51O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N7 | sing | 1.47Å | 1.46Å | |
| O4 | C15 | doub | 1.22Å | 1.21Å | |
| N7 | C15 | sing | 1.34Å | 1.39Å | |
| N7 | C16 | sing | 1.35Å | 1.38Å | |
| C15 | N8 | sing | 1.35Å | 1.39Å | |
| O3 | C16 | doub | 1.22Å | 1.22Å | |
| C16 | C13 | sing | 1.41Å | 1.39Å | |
| C18 | N8 | sing | 1.47Å | 1.46Å | |
| N8 | C14 | sing | 1.39Å | 1.40Å | |
| C13 | C14 | doub | 1.39Å | 1.35Å | Aromatic |
| C13 | N5 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | N6 | sing | 1.34Å | 1.41Å | Aromatic |
| N5 | C11 | sing | 1.46Å | 1.45Å | |
| N5 | C10 | sing | 1.35Å | 1.33Å | Aromatic |
| N6 | C12 | sing | 1.46Å | 1.46Å | |
| N6 | C10 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | AU | sing | 2.15Å | 2.02Å | |
| AU | C1 | sing | 2.15Å | 2.03Å | |
| C1 | N2 | sing | 1.35Å | 1.34Å | Aromatic |
| C1 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C4 | sing | 1.34Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | |
| C4 | N4 | sing | 1.39Å | 1.39Å | |
| O1 | C6 | doub | 1.22Å | 1.22Å | |
| C6 | N3 | sing | 1.35Å | 1.39Å | |
| N4 | C8 | sing | 1.47Å | 1.47Å | |
| N4 | C7 | sing | 1.35Å | 1.39Å | |
| N3 | C7 | sing | 1.34Å | 1.40Å | |
| N3 | C9 | sing | 1.46Å | 1.46Å | |
| C7 | O2 | doub | 1.22Å | 1.22Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N7 | C15 | 122.0° | 119.5° |
| C17 | N7 | C16 | 119.6° | 119.5° |
| N7 | C17 | H1 | 109.5° | 109.5° |
| N7 | C17 | H2 | 109.4° | 109.5° |
| N7 | C17 | H3 | 109.5° | 109.5° |
| O4 | C15 | N7 | 120.2° | 119.2° |
| O4 | C15 | N8 | 119.1° | 119.2° |
| C15 | N7 | C16 | 118.4° | 121.0° |
| N7 | C15 | N8 | 120.7° | 121.7° |
| N7 | C16 | O3 | 119.4° | 120.4° |
| N7 | C16 | C13 | 119.8° | 119.3° |
| C15 | N8 | C18 | 117.8° | 120.0° |
| C15 | N8 | C14 | 120.0° | 120.1° |
| O3 | C16 | C13 | 120.8° | 120.4° |
| C16 | C13 | C14 | 122.7° | 119.1° |
| C16 | C13 | N5 | 130.6° | 134.6° |
| C18 | N8 | C14 | 122.3° | 119.9° |
| N8 | C18 | H7 | 109.5° | 109.5° |
| N8 | C18 | H8 | 109.5° | 109.4° |
| N8 | C18 | H9 | 109.5° | 109.5° |
| N8 | C14 | C13 | 118.4° | 118.9° |
| N8 | C14 | N6 | 134.7° | 133.9° |
| C14 | C13 | N5 | 106.7° | 106.3° |
| C13 | C14 | N6 | 106.9° | 107.2° |
| C13 | N5 | C11 | 124.0° | 126.5° |
| C13 | N5 | C10 | 110.2° | 107.0° |
| C14 | N6 | C12 | 125.4° | 125.1° |
| C14 | N6 | C10 | 108.2° | 109.8° |
| C11 | N5 | C10 | 125.8° | 126.5° |
| N5 | C11 | H4 | 109.5° | 109.5° |
| N5 | C11 | H5 | 109.5° | 109.5° |
| N5 | C11 | H6 | 109.4° | 109.5° |
