | H9 | 179.6° | 179.7° |
| N6 | N | C1 | H20 | 179.9° | 180.0° |
| N6 | N | C | H21 | 0.0° | 90.0° |
| N6 | N | C | H22 | 120.0° | 30.0° |
| N6 | N | C | H23 | 120.0° | 150.0° |
| H3 | C10 | C11 | H15 | 81.4° | 70.2° |
| H3 | C10 | C11 | H16 | 37.6° | 50.4° |
| H3 | C10 | C9 | H17 | 51.9° | 42.5° |
| H4 | C10 | C11 | H15 | 37.7° | 49.4° |
| H4 | C10 | C11 | H16 | 156.7° | 170.0° |
| H4 | C10 | C9 | H17 | 67.1° | 77.1° |
| H5 | C13 | C12 | H14 | 53.2° | 169.6° |
| H6 | C13 | C12 | H14 | 172.6° | 49.9° |
| H7 | C17 | C18 | H11 | 0.0° | 0.0° |
| H7 | C17 | C16 | H12 | 0.3° | 0.0° |
| H8 | C20 | C19 | H10 | 0.5° | 0.0° |
| H10 | C19 | C18 | H11 | 0.3° | 0.1° |
| H13 | N5 | C12 | H14 | 153.2° | 145.4° |
| H14 | C12 | C11 | H15 | 62.3° | 67.9° |
| H14 | C12 | C11 | H16 | 178.6° | 171.5° |
| H21 | C | H22 | H23 | 120.0° | 120.0° |
