8D1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | C03 | sing | 1.39Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.52Å | |
| N12 | C11 | doub | 1.30Å | 1.35Å | |
| C03 | O02 | sing | 1.36Å | 1.37Å | |
| C09 | N10 | sing | 1.47Å | 1.47Å | |
| C11 | N10 | sing | 1.38Å | 1.35Å | |
| C11 | C13 | sing | 1.48Å | 1.46Å | |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C01 | O02 | sing | 1.43Å | 1.42Å | |
| N14 | C13 | doub | 1.32Å | 1.31Å | Aromatic |
| N14 | N15 | sing | 1.29Å | 1.36Å | Aromatic |
| C13 | C24 | sing | 1.41Å | 1.42Å | Aromatic |
| C22 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| N15 | C16 | sing | 1.40Å | 1.42Å | |
| N15 | N23 | sing | 1.40Å | 1.36Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | N23 | doub | 1.32Å | 1.31Å | Aromatic |
| C24 | N25 | sing | 1.39Å | 1.40Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C05 | H12 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å | |
| C07 | H14 | sing | 1.08Å | 1.08Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| N10 | H17 | sing | 0.97Å | 1.00Å | |
| N12 | H18 | sing | 0.97Å | 1.00Å | |
| N25 | H19 | sing | 0.97Å | 1.00Å | |
| N25 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C06 | C07 | 120.2° | 120.2° |
| C06 | C05 | C04 | 119.4° | 120.0° |
| C06 | C05 | H12 | 120.3° | 120.0° |
| C05 | C06 | H13 | 119.9° | 119.9° |
| C06 | C07 | C08 | 120.5° | 120.1° |
| C07 | C06 | H13 | 119.9° | 119.9° |
| C06 | C07 | H14 | 119.7° | 119.9° |
| C05 | C04 | C03 | 121.1° | 120.0° |
| C05 | C04 | H11 | 119.5° | 120.0° |
| C04 | C05 | H12 | 120.3° | 120.0° |
| C07 | C08 | C03 | 119.2° | 120.0° |
| C07 | C08 | C09 | 119.2° | 120.0° |
| C08 | C07 | H14 | 119.8° | 120.0° |
| C04 | C03 | C08 | 119.6° | 119.8° |
| C04 | C03 | O02 | 117.7° | 120.1° |
| C03 | C04 | H11 | 119.4° | 120.0° |
| C03 | C08 | C09 | 121.5° | 120.0° |
| C08 | C03 | O02 | 122.6° | 120.1° |
| C08 | C09 | N10 | 110.7° | 109.5° |
| C08 | C09 | H15 | 109.2° | 109.5° |
| C08 | C09 | H16 | 109.2° | 109.5° |
| N12 | C11 | N10 | 119.8° | 120.0° |
| N12 | C11 | C13 | 118.0° | 120.0° |
| C11 | N12 | H18 | 112.0° | 120.0° |
| C03 | O02 | C01 | 115.8° | 117.0° |
| C09 | N10 | C11 | 125.4° | 120.0° |
| N10 | C09 | H15 | 109.1° | 109.5° |
| N10 | C09 | H16 | 109.2° | 109.5° |
| C09 | N10 | H17 | 117.3° | 119.9° |
| N10 | C11 | C13 | 122.1° | 120.0° |
| C11 | N10 | H17 | 117.3° | 120.0° |
