7JC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | N2 | sing | 1.46Å | 1.47Å | |
| C10 | C9 | doub | 1.38Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C11 | sing | 1.39Å | 1.40Å | |
| N2 | C12 | sing | 1.34Å | 1.38Å | |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C12 | doub | 1.22Å | 1.21Å | |
| C11 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C12 | N1 | sing | 1.34Å | 1.40Å | |
| S | C1 | sing | 1.71Å | 1.74Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.73Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C8 | S1 | sing | 1.76Å | 1.75Å | |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | S1 | sing | 1.66Å | 1.61Å | |
| N3 | C14 | sing | 1.47Å | 1.49Å | |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.47Å | |
| C17 | C14 | sing | 1.53Å | 1.52Å | |
| N1 | C5 | sing | 1.35Å | 1.40Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C1 | N | doub | 1.29Å | 1.33Å | Aromatic |
| S1 | O3 | doub | 1.42Å | 1.43Å | |
| C14 | C16 | sing | 1.53Å | 1.50Å | |
| C14 | C15 | sing | 1.53Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C5 | O | doub | 1.22Å | 1.20Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | doub | 1.34Å | 1.36Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.39Å | Aromatic |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N2 | C11 | 119.7° | 119.7° |
| C13 | N2 | C12 | 117.4° | 119.6° |
| N2 | C13 | H9 | 109.5° | 109.5° |
| N2 | C13 | H11 | 109.5° | 109.5° |
| N2 | C13 | H10 | 109.5° | 109.5° |
| C9 | C10 | C11 | 121.3° | 119.8° |
| C10 | C9 | C8 | 119.6° | 120.6° |
| C10 | C9 | H7 | 120.2° | 119.7° |
| C9 | C10 | H8 | 119.3° | 120.1° |
| C10 | C11 | N2 | 122.2° | 121.6° |
| C10 | C11 | C6 | 119.0° | 119.7° |
| C11 | C10 | H8 | 119.4° | 120.1° |
| C11 | N2 | C12 | 122.9° | 120.7° |
| N2 | C11 | C6 | 118.9° | 118.8° |
| N2 | C12 | O1 | 121.7° | 118.7° |
| N2 | C12 | N1 | 117.2° | 122.8° |
| C9 | C8 | S1 | 119.4° | 119.8° |
| C9 | C8 | C7 | 120.5° | 120.4° |
| C8 | C9 | H7 | 120.2° | 119.7° |
| O1 | C12 | N1 | 121.1° | 118.6° |
| C11 | C6 | C7 | 120.0° | 120.0° |
| C11 | C6 | C5 | 120.8° | 118.2° |
| C12 | N1 | C5 | 125.4° | 121.3° |
| C12 | N1 | C4 | 116.5° | 119.3° |
| C1 | S | C3 | 90.0° | 90.3° |
| S | C1 | C | 120.4° | 124.9° |
| S | C1 | N | 114.7° | 110.2° |
| S | C3 | C4 | 123.2° | 126.1° |
| S | C3 | C2 | 108.9° | 107.9° |
| O2 | S1 | C8 | 108.4° | 106.4° |
| O2 | S1 | N3 | 104.2° | 106.4° |
| O2 | S1 | O3 | 119.1° | 123.2° |
| C | C1 | N | 124.9° | 124.9° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| S1 | C8 | C7 | 119.8° | 119.8° |
| C8 | S1 | N3 | 106.4° | 107.2° |
| C8 | S1 | O3 | 107.6° | 106.4° |
| C8 | C7 | C6 | 119.3° | 119.5° |
| C8 | C7 | H6 | 120.3° | 120.3° |
| S1 | N3 | C14 | 127.3° | 120.0° |
| N3 | S1 | O3 | 110.4° | 106.4° |
