J9Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| N1 | C17 | sing | 1.35Å | 1.33Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O1 | C17 | doub | 1.22Å | 1.24Å | |
| P1 | O2 | sing | 1.57Å | 1.59Å | |
| P1 | O3 | sing | 1.61Å | 1.55Å | |
| P1 | O4 | doub | 1.57Å | 1.47Å | |
| P1 | O5 | sing | 1.57Å | 1.48Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O3 | C18 | sing | 1.43Å | 1.45Å | |
| S3 | C13 | sing | 1.76Å | 1.71Å | Aromatic |
| S3 | C16 | sing | 1.76Å | 1.67Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.51Å | 1.48Å | |
| C7 | C8 | sing | 1.53Å | 1.59Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | C18 | sing | 1.53Å | 1.56Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.37Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.47Å | 1.38Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.1° | 120.0° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C1 | C6 | C5 | 118.7° | 120.0° |
| C1 | C6 | C7 | 120.7° | 120.0° |
| C8 | N1 | C17 | 117.3° | 120.0° |
| C8 | N1 | HN1 | 121.4° | 120.0° |
| N1 | C8 | C7 | 109.6° | 109.5° |
| N1 | C8 | C18 | 108.2° | 109.5° |
| N1 | C8 | H8 | 111.8° | 109.4° |
| C17 | N1 | HN1 | 121.3° | 120.0° |
| N1 | C17 | O1 | 118.6° | 120.0° |
| N1 | C17 | C16 | 122.1° | 120.0° |
| O1 | C17 | C16 | 119.2° | 119.9° |
| O2 | P1 | O3 | 99.6° | 109.4° |
| O2 | P1 | O4 | 106.7° | 109.4° |
| O2 | P1 | O5 | 104.9° | 109.5° |
| O3 | P1 | O4 | 108.1° | 109.5° |
| O3 | P1 | O5 | 111.9° | 109.5° |
| P1 | O3 | C18 | 114.7° | 123.0° |
| O4 | P1 | O5 | 122.9° | 109.5° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C3 | C4 | H4 | 119.7° | 120.0° |
| O3 | C18 | C8 | 109.3° | 109.5° |
| O3 | C18 | H18 | 109.6° | 109.5° |
| O3 | C18 | H18A | 109.5° | 109.5° |
| C13 | S3 | C16 | 93.8° | 91.6° |
| S3 | C13 | C12 | 129.6° | 130.6° |
| S3 | C13 | C14 | 110.4° | 109.6° |
| S3 | C16 | C15 | 113.1° | 110.7° |
| S3 | C16 | C17 | 127.5° | 124.6° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.1° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | C7 | 120.4° | 120.0° |
| C6 | C7 | C8 | 116.1° | 109.5° |
| C6 | C7 | H7 | 107.3° | 109.5° |
| C6 | C7 | H7A | 107.3° | 109.4° |
| C8 | C7 | H7 | 107.3° | 109.5° |
| C8 | C7 | H7A | 107.3° | 109.5° |
| C7 | C8 | C18 | 113.8° | 109.5° |
| C7 | C8 | H8 | 106.0° | 109.5° |
| H7 | C7 | H7A | 111.6° | 109.4° |
| C18 | C8 | H8 | 107.4° | 109.5° |
| C8 | C18 | H18 | 109.5° | 109.5° |
| C8 | C18 | H18A | 109.5° | 109.5° |
| C10 | C9 | C14 | 121.2° | 120.5° |
| C10 | C9 | H9 | 119.4° | 119.8° |
| C9 | C10 | C11 | 119.5° | 120.7° |
| C9 | C10 | H10 | 120.2° | 119.7° |
| C14 | C9 | H9 | 119.4° | 119.7° |
| C9 | C14 | C13 | 119.0° | 118.6° |
| C9 | C14 | C15 | 129.0° | 128.8° |
| C11 | C10 | H10 | 120.2° | 119.6° |
