KEY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O | sing | 1.43Å | 1.43Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| O | C9 | sing | 1.36Å | 1.37Å | |
| C9 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| N5 | C17 | doub | 1.30Å | 1.32Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| C17 | C15 | sing | 1.46Å | 1.42Å | Aromatic |
| N4 | C16 | sing | 1.36Å | 1.35Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.74Å | |
| C16 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C2 | sing | 1.41Å | 1.41Å | |
| N2 | C11 | sing | 1.35Å | 1.38Å | |
| C12 | C11 | sing | 1.47Å | 1.50Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.37Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.36Å | Aromatic |
| C11 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | N | sing | 1.36Å | 1.34Å | Aromatic |
| N | C | sing | 1.47Å | 1.46Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O | C9 | 118.2° | 116.9° |
| O | C10 | H5 | 109.5° | 109.4° |
| O | C10 | H6 | 109.5° | 109.5° |
| O | C10 | H7 | 109.5° | 109.5° |
| C9 | C8 | C7 | 120.1° | 120.1° |
| C8 | C9 | O | 123.5° | 120.2° |
| C8 | C9 | C4 | 120.6° | 119.8° |
| C9 | C8 | H4 | 120.0° | 119.9° |
| C8 | C7 | C6 | 119.2° | 120.2° |
| C8 | C7 | H3 | 120.4° | 119.8° |
| C7 | C8 | H4 | 120.0° | 120.0° |
| O | C9 | C4 | 115.8° | 120.0° |
| C9 | C4 | C3 | 122.9° | 120.2° |
| C9 | C4 | C5 | 118.6° | 119.7° |
| C7 | C6 | C5 | 121.7° | 120.3° |
| C7 | C6 | CL | 119.3° | 119.8° |
| C6 | C7 | H3 | 120.4° | 119.9° |
| C17 | N5 | N4 | 106.2° | 110.1° |
| N5 | C17 | C15 | 111.5° | 107.6° |
| N5 | C17 | H11 | 124.2° | 126.2° |
| N5 | N4 | C16 | 111.6° | 109.2° |
| N5 | N4 | H10 | 124.2° | 125.4° |
| C17 | C15 | C16 | 104.0° | 106.1° |
| C17 | C15 | C14 | 142.2° | 134.8° |
| C15 | C17 | H11 | 124.2° | 126.2° |
| N4 | C16 | C15 | 106.7° | 106.9° |
| N4 | C16 | C12 | 131.1° | 134.9° |
| C16 | N4 | H10 | 124.2° | 125.4° |
| C16 | C15 | C14 | 113.8° | 119.1° |
| C15 | C16 | C12 | 122.3° | 118.1° |
| C15 | C14 | N3 | 126.5° | 120.5° |
| C15 | C14 | H1 | 116.8° | 119.7° |
| C3 | C4 | C5 | 118.3° | 120.1° |
| C4 | C3 | C2 | 129.4° | 126.0° |
| C4 | C3 | N1 | 118.7° | 126.0° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C5 | H2 | 120.1° | 120.0° |
| C5 | C6 | CL | 118.9° | 119.9° |
| C6 | C5 | H2 | 120.1° | 120.1° |
| C16 | C12 | C11 | 123.4° | 120.8° |
| C16 | C12 | C13 | 116.3° | 118.5° |
| C14 | N3 | C13 | 117.5° | 122.6° |
| N3 | C14 | H1 | 116.8° | 119.8° |
| C2 | C3 | N1 | 111.4° | 108.1° |
| C3 | C2 | N2 | 123.9° | 126.1° |
| C3 | C2 | C1 | 105.6° | 107.8° |
| C3 | N1 | N | 103.9° | 108.3° |
| C2 | N2 | C11 | 127.6° | 120.0° |
| N2 | C2 | C1 | 130.4° | 126.1° |
| C2 | N2 | H9 | 116.2° | 120.0° |
| N2 | C11 | C12 | 116.4° | 120.0° |
| N2 | C11 | O1 | 123.0° | 120.0° |