| S1 | N3 | H12 | 104.9° | 120.0° |
| N3 | C14 | C17 | 114.1° | 115.6° |
| N3 | C14 | C16 | 116.3° | 117.5° |
| N3 | C14 | C15 | 115.0° | 117.5° |
| C14 | N3 | H12 | 104.9° | 120.0° |
| C7 | C6 | C5 | 119.2° | 121.7° |
| C6 | C7 | H6 | 120.4° | 120.3° |
| C6 | C5 | N1 | 114.7° | 118.3° |
| C6 | C5 | O | 125.4° | 120.8° |
| C17 | C14 | C16 | 120.0° | 117.5° |
| C17 | C14 | C15 | 120.9° | 117.5° |
| C14 | C17 | H19 | 109.5° | 109.5° |
| C14 | C17 | H18 | 109.4° | 109.6° |
| C14 | C17 | H17 | 109.5° | 109.5° |
| C5 | N1 | C4 | 117.9° | 119.3° |
| N1 | C5 | O | 119.9° | 120.9° |
| N1 | C4 | C3 | 111.8° | 109.5° |
| N1 | C4 | H5 | 108.9° | 109.5° |
| N1 | C4 | H4 | 108.9° | 109.5° |
| C1 | N | C2 | 109.3° | 117.1° |
| C16 | C14 | C15 | 60.5° | 60.0° |
| C14 | C16 | C15 | 59.8° | 60.0° |
| C14 | C16 | H16 | 120.0° | 117.5° |
| C14 | C16 | H15 | 120.0° | 117.5° |
| C14 | C15 | C16 | 59.8° | 60.0° |
| C14 | C15 | H14 | 120.1° | 117.5° |
| C14 | C15 | H13 | 120.0° | 117.5° |
| C16 | C15 | H14 | 120.0° | 117.5° |
| C16 | C15 | H13 | 120.1° | 117.5° |
| C15 | C16 | H16 | 120.1° | 117.5° |
| C15 | C16 | H15 | 120.0° | 117.5° |
| C4 | C3 | C2 | 127.9° | 126.0° |
| C3 | C4 | H5 | 108.9° | 109.4° |
| C3 | C4 | H4 | 108.9° | 109.5° |
| C3 | C2 | N | 117.1° | 114.5° |
| C3 | C2 | H3 | 121.4° | 122.8° |
| N | C2 | H3 | 121.4° | 122.7° |
| H9 | C13 | H11 | 109.5° | 109.4° |
| H9 | C13 | H10 | 109.5° | 109.4° |
| H11 | C13 | H10 | 109.5° | 109.4° |
| H14 | C15 | H13 | 109.4° | 115.5° |
| H16 | C16 | H15 | 109.5° | 115.6° |
| H19 | C17 | H18 | 109.5° | 109.4° |
| H19 | C17 | H17 | 109.5° | 109.4° |
| H18 | C17 | H17 | 109.5° | 109.4° |
| H5 | C4 | H4 | 109.5° | 109.4° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H | 109.5° | 109.4° |
| H2 | C | H | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | N2 | C11 | C10 | 0.4° | 0.1° |
| C13 | N2 | C11 | C12 | 179.5° | 179.9° |
| C13 | N2 | C12 | O1 | 1.2° | 0.2° |
| C13 | N2 | C11 | C6 | 179.9° | 179.8° |
| C13 | N2 | C12 | N1 | 178.4° | 180.0° |
| N2 | C13 | H9 | H11 | 120.0° | 120.0° |
| N2 | C13 | H9 | H10 | 120.0° | 120.0° |
| N2 | C13 | H11 | H10 | 120.0° | 120.1° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | N2 | 178.0° | 179.9° |
| C10 | C9 | C8 | H7 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 2.3° | 0.3° |
| C10 | C9 | C8 | S1 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 6.5° | 0.0° |
| C10 | C11 | N2 | C6 | 179.7° | 179.7° |
| C10 | C11 | N2 | C12 | 179.1° | 180.0° |
| C11 | C10 | C9 | C8 | 5.0° | 0.0° |
| C10 | C11 | C6 | C7 | 1.1° | 0.6° |
| C10 | C11 | C6 | C5 | 179.5° | 180.0° |
| C11 | C10 | C9 | H7 | 175.0° | 179.9° |
| C11 | N2 | C12 | O1 | 179.3° | 179.7° |
| C11 | N2 | C12 | N1 | 2.1° | 0.1° |
| N2 | C11 | C6 | C7 | 179.2° | 179.8° |
| N2 | C11 | C6 | C5 | 0.8° | 0.4° |