| C11 | C13 | N14 | 125.3° | 126.0° |
| C11 | C13 | C24 | 125.8° | 126.1° |
| C21 | C20 | C22 | 119.5° | 119.9° |
| C21 | C20 | C19 | 120.4° | 120.0° |
| C20 | C21 | H4 | 109.5° | 109.5° |
| C20 | C21 | H5 | 109.5° | 109.5° |
| C20 | C21 | H6 | 109.5° | 109.5° |
| O02 | C01 | H8 | 109.5° | 109.5° |
| O02 | C01 | H9 | 109.5° | 109.5° |
| O02 | C01 | H10 | 109.5° | 109.5° |
| C13 | N14 | N15 | 103.8° | 109.6° |
| N14 | C13 | C24 | 108.9° | 107.8° |
| N14 | N15 | C16 | 121.9° | 125.5° |
| N14 | N15 | N23 | 114.5° | 109.0° |
| C13 | C24 | N23 | 109.9° | 106.5° |
| C13 | C24 | N25 | 127.7° | 126.7° |
| C20 | C22 | C16 | 120.5° | 119.9° |
| C22 | C20 | C19 | 120.1° | 120.1° |
| C20 | C22 | H7 | 119.7° | 120.0° |
| C22 | C16 | N15 | 120.7° | 120.0° |
| C22 | C16 | C17 | 118.8° | 119.9° |
| C16 | C22 | H7 | 119.8° | 120.0° |
| C20 | C19 | C18 | 119.7° | 120.2° |
| C20 | C19 | H3 | 120.1° | 120.0° |
| C16 | N15 | N23 | 123.6° | 125.5° |
| N15 | C16 | C17 | 120.5° | 120.1° |
| N15 | N23 | C24 | 103.0° | 107.1° |
| C16 | C17 | C18 | 120.8° | 120.0° |
| C16 | C17 | H1 | 119.6° | 120.1° |
| N23 | C24 | N25 | 122.4° | 126.8° |
| C24 | N25 | H19 | 109.5° | 120.1° |
| C24 | N25 | H20 | 109.5° | 120.0° |
| C19 | C18 | C17 | 120.1° | 120.0° |
| C19 | C18 | H2 | 119.9° | 120.0° |
| C18 | C19 | H3 | 120.2° | 119.9° |
| C18 | C17 | H1 | 119.6° | 120.0° |
| C17 | C18 | H2 | 119.9° | 120.0° |
| H4 | C21 | H5 | 109.4° | 109.5° |
| H4 | C21 | H6 | 109.5° | 109.4° |
| H5 | C21 | H6 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H15 | C09 | H16 | 109.5° | 109.4° |
| H19 | N25 | H20 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C06 | C07 | H13 | 180.0° | 180.0° |
| C06 | C05 | C04 | H12 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.8° | 0.2° |
| C06 | C05 | C04 | C03 | 0.6° | 0.0° |
| C06 | C05 | C04 | H11 | 179.4° | 180.0° |
| C05 | C06 | C07 | H14 | 179.2° | 180.0° |
| C07 | C06 | C05 | C04 | 0.7° | 0.0° |
| C06 | C07 | C08 | H14 | 180.0° | 179.8° |
| C06 | C07 | C08 | C03 | 0.7° | 0.5° |
| C06 | C07 | C08 | C09 | 174.6° | 180.0° |
| C07 | C06 | C05 | H12 | 179.3° | 180.0° |
| C05 | C04 | C03 | H11 | 180.0° | 180.0° |
| C05 | C04 | C03 | C08 | 0.5° | 0.3° |
| C05 | C04 | C03 | O02 | 176.6° | 180.0° |
| C04 | C05 | C06 | H13 | 179.3° | 180.0° |
| C07 | C08 | C03 | C04 | 0.6° | 0.5° |
| C07 | C08 | C03 | C09 | 175.3° | 179.6° |
| C07 | C08 | C03 | O02 | 176.5° | 179.8° |