| N5 | C10 | N6 | 108.0° | 109.7° |
| N5 | C10 | AU | 125.3° | 125.1° |
| C12 | N6 | C10 | 126.4° | 125.1° |
| N6 | C12 | H10 | 109.5° | 109.5° |
| N6 | C12 | H11 | 109.5° | 109.5° |
| N6 | C12 | H12 | 109.5° | 109.5° |
| N6 | C10 | AU | 126.7° | 125.2° |
| C10 | AU | C1 | 179.6° | 180.0° |
| AU | C1 | N2 | 124.7° | 125.1° |
| AU | C1 | N1 | 129.1° | 125.2° |
| N2 | C1 | N1 | 106.2° | 109.7° |
| C1 | N2 | C3 | 123.8° | 126.5° |
| C1 | N2 | C5 | 111.2° | 107.0° |
| C1 | N1 | C2 | 127.9° | 125.1° |
| C1 | N1 | C4 | 109.4° | 109.8° |
| C3 | N2 | C5 | 125.0° | 126.5° |
| N2 | C3 | H13 | 109.5° | 109.5° |
| N2 | C3 | H14 | 109.5° | 109.5° |
| N2 | C3 | H15 | 109.5° | 109.5° |
| N2 | C5 | C4 | 105.5° | 106.3° |
| N2 | C5 | C6 | 133.6° | 134.6° |
| C2 | N1 | C4 | 122.6° | 125.1° |
| N1 | C2 | H16 | 109.5° | 109.5° |
| N1 | C2 | H17 | 109.5° | 109.5° |
| N1 | C2 | H18 | 109.5° | 109.5° |
| N1 | C4 | C5 | 107.6° | 107.2° |
| N1 | C4 | N4 | 131.8° | 133.9° |
| C4 | C5 | C6 | 120.9° | 119.1° |
| C5 | C4 | N4 | 120.5° | 118.9° |
| C5 | C6 | O1 | 122.5° | 120.4° |
| C5 | C6 | N3 | 119.5° | 119.3° |
| C4 | N4 | C8 | 120.5° | 119.9° |
| C4 | N4 | C7 | 119.9° | 120.1° |
| O1 | C6 | N3 | 118.0° | 120.4° |
| C6 | N3 | C7 | 119.3° | 121.0° |
| C6 | N3 | C9 | 120.1° | 119.5° |
| C8 | N4 | C7 | 119.6° | 120.0° |
| N4 | C8 | H19 | 109.5° | 109.5° |
| N4 | C8 | H20 | 109.5° | 109.5° |
| N4 | C8 | H21 | 109.5° | 109.5° |
| N4 | C7 | N3 | 119.9° | 121.7° |
| N4 | C7 | O2 | 120.1° | 119.2° |
| C7 | N3 | C9 | 120.6° | 119.5° |
| N3 | C7 | O2 | 120.0° | 119.2° |
| N3 | C9 | H22 | 109.5° | 109.5° |
| N3 | C9 | H23 | 109.5° | 109.5° |
| N3 | C9 | H24 | 109.5° | 109.5° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H1 | C17 | H3 | 109.4° | 109.4° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.4° |
| H4 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H7 | C18 | H9 | 109.4° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.4° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H10 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.4° | 109.4° |
| H13 | C3 | H14 | 109.4° | 109.5° |
| H13 | C3 | H15 | 109.5° | 109.4° |
| H14 | C3 | H15 | 109.5° | 109.5° |
| H16 | C2 | H17 | 109.4° | 109.5° |
| H16 | C2 | H18 | 109.5° | 109.4° |
| H17 | C2 | H18 | 109.4° | 109.4° |
| H19 | C8 | H20 | 109.5° | 109.5° |
| H19 | C8 | H21 | 109.5° | 109.4° |
| H20 | C8 | H21 | 109.4° | 109.5° |
| H22 | C9 | H23 | 109.5° | 109.4° |