| N2 | C11 | C10 | H8 | 1.9° | 0.1° |
| C11 | N2 | C13 | H9 | 180.0° | 90.0° |
| C11 | N2 | C13 | H11 | 60.0° | 150.0° |
| C11 | N2 | C13 | H10 | 60.0° | 30.0° |
| N2 | C12 | O1 | N1 | 177.0° | 179.8° |
| C12 | N2 | C11 | C6 | 0.6° | 0.3° |
| N2 | C12 | N1 | C5 | 2.5° | 0.2° |
| N2 | C12 | N1 | C4 | 177.6° | 180.0° |
| C12 | N2 | C13 | H9 | 0.5° | 90.1° |
| C12 | N2 | C13 | H11 | 119.5° | 29.9° |
| C12 | N2 | C13 | H10 | 120.5° | 150.0° |
| C9 | C8 | S1 | O2 | 60.2° | 156.5° |
| C9 | C8 | S1 | C7 | 173.5° | 179.9° |
| C9 | C8 | S1 | N3 | 51.5° | 90.1° |
| C9 | C8 | C7 | C6 | 5.4° | 0.3° |
| C9 | C8 | S1 | O3 | 169.8° | 23.5° |
| C9 | C8 | C7 | H6 | 174.6° | 180.0° |
| C8 | C9 | C10 | H8 | 175.0° | 180.0° |
| O1 | C12 | N1 | C5 | 179.6° | 179.9° |
| O1 | C12 | N1 | C4 | 5.3° | 0.2° |
| C11 | C6 | C7 | C8 | 2.6° | 0.6° |
| C11 | C6 | C7 | C5 | 178.4° | 179.4° |
| C11 | C6 | C5 | N1 | 0.6° | 0.1° |
| C11 | C6 | C5 | O | 179.8° | 180.0° |
| C11 | C6 | C7 | H6 | 177.3° | 179.7° |
| C6 | C11 | C10 | H8 | 177.7° | 179.7° |
| C12 | N1 | C5 | C6 | 1.1° | 0.1° |
| C12 | N1 | C5 | C4 | 175.1° | 179.8° |
| C12 | N1 | C5 | O | 178.6° | 179.8° |
| C12 | N1 | C4 | C3 | 83.2° | 90.0° |
| C12 | N1 | C4 | H5 | 37.2° | 30.0° |
| C12 | N1 | C4 | H4 | 156.5° | 149.9° |
| S | C1 | C | N | 178.8° | 179.6° |
| C1 | S | C3 | C4 | 178.5° | 180.0° |
| C1 | S | C3 | C2 | 0.5° | 0.0° |
| S | C1 | N | C2 | 1.1° | 0.1° |
| S | C1 | C | H1 | 0.0° | 90.3° |
| S | C1 | C | H2 | 120.0° | 29.7° |
| S | C1 | C | H | 120.0° | 149.7° |
| C3 | S | C1 | C | 179.9° | 179.7° |
| S | C3 | C4 | N1 | 74.2° | 90.0° |
| C3 | S | C1 | N | 0.9° | 0.0° |
| S | C3 | C4 | C2 | 178.7° | 180.0° |
| S | C3 | C2 | N | 0.0° | 0.1° |
| S | C3 | C2 | H3 | 180.0° | 179.9° |
| S | C3 | C4 | H5 | 46.2° | 30.0° |
| S | C3 | C4 | H4 | 165.5° | 150.0° |
| O2 | S1 | C8 | N3 | 111.6° | 113.5° |
| O2 | S1 | C8 | O3 | 130.1° | 133.0° |
| O2 | S1 | C8 | C7 | 126.3° | 23.5° |
| O2 | S1 | N3 | O3 | 129.0° | 133.0° |
| O2 | S1 | N3 | C14 | 172.1° | 177.4° |
| O2 | S1 | N3 | H12 | 65.5° | 2.6° |
| C | C1 | N | C2 | 180.0° | 179.8° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.1° |
| C8 | S1 | N3 | O3 | 116.5° | 113.5° |
| C8 | S1 | N3 | C14 | 73.4° | 63.9° |
| S1 | C8 | C7 | C6 | 178.8° | 179.8° |
| S1 | C8 | C7 | H6 | 1.1° | 0.1° |
| S1 | C8 | C9 | H7 | 0.0° | 0.1° |
| C8 | S1 | N3 | H12 | 48.9° | 116.1° |
| C7 | C8 | S1 | N3 | 122.1° | 90.0° |
| C8 | C7 | C6 | H6 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 178.9° | 180.0° |
| C7 | C8 | S1 | O3 | 3.8° | 156.5° |
| C7 | C8 | C9 | H7 | 173.4° | 180.0° |
| S1 | N3 | C14 | H12 | 122.4° | 180.0° |
| S1 | N3 | C14 | C17 | 67.6° | 83.1° |
| S1 | N3 | C14 | C16 | 146.1° | 62.6° |
| S1 | N3 | C14 | C15 | 78.2° | 131.2° |
| N3 | C14 | C17 | C16 | 144.9° | 145.7° |
