JRD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.35Å | 1.34Å | Aromatic |
| C8 | N1 | doub | 1.30Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C6 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.42Å | Aromatic |
| C5 | N | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C | N | sing | 1.35Å | 1.41Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| N | C10 | sing | 1.39Å | 1.39Å | |
| N2 | C10 | doub | 1.30Å | 1.30Å | Aromatic |
| N2 | C11 | sing | 1.33Å | 1.38Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.47Å | |
| C11 | C18 | doub | 1.35Å | 1.36Å | Aromatic |
| C12 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| S1 | C18 | sing | 1.76Å | 1.72Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 128.6° | 126.8° |
| C9 | C8 | N1 | 122.1° | 126.8° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C8 | C9 | H12 | 109.5° | 109.4° |
| C8 | C9 | H14 | 109.4° | 109.5° |
| C8 | C7 | C6 | 107.0° | 103.9° |
| C7 | C8 | N1 | 109.3° | 106.4° |
| C8 | C7 | H11 | 126.5° | 128.0° |
| C7 | C6 | C5 | 130.8° | 126.7° |
| C7 | C6 | O1 | 109.8° | 106.5° |
| C6 | C7 | H11 | 126.5° | 128.1° |
| C8 | N1 | O1 | 105.6° | 111.6° |
| C5 | C6 | O1 | 119.4° | 126.8° |
| C6 | C5 | N | 113.3° | 109.5° |
| C6 | C5 | H10 | 108.5° | 109.5° |
| C6 | C5 | H9 | 108.5° | 109.4° |
| C6 | O1 | N1 | 108.3° | 111.6° |
| C5 | N | C | 117.4° | 120.0° |
| C5 | N | C10 | 117.8° | 120.0° |
| N | C5 | H10 | 108.5° | 109.5° |
| N | C5 | H9 | 108.5° | 109.5° |
| C2 | C1 | C | 112.5° | 109.4° |
| C2 | C1 | H | 108.7° | 109.5° |
| C2 | C1 | H1 | 108.7° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C | N | 119.0° | 119.9° |
| C1 | C | O | 121.3° | 120.0° |
| C | C1 | H | 108.7° | 109.5° |
| C | C1 | H1 | 108.7° | 109.5° |
| N | C | O | 119.6° | 120.0° |
| C | N | C10 | 122.4° | 120.1° |
| N | C10 | N2 | 120.6° | 125.3° |
| N | C10 | S1 | 123.3° | 125.4° |
| C10 | N2 | C11 | 110.6° | 117.0° |
| N2 | C10 | S1 | 115.6° | 109.4° |
| N2 | C11 | C12 | 117.9° | 122.3° |
| N2 | C11 | C18 | 114.5° | 115.4° |
| C10 | S1 | C18 | 87.7° | 90.0° |
| C14 | C13 | C12 | 120.5° | 119.9° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| C13 | C14 | H16 | 119.8° | 119.9° |
| C14 | C13 | H15 | 119.7° | 120.1° |
| C13 | C12 | C11 | 120.4° | 120.1° |
| C13 | C12 | C17 | 118.5° | 119.8° |
| C12 | C13 | H15 | 119.8° | 120.1° |
| C14 | C15 | C16 | 119.8° | 120.3° |
| C14 | C15 | H17 | 120.1° | 119.9° |
| C15 | C14 | H16 | 119.8° | 120.0° |
| C12 | C11 | C18 | 127.4° | 122.3° |
| C11 | C12 | C17 | 120.6° | 120.1° |
| C11 | C18 | S1 | 111.5° | 108.2° |
| C11 | C18 | H20 | 124.3° | 125.9° |
| C12 | C17 | C16 | 120.4° | 119.9° |
| C12 | C17 | H19 | 119.8° | 120.1° |
| C15 | C16 | C17 | 120.4° | 120.1° |