| H22 | C9 | H24 | 109.5° | 109.5° |
| H23 | C9 | H24 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | N7 | C15 | O4 | 0.2° | 0.0° |
| C17 | N7 | C15 | C16 | 180.0° | 180.0° |
| C17 | N7 | C15 | N8 | 179.7° | 179.7° |
| C17 | N7 | C16 | O3 | 0.3° | 0.1° |
| C17 | N7 | C16 | C13 | 179.9° | 180.0° |
| N7 | C17 | H1 | H2 | 120.0° | 120.0° |
| N7 | C17 | H1 | H3 | 120.0° | 120.0° |
| N7 | C17 | H2 | H3 | 120.0° | 120.0° |
| O4 | C15 | N7 | N8 | 179.9° | 179.8° |
| O4 | C15 | N7 | C16 | 179.8° | 180.0° |
| O4 | C15 | N8 | C18 | 0.7° | 0.0° |
| O4 | C15 | N8 | C14 | 179.9° | 179.7° |
| C15 | N7 | C16 | O3 | 179.7° | 179.9° |
| C15 | N7 | C16 | C13 | 0.0° | 0.0° |
| N7 | C15 | N8 | C18 | 179.4° | 179.8° |
| N7 | C15 | N8 | C14 | 0.2° | 0.5° |
| C15 | N7 | C17 | H1 | 180.0° | 0.0° |
| C15 | N7 | C17 | H2 | 60.0° | 120.0° |
| C15 | N7 | C17 | H3 | 60.0° | 120.0° |
| C16 | N7 | C15 | N8 | 0.2° | 0.3° |
| N7 | C16 | O3 | C13 | 179.7° | 179.9° |
| N7 | C16 | C13 | C14 | 0.2° | 0.0° |
| N7 | C16 | C13 | N5 | 179.9° | 180.0° |
| C16 | N7 | C17 | H1 | 0.0° | 180.0° |
| C16 | N7 | C17 | H2 | 120.0° | 60.0° |
| C16 | N7 | C17 | H3 | 120.0° | 60.0° |
| C15 | N8 | C18 | C14 | 179.2° | 179.7° |
| C15 | N8 | C14 | C13 | 0.0° | 0.6° |
| C15 | N8 | C14 | N6 | 179.9° | 179.8° |
| C15 | N8 | C18 | H7 | 180.0° | 0.0° |
| C15 | N8 | C18 | H8 | 60.0° | 120.0° |
| C15 | N8 | C18 | H9 | 60.0° | 120.0° |
| O3 | C16 | C13 | C14 | 179.9° | 180.0° |
| O3 | C16 | C13 | N5 | 0.4° | 0.1° |
| C16 | C13 | C14 | N8 | 0.2° | 0.3° |
| C16 | C13 | C14 | N5 | 179.8° | 180.0° |
| C16 | C13 | C14 | N6 | 179.8° | 180.0° |
| C16 | C13 | N5 | C11 | 0.1° | 0.0° |
| C16 | C13 | N5 | C10 | 180.0° | 180.0° |
| C18 | N8 | C14 | C13 | 179.1° | 179.7° |
| C18 | N8 | C14 | N6 | 0.8° | 0.1° |
| N8 | C18 | H7 | H8 | 120.0° | 120.0° |
| N8 | C18 | H7 | H9 | 120.0° | 120.0° |
| N8 | C18 | H8 | H9 | 120.0° | 120.0° |
| N8 | C14 | C13 | N6 | 179.9° | 179.7° |
| N8 | C14 | C13 | N5 | 180.0° | 179.7° |
| N8 | C14 | N6 | C12 | 0.2° | 0.3° |
| N8 | C14 | N6 | C10 | 179.8° | 179.6° |
| C14 | N8 | C18 | H7 | 0.8° | 179.7° |
| C14 | N8 | C18 | H8 | 120.8° | 59.7° |
| C14 | N8 | C18 | H9 | 119.2° | 60.3° |
| C14 | C13 | N5 | C11 | 179.8° | 180.0° |
| C14 | C13 | N5 | C10 | 0.2° | 0.0° |
| C13 | C14 | N6 | C12 | 179.7° | 180.0° |
| C13 | C14 | N6 | C10 | 0.1° | 0.0° |
| N5 | C13 | C14 | N6 | 0.1° | 0.0° |
| C13 | N5 | C11 | C10 | 180.0° | 180.0° |
| C13 | N5 | C10 | N6 | 0.3° | 0.0° |