| C07 | C08 | C09 | N10 | 89.7° | 100.0° |
| C08 | C07 | C06 | H13 | 179.2° | 179.8° |
| C07 | C08 | C09 | H15 | 150.1° | 19.9° |
| C07 | C08 | C09 | H16 | 30.5° | 139.9° |
| C04 | C03 | C08 | O02 | 175.9° | 179.7° |
| C04 | C03 | C08 | C09 | 174.7° | 179.9° |
| C04 | C03 | O02 | C01 | 111.6° | 0.0° |
| C03 | C04 | C05 | H12 | 179.4° | 180.0° |
| C03 | C08 | C09 | N10 | 85.6° | 79.5° |
| C08 | C03 | O02 | C01 | 72.4° | 179.7° |
| C08 | C03 | C04 | H11 | 179.5° | 179.7° |
| C03 | C08 | C07 | H14 | 179.2° | 179.7° |
| C03 | C08 | C09 | H15 | 34.6° | 160.5° |
| C03 | C08 | C09 | H16 | 154.2° | 40.5° |
| C09 | C08 | C03 | O02 | 1.2° | 0.2° |
| C08 | C09 | N10 | H15 | 120.2° | 120.0° |
| C08 | C09 | N10 | H16 | 120.2° | 120.1° |
| C08 | C09 | N10 | C11 | 84.1° | 180.0° |
| C09 | C08 | C07 | H14 | 5.4° | 0.1° |
| C08 | C09 | H15 | H16 | 119.4° | 120.0° |
| C08 | C09 | N10 | H17 | 95.9° | 0.0° |
| N12 | C11 | N10 | C09 | 5.5° | 4.0° |
| N12 | C11 | N10 | C13 | 177.8° | 179.8° |
| N12 | C11 | C13 | N14 | 27.9° | 17.2° |
| N12 | C11 | C13 | C24 | 150.8° | 162.5° |
| N12 | C11 | N10 | H17 | 174.4° | 176.0° |
| C03 | O02 | C01 | H8 | 180.0° | 60.0° |
| C03 | O02 | C01 | H9 | 60.0° | 180.0° |
| C03 | O02 | C01 | H10 | 60.0° | 60.0° |
| O02 | C03 | C04 | H11 | 3.4° | 0.0° |
| C09 | N10 | C11 | H17 | 180.0° | 180.0° |
| C09 | N10 | C11 | C13 | 172.2° | 175.8° |
| N10 | C09 | H15 | H16 | 119.4° | 120.0° |
| N10 | C11 | C13 | N14 | 149.9° | 162.6° |
| N10 | C11 | C13 | C24 | 31.4° | 17.7° |
| C11 | N10 | C09 | H15 | 155.7° | 60.0° |
| C11 | N10 | C09 | H16 | 36.1° | 59.9° |
| N10 | C11 | N12 | H18 | 177.9° | 174.8° |
| C11 | C13 | N14 | C24 | 178.9° | 179.7° |
| C11 | C13 | N14 | N15 | 178.7° | 180.0° |
| C11 | C13 | C24 | N23 | 179.5° | 180.0° |
| C11 | C13 | C24 | N25 | 0.3° | 0.0° |
| C13 | C11 | N10 | H17 | 7.8° | 4.1° |
| C13 | C11 | N12 | H18 | 0.0° | 5.4° |
| C21 | C20 | C22 | C19 | 178.3° | 179.9° |
| C21 | C20 | C22 | C16 | 177.5° | 180.0° |
| C21 | C20 | C19 | C18 | 177.4° | 180.0° |
| C21 | C20 | C19 | H3 | 2.6° | 0.0° |
| C20 | C21 | H4 | H5 | 120.0° | 120.0° |
| C20 | C21 | H4 | H6 | 120.0° | 120.0° |
| C20 | C21 | H5 | H6 | 120.0° | 120.0° |
| C21 | C20 | C22 | H7 | 2.4° | 0.0° |
| O02 | C01 | H8 | H9 | 120.0° | 120.0° |
| O02 | C01 | H8 | H10 | 120.0° | 120.0° |
| O02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C13 | N14 | N15 | C16 | 179.6° | 180.0° |