| C11 | N2 | H9 | 116.2° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.8° |
| C12 | C11 | O1 | 120.6° | 120.0° |
| C12 | C13 | N3 | 123.6° | 121.3° |
| C12 | C13 | H8 | 118.2° | 119.3° |
| N3 | C13 | H8 | 118.2° | 119.4° |
| C2 | C1 | N | 106.0° | 107.8° |
| C2 | C1 | H12 | 127.0° | 126.1° |
| N1 | N | C1 | 113.0° | 108.1° |
| N1 | N | C | 119.4° | 125.9° |
| C1 | N | C | 127.6° | 126.0° |
| N | C1 | H12 | 127.0° | 126.1° |
| N | C | H13 | 109.5° | 109.5° |
| N | C | H14 | 109.5° | 109.4° |
| N | C | H15 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.4° |
| H5 | C10 | H7 | 109.4° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H13 | C | H14 | 109.4° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O | C9 | C8 | 4.3° | 0.0° |
| C10 | O | C9 | C4 | 178.0° | 179.5° |
| O | C10 | H5 | H6 | 120.0° | 119.9° |
| O | C10 | H5 | H7 | 120.0° | 120.0° |
| O | C10 | H6 | H7 | 120.0° | 120.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.5° |
| C8 | C9 | O | C4 | 177.7° | 179.5° |
| C9 | C8 | C7 | C6 | 0.6° | 0.2° |
| C8 | C9 | C4 | C3 | 173.9° | 179.8° |
| C8 | C9 | C4 | C5 | 0.9° | 0.5° |
| C9 | C8 | C7 | H3 | 179.4° | 179.7° |
| C7 | C8 | C9 | O | 177.9° | 180.0° |
| C7 | C8 | C9 | C4 | 0.3° | 0.5° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.1° |
| C8 | C7 | C6 | CL | 177.2° | 180.0° |
| O | C9 | C4 | C3 | 8.4° | 0.3° |
| O | C9 | C4 | C5 | 176.8° | 179.9° |
| O | C9 | C8 | H4 | 2.1° | 0.5° |
| C9 | O | C10 | H5 | 180.0° | 179.9° |
| C9 | O | C10 | H6 | 60.0° | 60.0° |
| C9 | O | C10 | H7 | 60.0° | 60.0° |
| C9 | C4 | C3 | C5 | 174.8° | 179.7° |
| C9 | C4 | C5 | C6 | 1.8° | 0.3° |
| C9 | C4 | C3 | C2 | 54.6° | 132.5° |
| C9 | C4 | C3 | N1 | 116.8° | 47.5° |
| C9 | C4 | C5 | H2 | 178.2° | 179.8° |
| C4 | C9 | C8 | H4 | 179.7° | 180.0° |
| C7 | C6 | C5 | C4 | 1.6° | 0.0° |
| C7 | C6 | C5 | CL | 177.6° | 179.9° |
| C7 | C6 | C5 | H2 | 178.4° | 179.9° |
| C6 | C7 | C8 | H4 | 179.4° | 179.7° |
| N5 | C17 | C15 | H11 | 180.0° | 178.9° |
| C17 | N5 | N4 | C16 | 0.2° | 1.1° |
| N5 | C17 | C15 | C16 | 0.9° | 0.6° |
| N5 | C17 | C15 | C14 | 178.4° | 179.5° |
| C17 | N5 | N4 | H10 | 179.9° | 178.8° |
| N4 | N5 | C17 | C15 | 0.7° | 1.0° |
| N5 | N4 | C16 | H10 | 180.0° | 179.9° |
| N5 | N4 | C16 | C15 | 0.4° | 0.6° |
| N5 | N4 | C16 | C12 | 179.6° | 179.9° |
| N4 | N5 | C17 | H11 | 179.3° | 180.0° |
| C17 | C15 | C16 | N4 | 0.8° | 0.0° |
| C17 | C15 | C16 | C14 | 179.6° | 179.9° |
| C17 | C15 | C16 | C12 | 179.9° | 179.5° |
| C17 | C15 | C14 | N3 | 179.5° | 180.0° |
| C17 | C15 | C14 | H1 | 0.5° | 0.4° |
| N4 | C16 | C15 | C12 | 179.3° | 179.4° |
| N4 | C16 | C15 | C14 | 178.8° | 179.9° |
| N4 | C16 | C12 | C11 | 6.3° | 0.1° |
| N4 | C16 | C12 | C13 | 179.2° | 180.0° |
| C16 | C15 | C14 | N3 | 0.1° | 0.1° |
| C15 | C16 | C12 | C11 | 174.6° | 179.3° |
| C15 | C16 | C12 | C13 | 0.1° | 0.7° |