| N3 | C14 | C17 | C15 | 143.6° | 145.7° |
| C14 | N3 | S1 | O3 | 43.0° | 49.6° |
| N3 | C14 | C16 | C15 | 105.1° | 107.5° |
| N3 | C14 | C15 | H14 | 2.1° | 0.0° |
| N3 | C14 | C15 | H13 | 143.2° | 145.0° |
| N3 | C14 | C16 | H16 | 145.4° | 145.0° |
| N3 | C14 | C16 | H15 | 4.3° | 0.0° |
| N3 | C14 | C17 | H19 | 180.0° | 148.5° |
| N3 | C14 | C17 | H18 | 60.0° | 28.4° |
| N3 | C14 | C17 | H17 | 60.0° | 91.6° |
| C7 | C6 | C5 | N1 | 179.0° | 179.5° |
| C7 | C6 | C5 | O | 1.4° | 0.6° |
| C6 | C5 | N1 | O | 179.7° | 179.9° |
| C6 | C5 | N1 | C4 | 176.2° | 180.0° |
| C5 | C6 | C7 | H6 | 1.1° | 0.3° |
| C17 | C14 | C16 | C15 | 110.7° | 107.5° |
| C17 | C14 | C15 | H14 | 141.2° | 145.0° |
| C17 | C14 | C15 | H13 | 0.1° | 0.0° |
| C17 | C14 | C16 | H16 | 1.3° | 0.0° |
| C17 | C14 | C16 | H15 | 139.9° | 145.0° |
| C17 | C14 | N3 | H12 | 54.8° | 96.9° |
| C14 | C17 | H19 | H18 | 120.0° | 120.1° |
| C14 | C17 | H19 | H17 | 120.0° | 120.0° |
| C14 | C17 | H18 | H17 | 120.0° | 120.1° |
| C5 | N1 | C4 | C3 | 92.3° | 89.9° |
| C5 | N1 | C4 | H5 | 147.3° | 150.2° |
| C5 | N1 | C4 | H4 | 28.0° | 30.2° |
| C4 | N1 | C5 | O | 3.5° | 0.1° |
| N1 | C4 | C3 | H5 | 120.3° | 119.9° |
| N1 | C4 | C3 | H4 | 120.4° | 120.1° |
| N1 | C4 | C3 | C2 | 104.6° | 90.1° |
| N1 | C4 | H5 | H4 | 118.9° | 120.0° |
| C1 | N | C2 | C3 | 0.7° | 0.1° |
| C1 | N | C2 | H3 | 179.3° | 180.0° |
| N | C1 | C | H1 | 178.8° | 90.0° |
| N | C1 | C | H2 | 58.8° | 149.9° |
| N | C1 | C | H | 61.2° | 29.9° |
| O3 | S1 | N3 | H12 | 165.4° | 130.4° |
| C14 | C16 | C15 | H16 | 109.4° | 107.4° |
| C14 | C16 | C15 | H15 | 109.4° | 107.5° |
| C16 | C14 | C15 | H14 | 109.4° | 107.5° |
| C16 | C14 | C15 | H13 | 109.4° | 107.5° |
| C14 | C16 | H16 | H15 | 144.8° | 145.6° |
| C16 | C14 | N3 | H12 | 91.5° | 117.4° |
| C16 | C14 | C17 | H19 | 35.1° | 65.8° |
| C16 | C14 | C17 | H18 | 155.1° | 174.1° |
| C16 | C14 | C17 | H17 | 84.9° | 54.1° |
| C14 | C15 | H14 | H13 | 144.8° | 145.6° |
| C15 | C14 | N3 | H12 | 159.4° | 48.8° |
| C15 | C14 | C17 | H19 | 36.4° | 2.8° |
| C15 | C14 | C17 | H18 | 83.6° | 117.2° |
| C15 | C14 | C17 | H17 | 156.4° | 122.7° |
| C16 | C15 | H14 | H13 | 144.9° | 145.7° |
| C15 | C16 | H16 | H15 | 144.9° | 145.8° |
| C4 | C3 | C2 | N | 178.9° | 180.0° |
| C4 | C3 | C2 | H3 | 1.1° | 0.1° |
| C3 | C4 | H5 | H4 | 118.9° | 120.0° |
| C3 | C2 | N | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H5 | 135.1° | 150.0° |
| C2 | C3 | C4 | H4 | 15.8° | 30.0° |
| H7 | C9 | C10 | H8 | 5.0° | 0.1° |
| H9 | C13 | H11 | H10 | 120.0° | 119.9° |
| H14 | C15 | C16 | H16 | 141.2° | 145.0° |
| H14 | C15 | C16 | H15 | 0.1° | 0.1° |
| H13 | C15 | C16 | H16 | 0.0° | 0.0° |
| H13 | C15 | C16 | H15 | 141.2° | 145.1° |
| H19 | C17 | H18 | H17 | 120.0° | 119.9° |
| H1 | C | H2 | H | 120.0° | 119.9° |