| C13 | N5 | C10 | AU | 179.7° | 180.0° |
| C13 | N5 | C11 | H4 | 180.0° | 90.0° |
| C13 | N5 | C11 | H5 | 60.0° | 150.0° |
| C13 | N5 | C11 | H6 | 60.0° | 30.0° |
| C14 | N6 | C10 | N5 | 0.2° | 0.0° |
| C14 | N6 | C12 | C10 | 179.6° | 179.9° |
| C14 | N6 | C10 | AU | 179.6° | 180.0° |
| C14 | N6 | C12 | H10 | 180.0° | 90.1° |
| C14 | N6 | C12 | H11 | 60.0° | 150.0° |
| C14 | N6 | C12 | H12 | 60.0° | 30.0° |
| C11 | N5 | C10 | N6 | 179.8° | 180.0° |
| C11 | N5 | C10 | AU | 0.4° | 0.0° |
| N5 | C11 | H4 | H5 | 120.0° | 120.0° |
| N5 | C11 | H4 | H6 | 120.0° | 120.0° |
| N5 | C11 | H5 | H6 | 120.0° | 120.0° |
| N5 | C10 | N6 | C12 | 179.9° | 180.0° |
| N5 | C10 | N6 | AU | 179.4° | 180.0° |
| N5 | C10 | AU | C1 | 11.3° | 89.9° |
| C10 | N5 | C11 | H4 | 0.1° | 90.0° |
| C10 | N5 | C11 | H5 | 120.0° | 30.0° |
| C10 | N5 | C11 | H6 | 120.1° | 150.0° |
| C12 | N6 | C10 | AU | 0.7° | 0.1° |
| N6 | C12 | H10 | H11 | 120.0° | 120.0° |
| N6 | C12 | H10 | H12 | 120.0° | 120.0° |
| N6 | C12 | H11 | H12 | 120.0° | 120.0° |
| N6 | C10 | AU | C1 | 168.0° | 90.1° |
| C10 | N6 | C12 | H10 | 0.4° | 90.0° |
| C10 | N6 | C12 | H11 | 120.4° | 30.0° |
| C10 | N6 | C12 | H12 | 119.6° | 149.9° |
| C10 | AU | C1 | N2 | 10.7° | 90.1° |
| C10 | AU | C1 | N1 | 168.4° | 90.3° |
| AU | C1 | N2 | N1 | 179.2° | 179.7° |
| AU | C1 | N2 | C3 | 0.2° | 0.0° |
| AU | C1 | N2 | C5 | 179.6° | 180.0° |
| AU | C1 | N1 | C2 | 0.3° | 0.1° |
| AU | C1 | N1 | C4 | 179.9° | 179.9° |
| C1 | N2 | C3 | C5 | 179.3° | 180.0° |
| N2 | C1 | N1 | C2 | 179.5° | 179.7° |
| N2 | C1 | N1 | C4 | 0.9° | 0.4° |
| C1 | N2 | C5 | C4 | 1.0° | 0.0° |
| C1 | N2 | C5 | C6 | 179.8° | 180.0° |
| C1 | N2 | C3 | H13 | 180.0° | 90.0° |
| C1 | N2 | C3 | H14 | 60.0° | 150.0° |
| C1 | N2 | C3 | H15 | 60.0° | 29.9° |
| N1 | C1 | N2 | C3 | 179.5° | 179.7° |
| N1 | C1 | N2 | C5 | 1.1° | 0.3° |
| C1 | N1 | C2 | C4 | 179.6° | 179.8° |
| C1 | N1 | C4 | C5 | 0.3° | 0.4° |
| C1 | N1 | C4 | N4 | 178.7° | 179.8° |
| C1 | N1 | C2 | H16 | 180.0° | 97.5° |
| C1 | N1 | C2 | H17 | 60.0° | 142.4° |
| C1 | N1 | C2 | H18 | 60.0° | 22.4° |
| C3 | N2 | C5 | C4 | 179.6° | 180.0° |
| C3 | N2 | C5 | C6 | 0.4° | 0.0° |
| N2 | C3 | H13 | H14 | 120.0° | 120.0° |
| N2 | C3 | H13 | H15 | 120.0° | 120.0° |
| N2 | C3 | H14 | H15 | 120.0° | 120.0° |
| N2 | C5 | C4 | N1 | 0.4° | 0.2° |
| N2 | C5 | C4 | C6 | 179.4° | 180.0° |
| N2 | C5 | C4 | N4 | 179.6° | 180.0° |
| N2 | C5 | C6 | O1 | 0.2° | 0.0° |
| N2 | C5 | C6 | N3 | 179.8° | 179.9° |
