9ZV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | N | sing | 1.36Å | 1.41Å | |
| C5 | C10 | sing | 1.47Å | 1.46Å | |
| N | C3 | doub | 1.30Å | 1.29Å | |
| C10 | N1 | doub | 1.32Å | 1.34Å | |
| C10 | N3 | sing | 1.37Å | 1.39Å | |
| N1 | C11 | sing | 1.34Å | 1.34Å | |
| C3 | N3 | sing | 1.37Å | 1.39Å | |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| O1 | C | doub | 1.21Å | 1.24Å | |
| N3 | N2 | sing | 1.40Å | 1.36Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C11 | O2 | doub | 1.22Å | 1.25Å | |
| C11 | C12 | sing | 1.47Å | 1.48Å | |
| C | O | sing | 1.34Å | 1.31Å | |
| N2 | C12 | doub | 1.30Å | 1.29Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| O | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 120.7° | 120.8° |
| C8 | C7 | C6 | 120.1° | 120.6° |
| C7 | C8 | H5 | 119.7° | 119.6° |
| C8 | C7 | H12 | 119.9° | 119.7° |
| C8 | C9 | C4 | 120.3° | 119.7° |
| C8 | C9 | H4 | 119.8° | 120.1° |
| C9 | C8 | H5 | 119.7° | 119.6° |
| C7 | C6 | C5 | 119.8° | 119.5° |
| C7 | C6 | H11 | 120.1° | 120.2° |
| C6 | C7 | H12 | 120.0° | 119.7° |
| C9 | C4 | C5 | 119.2° | 119.3° |
| C9 | C4 | N | 117.9° | 121.6° |
| C4 | C9 | H4 | 119.9° | 120.2° |
| C6 | C5 | C4 | 119.9° | 120.1° |
| C6 | C5 | C10 | 122.4° | 122.0° |
| C5 | C6 | H11 | 120.1° | 120.3° |
| C5 | C4 | N | 123.0° | 119.2° |
| C4 | C5 | C10 | 117.7° | 117.9° |
| C4 | N | C3 | 117.5° | 122.1° |
| C5 | C10 | N1 | 120.0° | 120.9° |
| C5 | C10 | N3 | 115.8° | 117.7° |
| N | C3 | N3 | 123.9° | 123.2° |
| N | C3 | C2 | 120.4° | 118.4° |
| N1 | C10 | N3 | 124.2° | 121.5° |
| C10 | N1 | C11 | 117.4° | 120.5° |
| C10 | N3 | C3 | 122.1° | 120.0° |
| C10 | N3 | N2 | 118.9° | 119.9° |
| N1 | C11 | O2 | 121.6° | 120.3° |
| N1 | C11 | C12 | 117.6° | 119.4° |
| N3 | C3 | C2 | 115.6° | 118.4° |
| C3 | N3 | N2 | 118.7° | 120.1° |
| C3 | C2 | C1 | 115.7° | 109.5° |
| C3 | C2 | H9 | 107.9° | 109.5° |
| C3 | C2 | H10 | 107.9° | 109.4° |
| O1 | C | C1 | 122.6° | 120.0° |
| O1 | C | O | 122.6° | 120.0° |
| N3 | N2 | C12 | 118.2° | 119.6° |
| C | C1 | C2 | 116.6° | 109.5° |
| C1 | C | O | 114.8° | 120.0° |
| C | C1 | H7 | 107.7° | 109.5° |
| C | C1 | H8 | 107.6° | 109.5° |
| C2 | C1 | H7 | 107.6° | 109.4° |
| C2 | C1 | H8 | 107.7° | 109.5° |
| C1 | C2 | H9 | 107.9° | 109.5° |
| C1 | C2 | H10 | 107.9° | 109.5° |
| O2 | C11 | C12 | 120.8° | 120.3° |
| C11 | C12 | N2 | 123.0° | 119.1° |
| C11 | C12 | C13 | 120.4° | 120.5° |
| C | O | H17 | 109.5° | 117.0° |
| N2 | C12 | C13 | 116.6° | 120.4° |
| C12 | C13 | C14 | 109.5° | 109.4° |
| C12 | C13 | H1 | 109.5° | 109.5° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C13 | C14 | C15 | 121.0° | 120.0° |
| C13 | C14 | C19 | 120.6° | 120.0° |
| C14 | C13 | H1 | 109.5° | 109.4° |
| C14 | C13 | H2 | 109.5° | 109.5° |
| C15 | C14 | C19 | 118.5° | 120.0° |
| C14 | C15 | C16 | 120.6° | 120.0° |
| C14 | C15 | H16 | 119.7° | 120.0° |
| C14 | C19 | C18 | 120.6° | 120.0° |
| C14 | C19 | H13 | 119.7° | 120.0° |
| C15 | C16 | C17 | 120.3° | 120.0° |