| C15 | C16 | H18 | 119.8° | 119.9° |
| C16 | C15 | H17 | 120.1° | 119.9° |
| S1 | C18 | H20 | 124.3° | 125.9° |
| C16 | C17 | H19 | 119.8° | 120.1° |
| C17 | C16 | H18 | 119.8° | 119.9° |
| H | C1 | H1 | 109.5° | 109.5° |
| H2 | C2 | H4 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.4° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.5° | 109.5° |
| H13 | C9 | H12 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.4° | 109.5° |
| H12 | C9 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | N1 | 178.2° | 179.7° |
| C9 | C8 | C7 | C6 | 177.3° | 179.9° |
| C9 | C8 | N1 | O1 | 178.0° | 179.9° |
| C8 | C9 | H13 | H12 | 120.0° | 120.0° |
| C8 | C9 | H13 | H14 | 120.0° | 120.1° |
| C8 | C9 | H12 | H14 | 120.0° | 120.0° |
| C9 | C8 | C7 | H11 | 2.6° | 0.3° |
| C8 | C7 | C6 | H11 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 176.2° | 179.9° |
| C8 | C7 | C6 | O1 | 1.1° | 0.4° |
| C7 | C8 | N1 | O1 | 0.3° | 0.2° |
| C7 | C8 | C9 | H13 | 178.0° | 89.7° |
| C7 | C8 | C9 | H12 | 62.0° | 30.3° |
| C7 | C8 | C9 | H14 | 58.0° | 150.3° |
| C6 | C7 | C8 | N1 | 0.9° | 0.4° |
| C7 | C6 | C5 | O1 | 177.1° | 179.7° |
| C7 | C6 | O1 | N1 | 0.9° | 0.3° |
| C7 | C6 | C5 | N | 73.2° | 89.7° |
| C7 | C6 | C5 | H10 | 47.4° | 30.3° |
| C7 | C6 | C5 | H9 | 166.3° | 150.3° |
| C8 | N1 | O1 | C6 | 0.3° | 0.0° |
| N1 | C8 | C9 | H13 | 0.0° | 90.0° |
| N1 | C8 | C9 | H12 | 120.0° | 150.0° |
| N1 | C8 | C9 | H14 | 120.0° | 30.1° |
| N1 | C8 | C7 | H11 | 179.2° | 180.0° |
| C5 | C6 | O1 | N1 | 176.8° | 180.0° |
| C6 | C5 | N | H10 | 120.6° | 120.0° |
| C6 | C5 | N | H9 | 120.5° | 120.0° |
| C6 | C5 | N | C | 134.5° | 90.0° |
| C6 | C5 | N | C10 | 62.3° | 90.0° |
| C6 | C5 | H10 | H9 | 118.3° | 120.0° |
| C5 | C6 | C7 | H11 | 3.7° | 0.2° |
| O1 | C6 | C5 | N | 103.9° | 90.0° |
| O1 | C6 | C5 | H10 | 135.5° | 150.1° |
| O1 | C6 | C5 | H9 | 16.7° | 30.0° |
| O1 | C6 | C7 | H11 | 179.0° | 179.9° |
| C5 | N | C | C1 | 37.4° | 179.7° |
| C5 | N | C | C10 | 162.4° | 180.0° |
| C5 | N | C | O | 140.7° | 0.0° |
| C5 | N | C10 | N2 | 7.0° | 179.7° |
| C5 | N | C10 | S1 | 179.2° | 0.0° |
| N | C5 | H10 | H9 | 118.3° | 120.0° |
| C2 | C1 | C | H | 120.4° | 120.0° |
| C2 | C1 | C | H1 | 120.5° | 120.0° |
| C2 | C1 | C | N | 169.0° | 180.0° |
| C2 | C1 | C | O | 12.9° | 0.3° |
| C2 | C1 | H | H1 | 118.6° | 120.0° |
| C1 | C2 | H2 | H4 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H3 | 120.0° | 120.0° |
| C1 | C | N | O | 178.1° | 179.7° |
| C1 | C | N | C10 | 160.3° | 0.3° |
| C | C1 | H | H1 | 118.6° | 120.0° |
| C | C1 | C2 | H2 | 180.0° | 60.0° |
| C | C1 | C2 | H4 | 60.0° | 60.0° |
| C | C1 | C2 | H3 | 60.0° | 180.0° |
| C | N | C10 | N2 | 169.3° | 0.3° |
| C | N | C10 | S1 | 18.5° | 180.0° |