| C10 | C11 | C12 | 120.9° | 120.1° |
| C10 | C11 | H11 | 119.5° | 120.0° |
| C12 | C11 | H11 | 119.5° | 119.9° |
| C11 | C12 | C13 | 119.4° | 120.2° |
| C11 | C12 | H12 | 120.3° | 119.9° |
| C13 | C12 | H12 | 120.3° | 119.9° |
| C12 | C13 | C14 | 120.0° | 119.8° |
| C13 | C14 | C15 | 112.0° | 112.6° |
| C14 | C15 | C16 | 110.7° | 115.6° |
| C14 | C15 | H15 | 124.7° | 122.2° |
| C16 | C15 | H15 | 124.7° | 122.2° |
| C15 | C16 | C17 | 119.4° | 124.7° |
| H18 | C18 | H18A | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| C2 | C1 | C6 | C5 | 2.4° | 0.0° |
| C2 | C1 | C6 | C7 | 172.4° | 179.9° |
| C6 | C1 | C2 | C3 | 1.5° | 0.1° |
| C6 | C1 | C2 | H2 | 178.5° | 180.0° |
| C1 | C6 | C5 | C4 | 2.3° | 0.1° |
| C1 | C6 | C5 | C7 | 174.8° | 180.0° |
| C1 | C6 | C5 | H5 | 177.7° | 180.0° |
| C1 | C6 | C7 | C8 | 67.1° | 90.0° |
| C1 | C6 | C7 | H7 | 52.9° | 150.0° |
| C1 | C6 | C7 | H7A | 173.0° | 30.1° |
| H1 | C1 | C2 | C3 | 178.5° | 179.7° |
| H1 | C1 | C2 | H2 | 1.5° | 0.4° |
| H1 | C1 | C6 | C5 | 177.7° | 179.6° |
| H1 | C1 | C6 | C7 | 7.6° | 0.3° |
| C8 | N1 | C17 | HN1 | 180.0° | 179.9° |
| C8 | N1 | C17 | O1 | 1.9° | 0.0° |
| N1 | C8 | C18 | O3 | 174.6° | 65.0° |
| N1 | C8 | C7 | C6 | 62.3° | 65.0° |
| N1 | C8 | C7 | C18 | 121.3° | 120.0° |
| N1 | C8 | C7 | H8 | 120.8° | 119.9° |
| N1 | C8 | C7 | H7 | 57.7° | 55.0° |
| N1 | C8 | C7 | H7A | 177.7° | 175.0° |
| N1 | C8 | C18 | H8 | 120.9° | 119.9° |
| C8 | N1 | C17 | C16 | 178.0° | 180.0° |
| N1 | C8 | C18 | H18 | 65.4° | 55.0° |
| N1 | C8 | C18 | H18A | 54.6° | 175.0° |
| N1 | C17 | O1 | C16 | 179.9° | 180.0° |
| N1 | C17 | C16 | S3 | 167.7° | 0.0° |
| C17 | N1 | C8 | C7 | 84.2° | 155.0° |
| C17 | N1 | C8 | C18 | 151.1° | 85.0° |
| C17 | N1 | C8 | H8 | 33.0° | 35.0° |
| N1 | C17 | C16 | C15 | 10.7° | 180.0° |
| HN1 | N1 | C17 | O1 | 178.0° | 179.9° |
| HN1 | N1 | C8 | C7 | 95.8° | 25.1° |
| HN1 | N1 | C8 | C18 | 28.9° | 94.9° |
| HN1 | N1 | C8 | H8 | 147.0° | 145.1° |
| HN1 | N1 | C17 | C16 | 2.0° | 0.1° |
| O1 | C17 | C16 | S3 | 12.3° | 179.9° |
| O1 | C17 | C16 | C15 | 169.3° | 0.0° |
| O2 | P1 | O3 | O4 | 111.2° | 120.0° |
| O2 | P1 | O3 | O5 | 110.5° | 120.0° |
| O2 | P1 | O4 | O5 | 121.0° | 120.0° |
| O2 | P1 | O3 | C18 | 35.9° | 65.0° |
| O3 | P1 | O4 | O5 | 132.7° | 120.0° |
| P1 | O3 | C18 | C8 | 100.0° | 180.0° |
| P1 | O3 | C18 | H18 | 140.0° | 60.0° |
| P1 | O3 | C18 | H18A | 20.0° | 60.0° |
| O4 | P1 | O3 | C18 | 147.2° | 54.9° |
| O5 | P1 | O3 | C18 | 74.5° | 175.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| H2 | C2 | C3 | C4 | 179.5° | 180.0° |
| H2 | C2 | C3 | H3 | 0.5° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.3° | 0.1° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | H4 | 0.5° | 0.1° |