| C15 | C16 | H15 | 119.8° | 120.0° |
| C16 | C15 | H16 | 119.7° | 120.0° |
| C19 | C18 | C17 | 120.1° | 120.0° |
| C18 | C19 | H13 | 119.7° | 120.0° |
| C19 | C18 | H14 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | H3 | 120.0° | 120.0° |
| C17 | C16 | H15 | 119.9° | 120.0° |
| C18 | C17 | H3 | 120.0° | 120.0° |
| C17 | C18 | H14 | 119.9° | 120.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H5 | 180.0° | 179.9° |
| C8 | C7 | C6 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 1.9° | 0.0° |
| C8 | C7 | C6 | C5 | 0.8° | 0.1° |
| C7 | C8 | C9 | H4 | 178.1° | 180.0° |
| C8 | C7 | C6 | H11 | 179.3° | 179.9° |
| C9 | C8 | C7 | C6 | 1.2° | 0.0° |
| C8 | C9 | C4 | H4 | 180.0° | 180.0° |
| C8 | C9 | C4 | C5 | 0.7° | 0.0° |
| C8 | C9 | C4 | N | 179.4° | 179.9° |
| C9 | C8 | C7 | H12 | 178.8° | 180.0° |
| C7 | C6 | C5 | H11 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 1.9° | 0.1° |
| C7 | C6 | C5 | C10 | 178.8° | 180.0° |
| C6 | C7 | C8 | H5 | 178.8° | 179.9° |
| C9 | C4 | C5 | C6 | 1.2° | 0.1° |
| C9 | C4 | C5 | N | 179.9° | 179.9° |
| C9 | C4 | C5 | C10 | 179.5° | 180.0° |
| C9 | C4 | N | C3 | 178.1° | 180.0° |
| C4 | C9 | C8 | H5 | 178.1° | 180.0° |
| C6 | C5 | C4 | C10 | 179.3° | 179.9° |
| C6 | C5 | C4 | N | 178.7° | 180.0° |
| C6 | C5 | C10 | N1 | 4.3° | 0.0° |
| C6 | C5 | C10 | N3 | 177.1° | 179.9° |
| C5 | C6 | C7 | H12 | 179.3° | 180.0° |
| C5 | C4 | N | C3 | 1.7° | 0.1° |
| C4 | C5 | C10 | N1 | 176.4° | 179.9° |
| C4 | C5 | C10 | N3 | 2.2° | 0.0° |
| C5 | C4 | C9 | H4 | 179.3° | 180.0° |
| C4 | C5 | C6 | H11 | 178.1° | 180.0° |
| N | C4 | C5 | C10 | 0.6° | 0.1° |
| C4 | N | C3 | N3 | 2.5° | 0.0° |
| C4 | N | C3 | C2 | 173.5° | 179.9° |
| N | C4 | C9 | H4 | 0.6° | 0.0° |
| C5 | C10 | N1 | N3 | 178.5° | 179.9° |
| C5 | C10 | N1 | C11 | 178.6° | 180.0° |
| C5 | C10 | N3 | C3 | 1.5° | 0.1° |
| C5 | C10 | N3 | N2 | 172.1° | 180.0° |
| C10 | C5 | C6 | H11 | 1.2° | 0.1° |
| N | C3 | N3 | C10 | 0.9° | 0.1° |
| N | C3 | N3 | C2 | 176.2° | 179.9° |
| N | C3 | N3 | N2 | 174.6° | 180.0° |
| N | C3 | C2 | C1 | 4.2° | 0.0° |
| N | C3 | C2 | H9 | 125.1° | 120.1° |
| N | C3 | C2 | H10 | 116.7° | 120.0° |
| N1 | C10 | N3 | C3 | 177.0° | 180.0° |
| N1 | C10 | N3 | N2 | 9.4° | 0.0° |
| C10 | N1 | C11 | O2 | 177.6° | 179.9° |
| C10 | N1 | C11 | C12 | 3.6° | 0.0° |
| N3 | C10 | N1 | C11 | 2.9° | 0.0° |
| C10 | N3 | C3 | N2 | 173.7° | 179.9° |
| C10 | N3 | C3 | C2 | 175.3° | 180.0° |
| C10 | N3 | N2 | C12 | 8.4° | 0.0° |
| N1 | C11 | O2 | C12 | 178.8° | 180.0° |
| N1 | C11 | C12 | N2 | 4.2° | 0.0° |
| N1 | C11 | C12 | C13 | 176.9° | 179.9° |
| N3 | C3 | C2 | C1 | 179.4° | 180.0° |
| C3 | N3 | N2 | C12 | 177.7° | 180.0° |
| N3 | C3 | C2 | H9 | 58.5° | 60.0° |
| N3 | C3 | C2 | H10 | 59.7° | 60.0° |
| C2 | C3 | N3 | N2 | 1.6° | 0.0° |
| C3 | C2 | C1 | C | 61.8° | 180.0° |
| C3 | C2 | C1 | H9 | 120.9° | 120.0° |
| C3 | C2 | C1 | H10 | 120.9° | 120.0° |
| C3 | C2 | C1 | H7 | 59.2° | 60.0° |
| C3 | C2 | C1 | H8 | 177.1° | 60.0° |
| C3 | C2 | H9 | H10 | 117.2° | 120.0° |