| N | C | C1 | H | 70.6° | 60.0° |
| N | C | C1 | H1 | 48.5° | 60.0° |
| C | N | C5 | H10 | 13.9° | 150.0° |
| C | N | C5 | H9 | 105.0° | 30.0° |
| O | C | N | C10 | 21.6° | 180.0° |
| O | C | C1 | H | 107.5° | 119.7° |
| O | C | C1 | H1 | 133.4° | 120.2° |
| N | C10 | N2 | S1 | 172.8° | 179.7° |
| N | C10 | N2 | C11 | 170.1° | 179.7° |
| N | C10 | S1 | C18 | 170.8° | 180.0° |
| C10 | N | C5 | H10 | 177.1° | 30.0° |
| C10 | N | C5 | H9 | 58.2° | 150.0° |
| C10 | N2 | C11 | C12 | 172.9° | 179.8° |
| C10 | N2 | C11 | C18 | 2.5° | 0.6° |
| N2 | C10 | S1 | C18 | 1.8° | 0.3° |
| C11 | N2 | C10 | S1 | 2.7° | 0.5° |
| N2 | C11 | C12 | C13 | 29.1° | 179.9° |
| N2 | C11 | C12 | C18 | 174.8° | 179.6° |
| N2 | C11 | C12 | C17 | 142.7° | 0.3° |
| N2 | C11 | C18 | S1 | 1.2° | 0.3° |
| N2 | C11 | C18 | H20 | 178.8° | 179.8° |
| C10 | S1 | C18 | C11 | 0.3° | 0.0° |
| C10 | S1 | C18 | H20 | 179.7° | 179.9° |
| C14 | C13 | C12 | H15 | 180.0° | 179.5° |
| C13 | C14 | C15 | H16 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 171.0° | 179.8° |
| C14 | C13 | C12 | C17 | 0.9° | 0.4° |
| C13 | C14 | C15 | C16 | 0.5° | 0.2° |
| C13 | C14 | C15 | H17 | 179.5° | 179.8° |
| C12 | C13 | C14 | C15 | 1.2° | 0.5° |
| C13 | C12 | C11 | C17 | 171.7° | 179.8° |
| C13 | C12 | C11 | C18 | 156.1° | 0.3° |
| C13 | C12 | C17 | C16 | 3.6° | 0.2° |
| C13 | C12 | C17 | H19 | 176.4° | 179.7° |
| C12 | C13 | C14 | H16 | 178.8° | 179.7° |
| C14 | C15 | C16 | H17 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 2.2° | 0.1° |
| C14 | C15 | C16 | H18 | 177.8° | 180.0° |
| C15 | C14 | C13 | H15 | 178.8° | 180.0° |
| C12 | C11 | C18 | S1 | 173.8° | 180.0° |
| C11 | C12 | C17 | C16 | 168.3° | 179.9° |
| C12 | C11 | C18 | H20 | 6.2° | 0.1° |
| C11 | C12 | C17 | H19 | 11.7° | 0.1° |
| C11 | C12 | C13 | H15 | 8.9° | 0.3° |
| C18 | C11 | C12 | C17 | 32.1° | 179.9° |
| C11 | C18 | S1 | H20 | 180.0° | 179.9° |
| C12 | C17 | C16 | C15 | 4.3° | 0.1° |
| C12 | C17 | C16 | H19 | 180.0° | 179.9° |
| C12 | C17 | C16 | H18 | 175.7° | 180.0° |
| C17 | C12 | C13 | H15 | 179.1° | 180.0° |
| C15 | C16 | C17 | H18 | 180.0° | 179.9° |
| C15 | C16 | C17 | H19 | 175.7° | 180.0° |
| C16 | C15 | C14 | H16 | 179.5° | 180.0° |
| C17 | C16 | C15 | H17 | 177.8° | 179.9° |
| H | C1 | C2 | H2 | 59.6° | 180.0° |
| H | C1 | C2 | H4 | 60.4° | 60.0° |
| H | C1 | C2 | H3 | 179.6° | 60.0° |
| H1 | C1 | C2 | H2 | 59.5° | 60.0° |
| H1 | C1 | C2 | H4 | 179.5° | 179.9° |
| H1 | C1 | C2 | H3 | 60.5° | 60.1° |
| H2 | C2 | H4 | H3 | 119.9° | 120.0° |
| H13 | C9 | H12 | H14 | 120.0° | 120.0° |
| H19 | C17 | C16 | H18 | 4.3° | 0.1° |
| H18 | C16 | C15 | H17 | 2.2° | 0.1° |
| H17 | C15 | C14 | H16 | 0.5° | 0.0° |
| H16 | C14 | C13 | H15 | 1.2° | 0.2° |