| O3 | C18 | C8 | C7 | 63.4° | 55.0° |
| O3 | C18 | C8 | H18 | 120.0° | 120.0° |
| O3 | C18 | C8 | H18A | 120.0° | 120.0° |
| O3 | C18 | C8 | H8 | 53.7° | 175.0° |
| O3 | C18 | H18 | H18A | 120.1° | 120.0° |
| S3 | C13 | C14 | C9 | 179.0° | 180.0° |
| S3 | C13 | C12 | C11 | 179.5° | 179.9° |
| S3 | C13 | C12 | C14 | 179.0° | 180.0° |
| S3 | C13 | C12 | H12 | 0.5° | 0.0° |
| S3 | C13 | C14 | C15 | 1.9° | 0.0° |
| C13 | S3 | C16 | C15 | 0.7° | 0.0° |
| C13 | S3 | C16 | C17 | 177.8° | 180.0° |
| C16 | S3 | C13 | C12 | 179.8° | 180.0° |
| C16 | S3 | C13 | C14 | 0.7° | 0.0° |
| S3 | C16 | C15 | C14 | 1.8° | 0.0° |
| S3 | C16 | C15 | C17 | 178.6° | 180.0° |
| S3 | C16 | C15 | H15 | 178.2° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 172.5° | 179.9° |
| H4 | C4 | C5 | C6 | 178.6° | 179.9° |
| H4 | C4 | C5 | H5 | 1.4° | 0.0° |
| C5 | C6 | C7 | C8 | 107.6° | 90.1° |
| C5 | C6 | C7 | H7 | 132.4° | 29.9° |
| C5 | C6 | C7 | H7A | 12.4° | 149.9° |
| H5 | C5 | C6 | C7 | 7.5° | 0.1° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7A | 117.3° | 119.9° |
| C6 | C7 | C8 | C18 | 176.4° | 175.0° |
| C6 | C7 | C8 | H8 | 58.5° | 55.0° |
| C8 | C7 | H7 | H7A | 117.3° | 120.0° |
| C7 | C8 | C18 | H8 | 117.0° | 120.0° |
| C7 | C8 | C18 | H18 | 56.7° | 175.0° |
| C7 | C8 | C18 | H18A | 176.6° | 65.0° |
| H7 | C7 | C8 | C18 | 63.6° | 65.0° |
| H7 | C7 | C8 | H8 | 178.5° | 175.0° |
| H7A | C7 | C8 | C18 | 56.4° | 55.0° |
| H7A | C7 | C8 | H8 | 61.5° | 65.0° |
| C8 | C18 | H18 | H18A | 120.1° | 120.0° |
| H8 | C8 | C18 | H18 | 173.7° | 64.9° |
| H8 | C8 | C18 | H18A | 66.3° | 55.0° |
| C10 | C9 | C14 | H9 | 180.0° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.3° | 0.0° |
| C9 | C10 | C11 | H11 | 178.7° | 180.0° |
| C10 | C9 | C14 | C13 | 2.9° | 0.1° |
| C10 | C9 | C14 | C15 | 179.5° | 179.9° |
| C14 | C9 | C10 | C11 | 2.7° | 0.1° |
| C14 | C9 | C10 | H10 | 177.3° | 180.0° |
| C9 | C14 | C13 | C12 | 1.8° | 0.0° |
| C9 | C14 | C13 | C15 | 177.1° | 180.0° |
| C9 | C14 | C15 | C16 | 179.1° | 180.0° |
| C9 | C14 | C15 | H15 | 0.9° | 0.0° |
| H9 | C9 | C10 | C11 | 177.3° | 180.0° |
| H9 | C9 | C10 | H10 | 2.7° | 0.1° |
| H9 | C9 | C14 | C13 | 177.0° | 180.0° |
| H9 | C9 | C14 | C15 | 0.5° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| H10 | C10 | C11 | C12 | 178.7° | 180.0° |
| H10 | C10 | C11 | H11 | 1.3° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| H11 | C11 | C12 | C13 | 179.8° | 180.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| C12 | C13 | C14 | C15 | 178.9° | 180.0° |
| H12 | C12 | C13 | C14 | 179.5° | 180.0° |
| C13 | C14 | C15 | C16 | 2.4° | 0.0° |
| C13 | C14 | C15 | H15 | 177.6° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 176.8° | 180.0° |
| H15 | C15 | C16 | C17 | 3.2° | 0.1° |