| O1 | C | C1 | O | 179.7° | 180.0° |
| O1 | C | C1 | C2 | 145.5° | 0.0° |
| O1 | C | C1 | H7 | 24.4° | 120.0° |
| O1 | C | C1 | H8 | 93.5° | 120.0° |
| O1 | C | O | H17 | 0.0° | 0.1° |
| N3 | N2 | C12 | C11 | 2.1° | 0.0° |
| N3 | N2 | C12 | C13 | 176.9° | 179.9° |
| C | C1 | C2 | H7 | 121.1° | 120.0° |
| C | C1 | C2 | H8 | 121.1° | 120.0° |
| C | C1 | H7 | H8 | 116.7° | 120.0° |
| C | C1 | C2 | H9 | 59.1° | 60.0° |
| C | C1 | C2 | H10 | 177.3° | 60.0° |
| C1 | C | O | H17 | 179.7° | 180.0° |
| C2 | C1 | C | O | 34.2° | 180.0° |
| C2 | C1 | H7 | H8 | 116.7° | 120.0° |
| C1 | C2 | H9 | H10 | 117.2° | 120.0° |
| O2 | C11 | C12 | N2 | 177.0° | 180.0° |
| O2 | C11 | C12 | C13 | 2.0° | 0.0° |
| C11 | C12 | N2 | C13 | 179.0° | 179.9° |
| C11 | C12 | C13 | C14 | 82.9° | 65.0° |
| C11 | C12 | C13 | H1 | 37.1° | 54.9° |
| C11 | C12 | C13 | H2 | 157.1° | 175.0° |
| O | C | C1 | H7 | 155.3° | 60.0° |
| O | C | C1 | H8 | 86.8° | 60.0° |
| N2 | C12 | C13 | C14 | 96.0° | 115.0° |
| N2 | C12 | C13 | H1 | 143.9° | 125.0° |
| N2 | C12 | C13 | H2 | 24.0° | 5.0° |
| C12 | C13 | C14 | H1 | 120.0° | 120.0° |
| C12 | C13 | C14 | H2 | 120.0° | 120.0° |
| C12 | C13 | C14 | C15 | 65.5° | 90.0° |
| C12 | C13 | C14 | C19 | 114.3° | 90.3° |
| C12 | C13 | H1 | H2 | 120.0° | 120.0° |
| C13 | C14 | C15 | C19 | 179.7° | 179.7° |
| C13 | C14 | C15 | C16 | 179.9° | 180.0° |
| C13 | C14 | C19 | C18 | 179.9° | 180.0° |
| C14 | C13 | H1 | H2 | 120.0° | 120.0° |
| C13 | C14 | C19 | H13 | 0.1° | 0.0° |
| C13 | C14 | C15 | H16 | 0.1° | 0.3° |
| C14 | C15 | C16 | H16 | 180.0° | 179.7° |
| C15 | C14 | C19 | C18 | 0.2° | 0.3° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C14 | C13 | H1 | 174.5° | 30.0° |
| C15 | C14 | C13 | H2 | 54.5° | 150.0° |
| C15 | C14 | C19 | H13 | 179.8° | 179.7° |
| C14 | C15 | C16 | H15 | 179.6° | 180.0° |
| C19 | C14 | C15 | C16 | 0.2° | 0.3° |
| C14 | C19 | C18 | H13 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C14 | C13 | H1 | 5.7° | 149.7° |
| C19 | C14 | C13 | H2 | 125.7° | 29.7° |
| C14 | C19 | C18 | H14 | 179.6° | 180.0° |
| C19 | C14 | C15 | H16 | 179.8° | 180.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.3° |
| C15 | C16 | C17 | H3 | 179.4° | 180.0° |
| C19 | C18 | C17 | C16 | 0.6° | 0.3° |
| C19 | C18 | C17 | H14 | 180.0° | 179.9° |
| C19 | C18 | C17 | H3 | 179.4° | 180.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.6° |
| C16 | C17 | C18 | H14 | 179.4° | 179.7° |
| C17 | C16 | C15 | H16 | 179.6° | 179.7° |
| C17 | C18 | C19 | H13 | 179.6° | 180.0° |
| C18 | C17 | C16 | H15 | 179.4° | 179.7° |
| H3 | C17 | C18 | H14 | 0.6° | 0.1° |
| H3 | C17 | C16 | H15 | 0.6° | 0.0° |
| H4 | C9 | C8 | H5 | 1.9° | 0.1° |
| H5 | C8 | C7 | H12 | 1.2° | 0.0° |
| H7 | C1 | C2 | H9 | 179.9° | 60.0° |
| H7 | C1 | C2 | H10 | 61.7° | 180.0° |
| H8 | C1 | C2 | H9 | 62.0° | 180.0° |
| H8 | C1 | C2 | H10 | 56.2° | 60.0° |
| H11 | C6 | C7 | H12 | 0.7° | 0.1° |
| H13 | C19 | C18 | H14 | 0.4° | 0.1° |
| H15 | C16 | C15 | H16 | 0.4° | 0.3° |