| C5 | N2 | C3 | H13 | 0.7° | 90.0° |
| C5 | N2 | C3 | H14 | 119.3° | 30.0° |
| C5 | N2 | C3 | H15 | 120.7° | 150.1° |
| C2 | N1 | C4 | C5 | 180.0° | 179.8° |
| C2 | N1 | C4 | N4 | 0.9° | 0.0° |
| N1 | C2 | H16 | H17 | 120.0° | 120.1° |
| N1 | C2 | H16 | H18 | 120.0° | 120.0° |
| N1 | C2 | H17 | H18 | 120.0° | 120.0° |
| N1 | C4 | C5 | N4 | 179.2° | 179.8° |
| N1 | C4 | C5 | C6 | 179.8° | 179.7° |
| N1 | C4 | N4 | C8 | 1.1° | 0.3° |
| N1 | C4 | N4 | C7 | 179.9° | 179.7° |
| C4 | N1 | C2 | H16 | 0.4° | 82.3° |
| C4 | N1 | C2 | H17 | 120.4° | 37.8° |
| C4 | N1 | C2 | H18 | 119.6° | 157.8° |
| C4 | C5 | C6 | O1 | 179.4° | 180.0° |
| C4 | C5 | C6 | N3 | 1.0° | 0.1° |
| C5 | C4 | N4 | C8 | 180.0° | 180.0° |
| C5 | C4 | N4 | C7 | 1.0° | 0.0° |
| C6 | C5 | C4 | N4 | 1.1° | 0.0° |
| C5 | C6 | O1 | N3 | 179.6° | 179.9° |
| C5 | C6 | N3 | C7 | 0.9° | 0.1° |
| C5 | C6 | N3 | C9 | 179.2° | 180.0° |
| C4 | N4 | C8 | C7 | 179.0° | 180.0° |
| C4 | N4 | C7 | N3 | 0.9° | 0.0° |
| C4 | N4 | C7 | O2 | 179.9° | 180.0° |
| C4 | N4 | C8 | H19 | 180.0° | 84.1° |
| C4 | N4 | C8 | H20 | 60.0° | 155.8° |
| C4 | N4 | C8 | H21 | 60.0° | 35.8° |
| O1 | C6 | N3 | C7 | 179.5° | 180.0° |
| O1 | C6 | N3 | C9 | 0.4° | 0.1° |
| C6 | N3 | C7 | N4 | 0.8° | 0.0° |
| C6 | N3 | C7 | C9 | 179.9° | 179.9° |
| C6 | N3 | C7 | O2 | 179.9° | 180.0° |
| C6 | N3 | C9 | H22 | 180.0° | 179.9° |
| C6 | N3 | C9 | H23 | 60.0° | 60.1° |
| C6 | N3 | C9 | H24 | 60.0° | 59.9° |
| C8 | N4 | C7 | N3 | 179.9° | 180.0° |
| C8 | N4 | C7 | O2 | 0.9° | 0.0° |
| N4 | C8 | H19 | H20 | 120.0° | 120.1° |
| N4 | C8 | H19 | H21 | 120.0° | 120.0° |
| N4 | C8 | H20 | H21 | 120.0° | 120.0° |
| N4 | C7 | N3 | O2 | 179.3° | 180.0° |
| N4 | C7 | N3 | C9 | 179.3° | 180.0° |
| C7 | N4 | C8 | H19 | 1.0° | 95.8° |
| C7 | N4 | C8 | H20 | 119.0° | 24.2° |
| C7 | N4 | C8 | H21 | 121.0° | 144.2° |
| C7 | N3 | C9 | H22 | 0.1° | 0.0° |
| C7 | N3 | C9 | H23 | 120.1° | 120.0° |
| C7 | N3 | C9 | H24 | 119.9° | 120.0° |
| C9 | N3 | C7 | O2 | 0.0° | 0.1° |
| N3 | C9 | H22 | H23 | 120.0° | 120.0° |
| N3 | C9 | H22 | H24 | 120.0° | 120.1° |
| N3 | C9 | H23 | H24 | 120.0° | 120.0° |
| H1 | C17 | H2 | H3 | 120.0° | 120.0° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H7 | C18 | H8 | H9 | 120.0° | 120.0° |
| H10 | C12 | H11 | H12 | 120.0° | 120.0° |
| H13 | C3 | H14 | H15 | 120.0° | 120.0° |
| H16 | C2 | H17 | H18 | 120.0° | 120.0° |
| H19 | C8 | H20 | H21 | 120.0° | 119.9° |
| H22 | C9 | H23 | H24 | 120.0° | 119.9° |