| C16 | C15 | C14 | H1 | 179.9° | 179.7° |
| C15 | C16 | N4 | H10 | 179.6° | 179.3° |
| C16 | C15 | C17 | H11 | 179.0° | 179.6° |
| C14 | C15 | C16 | C12 | 0.5° | 0.5° |
| C15 | C14 | N3 | H1 | 180.0° | 179.6° |
| C15 | C14 | N3 | C13 | 0.8° | 0.3° |
| C14 | C15 | C17 | H11 | 1.6° | 0.5° |
| C3 | C4 | C5 | C6 | 173.2° | 180.0° |
| C4 | C3 | C2 | N1 | 172.0° | 180.0° |
| C4 | C3 | C2 | N2 | 12.5° | 0.0° |
| C4 | C3 | C2 | C1 | 169.7° | 180.0° |
| C4 | C3 | N1 | N | 171.4° | 180.0° |
| C3 | C4 | C5 | H2 | 6.8° | 0.1° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL | 176.0° | 179.9° |
| C5 | C4 | C3 | C2 | 130.5° | 47.2° |
| C5 | C4 | C3 | N1 | 58.0° | 132.8° |
| C5 | C6 | C7 | H3 | 179.7° | 180.0° |
| CL | C6 | C5 | H2 | 4.0° | 0.0° |
| CL | C6 | C7 | H3 | 2.7° | 0.1° |
| C16 | C12 | C11 | N2 | 5.7° | 180.0° |
| C16 | C12 | C11 | C13 | 174.3° | 179.9° |
| C16 | C12 | C13 | N3 | 1.2° | 0.5° |
| C16 | C12 | C11 | O1 | 174.9° | 0.1° |
| C16 | C12 | C13 | H8 | 178.8° | 180.0° |
| C12 | C16 | N4 | H10 | 0.4° | 0.0° |
| C14 | N3 | C13 | C12 | 1.5° | 0.1° |
| C14 | N3 | C13 | H8 | 178.5° | 179.5° |
| C3 | C2 | N2 | C1 | 177.1° | 180.0° |
| C3 | C2 | N2 | C11 | 174.3° | 173.9° |
| C2 | C3 | N1 | N | 1.6° | 0.0° |
| C3 | C2 | C1 | N | 1.9° | 0.0° |
| C3 | C2 | N2 | H9 | 5.7° | 6.0° |
| C3 | C2 | C1 | H12 | 178.1° | 179.9° |
| N1 | C3 | C2 | N2 | 175.5° | 180.0° |
| N1 | C3 | C2 | C1 | 2.2° | 0.0° |
| C3 | N1 | N | C1 | 0.3° | 0.0° |
| C3 | N1 | N | C | 178.6° | 179.9° |
| C2 | N2 | C11 | H9 | 180.0° | 179.9° |
| C2 | N2 | C11 | C12 | 176.8° | 180.0° |
| C2 | N2 | C11 | O1 | 3.8° | 0.1° |
| N2 | C2 | C1 | N | 175.6° | 180.0° |
| N2 | C2 | C1 | H12 | 4.4° | 0.1° |
| N2 | C11 | C12 | O1 | 179.4° | 179.9° |
| N2 | C11 | C12 | C13 | 180.0° | 0.1° |
| C11 | N2 | C2 | C1 | 2.8° | 6.1° |
| C11 | C12 | C13 | N3 | 175.9° | 179.6° |
| C11 | C12 | C13 | H8 | 4.1° | 0.0° |
| C12 | C11 | N2 | H9 | 3.2° | 0.1° |
| C12 | C13 | N3 | H8 | 180.0° | 179.5° |
| C13 | C12 | C11 | O1 | 0.6° | 180.0° |
| C13 | N3 | C14 | H1 | 179.2° | 180.0° |
| C2 | C1 | N | N1 | 1.0° | 0.0° |
| C2 | C1 | N | H12 | 180.0° | 179.9° |
| C2 | C1 | N | C | 177.1° | 179.9° |
| C1 | C2 | N2 | H9 | 177.2° | 174.0° |
| N1 | N | C1 | C | 178.1° | 179.9° |
| N1 | N | C1 | H12 | 179.0° | 179.9° |
| N1 | N | C | H13 | 0.0° | 90.0° |
| N1 | N | C | H14 | 120.0° | 150.0° |
| N1 | N | C | H15 | 120.0° | 30.1° |
| O1 | C11 | N2 | H9 | 176.2° | 180.0° |
| C1 | N | C | H13 | 178.0° | 89.9° |
| C1 | N | C | H14 | 58.0° | 30.1° |
| C1 | N | C | H15 | 62.0° | 150.0° |
| C | N | C1 | H12 | 3.0° | 0.0° |
| N | C | H13 | H14 | 120.0° | 119.9° |
| N | C | H13 | H15 | 120.0° | 120.0° |
| N | C | H14 | H15 | 120.0° | 119.9° |
| H3 | C7 | C8 | H4 | 0.6° | 0.3° |
| H5 | C10 | H6 | H7 | 119.9° | 120.1° |
| H13 | C | H14 | H15 | 120.0° | 120.1° |