| C13 | N14 | N15 | N23 | 0.9° | 0.2° |
| N14 | C13 | C24 | N23 | 0.7° | 0.3° |
| N14 | C13 | C24 | N25 | 178.5° | 179.8° |
| N15 | N14 | C13 | C24 | 0.1° | 0.3° |
| N14 | N15 | C16 | C22 | 8.8° | 179.7° |
| N14 | N15 | C16 | N23 | 179.5° | 179.7° |
| N14 | N15 | C16 | C17 | 169.5° | 0.1° |
| N14 | N15 | N23 | C24 | 1.2° | 0.0° |
| C13 | C24 | N23 | N15 | 1.1° | 0.2° |
| C13 | C24 | N23 | N25 | 179.2° | 180.0° |
| C13 | C24 | N25 | H19 | 179.1° | 24.7° |
| C13 | C24 | N25 | H20 | 60.9° | 155.3° |
| C20 | C22 | C16 | H7 | 180.0° | 180.0° |
| C20 | C22 | C16 | N15 | 177.7° | 179.7° |
| C20 | C22 | C16 | C17 | 0.6° | 0.0° |
| C22 | C20 | C19 | C18 | 1.0° | 0.1° |
| C22 | C20 | C19 | H3 | 179.0° | 180.0° |
| C22 | C20 | C21 | H4 | 89.2° | 90.0° |
| C22 | C20 | C21 | H5 | 150.8° | 30.0° |
| C22 | C20 | C21 | H6 | 30.8° | 150.0° |
| C16 | C22 | C20 | C19 | 0.8° | 0.1° |
| C22 | C16 | N15 | C17 | 178.3° | 179.7° |
| C22 | C16 | N15 | N23 | 171.7° | 0.5° |
| C22 | C16 | C17 | C18 | 0.6° | 0.0° |
| C22 | C16 | C17 | H1 | 179.4° | 180.0° |
| C20 | C19 | C18 | H3 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 1.0° | 0.0° |
| C20 | C19 | C18 | H2 | 179.1° | 180.0° |
| C19 | C20 | C21 | H4 | 89.1° | 90.0° |
| C19 | C20 | C21 | H5 | 30.8° | 150.0° |
| C19 | C20 | C21 | H6 | 150.8° | 29.9° |
| C19 | C20 | C22 | H7 | 179.2° | 180.0° |
| C16 | N15 | N23 | C24 | 179.3° | 179.8° |
| N15 | C16 | C17 | C18 | 177.7° | 179.7° |
| N15 | C16 | C17 | H1 | 2.3° | 0.4° |
| N15 | C16 | C22 | H7 | 2.3° | 0.3° |
| N23 | N15 | C16 | C17 | 10.0° | 179.8° |
| N15 | N23 | C24 | N25 | 178.1° | 179.9° |
| C16 | C17 | C18 | C19 | 0.8° | 0.0° |
| C16 | C17 | C18 | H1 | 180.0° | 179.9° |
| C16 | C17 | C18 | H2 | 179.2° | 180.0° |
| C17 | C16 | C22 | H7 | 179.4° | 180.0° |
| N23 | C24 | N25 | H19 | 0.0° | 155.3° |
| N23 | C24 | N25 | H20 | 120.0° | 24.7° |
| C24 | N25 | H19 | H20 | 120.0° | 180.0° |
| C19 | C18 | C17 | H2 | 180.0° | 180.0° |
| C19 | C18 | C17 | H1 | 179.2° | 179.9° |
| C17 | C18 | C19 | H3 | 179.0° | 180.0° |
| H1 | C17 | C18 | H2 | 0.8° | 0.1° |
| H2 | C18 | C19 | H3 | 0.9° | 0.0° |
| H4 | C21 | H5 | H6 | 120.0° | 120.0° |
| H8 | C01 | H9 | H10 | 120.0° | 120.0° |
| H11 | C04 | C05 | H12 | 0.6° | 0.0° |
| H12 | C05 | C06 | H13 | 0.7° | 0.0° |
| H13 | C06 | C07 | H14 | 0.8° | 0.0° |
| H15 | C09 | N10 | H17 | 24.3° | 120.0° |
| H16 | C09 | N10 | H17 | 143.9° | 120.0° |
